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 1bih_1_A DATA FIRST_RESID 5 DATA SEQUENCE KYPVLKDQPA EVLFRENNPT VLEcIIEGND QGVKYSWKKD GKSYNWQEHN DATA SEQUENCE AALRKDEGSL VFLRPQASDE GHYQcFAETP AGVASSRVIS FRKTYLIASP DATA SEQUENCE AKTHEKTPIE GRPFQLDCVL PNAYPKPLIT WKKRLSGADP NADVTDFDRR DATA SEQUENCE ITAGPDGNLY FTIVTKEDVS DIYKYVCTAK NAAVDEEVVL VEYEIKGVTK DATA SEQUENCE DNSGYKGEPV PQYVSKDMMA KAGDVTMIYc MYGSNPMGYP NYFKNGKDVN DATA SEQUENCE GNPEDRITRH NRTSGKRLLF KTTLPEDEGV YTcEVDNGVG KPQKHSLKLT DATA SEQUENCE VVSAPKYEQK PEKVIVVKQG QDVTIPCKVT GLPAPNVVWS HNAKPLSGGR DATA SEQUENCE ATVTDSGLVI KGVKNGDKGY YGCRATNEHG DKYFETLVQV N 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.515 176.600 -0.142 0.000 0.988 5 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 5 K CB 0.000 32.540 32.500 0.067 0.000 1.064 6 Y N 1.881 122.210 120.300 0.048 0.000 2.659 6 Y HA 0.383 4.933 4.550 -0.000 0.000 0.333 6 Y C -2.240 173.709 175.900 0.082 0.000 1.064 6 Y CA -2.053 56.082 58.100 0.057 0.000 1.141 6 Y CB 1.119 39.613 38.460 0.056 0.000 1.316 6 Y HN 0.147 nan 8.280 nan 0.000 0.509 7 P HA 0.210 nan 4.420 nan 0.000 0.279 7 P C -1.433 176.041 177.300 0.289 0.000 1.318 7 P CA 0.116 63.358 63.100 0.237 0.000 0.819 7 P CB 0.463 32.291 31.700 0.213 0.000 0.927 8 V N 3.005 123.042 119.914 0.205 0.000 2.888 8 V HA 0.405 4.525 4.120 -0.000 0.000 0.309 8 V C 0.170 176.317 176.094 0.089 0.000 1.114 8 V CA -1.182 61.227 62.300 0.182 0.000 0.940 8 V CB 2.194 34.138 31.823 0.201 0.000 1.021 8 V HN 0.272 nan 8.190 nan 0.000 0.426 9 L N 2.879 124.119 121.223 0.028 0.000 2.397 9 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 9 L C 0.703 177.606 176.870 0.054 0.000 1.148 9 L CA -0.224 54.626 54.840 0.016 0.000 0.825 9 L CB 0.862 42.892 42.059 -0.049 0.000 1.117 9 L HN 0.647 nan 8.230 nan 0.000 0.456 10 K N 1.784 122.214 120.400 0.051 0.000 2.202 10 K HA 0.113 4.432 4.320 -0.000 0.000 0.264 10 K C -0.650 175.987 176.600 0.062 0.000 1.010 10 K CA -0.537 55.788 56.287 0.062 0.000 0.940 10 K CB 0.816 33.346 32.500 0.050 0.000 0.983 10 K HN 0.447 nan 8.250 nan 0.000 0.475 11 D N 1.981 122.437 120.400 0.093 0.000 2.362 11 D HA 0.018 4.658 4.640 -0.000 0.000 0.238 11 D C 0.307 176.638 176.300 0.052 0.000 1.212 11 D CA 0.411 54.470 54.000 0.098 0.000 0.902 11 D CB 0.680 41.588 40.800 0.181 0.000 1.180 11 D HN 0.294 nan 8.370 nan 0.000 0.445 12 Q N 0.107 119.921 119.800 0.024 0.000 2.456 12 Q HA 0.497 4.837 4.340 -0.000 0.000 0.284 12 Q C -3.011 173.000 176.000 0.019 0.000 1.061 12 Q CA -1.721 54.094 55.803 0.020 0.000 0.799 12 Q CB 0.925 29.666 28.738 0.005 0.000 1.445 12 Q HN 0.151 nan 8.270 nan 0.000 0.411 13 P HA 0.134 nan 4.420 nan 0.000 0.271 13 P C 0.101 177.425 177.300 0.040 0.000 1.218 13 P CA 0.144 63.268 63.100 0.040 0.000 0.780 13 P CB 0.731 32.460 31.700 0.047 0.000 0.901 14 A N 2.156 125.002 122.820 0.042 0.000 1.969 14 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 14 A C 0.985 178.616 177.584 0.079 0.000 1.169 14 A CA 1.430 53.494 52.037 0.046 0.000 0.635 14 A CB -0.517 18.509 19.000 0.044 0.000 0.810 14 A HN 0.788 nan 8.150 nan 0.000 0.445 15 E N -1.508 118.747 120.200 0.090 0.000 2.343 15 E HA 0.542 4.892 4.350 -0.000 0.000 0.278 15 E C -1.989 174.686 176.600 0.124 0.000 0.910 15 E CA -0.749 55.729 56.400 0.129 0.000 0.757 15 E CB 2.102 31.882 29.700 0.133 0.000 1.218 15 E HN -0.066 nan 8.360 nan 0.000 0.435 16 V N 4.638 124.662 119.914 0.185 0.000 2.443 16 V HA 0.347 4.467 4.120 -0.000 0.000 0.293 16 V C -0.307 175.898 176.094 0.185 0.000 1.021 16 V CA -0.651 61.769 62.300 0.200 0.000 0.848 16 V CB 1.050 33.034 31.823 0.269 0.000 0.998 16 V HN 0.614 nan 8.190 nan 0.000 0.424 17 L N 5.390 126.647 121.223 0.057 0.000 2.399 17 L HA 0.755 5.095 4.340 -0.000 0.000 0.265 17 L C -0.415 176.424 176.870 -0.051 0.000 1.089 17 L CA -0.374 54.418 54.840 -0.079 0.000 0.802 17 L CB 0.729 42.710 42.059 -0.129 0.000 1.180 17 L HN 0.679 nan 8.230 nan 0.000 0.454 18 F N -1.435 118.338 119.950 -0.295 0.000 2.591 18 F HA 0.731 5.258 4.527 -0.000 0.000 0.309 18 F C -0.697 174.998 175.800 -0.176 0.000 1.098 18 F CA -1.379 56.462 58.000 -0.265 0.000 0.937 18 F CB 1.374 40.084 39.000 -0.484 0.000 1.250 18 F HN 0.228 nan 8.300 nan 0.000 0.447 19 R N 2.129 122.687 120.500 0.098 0.000 2.254 19 R HA 0.235 4.575 4.340 -0.000 0.000 0.318 19 R C -0.359 176.054 176.300 0.188 0.000 1.031 19 R CA -0.724 55.402 56.100 0.044 0.000 0.905 19 R CB 1.038 31.359 30.300 0.035 0.000 1.050 19 R HN 0.802 nan 8.270 nan 0.000 0.456 20 E N 2.221 122.511 120.200 0.150 0.000 2.760 20 E HA -0.295 4.055 4.350 -0.000 0.000 0.268 20 E C -0.163 176.524 176.600 0.145 0.000 0.935 20 E CA 1.036 57.564 56.400 0.214 0.000 0.960 20 E CB 0.099 29.867 29.700 0.113 0.000 0.931 20 E HN 0.690 nan 8.360 nan 0.000 0.483 21 N N 1.099 119.877 118.700 0.130 0.000 2.961 21 N HA -0.289 4.451 4.740 -0.000 0.000 0.223 21 N C -0.403 175.150 175.510 0.072 0.000 0.866 21 N CA 1.076 54.174 53.050 0.080 0.000 1.030 21 N CB -0.778 37.745 38.487 0.061 0.000 1.037 21 N HN 0.564 nan 8.380 nan 0.000 0.608 22 N N 1.208 119.963 118.700 0.091 0.000 2.455 22 N HA 0.212 4.951 4.740 -0.000 0.000 0.280 22 N C -2.833 172.723 175.510 0.077 0.000 1.055 22 N CA -1.538 51.558 53.050 0.076 0.000 0.961 22 N CB 1.018 39.552 38.487 0.078 0.000 1.121 22 N HN -0.116 nan 8.380 nan 0.000 0.476 23 P HA 0.019 nan 4.420 nan 0.000 0.262 23 P C -0.777 176.570 177.300 0.078 0.000 1.199 23 P CA 0.172 63.313 63.100 0.067 0.000 0.763 23 P CB 0.671 32.397 31.700 0.044 0.000 0.790 24 T N 1.008 115.629 114.554 0.111 0.000 2.909 24 T HA 0.580 4.930 4.350 -0.000 0.000 0.299 24 T C -1.011 173.754 174.700 0.108 0.000 1.073 24 T CA -0.861 61.316 62.100 0.128 0.000 0.999 24 T CB 1.529 70.519 68.868 0.203 0.000 1.098 24 T HN 0.149 nan 8.240 nan 0.000 0.477 25 V N 3.823 123.763 119.914 0.043 0.000 2.628 25 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 25 V C -1.421 174.610 176.094 -0.105 0.000 1.045 25 V CA -1.109 61.157 62.300 -0.057 0.000 0.905 25 V CB 1.465 33.249 31.823 -0.065 0.000 0.997 25 V HN 0.929 nan 8.190 nan 0.000 0.436 26 L N 4.968 126.034 121.223 -0.263 0.000 2.297 26 L HA 0.559 4.898 4.340 -0.000 0.000 0.277 26 L C 0.292 177.118 176.870 -0.074 0.000 1.040 26 L CA 0.012 54.681 54.840 -0.285 0.000 0.867 26 L CB 0.584 42.220 42.059 -0.706 0.000 1.244 26 L HN 0.877 nan 8.230 nan 0.000 0.433 27 E N 1.953 122.158 120.200 0.009 0.000 2.485 27 E HA 0.043 4.392 4.350 -0.000 0.000 0.266 27 E C -0.394 176.277 176.600 0.118 0.000 1.090 27 E CA 0.952 57.379 56.400 0.044 0.000 0.987 27 E CB 0.389 30.103 29.700 0.024 0.000 0.974 27 E HN 0.644 nan 8.360 nan 0.000 0.455 28 c N 4.174 122.792 118.600 0.030 0.000 2.706 28 c HA 0.303 4.873 4.570 -0.000 0.000 0.393 28 c C -1.572 172.470 174.090 -0.080 0.000 0.830 28 c CA -0.541 55.765 56.329 -0.039 0.000 1.151 28 c CB -1.327 41.122 42.510 -0.102 0.000 1.416 28 c HN 0.570 nan 8.230 nan 0.000 0.589 29 I N 4.547 125.107 120.570 -0.017 0.000 2.460 29 I HA 0.561 4.731 4.170 -0.000 0.000 0.298 29 I C 0.115 176.283 176.117 0.086 0.000 0.989 29 I CA -0.518 60.791 61.300 0.016 0.000 1.173 29 I CB 1.426 39.433 38.000 0.012 0.000 1.338 29 I HN 0.338 nan 8.210 nan 0.000 0.456 30 I N 4.549 125.207 120.570 0.146 0.000 2.306 30 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 30 I C 0.372 176.550 176.117 0.101 0.000 1.036 30 I CA -0.289 61.093 61.300 0.138 0.000 1.221 30 I CB 0.885 38.991 38.000 0.176 0.000 1.385 30 I HN 0.691 nan 8.210 nan 0.000 0.472 31 E N 3.993 124.246 120.200 0.088 0.000 2.404 31 E HA 0.412 4.762 4.350 -0.000 0.000 0.261 31 E C 0.786 177.440 176.600 0.090 0.000 1.074 31 E CA 1.016 57.464 56.400 0.081 0.000 0.917 31 E CB 0.768 30.518 29.700 0.083 0.000 0.965 31 E HN 0.810 nan 8.360 nan 0.000 0.433 32 G N 3.111 111.953 108.800 0.071 0.000 2.598 32 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 32 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 32 G C -0.178 174.754 174.900 0.053 0.000 1.302 32 G CA -0.175 44.962 45.100 0.061 0.000 0.903 32 G HN 0.653 nan 8.290 nan 0.000 0.575 33 N N 2.448 121.173 118.700 0.040 0.000 2.394 33 N HA 0.237 4.977 4.740 -0.000 0.000 0.288 33 N C 0.460 176.004 175.510 0.057 0.000 1.272 33 N CA 0.712 53.782 53.050 0.033 0.000 1.004 33 N CB -0.015 38.475 38.487 0.006 0.000 1.393 33 N HN 0.661 nan 8.380 nan 0.000 0.488 34 D N 1.578 122.014 120.400 0.059 0.000 3.168 34 D HA 0.007 4.647 4.640 -0.000 0.000 0.255 34 D C -0.528 175.805 176.300 0.056 0.000 1.314 34 D CA -0.389 53.651 54.000 0.067 0.000 0.900 34 D CB -0.079 40.783 40.800 0.103 0.000 1.072 34 D HN 0.189 nan 8.370 nan 0.000 0.487 35 Q N 0.235 120.060 119.800 0.041 0.000 2.257 35 Q HA 0.469 4.809 4.340 -0.000 0.000 0.255 35 Q C 1.220 177.235 176.000 0.026 0.000 0.920 35 Q CA -0.379 55.445 55.803 0.035 0.000 0.927 35 Q CB 1.398 30.154 28.738 0.029 0.000 1.229 35 Q HN 0.449 nan 8.270 nan 0.000 0.433 36 G N 1.300 110.116 108.800 0.027 0.000 2.225 36 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 36 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 36 G C 0.065 174.957 174.900 -0.013 0.000 1.024 36 G CA 0.547 45.657 45.100 0.017 0.000 0.784 36 G HN 0.594 nan 8.290 nan 0.000 0.507 37 V N -0.875 119.010 119.914 -0.050 0.000 2.509 37 V HA 0.747 4.867 4.120 -0.000 0.000 0.284 37 V C 0.206 176.171 176.094 -0.215 0.000 1.047 37 V CA -0.726 61.467 62.300 -0.177 0.000 0.952 37 V CB 1.179 32.818 31.823 -0.306 0.000 0.988 37 V HN 0.285 nan 8.190 nan 0.000 0.469 38 K N 6.136 126.409 120.400 -0.212 0.000 2.274 38 K HA 0.506 4.825 4.320 -0.000 0.000 0.262 38 K C -1.712 174.805 176.600 -0.139 0.000 0.961 38 K CA -0.324 55.921 56.287 -0.070 0.000 0.833 38 K CB 1.787 34.303 32.500 0.027 0.000 1.102 38 K HN 0.712 nan 8.250 nan 0.000 0.436 39 Y N 0.653 120.974 120.300 0.036 0.000 2.334 39 Y HA 0.323 4.872 4.550 -0.000 0.000 0.328 39 Y C 0.453 176.379 175.900 0.044 0.000 1.130 39 Y CA -0.513 57.558 58.100 -0.048 0.000 1.163 39 Y CB 1.754 40.125 38.460 -0.148 0.000 1.207 39 Y HN 0.514 nan 8.280 nan 0.000 0.471 40 S N 0.603 116.382 115.700 0.131 0.000 2.546 40 S HA 0.574 5.043 4.470 -0.000 0.000 0.272 40 S C -1.636 173.037 174.600 0.121 0.000 1.140 40 S CA -1.150 57.224 58.200 0.290 0.000 0.920 40 S CB 0.956 64.339 63.200 0.305 0.000 1.083 40 S HN 0.584 nan 8.310 nan 0.000 0.476 41 W N 1.345 122.828 121.300 0.304 0.000 2.578 41 W HA 0.697 5.357 4.660 -0.000 0.000 0.346 41 W C 0.219 176.907 176.519 0.281 0.000 1.075 41 W CA -0.589 56.877 57.345 0.203 0.000 1.233 41 W CB 1.464 31.007 29.460 0.138 0.000 1.358 41 W HN 0.543 nan 8.180 nan 0.000 0.574 42 K N 2.114 122.772 120.400 0.430 0.000 2.471 42 K HA 0.324 4.643 4.320 -0.000 0.000 0.252 42 K C -0.920 175.763 176.600 0.138 0.000 0.938 42 K CA -1.005 55.475 56.287 0.322 0.000 0.796 42 K CB 1.946 34.677 32.500 0.385 0.000 1.161 42 K HN 0.344 nan 8.250 nan 0.000 0.425 43 K N 2.738 123.149 120.400 0.017 0.000 2.221 43 K HA 0.174 4.494 4.320 -0.000 0.000 0.258 43 K C -0.810 175.720 176.600 -0.116 0.000 0.944 43 K CA -0.268 55.824 56.287 -0.326 0.000 0.823 43 K CB 1.085 33.176 32.500 -0.682 0.000 1.113 43 K HN 0.544 nan 8.250 nan 0.000 0.431 44 D N 2.889 123.233 120.400 -0.093 0.000 2.860 44 D HA -0.236 4.404 4.640 -0.000 0.000 0.229 44 D C 0.757 177.088 176.300 0.053 0.000 1.169 44 D CA 2.062 56.074 54.000 0.019 0.000 0.737 44 D CB -1.023 39.774 40.800 -0.005 0.000 1.080 44 D HN 1.049 nan 8.370 nan 0.000 0.424 45 G N -1.421 107.419 108.800 0.067 0.000 3.586 45 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.212 45 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.212 45 G C 0.452 175.405 174.900 0.088 0.000 1.411 45 G CA 0.302 45.451 45.100 0.081 0.000 0.898 45 G HN 0.366 nan 8.290 nan 0.000 0.575 46 K N 1.718 122.163 120.400 0.075 0.000 2.336 46 K HA 0.408 4.728 4.320 -0.000 0.000 0.262 46 K C 0.834 177.504 176.600 0.116 0.000 0.992 46 K CA 0.509 56.844 56.287 0.079 0.000 0.927 46 K CB 1.029 33.569 32.500 0.067 0.000 0.956 46 K HN 0.543 nan 8.250 nan 0.000 0.495 47 S N 1.694 117.462 115.700 0.114 0.000 2.549 47 S HA 0.007 4.477 4.470 -0.000 0.000 0.279 47 S C -0.728 173.987 174.600 0.191 0.000 1.321 47 S CA -0.339 57.957 58.200 0.161 0.000 1.054 47 S CB 0.116 63.384 63.200 0.113 0.000 0.899 47 S HN 0.384 nan 8.310 nan 0.000 0.497 48 Y N 4.765 125.147 120.300 0.136 0.000 2.341 48 Y HA 0.396 4.946 4.550 -0.000 0.000 0.340 48 Y C 0.105 176.099 175.900 0.157 0.000 0.997 48 Y CA -0.662 57.503 58.100 0.108 0.000 1.149 48 Y CB 0.753 39.297 38.460 0.139 0.000 1.171 48 Y HN 0.685 nan 8.280 nan 0.000 0.494 49 N N 7.343 125.819 118.700 -0.375 0.000 2.949 49 N HA 0.005 4.745 4.740 -0.000 0.000 0.243 49 N C 0.374 175.621 175.510 -0.438 0.000 1.113 49 N CA -0.273 52.584 53.050 -0.321 0.000 0.980 49 N CB 0.067 38.409 38.487 -0.243 0.000 1.256 49 N HN 0.951 nan 8.380 nan 0.000 0.508 50 W N 2.933 124.075 121.300 -0.263 0.000 2.358 50 W HA -0.167 4.493 4.660 -0.000 0.000 0.303 50 W C 1.334 177.799 176.519 -0.090 0.000 1.208 50 W CA 0.797 58.033 57.345 -0.182 0.000 1.274 50 W CB -0.368 29.073 29.460 -0.031 0.000 1.138 50 W HN 0.256 nan 8.180 nan 0.000 0.515 51 Q N 1.048 120.423 119.800 -0.708 0.000 2.118 51 Q HA -0.278 4.062 4.340 -0.000 0.000 0.211 51 Q C 2.040 177.942 176.000 -0.163 0.000 0.998 51 Q CA 2.901 58.441 55.803 -0.438 0.000 0.872 51 Q CB -0.606 27.797 28.738 -0.560 0.000 0.925 51 Q HN 0.577 nan 8.270 nan 0.000 0.414 52 E N -0.751 119.361 120.200 -0.147 0.000 2.106 52 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 52 E C 0.566 177.178 176.600 0.020 0.000 0.984 52 E CA 0.487 56.856 56.400 -0.051 0.000 0.806 52 E CB 0.051 29.731 29.700 -0.032 0.000 0.750 52 E HN 0.476 nan 8.360 nan 0.000 0.458 53 H N -0.314 118.689 119.070 -0.112 0.000 2.309 53 H HA 0.093 4.649 4.556 -0.000 0.000 0.341 53 H C 0.300 175.634 175.328 0.011 0.000 1.677 53 H CA -0.172 55.858 56.048 -0.030 0.000 1.440 53 H CB 0.383 30.152 29.762 0.012 0.000 1.693 53 H HN 0.016 nan 8.280 nan 0.000 0.608 54 N N 0.153 118.967 118.700 0.190 0.000 3.052 54 N HA 0.250 4.990 4.740 -0.000 0.000 0.302 54 N C -1.294 174.263 175.510 0.079 0.000 1.332 54 N CA -0.333 52.785 53.050 0.112 0.000 1.129 54 N CB -0.016 38.535 38.487 0.106 0.000 1.436 54 N HN 0.427 nan 8.380 nan 0.000 0.536 55 A N 0.302 123.153 122.820 0.051 0.000 2.485 55 A HA 0.927 5.247 4.320 -0.000 0.000 0.292 55 A C -1.340 176.259 177.584 0.025 0.000 1.147 55 A CA -0.597 51.384 52.037 -0.093 0.000 0.750 55 A CB 1.786 20.564 19.000 -0.369 0.000 1.331 55 A HN 0.295 nan 8.150 nan 0.000 0.419 56 A N -0.310 122.455 122.820 -0.093 0.000 2.594 56 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 56 A C -1.817 175.626 177.584 -0.235 0.000 1.071 56 A CA -0.412 51.613 52.037 -0.019 0.000 0.685 56 A CB 0.975 19.975 19.000 -0.001 0.000 1.285 56 A HN 0.921 nan 8.150 nan 0.000 0.405 57 L N 1.390 122.468 121.223 -0.242 0.000 2.312 57 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 57 L C 0.851 177.608 176.870 -0.189 0.000 1.070 57 L CA -0.128 54.497 54.840 -0.358 0.000 0.805 57 L CB 1.061 42.842 42.059 -0.464 0.000 1.174 57 L HN 0.847 nan 8.230 nan 0.000 0.434 58 R N 1.931 122.311 120.500 -0.200 0.000 2.811 58 R HA 0.027 4.367 4.340 -0.000 0.000 0.265 58 R C 1.228 177.460 176.300 -0.114 0.000 1.026 58 R CA 0.335 56.354 56.100 -0.135 0.000 1.142 58 R CB 0.414 30.631 30.300 -0.137 0.000 1.027 58 R HN 0.502 nan 8.270 nan 0.000 0.465 59 K N 1.192 121.552 120.400 -0.067 0.000 1.981 59 K HA -0.159 4.161 4.320 -0.000 0.000 0.227 59 K C 0.662 177.238 176.600 -0.039 0.000 1.030 59 K CA 1.817 58.083 56.287 -0.036 0.000 1.042 59 K CB -0.193 32.298 32.500 -0.015 0.000 0.749 59 K HN 0.617 nan 8.250 nan 0.000 0.445 60 D N 2.042 122.425 120.400 -0.028 0.000 2.346 60 D HA 0.007 4.647 4.640 -0.000 0.000 0.248 60 D C 0.055 176.329 176.300 -0.043 0.000 1.173 60 D CA 0.586 54.584 54.000 -0.003 0.000 0.878 60 D CB 0.050 40.860 40.800 0.018 0.000 0.919 60 D HN 0.368 nan 8.370 nan 0.000 0.513 61 E N -1.760 118.328 120.200 -0.187 0.000 2.442 61 E HA 0.587 4.937 4.350 -0.000 0.000 0.261 61 E C 0.784 176.809 176.600 -0.958 0.000 0.935 61 E CA -1.097 55.052 56.400 -0.418 0.000 0.856 61 E CB 0.483 30.036 29.700 -0.245 0.000 1.571 61 E HN -0.112 nan 8.360 nan 0.000 0.431 62 G N -0.162 107.876 108.800 -1.269 0.000 3.159 62 G HA2 0.031 3.990 3.960 -0.000 0.000 0.232 62 G HA3 0.031 3.990 3.960 -0.000 0.000 0.232 62 G C 0.084 174.838 174.900 -0.244 0.000 1.116 62 G CA -0.257 44.152 45.100 -1.152 0.000 0.767 62 G HN 0.249 nan 8.290 nan 0.000 0.547 63 S N 0.365 115.956 115.700 -0.182 0.000 2.626 63 S HA 0.073 4.543 4.470 -0.000 0.000 0.303 63 S C -0.143 174.350 174.600 -0.180 0.000 1.256 63 S CA -0.055 58.128 58.200 -0.029 0.000 1.069 63 S CB 0.798 63.936 63.200 -0.103 0.000 0.807 63 S HN 0.330 nan 8.310 nan 0.000 0.500 64 L N 6.738 127.731 121.223 -0.383 0.000 2.257 64 L HA 0.530 4.870 4.340 -0.000 0.000 0.290 64 L C -0.782 175.701 176.870 -0.644 0.000 1.044 64 L CA -0.195 54.163 54.840 -0.804 0.000 0.810 64 L CB 0.931 41.991 42.059 -1.665 0.000 1.193 64 L HN 0.376 nan 8.230 nan 0.000 0.425 65 V N 5.905 125.529 119.914 -0.484 0.000 2.394 65 V HA 0.361 4.481 4.120 -0.000 0.000 0.282 65 V C -0.205 175.691 176.094 -0.331 0.000 1.031 65 V CA -0.325 61.800 62.300 -0.292 0.000 0.881 65 V CB 0.947 32.672 31.823 -0.164 0.000 0.982 65 V HN 0.526 nan 8.190 nan 0.000 0.451 66 F N 4.637 124.459 119.950 -0.213 0.000 2.421 66 F HA 0.375 4.902 4.527 -0.000 0.000 0.358 66 F C 1.191 176.949 175.800 -0.071 0.000 1.115 66 F CA -0.374 57.544 58.000 -0.137 0.000 1.160 66 F CB 1.131 40.036 39.000 -0.159 0.000 1.123 66 F HN 0.374 nan 8.300 nan 0.000 0.508 67 L N 2.956 124.224 121.223 0.075 0.000 2.478 67 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 67 L C 1.003 177.919 176.870 0.076 0.000 1.140 67 L CA 0.719 55.594 54.840 0.057 0.000 0.842 67 L CB -0.180 41.901 42.059 0.036 0.000 0.953 67 L HN 0.527 nan 8.230 nan 0.000 0.452 68 R N 0.619 121.184 120.500 0.109 0.000 2.980 68 R HA 0.147 4.487 4.340 -0.000 0.000 0.211 68 R C -2.857 173.492 176.300 0.081 0.000 1.542 68 R CA -0.914 55.235 56.100 0.082 0.000 0.924 68 R CB 0.994 31.335 30.300 0.068 0.000 1.492 68 R HN -0.198 nan 8.270 nan 0.000 0.436 69 P HA 0.090 nan 4.420 nan 0.000 0.271 69 P C -0.720 176.519 177.300 -0.101 0.000 1.216 69 P CA -0.138 62.814 63.100 -0.247 0.000 0.776 69 P CB 1.313 32.435 31.700 -0.964 0.000 0.881 70 Q N 0.914 120.692 119.800 -0.037 0.000 2.418 70 Q HA 0.613 4.953 4.340 -0.000 0.000 0.276 70 Q C 1.282 177.405 176.000 0.205 0.000 1.081 70 Q CA -0.601 55.265 55.803 0.105 0.000 0.864 70 Q CB 1.086 29.880 28.738 0.094 0.000 1.384 70 Q HN 0.392 nan 8.270 nan 0.000 0.467 71 A N -0.021 122.908 122.820 0.181 0.000 1.972 71 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 71 A C 1.533 179.209 177.584 0.154 0.000 1.169 71 A CA 1.982 54.118 52.037 0.166 0.000 0.635 71 A CB -0.832 18.198 19.000 0.050 0.000 0.810 71 A HN 0.696 nan 8.150 nan 0.000 0.446 72 S N -0.715 115.061 115.700 0.127 0.000 2.603 72 S HA -0.037 4.433 4.470 -0.000 0.000 0.229 72 S C 0.776 175.485 174.600 0.181 0.000 0.972 72 S CA 0.869 59.145 58.200 0.128 0.000 0.935 72 S CB -0.168 63.098 63.200 0.110 0.000 0.769 72 S HN 0.518 nan 8.310 nan 0.000 0.536 73 D N 1.290 121.797 120.400 0.178 0.000 2.367 73 D HA 0.128 4.768 4.640 -0.000 0.000 0.207 73 D C 0.495 176.952 176.300 0.261 0.000 1.034 73 D CA 0.114 54.226 54.000 0.186 0.000 0.861 73 D CB 0.111 40.846 40.800 -0.107 0.000 0.943 73 D HN 0.582 nan 8.370 nan 0.000 0.515 74 E N 0.402 120.755 120.200 0.255 0.000 2.458 74 E HA 0.295 4.645 4.350 -0.000 0.000 0.264 74 E C 0.578 177.337 176.600 0.265 0.000 1.097 74 E CA 0.431 56.984 56.400 0.256 0.000 0.973 74 E CB 0.812 30.574 29.700 0.104 0.000 0.963 74 E HN 0.194 nan 8.360 nan 0.000 0.451 75 G N 1.168 110.118 108.800 0.251 0.000 2.359 75 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.293 75 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.293 75 G C -1.710 173.294 174.900 0.173 0.000 1.300 75 G CA -0.954 44.199 45.100 0.088 0.000 0.888 75 G HN 0.468 nan 8.290 nan 0.000 0.541 76 H N -0.007 119.146 119.070 0.137 0.000 2.556 76 H HA 0.577 5.133 4.556 -0.000 0.000 0.310 76 H C -0.912 174.447 175.328 0.053 0.000 1.057 76 H CA -0.284 55.849 56.048 0.142 0.000 1.264 76 H CB 0.682 30.480 29.762 0.060 0.000 1.404 76 H HN 0.371 nan 8.280 nan 0.000 0.462 77 Y N 1.362 121.753 120.300 0.151 0.000 2.377 77 Y HA 0.318 4.867 4.550 -0.000 0.000 0.339 77 Y C 0.545 176.508 175.900 0.106 0.000 1.011 77 Y CA -0.679 57.488 58.100 0.111 0.000 1.093 77 Y CB 1.835 40.299 38.460 0.006 0.000 1.201 77 Y HN 0.515 nan 8.280 nan 0.000 0.455 78 Q N 1.981 121.875 119.800 0.157 0.000 2.372 78 Q HA 0.670 5.010 4.340 -0.000 0.000 0.273 78 Q C -1.621 174.049 176.000 -0.549 0.000 1.078 78 Q CA -0.698 54.963 55.803 -0.236 0.000 0.806 78 Q CB 2.193 30.699 28.738 -0.387 0.000 1.332 78 Q HN 0.892 nan 8.270 nan 0.000 0.435 79 c N 3.755 121.760 118.600 -0.992 0.000 2.435 79 c HA 0.856 5.425 4.570 -0.000 0.000 0.333 79 c C -1.604 171.760 174.090 -1.209 0.000 1.202 79 c CA -0.389 55.155 56.329 -1.309 0.000 1.830 79 c CB 0.214 41.769 42.510 -1.591 0.000 2.326 79 c HN 0.786 nan 8.230 nan 0.000 0.507 80 F N 3.732 123.428 119.950 -0.423 0.000 2.562 80 F HA 0.613 5.140 4.527 -0.000 0.000 0.319 80 F C 0.379 176.022 175.800 -0.262 0.000 1.154 80 F CA -0.394 57.437 58.000 -0.283 0.000 0.931 80 F CB 1.445 40.331 39.000 -0.190 0.000 1.198 80 F HN 0.849 nan 8.300 nan 0.000 0.444 81 A N 2.690 125.427 122.820 -0.138 0.000 2.258 81 A HA 0.543 4.863 4.320 -0.000 0.000 0.316 81 A C -0.391 177.062 177.584 -0.218 0.000 1.279 81 A CA -0.567 51.284 52.037 -0.310 0.000 0.876 81 A CB 0.502 19.248 19.000 -0.423 0.000 1.170 81 A HN 0.769 nan 8.150 nan 0.000 0.520 82 E N 2.250 122.339 120.200 -0.185 0.000 2.152 82 E HA 0.419 4.769 4.350 -0.000 0.000 0.285 82 E C 0.262 176.811 176.600 -0.085 0.000 1.043 82 E CA -0.038 56.309 56.400 -0.090 0.000 0.839 82 E CB 0.598 30.264 29.700 -0.058 0.000 1.069 82 E HN 0.757 nan 8.360 nan 0.000 0.399 83 T N 0.841 115.396 114.554 0.003 0.000 2.888 83 T HA 0.424 4.774 4.350 -0.000 0.000 0.288 83 T C -1.863 172.871 174.700 0.056 0.000 1.063 83 T CA -1.684 60.436 62.100 0.033 0.000 1.010 83 T CB 1.406 70.333 68.868 0.099 0.000 1.214 83 T HN 0.166 nan 8.240 nan 0.000 0.533 84 P HA -0.090 nan 4.420 nan 0.000 0.217 84 P C 1.463 178.780 177.300 0.029 0.000 1.148 84 P CA 1.493 64.616 63.100 0.037 0.000 0.828 84 P CB -0.397 31.329 31.700 0.044 0.000 0.783 85 A N -1.046 121.794 122.820 0.035 0.000 1.970 85 A HA 0.384 4.704 4.320 -0.000 0.000 0.216 85 A C 1.411 178.948 177.584 -0.078 0.000 1.170 85 A CA 1.632 53.633 52.037 -0.059 0.000 0.645 85 A CB -0.720 18.177 19.000 -0.171 0.000 0.816 85 A HN 0.415 nan 8.150 nan 0.000 0.447 86 G N -2.552 106.289 108.800 0.067 0.000 2.491 86 G HA2 0.337 4.297 3.960 -0.000 0.000 0.183 86 G HA3 0.337 4.297 3.960 -0.000 0.000 0.183 86 G C -1.459 173.591 174.900 0.251 0.000 1.221 86 G CA 0.052 45.211 45.100 0.099 0.000 0.996 86 G HN 0.610 nan 8.290 nan 0.000 0.474 87 V N 1.737 121.821 119.914 0.284 0.000 2.380 87 V HA 0.713 4.832 4.120 -0.000 0.000 0.286 87 V C 0.741 176.792 176.094 -0.072 0.000 1.015 87 V CA -0.068 62.289 62.300 0.095 0.000 0.834 87 V CB 0.592 32.403 31.823 -0.020 0.000 1.009 87 V HN 1.546 nan 8.190 nan 0.000 0.428 88 A N 4.303 126.788 122.820 -0.558 0.000 2.332 88 A HA 0.823 5.143 4.320 -0.000 0.000 0.258 88 A C 0.391 177.818 177.584 -0.262 0.000 1.087 88 A CA -0.169 51.352 52.037 -0.859 0.000 0.802 88 A CB 0.485 18.916 19.000 -0.947 0.000 1.042 88 A HN 0.895 nan 8.150 nan 0.000 0.489 89 S N -0.011 115.580 115.700 -0.181 0.000 2.549 89 S HA 0.649 5.118 4.470 -0.000 0.000 0.280 89 S C -0.188 174.219 174.600 -0.320 0.000 1.109 89 S CA -0.289 57.778 58.200 -0.221 0.000 0.905 89 S CB 1.556 64.699 63.200 -0.095 0.000 1.081 89 S HN 1.359 nan 8.310 nan 0.000 0.477 90 S N 1.224 116.628 115.700 -0.493 0.000 2.713 90 S HA 0.654 5.124 4.470 -0.000 0.000 0.283 90 S C 0.219 174.540 174.600 -0.465 0.000 1.161 90 S CA -0.956 57.021 58.200 -0.371 0.000 0.999 90 S CB 0.597 63.575 63.200 -0.369 0.000 1.039 90 S HN 0.919 nan 8.310 nan 0.000 0.548 91 R N 0.155 120.484 120.500 -0.285 0.000 2.738 91 R HA 0.496 4.836 4.340 -0.000 0.000 0.275 91 R C -0.860 175.295 176.300 -0.242 0.000 1.121 91 R CA -0.745 55.194 56.100 -0.267 0.000 1.207 91 R CB -0.271 29.954 30.300 -0.125 0.000 1.141 91 R HN 0.402 nan 8.270 nan 0.000 0.571 92 V N 2.627 122.429 119.914 -0.187 0.000 2.455 92 V HA 0.183 4.303 4.120 -0.000 0.000 0.273 92 V C 0.416 176.493 176.094 -0.028 0.000 1.045 92 V CA -0.224 62.005 62.300 -0.118 0.000 0.976 92 V CB 0.364 32.106 31.823 -0.135 0.000 0.993 92 V HN 0.526 nan 8.190 nan 0.000 0.475 93 I N 3.995 124.604 120.570 0.066 0.000 2.331 93 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 93 I C 0.607 176.879 176.117 0.258 0.000 0.998 93 I CA 0.078 61.456 61.300 0.130 0.000 1.267 93 I CB 1.573 39.648 38.000 0.126 0.000 1.386 93 I HN 0.561 nan 8.210 nan 0.000 0.476 94 S N 6.581 122.442 115.700 0.269 0.000 2.439 94 S HA 0.315 4.785 4.470 -0.000 0.000 0.282 94 S C -0.664 174.153 174.600 0.362 0.000 1.170 94 S CA -0.385 58.050 58.200 0.391 0.000 1.054 94 S CB -0.015 63.377 63.200 0.320 0.000 0.956 94 S HN 0.337 nan 8.310 nan 0.000 0.490 95 F N 7.073 127.115 119.950 0.153 0.000 2.361 95 F HA 0.566 5.092 4.527 -0.000 0.000 0.364 95 F C 0.381 176.257 175.800 0.128 0.000 1.120 95 F CA -0.934 57.105 58.000 0.064 0.000 1.102 95 F CB 0.494 39.400 39.000 -0.156 0.000 1.183 95 F HN 0.522 nan 8.300 nan 0.000 0.476 96 R N 3.734 124.192 120.500 -0.070 0.000 2.854 96 R HA 0.360 4.700 4.340 -0.000 0.000 0.271 96 R C -0.881 174.990 176.300 -0.716 0.000 0.996 96 R CA -1.168 54.797 56.100 -0.225 0.000 0.961 96 R CB 2.278 32.550 30.300 -0.047 0.000 1.182 96 R HN 0.541 nan 8.270 nan 0.000 0.479 97 K N 1.051 120.964 120.400 -0.811 0.000 2.211 97 K HA 0.176 4.496 4.320 -0.000 0.000 0.275 97 K C -0.671 175.682 176.600 -0.412 0.000 1.024 97 K CA -0.044 55.545 56.287 -1.164 0.000 0.887 97 K CB 1.276 33.288 32.500 -0.814 0.000 1.084 97 K HN 0.437 nan 8.250 nan 0.000 0.463 98 T N 3.821 118.122 114.554 -0.421 0.000 2.875 98 T HA 0.491 4.841 4.350 -0.000 0.000 0.284 98 T C -1.427 173.179 174.700 -0.157 0.000 0.995 98 T CA -0.303 61.620 62.100 -0.296 0.000 1.060 98 T CB 0.225 68.928 68.868 -0.275 0.000 0.967 98 T HN 0.571 nan 8.240 nan 0.000 0.476 99 Y N 1.840 122.072 120.300 -0.113 0.000 2.741 99 Y HA 0.688 5.238 4.550 -0.000 0.000 0.339 99 Y C -2.130 173.730 175.900 -0.067 0.000 1.226 99 Y CA -1.692 56.355 58.100 -0.090 0.000 1.072 99 Y CB 1.064 39.472 38.460 -0.085 0.000 1.331 99 Y HN 0.619 nan 8.280 nan 0.000 0.453 100 L N 3.153 124.487 121.223 0.185 0.000 2.555 100 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 100 L C -2.077 174.868 176.870 0.125 0.000 0.972 100 L CA -0.624 54.279 54.840 0.105 0.000 0.876 100 L CB 1.030 43.084 42.059 -0.008 0.000 1.216 100 L HN 0.634 nan 8.230 nan 0.000 0.415 101 I N 4.362 125.024 120.570 0.154 0.000 2.330 101 I HA 0.727 4.897 4.170 -0.000 0.000 0.289 101 I C 0.223 176.360 176.117 0.032 0.000 1.001 101 I CA -0.483 60.857 61.300 0.066 0.000 1.193 101 I CB 1.187 39.207 38.000 0.033 0.000 1.345 101 I HN 0.656 nan 8.210 nan 0.000 0.461 102 A N 4.750 127.574 122.820 0.006 0.000 2.486 102 A HA 0.765 5.085 4.320 -0.000 0.000 0.300 102 A C -0.207 177.367 177.584 -0.017 0.000 1.048 102 A CA -0.526 51.505 52.037 -0.009 0.000 0.696 102 A CB 1.264 20.250 19.000 -0.022 0.000 1.278 102 A HN 0.624 nan 8.150 nan 0.000 0.405 103 S N 2.075 117.765 115.700 -0.017 0.000 2.585 103 S HA 0.486 4.956 4.470 -0.000 0.000 0.273 103 S C -2.473 172.108 174.600 -0.030 0.000 1.339 103 S CA -0.836 57.352 58.200 -0.019 0.000 1.028 103 S CB -0.224 62.968 63.200 -0.012 0.000 0.906 103 S HN 0.576 nan 8.310 nan 0.000 0.528 104 P HA 0.148 nan 4.420 nan 0.000 0.262 104 P C -0.489 176.774 177.300 -0.060 0.000 1.182 104 P CA 0.060 63.134 63.100 -0.044 0.000 0.761 104 P CB 0.015 31.692 31.700 -0.039 0.000 0.795 105 A N 3.549 126.324 122.820 -0.075 0.000 2.561 105 A HA 0.024 4.344 4.320 -0.000 0.000 0.251 105 A C 0.456 177.957 177.584 -0.138 0.000 1.062 105 A CA 0.569 52.543 52.037 -0.105 0.000 0.761 105 A CB -0.564 18.374 19.000 -0.103 0.000 0.986 105 A HN 0.465 nan 8.150 nan 0.000 0.510 106 K N 1.848 122.130 120.400 -0.198 0.000 2.206 106 K HA 0.442 4.762 4.320 -0.000 0.000 0.264 106 K C -0.384 175.882 176.600 -0.556 0.000 0.967 106 K CA -0.106 55.989 56.287 -0.320 0.000 0.844 106 K CB 1.352 33.682 32.500 -0.284 0.000 1.099 106 K HN 0.615 nan 8.250 nan 0.000 0.441 107 T N 3.161 117.441 114.554 -0.457 0.000 2.771 107 T HA 0.259 4.609 4.350 -0.000 0.000 0.291 107 T C -1.012 173.395 174.700 -0.488 0.000 0.954 107 T CA -0.316 61.547 62.100 -0.395 0.000 1.045 107 T CB 0.116 68.883 68.868 -0.167 0.000 0.917 107 T HN 0.497 nan 8.240 nan 0.000 0.484 108 H N 1.275 120.289 119.070 -0.094 0.000 2.572 108 H HA 0.428 4.984 4.556 -0.000 0.000 0.359 108 H C -0.087 175.330 175.328 0.149 0.000 1.134 108 H CA -0.794 55.263 56.048 0.016 0.000 1.187 108 H CB 1.528 31.296 29.762 0.009 0.000 1.597 108 H HN 0.473 nan 8.280 nan 0.000 0.524 109 E N 2.230 122.587 120.200 0.263 0.000 2.231 109 E HA 0.315 4.665 4.350 -0.000 0.000 0.277 109 E C -0.741 175.980 176.600 0.200 0.000 0.999 109 E CA -0.833 55.689 56.400 0.203 0.000 0.827 109 E CB 0.986 30.761 29.700 0.124 0.000 1.101 109 E HN 0.420 nan 8.360 nan 0.000 0.393 110 K N 1.712 122.203 120.400 0.152 0.000 2.513 110 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 110 K C -1.411 175.160 176.600 -0.048 0.000 0.939 110 K CA -0.641 55.696 56.287 0.084 0.000 0.793 110 K CB 2.252 34.847 32.500 0.158 0.000 1.241 110 K HN 0.424 nan 8.250 nan 0.000 0.431 111 T N 2.026 116.523 114.554 -0.096 0.000 3.150 111 T HA 0.285 4.635 4.350 -0.000 0.000 0.383 111 T C -2.254 172.292 174.700 -0.256 0.000 1.313 111 T CA -1.433 60.572 62.100 -0.158 0.000 1.235 111 T CB 0.747 69.563 68.868 -0.086 0.000 1.088 111 T HN 0.294 nan 8.240 nan 0.000 0.556 112 P HA 0.484 nan 4.420 nan 0.000 0.278 112 P C -0.363 176.691 177.300 -0.410 0.000 1.258 112 P CA -0.875 61.843 63.100 -0.636 0.000 0.811 112 P CB 0.627 31.400 31.700 -1.545 0.000 1.063 113 I N -1.494 118.889 120.570 -0.312 0.000 2.496 113 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 113 I C 0.884 176.867 176.117 -0.224 0.000 1.080 113 I CA -0.358 60.819 61.300 -0.204 0.000 1.404 113 I CB -0.876 37.041 38.000 -0.139 0.000 1.403 113 I HN 0.296 nan 8.210 nan 0.000 0.539 114 E N 3.638 123.741 120.200 -0.162 0.000 2.428 114 E HA 0.176 4.526 4.350 -0.000 0.000 0.257 114 E C 1.138 177.677 176.600 -0.102 0.000 1.197 114 E CA 0.642 56.963 56.400 -0.132 0.000 0.974 114 E CB 0.240 29.892 29.700 -0.080 0.000 0.976 114 E HN 1.040 nan 8.360 nan 0.000 0.463 115 G N 1.675 110.435 108.800 -0.068 0.000 2.439 115 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.305 115 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.305 115 G C 0.199 175.056 174.900 -0.071 0.000 0.966 115 G CA 1.243 46.328 45.100 -0.024 0.000 0.890 115 G HN 0.365 nan 8.290 nan 0.000 0.513 116 R N -0.347 120.045 120.500 -0.179 0.000 2.651 116 R HA 0.419 4.759 4.340 -0.000 0.000 0.278 116 R C -2.583 173.564 176.300 -0.255 0.000 1.010 116 R CA -2.160 53.706 56.100 -0.389 0.000 0.896 116 R CB 2.251 32.309 30.300 -0.402 0.000 1.211 116 R HN -0.015 nan 8.270 nan 0.000 0.456 117 P HA -0.071 nan 4.420 nan 0.000 0.264 117 P C -1.042 176.295 177.300 0.061 0.000 1.173 117 P CA 0.504 63.569 63.100 -0.057 0.000 0.761 117 P CB 0.339 31.998 31.700 -0.068 0.000 0.794 118 F N 1.398 121.295 119.950 -0.088 0.000 2.726 118 F HA 0.533 5.059 4.527 -0.000 0.000 0.324 118 F C -1.232 174.545 175.800 -0.038 0.000 1.140 118 F CA -0.526 57.366 58.000 -0.180 0.000 0.964 118 F CB 2.074 40.792 39.000 -0.471 0.000 1.399 118 F HN 0.502 nan 8.300 nan 0.000 0.491 119 Q N 2.607 121.790 119.800 -1.028 0.000 2.518 119 Q HA 0.500 4.840 4.340 -0.000 0.000 0.254 119 Q C -2.659 172.684 176.000 -1.096 0.000 0.962 119 Q CA -0.899 54.448 55.803 -0.761 0.000 0.982 119 Q CB 1.369 29.829 28.738 -0.463 0.000 1.516 119 Q HN 0.494 nan 8.270 nan 0.000 0.426 120 L N 2.616 123.316 121.223 -0.871 0.000 2.289 120 L HA 0.534 4.873 4.340 -0.000 0.000 0.285 120 L C -0.358 176.259 176.870 -0.421 0.000 1.049 120 L CA 0.079 54.411 54.840 -0.846 0.000 0.804 120 L CB 1.304 42.855 42.059 -0.847 0.000 1.195 120 L HN 0.745 nan 8.230 nan 0.000 0.428 121 D N 1.276 121.581 120.400 -0.157 0.000 2.255 121 D HA 0.229 4.869 4.640 -0.000 0.000 0.249 121 D C -0.450 176.078 176.300 0.380 0.000 1.078 121 D CA -0.034 54.016 54.000 0.082 0.000 0.896 121 D CB 1.800 42.628 40.800 0.046 0.000 1.194 121 D HN 0.504 nan 8.370 nan 0.000 0.429 122 C N 2.740 122.218 119.300 0.297 0.000 2.408 122 C HA 0.511 4.971 4.460 -0.000 0.000 0.321 122 C C -0.080 174.967 174.990 0.095 0.000 1.245 122 C CA -0.786 58.366 59.018 0.224 0.000 1.523 122 C CB 0.228 28.074 27.740 0.176 0.000 2.178 122 C HN 0.424 nan 8.230 nan 0.000 0.488 123 V N 7.511 127.455 119.914 0.051 0.000 2.352 123 V HA 0.410 4.530 4.120 -0.000 0.000 0.253 123 V C -0.062 176.032 176.094 -0.001 0.000 1.083 123 V CA 0.093 62.408 62.300 0.026 0.000 0.993 123 V CB -0.263 31.574 31.823 0.024 0.000 1.111 123 V HN 0.802 nan 8.190 nan 0.000 0.490 124 L N 9.500 130.727 121.223 0.008 0.000 2.499 124 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 124 L C -1.325 175.546 176.870 0.001 0.000 1.195 124 L CA -0.497 54.342 54.840 -0.003 0.000 0.882 124 L CB 0.372 42.437 42.059 0.009 0.000 1.133 124 L HN 0.604 nan 8.230 nan 0.000 0.483 125 P HA 0.188 nan 4.420 nan 0.000 0.278 125 P C -1.310 176.014 177.300 0.039 0.000 1.266 125 P CA -0.720 62.386 63.100 0.010 0.000 0.807 125 P CB 0.613 32.312 31.700 -0.002 0.000 1.094 126 N N -0.304 118.440 118.700 0.075 0.000 2.408 126 N HA 0.543 5.283 4.740 -0.000 0.000 0.257 126 N C -0.469 175.199 175.510 0.263 0.000 1.064 126 N CA 0.002 53.137 53.050 0.142 0.000 0.952 126 N CB 0.595 39.153 38.487 0.120 0.000 1.093 126 N HN 0.553 nan 8.380 nan 0.000 0.490 127 A N 1.904 124.828 122.820 0.175 0.000 2.586 127 A HA 0.660 4.980 4.320 -0.000 0.000 0.290 127 A C -2.166 175.245 177.584 -0.288 0.000 1.086 127 A CA -0.577 51.396 52.037 -0.107 0.000 0.665 127 A CB 1.082 20.014 19.000 -0.113 0.000 1.279 127 A HN 0.538 nan 8.150 nan 0.000 0.423 128 Y N 0.403 120.218 120.300 -0.807 0.000 2.442 128 Y HA 0.610 5.160 4.550 -0.000 0.000 0.330 128 Y C -3.052 172.560 175.900 -0.480 0.000 1.100 128 Y CA -1.834 55.938 58.100 -0.546 0.000 1.034 128 Y CB 2.357 40.500 38.460 -0.528 0.000 1.285 128 Y HN 0.563 nan 8.280 nan 0.000 0.440 129 P HA 0.136 nan 4.420 nan 0.000 0.277 129 P C -0.949 176.116 177.300 -0.391 0.000 1.276 129 P CA -0.534 61.953 63.100 -1.021 0.000 0.788 129 P CB 0.675 31.862 31.700 -0.856 0.000 1.114 130 K N 1.522 121.797 120.400 -0.208 0.000 2.491 130 K HA 0.040 4.360 4.320 -0.000 0.000 0.279 130 K C -1.774 174.747 176.600 -0.132 0.000 1.026 130 K CA -0.529 55.692 56.287 -0.110 0.000 1.070 130 K CB -0.559 31.908 32.500 -0.056 0.000 0.887 130 K HN 0.399 nan 8.250 nan 0.000 0.481 131 P HA 0.087 nan 4.420 nan 0.000 0.275 131 P C -0.732 176.522 177.300 -0.078 0.000 1.266 131 P CA -0.606 62.432 63.100 -0.104 0.000 0.793 131 P CB 0.611 32.256 31.700 -0.092 0.000 1.074 132 L N 1.254 122.433 121.223 -0.073 0.000 2.262 132 L HA 0.280 4.620 4.340 -0.000 0.000 0.288 132 L C -0.341 176.496 176.870 -0.054 0.000 1.035 132 L CA -0.538 54.270 54.840 -0.053 0.000 0.820 132 L CB -0.076 41.953 42.059 -0.048 0.000 1.204 132 L HN 0.141 nan 8.230 nan 0.000 0.424 133 I N 4.103 124.647 120.570 -0.042 0.000 2.342 133 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 133 I C 0.327 176.434 176.117 -0.017 0.000 1.010 133 I CA -0.100 61.163 61.300 -0.061 0.000 1.308 133 I CB 0.943 38.917 38.000 -0.044 0.000 1.400 133 I HN 0.528 nan 8.210 nan 0.000 0.488 134 T N 5.056 119.570 114.554 -0.067 0.000 2.893 134 T HA 0.512 4.862 4.350 -0.000 0.000 0.291 134 T C -1.102 173.591 174.700 -0.011 0.000 1.028 134 T CA -0.530 61.586 62.100 0.027 0.000 0.995 134 T CB 1.532 70.405 68.868 0.010 0.000 1.051 134 T HN 0.400 nan 8.240 nan 0.000 0.470 135 W N 2.117 123.483 121.300 0.110 0.000 2.702 135 W HA 0.606 5.266 4.660 -0.000 0.000 0.331 135 W C -0.309 176.337 176.519 0.211 0.000 1.049 135 W CA -0.708 56.757 57.345 0.200 0.000 1.230 135 W CB 1.574 31.184 29.460 0.251 0.000 1.408 135 W HN 0.525 nan 8.180 nan 0.000 0.492 136 K N 1.784 122.419 120.400 0.392 0.000 2.532 136 K HA 0.481 4.801 4.320 -0.000 0.000 0.265 136 K C -1.147 175.409 176.600 -0.074 0.000 0.948 136 K CA -1.337 54.970 56.287 0.033 0.000 0.842 136 K CB 2.254 34.743 32.500 -0.018 0.000 1.392 136 K HN 0.167 nan 8.250 nan 0.000 0.436 137 K N 2.202 122.354 120.400 -0.413 0.000 2.273 137 K HA 0.181 4.501 4.320 -0.000 0.000 0.287 137 K C -0.590 175.946 176.600 -0.106 0.000 1.089 137 K CA -0.334 55.711 56.287 -0.404 0.000 0.909 137 K CB 0.599 32.697 32.500 -0.670 0.000 1.123 137 K HN 0.349 nan 8.250 nan 0.000 0.473 138 R N 3.615 124.136 120.500 0.036 0.000 2.198 138 R HA 0.155 4.495 4.340 -0.000 0.000 0.339 138 R C -0.334 176.054 176.300 0.147 0.000 1.020 138 R CA -0.953 55.202 56.100 0.092 0.000 0.864 138 R CB 0.664 30.993 30.300 0.049 0.000 1.105 138 R HN 0.368 nan 8.270 nan 0.000 0.463 139 L N 2.702 124.010 121.223 0.141 0.000 2.455 139 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 139 L C -0.181 176.617 176.870 -0.120 0.000 1.174 139 L CA 0.713 55.465 54.840 -0.146 0.000 0.869 139 L CB 0.984 43.003 42.059 -0.067 0.000 1.130 139 L HN 0.459 nan 8.230 nan 0.000 0.474 140 S N 3.712 119.310 115.700 -0.171 0.000 2.565 140 S HA 0.501 4.971 4.470 -0.000 0.000 0.276 140 S C 1.046 175.595 174.600 -0.084 0.000 1.326 140 S CA 0.080 58.223 58.200 -0.095 0.000 1.045 140 S CB 0.984 64.135 63.200 -0.082 0.000 0.918 140 S HN 1.218 nan 8.310 nan 0.000 0.505 141 G N 1.087 109.854 108.800 -0.054 0.000 2.168 141 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.263 141 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.263 141 G C 0.204 175.079 174.900 -0.042 0.000 0.977 141 G CA 0.174 45.247 45.100 -0.045 0.000 0.659 141 G HN 1.102 nan 8.290 nan 0.000 0.533 142 A N -0.533 122.261 122.820 -0.043 0.000 2.242 142 A HA 0.674 4.994 4.320 -0.000 0.000 0.304 142 A C 0.112 177.682 177.584 -0.023 0.000 1.100 142 A CA -0.150 51.867 52.037 -0.032 0.000 0.860 142 A CB 0.567 19.549 19.000 -0.030 0.000 1.168 142 A HN 0.181 nan 8.150 nan 0.000 0.503 143 D N 1.011 121.400 120.400 -0.018 0.000 2.345 143 D HA 0.273 4.913 4.640 -0.000 0.000 0.247 143 D C -1.443 174.848 176.300 -0.014 0.000 1.108 143 D CA -1.423 52.568 54.000 -0.016 0.000 0.894 143 D CB 0.564 41.356 40.800 -0.013 0.000 1.203 143 D HN 0.196 nan 8.370 nan 0.000 0.430 144 P HA -0.185 nan 4.420 nan 0.000 0.217 144 P C 0.431 177.722 177.300 -0.015 0.000 1.148 144 P CA 1.304 64.394 63.100 -0.016 0.000 0.828 144 P CB -0.049 31.640 31.700 -0.018 0.000 0.783 145 N N -1.052 117.640 118.700 -0.014 0.000 2.313 145 N HA 0.288 5.028 4.740 -0.000 0.000 0.207 145 N C 0.428 175.932 175.510 -0.011 0.000 1.141 145 N CA -0.121 52.921 53.050 -0.013 0.000 0.830 145 N CB 0.203 38.683 38.487 -0.012 0.000 1.008 145 N HN -0.048 nan 8.380 nan 0.000 0.481 146 A N 0.997 123.812 122.820 -0.009 0.000 3.214 146 A HA 0.141 4.460 4.320 -0.000 0.000 0.203 146 A C -0.349 177.236 177.584 0.001 0.000 0.960 146 A CA -0.567 51.467 52.037 -0.005 0.000 1.113 146 A CB -0.023 18.974 19.000 -0.005 0.000 1.280 146 A HN 0.413 nan 8.150 nan 0.000 0.573 147 D N -1.056 119.345 120.400 0.002 0.000 2.502 147 D HA 0.191 4.831 4.640 -0.000 0.000 0.232 147 D C 0.191 176.507 176.300 0.026 0.000 1.137 147 D CA 0.173 54.184 54.000 0.019 0.000 0.827 147 D CB -0.299 40.506 40.800 0.008 0.000 1.141 147 D HN 0.127 nan 8.370 nan 0.000 0.517 148 V N 0.885 120.790 119.914 -0.014 0.000 2.732 148 V HA 0.597 4.717 4.120 -0.000 0.000 0.297 148 V C 0.783 176.818 176.094 -0.098 0.000 1.060 148 V CA 0.022 62.284 62.300 -0.063 0.000 1.038 148 V CB 1.277 33.058 31.823 -0.070 0.000 1.003 148 V HN 0.431 nan 8.190 nan 0.000 0.481 149 T N 0.728 115.160 114.554 -0.203 0.000 2.696 149 T HA 0.513 4.863 4.350 -0.000 0.000 0.291 149 T C -1.561 172.938 174.700 -0.336 0.000 1.095 149 T CA -0.701 61.255 62.100 -0.240 0.000 1.026 149 T CB 1.956 70.642 68.868 -0.302 0.000 1.390 149 T HN 0.817 nan 8.240 nan 0.000 0.513 150 D N 0.429 120.666 120.400 -0.272 0.000 2.253 150 D HA 0.524 5.163 4.640 -0.000 0.000 0.249 150 D C -0.768 175.393 176.300 -0.232 0.000 1.049 150 D CA -0.464 53.396 54.000 -0.235 0.000 0.929 150 D CB 0.212 40.956 40.800 -0.093 0.000 1.176 150 D HN 0.320 nan 8.370 nan 0.000 0.437 151 F N 0.274 120.183 119.950 -0.067 0.000 2.377 151 F HA 0.278 4.805 4.527 -0.000 0.000 0.328 151 F C 1.163 176.932 175.800 -0.051 0.000 1.094 151 F CA -1.058 56.901 58.000 -0.069 0.000 1.093 151 F CB 0.987 39.931 39.000 -0.094 0.000 1.214 151 F HN 0.344 nan 8.300 nan 0.000 0.518 152 D N 0.409 120.924 120.400 0.192 0.000 2.346 152 D HA 0.132 4.772 4.640 -0.000 0.000 0.249 152 D C 1.222 177.554 176.300 0.053 0.000 1.308 152 D CA 0.050 54.106 54.000 0.095 0.000 0.987 152 D CB 0.722 41.575 40.800 0.089 0.000 1.114 152 D HN 0.304 nan 8.370 nan 0.000 0.529 153 R N 0.257 120.777 120.500 0.033 0.000 2.240 153 R HA 0.066 4.406 4.340 -0.000 0.000 0.203 153 R C 1.847 178.130 176.300 -0.028 0.000 1.011 153 R CA 0.397 56.501 56.100 0.007 0.000 1.007 153 R CB -0.052 30.259 30.300 0.017 0.000 0.911 153 R HN 0.393 nan 8.270 nan 0.000 0.468 154 R N 0.326 120.816 120.500 -0.017 0.000 2.189 154 R HA 0.098 4.438 4.340 -0.000 0.000 0.218 154 R C 0.576 176.804 176.300 -0.121 0.000 1.074 154 R CA 0.711 56.796 56.100 -0.025 0.000 0.991 154 R CB 0.016 30.339 30.300 0.038 0.000 0.883 154 R HN 0.101 nan 8.270 nan 0.000 0.457 155 I N 1.203 121.637 120.570 -0.228 0.000 2.354 155 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 155 I C -0.463 175.405 176.117 -0.415 0.000 0.989 155 I CA -0.497 60.485 61.300 -0.529 0.000 1.188 155 I CB 2.025 39.457 38.000 -0.946 0.000 1.342 155 I HN -0.113 nan 8.210 nan 0.000 0.457 156 T N 2.903 117.221 114.554 -0.393 0.000 2.956 156 T HA 0.667 5.017 4.350 -0.000 0.000 0.312 156 T C -0.502 174.054 174.700 -0.239 0.000 1.151 156 T CA -0.773 61.194 62.100 -0.223 0.000 1.024 156 T CB 1.899 70.731 68.868 -0.060 0.000 1.140 156 T HN 0.654 nan 8.240 nan 0.000 0.473 157 A N 1.510 124.218 122.820 -0.186 0.000 2.309 157 A HA 0.815 5.135 4.320 -0.000 0.000 0.298 157 A C 0.739 178.238 177.584 -0.141 0.000 1.165 157 A CA -0.312 51.606 52.037 -0.198 0.000 0.821 157 A CB 0.213 19.174 19.000 -0.065 0.000 1.102 157 A HN 1.136 nan 8.150 nan 0.000 0.500 158 G N 0.928 109.625 108.800 -0.173 0.000 2.528 158 G HA2 0.512 4.472 3.960 -0.000 0.000 0.289 158 G HA3 0.512 4.472 3.960 -0.000 0.000 0.289 158 G C -1.987 172.535 174.900 -0.631 0.000 1.192 158 G CA -1.368 43.414 45.100 -0.529 0.000 0.921 158 G HN 0.438 nan 8.290 nan 0.000 0.512 159 P HA 0.040 nan 4.420 nan 0.000 0.239 159 P C 0.506 177.636 177.300 -0.283 0.000 1.184 159 P CA 0.712 63.502 63.100 -0.516 0.000 0.760 159 P CB 0.252 31.677 31.700 -0.457 0.000 0.884 160 D N -2.004 118.213 120.400 -0.304 0.000 2.350 160 D HA 0.138 4.778 4.640 -0.000 0.000 0.213 160 D C 1.474 177.757 176.300 -0.030 0.000 1.031 160 D CA 0.503 54.453 54.000 -0.083 0.000 0.861 160 D CB -0.785 40.026 40.800 0.020 0.000 0.926 160 D HN 0.161 nan 8.370 nan 0.000 0.520 161 G N -0.075 108.704 108.800 -0.034 0.000 2.159 161 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.227 161 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.227 161 G C -0.223 174.844 174.900 0.277 0.000 0.986 161 G CA -0.285 44.880 45.100 0.107 0.000 0.651 161 G HN 0.362 nan 8.290 nan 0.000 0.523 162 N N -0.282 118.415 118.700 -0.005 0.000 2.430 162 N HA 0.616 5.356 4.740 -0.000 0.000 0.298 162 N C -0.694 174.352 175.510 -0.773 0.000 1.130 162 N CA -0.576 52.316 53.050 -0.262 0.000 0.894 162 N CB 2.083 40.264 38.487 -0.511 0.000 1.209 162 N HN 0.147 nan 8.380 nan 0.000 0.503 163 L N 2.100 122.604 121.223 -1.199 0.000 2.276 163 L HA 0.341 4.681 4.340 -0.000 0.000 0.286 163 L C -1.275 174.985 176.870 -1.017 0.000 1.061 163 L CA -0.284 53.749 54.840 -1.345 0.000 0.807 163 L CB -0.016 40.926 42.059 -1.861 0.000 1.177 163 L HN 0.380 nan 8.230 nan 0.000 0.429 164 Y N 4.844 124.800 120.300 -0.574 0.000 2.328 164 Y HA 0.479 5.028 4.550 -0.000 0.000 0.337 164 Y C -0.674 175.024 175.900 -0.337 0.000 0.966 164 Y CA -0.477 57.428 58.100 -0.324 0.000 1.136 164 Y CB 1.036 39.362 38.460 -0.224 0.000 1.170 164 Y HN 0.344 nan 8.280 nan 0.000 0.470 165 F N 1.491 121.385 119.950 -0.092 0.000 2.405 165 F HA 0.275 4.802 4.527 -0.000 0.000 0.355 165 F C 1.388 177.186 175.800 -0.004 0.000 1.121 165 F CA -0.678 57.287 58.000 -0.058 0.000 1.112 165 F CB 1.412 40.404 39.000 -0.013 0.000 1.126 165 F HN 0.504 nan 8.300 nan 0.000 0.481 166 T N 3.688 118.320 114.554 0.131 0.000 2.720 166 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 166 T C 0.546 175.304 174.700 0.096 0.000 1.037 166 T CA 1.423 63.578 62.100 0.091 0.000 1.144 166 T CB -0.306 68.596 68.868 0.055 0.000 0.864 166 T HN 0.398 nan 8.240 nan 0.000 0.444 167 I N -0.749 119.889 120.570 0.113 0.000 2.722 167 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 167 I C -1.072 175.097 176.117 0.086 0.000 1.267 167 I CA -1.304 60.032 61.300 0.060 0.000 1.036 167 I CB 2.389 40.418 38.000 0.049 0.000 1.281 167 I HN -0.274 nan 8.210 nan 0.000 0.423 168 V N 4.702 124.606 119.914 -0.017 0.000 2.407 168 V HA 0.683 4.803 4.120 -0.000 0.000 0.278 168 V C 0.317 176.353 176.094 -0.097 0.000 1.037 168 V CA 0.422 62.661 62.300 -0.101 0.000 0.900 168 V CB 1.656 33.216 31.823 -0.437 0.000 0.983 168 V HN 1.021 nan 8.190 nan 0.000 0.459 169 T N 3.124 117.658 114.554 -0.034 0.000 2.841 169 T HA 0.466 4.815 4.350 -0.000 0.000 0.276 169 T C 0.824 175.504 174.700 -0.032 0.000 1.003 169 T CA -0.224 61.861 62.100 -0.024 0.000 0.995 169 T CB 1.522 70.404 68.868 0.023 0.000 1.260 169 T HN 0.724 nan 8.240 nan 0.000 0.581 170 K N -0.066 120.325 120.400 -0.015 0.000 2.439 170 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 170 K C 1.281 177.899 176.600 0.030 0.000 1.041 170 K CA 0.839 57.122 56.287 -0.008 0.000 0.970 170 K CB -0.131 32.366 32.500 -0.005 0.000 0.773 170 K HN 0.609 nan 8.250 nan 0.000 0.479 171 E N 1.374 121.604 120.200 0.050 0.000 2.482 171 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 171 E C 0.619 177.294 176.600 0.125 0.000 1.047 171 E CA 0.544 56.991 56.400 0.079 0.000 0.869 171 E CB 0.144 29.889 29.700 0.076 0.000 0.836 171 E HN 0.276 nan 8.360 nan 0.000 0.520 172 D N 0.039 120.515 120.400 0.127 0.000 2.340 172 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 172 D C -0.051 176.369 176.300 0.199 0.000 1.039 172 D CA 0.206 54.334 54.000 0.213 0.000 0.866 172 D CB 0.420 41.308 40.800 0.147 0.000 0.913 172 D HN -0.016 nan 8.370 nan 0.000 0.523 173 V N 0.058 120.051 119.914 0.132 0.000 2.743 173 V HA 0.504 4.624 4.120 -0.000 0.000 0.301 173 V C 0.180 176.388 176.094 0.189 0.000 1.057 173 V CA -0.116 62.258 62.300 0.124 0.000 1.006 173 V CB 1.805 33.662 31.823 0.056 0.000 1.024 173 V HN 0.035 nan 8.190 nan 0.000 0.473 174 S N 1.636 117.460 115.700 0.205 0.000 2.578 174 S HA 0.299 4.769 4.470 -0.000 0.000 0.285 174 S C -0.596 174.107 174.600 0.171 0.000 1.126 174 S CA -0.627 57.707 58.200 0.222 0.000 0.878 174 S CB 1.650 65.063 63.200 0.354 0.000 1.091 174 S HN 0.773 nan 8.310 nan 0.000 0.450 175 D N 2.603 123.069 120.400 0.110 0.000 2.369 175 D HA 0.227 4.867 4.640 -0.000 0.000 0.211 175 D C 1.428 177.741 176.300 0.021 0.000 1.077 175 D CA 0.551 54.590 54.000 0.065 0.000 0.842 175 D CB 0.341 41.164 40.800 0.039 0.000 0.947 175 D HN 0.685 nan 8.370 nan 0.000 0.509 176 I N -4.210 116.349 120.570 -0.018 0.000 4.592 176 I HA 0.219 4.389 4.170 -0.000 0.000 0.329 176 I C -0.409 175.538 176.117 -0.282 0.000 1.309 176 I CA -0.297 60.902 61.300 -0.169 0.000 1.243 176 I CB 0.457 38.292 38.000 -0.276 0.000 1.241 176 I HN -0.353 nan 8.210 nan 0.000 0.434 177 Y N 2.655 122.978 120.300 0.039 0.000 2.334 177 Y HA 0.625 5.175 4.550 -0.000 0.000 0.328 177 Y C -0.048 175.885 175.900 0.055 0.000 1.130 177 Y CA -0.369 57.732 58.100 0.002 0.000 1.163 177 Y CB 1.405 39.835 38.460 -0.051 0.000 1.207 177 Y HN -0.060 nan 8.280 nan 0.000 0.471 178 K N 1.783 122.300 120.400 0.194 0.000 2.316 178 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 178 K C -1.815 174.916 176.600 0.219 0.000 0.934 178 K CA -0.742 55.691 56.287 0.244 0.000 0.802 178 K CB 1.149 33.749 32.500 0.167 0.000 1.171 178 K HN 0.445 nan 8.250 nan 0.000 0.426 179 Y N 1.877 122.419 120.300 0.403 0.000 2.535 179 Y HA 0.224 4.774 4.550 -0.000 0.000 0.349 179 Y C -0.159 176.082 175.900 0.568 0.000 0.992 179 Y CA -0.620 57.813 58.100 0.555 0.000 1.248 179 Y CB 0.553 39.391 38.460 0.630 0.000 1.124 179 Y HN 0.117 nan 8.280 nan 0.000 0.520 180 V N 3.078 123.261 119.914 0.448 0.000 2.532 180 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 180 V C -0.247 175.796 176.094 -0.085 0.000 1.041 180 V CA -1.023 61.385 62.300 0.180 0.000 0.926 180 V CB 1.775 33.638 31.823 0.066 0.000 0.992 180 V HN 0.820 nan 8.190 nan 0.000 0.457 181 C N 5.048 124.063 119.300 -0.476 0.000 2.319 181 C HA 0.820 5.280 4.460 -0.000 0.000 0.323 181 C C 0.407 175.109 174.990 -0.481 0.000 1.277 181 C CA 0.026 58.463 59.018 -0.968 0.000 1.517 181 C CB 0.062 26.922 27.740 -1.467 0.000 2.206 181 C HN 1.108 nan 8.230 nan 0.000 0.486 182 T N 3.316 117.649 114.554 -0.368 0.000 2.924 182 T HA 0.872 5.222 4.350 -0.000 0.000 0.291 182 T C -0.581 174.011 174.700 -0.180 0.000 1.045 182 T CA -0.283 61.689 62.100 -0.213 0.000 1.015 182 T CB 1.834 70.621 68.868 -0.135 0.000 1.103 182 T HN 1.592 nan 8.240 nan 0.000 0.496 183 A N 1.905 124.647 122.820 -0.130 0.000 2.449 183 A HA 0.854 5.174 4.320 -0.000 0.000 0.302 183 A C -0.717 176.817 177.584 -0.083 0.000 1.048 183 A CA -0.981 50.993 52.037 -0.104 0.000 0.708 183 A CB 1.635 20.576 19.000 -0.098 0.000 1.274 183 A HN 1.235 nan 8.150 nan 0.000 0.410 184 K N 1.234 121.587 120.400 -0.078 0.000 2.536 184 K HA 0.696 5.016 4.320 -0.000 0.000 0.269 184 K C -0.963 175.584 176.600 -0.088 0.000 0.965 184 K CA -0.298 55.944 56.287 -0.074 0.000 0.860 184 K CB 1.926 34.388 32.500 -0.063 0.000 1.423 184 K HN 1.126 nan 8.250 nan 0.000 0.438 185 N N -0.044 118.598 118.700 -0.097 0.000 3.308 185 N HA 0.303 5.043 4.740 -0.000 0.000 0.276 185 N C 0.079 175.514 175.510 -0.124 0.000 1.533 185 N CA -0.659 52.314 53.050 -0.128 0.000 0.878 185 N CB 0.908 39.292 38.487 -0.172 0.000 1.566 185 N HN 0.436 nan 8.380 nan 0.000 0.546 186 A N -0.638 122.089 122.820 -0.155 0.000 2.178 186 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 186 A C 1.887 179.401 177.584 -0.116 0.000 1.157 186 A CA 1.712 53.669 52.037 -0.134 0.000 0.689 186 A CB -1.107 17.795 19.000 -0.163 0.000 0.787 186 A HN 0.719 nan 8.150 nan 0.000 0.465 187 A N -0.669 122.077 122.820 -0.123 0.000 2.132 187 A HA 0.429 4.749 4.320 -0.000 0.000 0.213 187 A C 0.965 178.519 177.584 -0.051 0.000 1.154 187 A CA 0.967 52.953 52.037 -0.086 0.000 0.753 187 A CB -0.460 18.488 19.000 -0.086 0.000 0.826 187 A HN 1.097 nan 8.150 nan 0.000 0.469 188 V N -3.613 116.268 119.914 -0.055 0.000 3.001 188 V HA 0.601 4.721 4.120 -0.000 0.000 0.314 188 V C -0.314 175.757 176.094 -0.039 0.000 1.099 188 V CA -0.470 61.806 62.300 -0.040 0.000 0.989 188 V CB 1.751 33.550 31.823 -0.039 0.000 1.040 188 V HN 0.184 nan 8.190 nan 0.000 0.434 189 D N 0.533 120.915 120.400 -0.030 0.000 2.271 189 D HA 0.224 4.864 4.640 -0.000 0.000 0.206 189 D C 0.239 176.521 176.300 -0.029 0.000 0.967 189 D CA 0.757 54.740 54.000 -0.028 0.000 0.867 189 D CB 0.338 41.126 40.800 -0.020 0.000 0.960 189 D HN 0.633 nan 8.370 nan 0.000 0.509 190 E N 0.456 120.637 120.200 -0.031 0.000 2.340 190 E HA 0.238 4.588 4.350 -0.000 0.000 0.273 190 E C -1.204 175.373 176.600 -0.039 0.000 0.891 190 E CA -0.963 55.417 56.400 -0.032 0.000 0.757 190 E CB 1.238 30.922 29.700 -0.028 0.000 1.231 190 E HN 0.060 nan 8.360 nan 0.000 0.439 191 E N 0.300 120.475 120.200 -0.043 0.000 2.459 191 E HA 0.213 4.563 4.350 -0.000 0.000 0.264 191 E C -0.333 176.234 176.600 -0.054 0.000 1.055 191 E CA -0.208 56.160 56.400 -0.052 0.000 0.957 191 E CB 0.302 29.969 29.700 -0.056 0.000 0.952 191 E HN 0.071 nan 8.360 nan 0.000 0.448 192 V N 2.792 122.669 119.914 -0.062 0.000 2.547 192 V HA 0.213 4.333 4.120 -0.000 0.000 0.299 192 V C -0.235 175.810 176.094 -0.081 0.000 1.040 192 V CA -0.996 61.267 62.300 -0.062 0.000 0.913 192 V CB 1.901 33.691 31.823 -0.055 0.000 0.992 192 V HN 0.557 nan 8.190 nan 0.000 0.449 193 V N 5.758 125.624 119.914 -0.080 0.000 2.406 193 V HA 0.207 4.327 4.120 -0.000 0.000 0.272 193 V C 0.769 176.798 176.094 -0.109 0.000 1.043 193 V CA -0.245 61.993 62.300 -0.102 0.000 0.915 193 V CB 1.408 33.178 31.823 -0.088 0.000 0.988 193 V HN 0.636 nan 8.190 nan 0.000 0.466 194 L N 5.371 126.508 121.223 -0.142 0.000 2.202 194 L HA 0.324 4.664 4.340 -0.000 0.000 0.205 194 L C 0.506 177.299 176.870 -0.128 0.000 1.083 194 L CA 1.495 56.258 54.840 -0.127 0.000 0.790 194 L CB 0.340 42.313 42.059 -0.144 0.000 0.942 194 L HN 0.556 nan 8.230 nan 0.000 0.452 195 V N -1.035 118.778 119.914 -0.168 0.000 3.108 195 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 195 V C -1.702 174.267 176.094 -0.209 0.000 1.436 195 V CA -0.743 61.438 62.300 -0.197 0.000 1.001 195 V CB 2.591 34.316 31.823 -0.164 0.000 1.141 195 V HN 0.270 nan 8.190 nan 0.000 0.443 196 E N 3.362 123.404 120.200 -0.264 0.000 2.256 196 E HA 0.709 5.059 4.350 -0.000 0.000 0.267 196 E C -2.069 174.429 176.600 -0.170 0.000 0.892 196 E CA -0.525 55.812 56.400 -0.104 0.000 0.775 196 E CB 2.656 32.323 29.700 -0.055 0.000 1.207 196 E HN 0.672 nan 8.360 nan 0.000 0.420 197 Y N 0.439 120.912 120.300 0.288 0.000 2.545 197 Y HA 0.351 4.901 4.550 -0.000 0.000 0.348 197 Y C -0.434 175.672 175.900 0.342 0.000 1.002 197 Y CA -0.807 57.483 58.100 0.316 0.000 1.039 197 Y CB 2.168 40.848 38.460 0.366 0.000 1.271 197 Y HN 0.338 nan 8.280 nan 0.000 0.467 198 E N 3.546 124.011 120.200 0.443 0.000 2.244 198 E HA 0.407 4.757 4.350 -0.000 0.000 0.260 198 E C -1.236 175.512 176.600 0.247 0.000 0.884 198 E CA -0.484 56.122 56.400 0.344 0.000 0.777 198 E CB 2.087 31.919 29.700 0.222 0.000 1.197 198 E HN 0.446 nan 8.360 nan 0.000 0.416 199 I N 3.682 124.383 120.570 0.218 0.000 2.301 199 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 199 I C 1.034 177.202 176.117 0.085 0.000 1.046 199 I CA -0.306 61.027 61.300 0.055 0.000 1.282 199 I CB 0.605 38.563 38.000 -0.071 0.000 1.409 199 I HN 0.344 nan 8.210 nan 0.000 0.484 200 K N 4.320 124.748 120.400 0.047 0.000 2.352 200 K HA 0.291 4.611 4.320 -0.000 0.000 0.194 200 K C 0.718 177.325 176.600 0.012 0.000 1.038 200 K CA 0.118 56.432 56.287 0.045 0.000 1.023 200 K CB 1.177 33.704 32.500 0.046 0.000 0.840 200 K HN 0.839 nan 8.250 nan 0.000 0.519 201 G N 0.066 108.849 108.800 -0.030 0.000 2.488 201 G HA2 0.411 4.371 3.960 -0.000 0.000 0.301 201 G HA3 0.411 4.371 3.960 -0.000 0.000 0.301 201 G C -1.702 173.134 174.900 -0.106 0.000 1.339 201 G CA -0.414 44.657 45.100 -0.048 0.000 0.803 201 G HN -0.057 nan 8.290 nan 0.000 0.482 202 V N -2.407 117.446 119.914 -0.103 0.000 2.733 202 V HA 0.818 4.938 4.120 -0.000 0.000 0.306 202 V C -0.076 175.953 176.094 -0.108 0.000 1.084 202 V CA -0.692 61.521 62.300 -0.146 0.000 0.905 202 V CB 1.090 32.821 31.823 -0.154 0.000 1.010 202 V HN 0.945 nan 8.190 nan 0.000 0.424 203 T N 3.319 117.802 114.554 -0.118 0.000 2.899 203 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 203 T C 0.046 174.702 174.700 -0.074 0.000 1.033 203 T CA -0.373 61.678 62.100 -0.082 0.000 1.084 203 T CB 0.938 69.759 68.868 -0.079 0.000 0.979 203 T HN 0.804 nan 8.240 nan 0.000 0.532 204 K N 1.260 121.631 120.400 -0.048 0.000 2.154 204 K HA 0.242 4.562 4.320 -0.000 0.000 0.264 204 K C -0.307 176.276 176.600 -0.028 0.000 1.008 204 K CA -0.572 55.694 56.287 -0.034 0.000 0.937 204 K CB 0.566 33.054 32.500 -0.021 0.000 1.002 204 K HN 0.501 nan 8.250 nan 0.000 0.469 205 D N 1.244 121.634 120.400 -0.016 0.000 2.313 205 D HA 0.108 4.748 4.640 -0.000 0.000 0.239 205 D C 0.041 176.348 176.300 0.011 0.000 1.142 205 D CA 0.081 54.080 54.000 -0.001 0.000 0.847 205 D CB 0.704 41.515 40.800 0.019 0.000 1.082 205 D HN 0.441 nan 8.370 nan 0.000 0.480 206 N N 0.783 119.488 118.700 0.008 0.000 2.220 206 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 206 N C 0.456 175.977 175.510 0.019 0.000 1.023 206 N CA 0.388 53.444 53.050 0.010 0.000 0.856 206 N CB 0.259 38.749 38.487 0.005 0.000 0.997 206 N HN 0.160 nan 8.380 nan 0.000 0.429 207 S N 1.009 116.724 115.700 0.026 0.000 3.456 207 S HA 0.172 4.642 4.470 -0.000 0.000 0.229 207 S C 0.457 175.090 174.600 0.055 0.000 1.416 207 S CA -0.368 57.853 58.200 0.034 0.000 1.197 207 S CB -0.624 62.597 63.200 0.035 0.000 1.201 207 S HN 0.460 nan 8.310 nan 0.000 0.479 208 G N 2.377 111.206 108.800 0.048 0.000 2.629 208 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.334 208 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.334 208 G C -0.154 174.793 174.900 0.079 0.000 0.208 208 G CA 0.169 45.303 45.100 0.057 0.000 1.166 208 G HN 0.674 nan 8.290 nan 0.000 0.475 209 Y N 1.956 122.256 120.300 -0.000 0.000 2.632 209 Y HA 0.211 4.760 4.550 -0.000 0.000 0.329 209 Y C 1.566 177.469 175.900 0.005 0.000 1.174 209 Y CA -0.100 58.002 58.100 0.004 0.000 1.469 209 Y CB 0.708 39.171 38.460 0.005 0.000 1.242 209 Y HN 0.503 nan 8.280 nan 0.000 0.540 210 K N 4.091 124.185 120.400 -0.510 0.000 2.002 210 K HA 0.105 4.425 4.320 -0.000 0.000 0.209 210 K C 1.459 177.773 176.600 -0.476 0.000 1.048 210 K CA 1.594 57.641 56.287 -0.399 0.000 0.930 210 K CB -0.235 32.078 32.500 -0.312 0.000 0.714 210 K HN 1.005 nan 8.250 nan 0.000 0.438 211 G N 0.364 108.576 108.800 -0.980 0.000 2.273 211 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.162 211 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.162 211 G C -1.100 173.667 174.900 -0.222 0.000 1.006 211 G CA -0.300 44.553 45.100 -0.411 0.000 0.704 211 G HN 0.274 nan 8.290 nan 0.000 0.487 212 E N 2.380 122.386 120.200 -0.323 0.000 2.465 212 E HA 0.408 4.758 4.350 -0.000 0.000 0.260 212 E C -2.164 174.461 176.600 0.043 0.000 0.980 212 E CA -1.577 54.756 56.400 -0.111 0.000 0.927 212 E CB 0.057 29.691 29.700 -0.110 0.000 0.934 212 E HN 0.307 nan 8.360 nan 0.000 0.459 213 P HA -0.039 nan 4.420 nan 0.000 0.263 213 P C -0.693 176.762 177.300 0.258 0.000 1.195 213 P CA 0.045 63.225 63.100 0.133 0.000 0.762 213 P CB 0.591 32.253 31.700 -0.065 0.000 0.799 214 V N 6.542 126.673 119.914 0.362 0.000 2.540 214 V HA 0.309 4.429 4.120 -0.000 0.000 0.302 214 V C -2.220 173.967 176.094 0.154 0.000 1.035 214 V CA -2.503 59.971 62.300 0.291 0.000 0.873 214 V CB 1.806 33.745 31.823 0.193 0.000 0.992 214 V HN 0.388 nan 8.190 nan 0.000 0.428 215 P HA 0.096 nan 4.420 nan 0.000 0.261 215 P C 0.009 177.080 177.300 -0.383 0.000 1.183 215 P CA 0.569 63.287 63.100 -0.637 0.000 0.761 215 P CB 0.656 32.084 31.700 -0.454 0.000 0.785 216 Q N 2.223 121.745 119.800 -0.464 0.000 2.462 216 Q HA 0.139 4.478 4.340 -0.000 0.000 0.224 216 Q C -0.477 175.265 176.000 -0.429 0.000 0.911 216 Q CA 0.464 56.052 55.803 -0.358 0.000 0.925 216 Q CB 0.405 28.892 28.738 -0.419 0.000 1.063 216 Q HN 0.495 nan 8.270 nan 0.000 0.572 217 Y N -0.797 119.110 120.300 -0.655 0.000 2.521 217 Y HA 0.511 5.061 4.550 -0.000 0.000 0.332 217 Y C -2.004 173.647 175.900 -0.415 0.000 1.121 217 Y CA -0.980 56.818 58.100 -0.504 0.000 1.037 217 Y CB 1.683 39.790 38.460 -0.588 0.000 1.330 217 Y HN -0.227 nan 8.280 nan 0.000 0.452 218 V N 5.017 124.349 119.914 -0.970 0.000 2.711 218 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 218 V C -0.806 174.935 176.094 -0.588 0.000 1.097 218 V CA -0.589 61.346 62.300 -0.608 0.000 0.906 218 V CB 2.278 33.596 31.823 -0.841 0.000 1.015 218 V HN 0.901 nan 8.190 nan 0.000 0.427 219 S N 5.614 121.299 115.700 -0.024 0.000 2.562 219 S HA 0.363 4.833 4.470 -0.000 0.000 0.281 219 S C 0.066 174.777 174.600 0.185 0.000 1.333 219 S CA -0.265 58.016 58.200 0.135 0.000 1.052 219 S CB 0.581 63.962 63.200 0.303 0.000 0.884 219 S HN 0.575 nan 8.310 nan 0.000 0.506 220 K N 1.367 121.832 120.400 0.109 0.000 2.416 220 K HA 0.334 4.654 4.320 -0.000 0.000 0.244 220 K C -0.273 176.379 176.600 0.086 0.000 1.044 220 K CA -0.879 55.477 56.287 0.115 0.000 0.972 220 K CB 0.254 32.786 32.500 0.054 0.000 1.286 220 K HN 0.489 nan 8.250 nan 0.000 0.500 221 D N 1.658 122.091 120.400 0.054 0.000 2.478 221 D HA 0.030 4.670 4.640 -0.000 0.000 0.234 221 D C 0.430 176.750 176.300 0.034 0.000 1.154 221 D CA 0.819 54.842 54.000 0.038 0.000 0.874 221 D CB 0.300 41.117 40.800 0.029 0.000 1.198 221 D HN 0.324 nan 8.370 nan 0.000 0.455 222 M N -0.495 119.114 119.600 0.015 0.000 2.644 222 M HA 0.530 5.010 4.480 -0.000 0.000 0.273 222 M C -1.403 174.881 176.300 -0.027 0.000 1.253 222 M CA -1.048 54.252 55.300 0.001 0.000 0.852 222 M CB 2.223 34.824 32.600 0.002 0.000 1.708 222 M HN 0.210 nan 8.290 nan 0.000 0.471 223 M N 1.813 121.394 119.600 -0.031 0.000 2.598 223 M HA 0.922 5.402 4.480 -0.000 0.000 0.317 223 M C -1.420 174.820 176.300 -0.101 0.000 1.201 223 M CA -0.041 55.224 55.300 -0.058 0.000 0.971 223 M CB 2.232 34.814 32.600 -0.030 0.000 1.657 223 M HN 0.941 nan 8.290 nan 0.000 0.470 224 A N 2.547 125.281 122.820 -0.144 0.000 2.566 224 A HA 0.570 4.890 4.320 -0.000 0.000 0.297 224 A C -1.570 175.908 177.584 -0.178 0.000 1.059 224 A CA -0.932 51.005 52.037 -0.167 0.000 0.691 224 A CB 1.331 20.192 19.000 -0.231 0.000 1.282 224 A HN 0.741 nan 8.150 nan 0.000 0.401 225 K N 1.356 121.663 120.400 -0.156 0.000 2.234 225 K HA 0.566 4.886 4.320 -0.000 0.000 0.282 225 K C 0.326 176.859 176.600 -0.112 0.000 1.039 225 K CA -0.173 56.026 56.287 -0.147 0.000 0.928 225 K CB 1.700 34.133 32.500 -0.113 0.000 1.039 225 K HN 0.894 nan 8.250 nan 0.000 0.470 226 A N 1.679 124.441 122.820 -0.096 0.000 2.524 226 A HA 0.376 4.696 4.320 -0.000 0.000 0.250 226 A C 1.190 178.749 177.584 -0.043 0.000 1.078 226 A CA 0.983 52.981 52.037 -0.065 0.000 0.761 226 A CB -0.488 18.484 19.000 -0.048 0.000 1.012 226 A HN 0.971 nan 8.150 nan 0.000 0.500 227 G N 2.148 110.931 108.800 -0.030 0.000 2.232 227 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.226 227 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.226 227 G C 0.139 175.031 174.900 -0.013 0.000 0.996 227 G CA 0.364 45.456 45.100 -0.012 0.000 0.626 227 G HN 0.771 nan 8.290 nan 0.000 0.509 228 D N -0.272 120.109 120.400 -0.032 0.000 2.433 228 D HA 0.561 5.201 4.640 -0.000 0.000 0.255 228 D C 0.542 176.826 176.300 -0.027 0.000 1.226 228 D CA -0.063 53.918 54.000 -0.032 0.000 1.015 228 D CB 1.413 42.181 40.800 -0.055 0.000 1.091 228 D HN 0.192 nan 8.370 nan 0.000 0.527 229 V N 0.788 120.691 119.914 -0.017 0.000 2.370 229 V HA 0.354 4.473 4.120 -0.000 0.000 0.283 229 V C 0.236 176.319 176.094 -0.018 0.000 1.023 229 V CA -0.425 61.879 62.300 0.006 0.000 0.857 229 V CB 1.577 33.416 31.823 0.026 0.000 0.985 229 V HN 0.459 nan 8.190 nan 0.000 0.443 230 T N 6.363 120.893 114.554 -0.039 0.000 2.918 230 T HA 0.730 5.080 4.350 -0.000 0.000 0.286 230 T C -0.362 174.378 174.700 0.066 0.000 1.026 230 T CA -0.520 61.516 62.100 -0.107 0.000 1.031 230 T CB 1.432 70.013 68.868 -0.478 0.000 1.046 230 T HN 0.504 nan 8.240 nan 0.000 0.479 231 M N 2.822 122.458 119.600 0.060 0.000 2.213 231 M HA 0.477 4.957 4.480 -0.000 0.000 0.286 231 M C -1.361 174.987 176.300 0.080 0.000 1.008 231 M CA -0.532 54.805 55.300 0.062 0.000 0.937 231 M CB 2.018 34.693 32.600 0.124 0.000 1.600 231 M HN 0.406 nan 8.290 nan 0.000 0.450 232 I N 2.934 123.488 120.570 -0.026 0.000 2.354 232 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 232 I C -1.177 174.925 176.117 -0.025 0.000 0.989 232 I CA -0.481 60.857 61.300 0.063 0.000 1.188 232 I CB 1.142 39.168 38.000 0.044 0.000 1.342 232 I HN 0.501 nan 8.210 nan 0.000 0.457 233 Y N 4.429 124.840 120.300 0.186 0.000 2.387 233 Y HA 0.443 4.993 4.550 -0.000 0.000 0.336 233 Y C 0.030 176.078 175.900 0.246 0.000 1.067 233 Y CA -0.490 57.737 58.100 0.211 0.000 1.114 233 Y CB 1.764 40.364 38.460 0.234 0.000 1.208 233 Y HN 0.432 nan 8.280 nan 0.000 0.458 234 c N 4.770 123.576 118.600 0.343 0.000 3.418 234 c HA 0.398 4.968 4.570 -0.000 0.000 0.238 234 c C -0.499 173.699 174.090 0.181 0.000 1.205 234 c CA -1.037 55.449 56.329 0.261 0.000 1.376 234 c CB -1.144 41.560 42.510 0.324 0.000 1.826 234 c HN 0.755 nan 8.230 nan 0.000 0.513 235 M N 2.570 122.192 119.600 0.036 0.000 2.063 235 M HA 0.412 4.892 4.480 -0.000 0.000 0.348 235 M C -1.026 175.130 176.300 -0.240 0.000 1.180 235 M CA 0.129 55.384 55.300 -0.076 0.000 1.059 235 M CB 0.640 33.124 32.600 -0.194 0.000 1.544 235 M HN 0.468 nan 8.290 nan 0.000 0.447 236 Y N 0.405 120.658 120.300 -0.079 0.000 2.468 236 Y HA 0.621 5.171 4.550 -0.000 0.000 0.342 236 Y C 0.757 176.642 175.900 -0.025 0.000 1.021 236 Y CA -0.784 57.282 58.100 -0.056 0.000 1.079 236 Y CB 2.054 40.494 38.460 -0.034 0.000 1.226 236 Y HN 0.663 nan 8.280 nan 0.000 0.460 237 G N 1.624 110.519 108.800 0.159 0.000 2.356 237 G HA2 0.484 4.444 3.960 -0.000 0.000 0.312 237 G HA3 0.484 4.444 3.960 -0.000 0.000 0.312 237 G C -0.865 174.163 174.900 0.213 0.000 1.096 237 G CA -0.360 44.818 45.100 0.130 0.000 0.950 237 G HN 0.581 nan 8.290 nan 0.000 0.428 238 S N 1.372 117.183 115.700 0.185 0.000 2.595 238 S HA 0.707 5.176 4.470 -0.000 0.000 0.281 238 S C -1.065 173.650 174.600 0.192 0.000 1.117 238 S CA -1.103 57.220 58.200 0.204 0.000 0.873 238 S CB 2.593 65.863 63.200 0.117 0.000 1.108 238 S HN 0.394 nan 8.310 nan 0.000 0.477 239 N N 2.041 120.858 118.700 0.197 0.000 2.558 239 N HA 0.543 5.283 4.740 -0.000 0.000 0.285 239 N C -3.085 172.472 175.510 0.079 0.000 1.112 239 N CA -1.406 51.737 53.050 0.155 0.000 0.857 239 N CB 2.158 40.791 38.487 0.244 0.000 1.376 239 N HN 0.495 nan 8.380 nan 0.000 0.526 240 P HA 0.191 nan 4.420 nan 0.000 0.276 240 P C 0.232 177.571 177.300 0.065 0.000 1.261 240 P CA -0.515 62.624 63.100 0.065 0.000 0.800 240 P CB 0.924 32.655 31.700 0.051 0.000 1.066 241 M N 0.621 120.259 119.600 0.063 0.000 2.290 241 M HA 0.092 4.571 4.480 -0.000 0.000 0.356 241 M C 0.815 177.144 176.300 0.048 0.000 1.448 241 M CA 0.960 56.291 55.300 0.051 0.000 0.993 241 M CB -0.368 32.255 32.600 0.039 0.000 1.934 241 M HN 0.487 nan 8.290 nan 0.000 0.461 242 G N 3.426 112.245 108.800 0.031 0.000 2.434 242 G HA2 0.431 4.390 3.960 -0.000 0.000 0.330 242 G HA3 0.431 4.390 3.960 -0.000 0.000 0.330 242 G C -1.937 172.974 174.900 0.018 0.000 1.155 242 G CA -0.374 44.748 45.100 0.036 0.000 0.917 242 G HN 0.676 nan 8.290 nan 0.000 0.493 243 Y N 1.727 122.008 120.300 -0.032 0.000 2.417 243 Y HA 0.394 4.944 4.550 -0.000 0.000 0.336 243 Y C -1.831 174.001 175.900 -0.114 0.000 0.961 243 Y CA -1.925 56.147 58.100 -0.047 0.000 1.215 243 Y CB 1.628 40.072 38.460 -0.027 0.000 1.120 243 Y HN 0.312 nan 8.280 nan 0.000 0.499 244 P HA 0.040 nan 4.420 nan 0.000 0.269 244 P C -0.771 176.324 177.300 -0.343 0.000 1.215 244 P CA 0.087 63.043 63.100 -0.241 0.000 0.780 244 P CB 0.649 32.129 31.700 -0.366 0.000 0.898 245 N N 1.267 119.688 118.700 -0.465 0.000 2.361 245 N HA 0.332 5.072 4.740 -0.000 0.000 0.302 245 N C -1.091 173.893 175.510 -0.877 0.000 1.074 245 N CA -0.282 52.438 53.050 -0.550 0.000 0.850 245 N CB 0.788 38.993 38.487 -0.470 0.000 1.228 245 N HN 0.320 nan 8.380 nan 0.000 0.491 246 Y N 1.173 121.127 120.300 -0.577 0.000 2.393 246 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 246 Y C -0.543 174.994 175.900 -0.605 0.000 0.988 246 Y CA -0.693 57.151 58.100 -0.427 0.000 1.078 246 Y CB 1.157 39.529 38.460 -0.146 0.000 1.203 246 Y HN 0.309 nan 8.280 nan 0.000 0.453 247 F N 1.529 121.578 119.950 0.164 0.000 2.540 247 F HA 0.470 4.997 4.527 -0.000 0.000 0.317 247 F C -0.266 175.478 175.800 -0.094 0.000 1.104 247 F CA -1.291 56.726 58.000 0.028 0.000 0.913 247 F CB 1.879 40.877 39.000 -0.002 0.000 1.170 247 F HN 0.204 nan 8.300 nan 0.000 0.450 248 K N 2.920 123.278 120.400 -0.069 0.000 2.347 248 K HA 0.288 4.608 4.320 -0.000 0.000 0.262 248 K C -0.010 176.467 176.600 -0.204 0.000 1.052 248 K CA -0.226 55.785 56.287 -0.459 0.000 0.946 248 K CB 0.159 32.278 32.500 -0.635 0.000 1.220 248 K HN 0.750 nan 8.250 nan 0.000 0.450 249 N N 3.062 121.673 118.700 -0.150 0.000 2.741 249 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 249 N C 0.545 176.026 175.510 -0.048 0.000 1.112 249 N CA 1.538 54.543 53.050 -0.075 0.000 0.750 249 N CB -1.077 37.368 38.487 -0.070 0.000 1.119 249 N HN 1.057 nan 8.380 nan 0.000 0.561 250 G N -1.135 107.651 108.800 -0.024 0.000 2.339 250 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.209 250 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.209 250 G C -0.075 174.852 174.900 0.045 0.000 1.015 250 G CA 0.297 45.367 45.100 -0.050 0.000 0.635 250 G HN 0.560 nan 8.290 nan 0.000 0.499 251 K N 1.347 121.786 120.400 0.065 0.000 2.202 251 K HA 0.515 4.835 4.320 -0.000 0.000 0.264 251 K C -0.524 176.186 176.600 0.184 0.000 1.010 251 K CA -0.482 55.862 56.287 0.095 0.000 0.940 251 K CB 1.062 33.581 32.500 0.033 0.000 0.983 251 K HN 0.087 nan 8.250 nan 0.000 0.475 252 D N 0.891 121.391 120.400 0.167 0.000 2.423 252 D HA 0.044 4.684 4.640 -0.000 0.000 0.238 252 D C 0.005 176.316 176.300 0.019 0.000 1.142 252 D CA -0.174 53.884 54.000 0.097 0.000 0.884 252 D CB 1.011 41.848 40.800 0.061 0.000 1.199 252 D HN 0.339 nan 8.370 nan 0.000 0.438 253 V N 2.481 122.374 119.914 -0.036 0.000 3.415 253 V HA 0.066 4.186 4.120 -0.000 0.000 0.315 253 V C 1.429 177.498 176.094 -0.041 0.000 1.516 253 V CA -0.517 61.767 62.300 -0.026 0.000 1.122 253 V CB -0.079 31.743 31.823 -0.002 0.000 0.988 253 V HN 0.460 nan 8.190 nan 0.000 0.474 254 N N 2.400 121.081 118.700 -0.032 0.000 2.223 254 N HA -0.040 4.700 4.740 -0.000 0.000 0.185 254 N C 1.557 177.079 175.510 0.021 0.000 1.016 254 N CA 1.331 54.374 53.050 -0.012 0.000 0.863 254 N CB -0.049 38.435 38.487 -0.004 0.000 0.983 254 N HN 0.683 nan 8.380 nan 0.000 0.429 255 G N 1.555 110.371 108.800 0.025 0.000 2.581 255 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.291 255 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.291 255 G C -0.296 174.669 174.900 0.109 0.000 1.277 255 G CA 0.311 45.433 45.100 0.037 0.000 0.959 255 G HN 0.427 nan 8.290 nan 0.000 0.554 256 N N 0.444 119.190 118.700 0.075 0.000 2.577 256 N HA 0.536 5.276 4.740 -0.000 0.000 0.285 256 N C -2.156 173.392 175.510 0.063 0.000 1.309 256 N CA -1.315 51.758 53.050 0.039 0.000 0.798 256 N CB 1.277 39.748 38.487 -0.026 0.000 1.463 256 N HN 0.163 nan 8.380 nan 0.000 0.518 257 P HA -0.081 nan 4.420 nan 0.000 0.229 257 P C -0.002 177.313 177.300 0.025 0.000 1.150 257 P CA 1.315 64.442 63.100 0.045 0.000 0.765 257 P CB 0.118 31.815 31.700 -0.004 0.000 0.783 258 E N -2.218 117.987 120.200 0.008 0.000 3.191 258 E HA 0.173 4.523 4.350 -0.000 0.000 0.192 258 E C -0.588 176.011 176.600 -0.001 0.000 0.972 258 E CA -0.460 55.942 56.400 0.003 0.000 1.266 258 E CB 0.031 29.730 29.700 -0.001 0.000 1.076 258 E HN 0.031 nan 8.360 nan 0.000 0.462 259 D N 1.133 121.531 120.400 -0.004 0.000 2.478 259 D HA 0.178 4.818 4.640 -0.000 0.000 0.263 259 D C 0.816 177.105 176.300 -0.018 0.000 1.153 259 D CA -0.645 53.349 54.000 -0.010 0.000 1.038 259 D CB 1.322 42.113 40.800 -0.014 0.000 1.120 259 D HN -0.001 nan 8.370 nan 0.000 0.564 260 R N -0.323 120.167 120.500 -0.016 0.000 2.066 260 R HA 0.047 4.387 4.340 -0.000 0.000 0.232 260 R C 0.333 176.598 176.300 -0.059 0.000 1.131 260 R CA 0.996 57.091 56.100 -0.009 0.000 0.955 260 R CB 0.050 30.361 30.300 0.019 0.000 0.851 260 R HN 0.401 nan 8.270 nan 0.000 0.432 261 I N 0.474 120.967 120.570 -0.128 0.000 2.378 261 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 261 I C -0.416 175.557 176.117 -0.239 0.000 0.992 261 I CA -0.444 60.665 61.300 -0.318 0.000 1.154 261 I CB 2.071 39.797 38.000 -0.457 0.000 1.315 261 I HN 0.004 nan 8.210 nan 0.000 0.448 262 T N 4.134 118.531 114.554 -0.261 0.000 2.885 262 T HA 0.320 4.670 4.350 -0.000 0.000 0.322 262 T C 0.213 174.779 174.700 -0.224 0.000 1.387 262 T CA -0.743 61.258 62.100 -0.165 0.000 1.041 262 T CB 1.349 70.198 68.868 -0.031 0.000 1.287 262 T HN 0.803 nan 8.240 nan 0.000 0.491 263 R N 1.449 121.812 120.500 -0.228 0.000 2.317 263 R HA 0.257 4.597 4.340 -0.000 0.000 0.208 263 R C 0.147 176.302 176.300 -0.241 0.000 0.914 263 R CA 0.129 56.081 56.100 -0.247 0.000 1.060 263 R CB -0.061 30.204 30.300 -0.059 0.000 1.015 263 R HN 0.420 nan 8.270 nan 0.000 0.498 264 H N 1.998 121.088 119.070 0.034 0.000 2.788 264 H HA 0.167 4.723 4.556 -0.000 0.000 0.254 264 H C -0.625 174.713 175.328 0.017 0.000 1.541 264 H CA -0.381 55.704 56.048 0.061 0.000 1.295 264 H CB 0.357 30.144 29.762 0.042 0.000 1.592 264 H HN 0.502 nan 8.280 nan 0.000 0.545 265 N N 1.142 119.883 118.700 0.070 0.000 2.466 265 N HA 0.090 4.830 4.740 -0.000 0.000 0.272 265 N C -0.110 175.422 175.510 0.037 0.000 1.455 265 N CA -0.658 52.412 53.050 0.034 0.000 0.875 265 N CB 0.654 39.129 38.487 -0.020 0.000 1.372 265 N HN 0.183 nan 8.380 nan 0.000 0.492 266 R N -0.820 119.720 120.500 0.067 0.000 3.532 266 R HA -0.141 4.199 4.340 -0.000 0.000 0.284 266 R C -0.357 175.961 176.300 0.030 0.000 1.140 266 R CA 1.332 57.467 56.100 0.057 0.000 0.768 266 R CB -3.074 27.255 30.300 0.049 0.000 1.252 266 R HN 0.663 nan 8.270 nan 0.000 0.454 267 T N -4.978 109.578 114.554 0.003 0.000 3.209 267 T HA 0.219 4.569 4.350 -0.000 0.000 0.295 267 T C 0.367 175.003 174.700 -0.106 0.000 0.977 267 T CA 0.327 62.407 62.100 -0.033 0.000 0.922 267 T CB 0.724 69.569 68.868 -0.039 0.000 1.152 267 T HN 0.172 nan 8.240 nan 0.000 0.527 268 S N 0.900 116.518 115.700 -0.136 0.000 3.641 268 S HA -0.085 4.385 4.470 -0.000 0.000 0.346 268 S C 1.600 175.716 174.600 -0.806 0.000 1.074 268 S CA 1.064 59.003 58.200 -0.435 0.000 1.026 268 S CB -1.936 61.060 63.200 -0.339 0.000 0.908 268 S HN 2.084 nan 8.310 nan 0.000 0.479 269 G N 0.028 108.587 108.800 -0.403 0.000 2.155 269 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.257 269 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.257 269 G C 0.511 175.397 174.900 -0.023 0.000 0.983 269 G CA 1.004 46.002 45.100 -0.170 0.000 0.676 269 G HN 0.616 nan 8.290 nan 0.000 0.528 270 K N -0.408 119.946 120.400 -0.076 0.000 2.459 270 K HA 0.185 4.505 4.320 -0.000 0.000 0.193 270 K C 1.189 177.793 176.600 0.005 0.000 1.030 270 K CA 0.774 57.069 56.287 0.014 0.000 1.026 270 K CB 0.215 32.715 32.500 -0.000 0.000 0.809 270 K HN 0.573 nan 8.250 nan 0.000 0.504 271 R N 0.365 120.798 120.500 -0.113 0.000 2.548 271 R HA 0.219 4.559 4.340 -0.000 0.000 0.280 271 R C -1.789 174.249 176.300 -0.437 0.000 1.061 271 R CA -0.590 55.261 56.100 -0.415 0.000 0.915 271 R CB 0.887 30.770 30.300 -0.696 0.000 1.210 271 R HN -0.027 nan 8.270 nan 0.000 0.442 272 L N 6.124 126.960 121.223 -0.646 0.000 2.265 272 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 272 L C -1.286 175.323 176.870 -0.436 0.000 1.033 272 L CA -0.808 53.573 54.840 -0.766 0.000 0.814 272 L CB 1.227 42.623 42.059 -1.105 0.000 1.203 272 L HN 0.696 nan 8.230 nan 0.000 0.423 273 L N 5.296 126.309 121.223 -0.350 0.000 2.307 273 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 273 L C -1.240 175.527 176.870 -0.172 0.000 1.023 273 L CA 0.050 54.793 54.840 -0.161 0.000 0.810 273 L CB 1.428 43.422 42.059 -0.109 0.000 1.231 273 L HN 0.319 nan 8.230 nan 0.000 0.423 274 F N 4.397 124.277 119.950 -0.117 0.000 2.313 274 F HA 0.416 4.942 4.527 -0.000 0.000 0.369 274 F C 1.227 176.995 175.800 -0.052 0.000 1.109 274 F CA -0.616 57.337 58.000 -0.078 0.000 1.132 274 F CB 1.048 39.997 39.000 -0.085 0.000 1.291 274 F HN 0.529 nan 8.300 nan 0.000 0.496 275 K N 0.304 120.761 120.400 0.095 0.000 2.286 275 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 275 K C 0.609 177.252 176.600 0.071 0.000 1.045 275 K CA 1.055 57.380 56.287 0.062 0.000 0.935 275 K CB 0.002 32.522 32.500 0.032 0.000 0.737 275 K HN 0.538 nan 8.250 nan 0.000 0.460 276 T N -0.415 114.200 114.554 0.102 0.000 3.578 276 T HA 0.149 4.499 4.350 -0.000 0.000 0.343 276 T C -1.251 173.508 174.700 0.098 0.000 1.126 276 T CA -0.754 61.389 62.100 0.072 0.000 1.092 276 T CB 0.998 69.895 68.868 0.049 0.000 1.160 276 T HN -0.111 nan 8.240 nan 0.000 0.469 277 T N 5.759 120.333 114.554 0.033 0.000 2.869 277 T HA 0.642 4.992 4.350 -0.000 0.000 0.295 277 T C -0.143 174.555 174.700 -0.004 0.000 0.987 277 T CA -0.384 61.703 62.100 -0.021 0.000 1.109 277 T CB 0.371 69.131 68.868 -0.180 0.000 0.932 277 T HN 0.459 nan 8.240 nan 0.000 0.518 278 L N 4.059 125.296 121.223 0.024 0.000 2.333 278 L HA 0.373 4.713 4.340 -0.000 0.000 0.263 278 L C -1.656 175.223 176.870 0.016 0.000 1.014 278 L CA -2.756 52.099 54.840 0.025 0.000 0.820 278 L CB 2.271 44.361 42.059 0.053 0.000 1.352 278 L HN 0.327 nan 8.230 nan 0.000 0.421 279 P HA -0.205 nan 4.420 nan 0.000 0.217 279 P C 1.020 178.341 177.300 0.035 0.000 1.148 279 P CA 1.066 64.172 63.100 0.010 0.000 0.828 279 P CB 0.096 31.801 31.700 0.009 0.000 0.783 280 E N -0.425 119.807 120.200 0.052 0.000 2.472 280 E HA -0.158 4.192 4.350 -0.000 0.000 0.200 280 E C 0.547 177.217 176.600 0.117 0.000 1.046 280 E CA 0.754 57.196 56.400 0.071 0.000 0.871 280 E CB -0.689 29.049 29.700 0.065 0.000 0.806 280 E HN 0.243 nan 8.360 nan 0.000 0.533 281 D N 1.383 121.868 120.400 0.142 0.000 2.349 281 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 281 D C 0.048 176.511 176.300 0.272 0.000 1.029 281 D CA 0.255 54.414 54.000 0.265 0.000 0.879 281 D CB 0.028 40.989 40.800 0.269 0.000 0.906 281 D HN 0.358 nan 8.370 nan 0.000 0.528 282 E N 0.309 120.597 120.200 0.147 0.000 2.414 282 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 282 E C 0.357 177.070 176.600 0.188 0.000 1.000 282 E CA 0.066 56.546 56.400 0.134 0.000 0.914 282 E CB 0.461 30.201 29.700 0.067 0.000 0.948 282 E HN 0.189 nan 8.360 nan 0.000 0.444 283 G N 1.161 110.097 108.800 0.228 0.000 2.341 283 G HA2 0.130 4.090 3.960 -0.000 0.000 0.293 283 G HA3 0.130 4.090 3.960 -0.000 0.000 0.293 283 G C -1.551 173.481 174.900 0.219 0.000 1.298 283 G CA -0.702 44.492 45.100 0.156 0.000 0.868 283 G HN 0.447 nan 8.290 nan 0.000 0.540 284 V N 1.102 121.071 119.914 0.092 0.000 2.350 284 V HA 0.480 4.600 4.120 -0.000 0.000 0.276 284 V C -0.798 175.354 176.094 0.095 0.000 1.028 284 V CA -0.538 61.840 62.300 0.130 0.000 0.860 284 V CB 0.475 32.331 31.823 0.055 0.000 0.990 284 V HN 0.519 nan 8.190 nan 0.000 0.453 285 Y N 2.688 123.051 120.300 0.106 0.000 2.323 285 Y HA 0.581 5.131 4.550 -0.000 0.000 0.331 285 Y C 0.902 176.903 175.900 0.168 0.000 1.092 285 Y CA -0.417 57.782 58.100 0.165 0.000 1.150 285 Y CB 1.707 40.285 38.460 0.196 0.000 1.200 285 Y HN 0.588 nan 8.280 nan 0.000 0.472 286 T N 2.532 117.288 114.554 0.336 0.000 2.887 286 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 286 T C -0.930 174.020 174.700 0.417 0.000 1.021 286 T CA -0.777 61.513 62.100 0.318 0.000 1.000 286 T CB 0.944 69.954 68.868 0.237 0.000 1.034 286 T HN 0.807 nan 8.240 nan 0.000 0.467 287 c N 1.309 120.094 118.600 0.307 0.000 2.698 287 c HA 0.854 5.424 4.570 -0.000 0.000 0.309 287 c C -0.964 173.189 174.090 0.106 0.000 1.186 287 c CA -0.671 55.718 56.329 0.100 0.000 1.474 287 c CB 0.875 43.400 42.510 0.024 0.000 2.020 287 c HN 0.989 nan 8.230 nan 0.000 0.474 288 E N 1.737 121.943 120.200 0.009 0.000 2.234 288 E HA 0.650 5.000 4.350 -0.000 0.000 0.266 288 E C -1.413 175.104 176.600 -0.139 0.000 0.877 288 E CA -0.531 55.869 56.400 -0.000 0.000 0.758 288 E CB 2.394 32.193 29.700 0.165 0.000 1.170 288 E HN 0.669 nan 8.360 nan 0.000 0.415 289 V N 3.404 123.171 119.914 -0.245 0.000 2.378 289 V HA 0.305 4.425 4.120 -0.000 0.000 0.288 289 V C -0.939 175.038 176.094 -0.195 0.000 1.016 289 V CA -0.628 61.510 62.300 -0.270 0.000 0.840 289 V CB 1.634 33.150 31.823 -0.512 0.000 0.994 289 V HN 0.621 nan 8.190 nan 0.000 0.431 290 D N 3.501 123.841 120.400 -0.101 0.000 2.629 290 D HA 0.382 5.022 4.640 -0.000 0.000 0.250 290 D C 0.265 176.544 176.300 -0.035 0.000 1.126 290 D CA -0.485 53.475 54.000 -0.066 0.000 0.852 290 D CB 1.560 42.338 40.800 -0.037 0.000 1.335 290 D HN 0.696 nan 8.370 nan 0.000 0.518 291 N N 2.381 121.062 118.700 -0.032 0.000 2.365 291 N HA 0.325 5.065 4.740 -0.000 0.000 0.257 291 N C 1.097 176.601 175.510 -0.011 0.000 1.287 291 N CA -0.221 52.824 53.050 -0.009 0.000 0.882 291 N CB 1.072 39.559 38.487 0.001 0.000 1.250 291 N HN 0.489 nan 8.380 nan 0.000 0.507 292 G N 0.925 109.714 108.800 -0.018 0.000 5.229 292 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.250 292 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.250 292 G C 0.129 175.011 174.900 -0.029 0.000 1.380 292 G CA 0.300 45.389 45.100 -0.019 0.000 0.933 292 G HN 0.285 nan 8.290 nan 0.000 0.731 293 V N 3.289 123.182 119.914 -0.034 0.000 2.583 293 V HA 0.353 4.473 4.120 -0.000 0.000 0.302 293 V C 1.749 177.806 176.094 -0.062 0.000 1.033 293 V CA 1.518 63.785 62.300 -0.054 0.000 1.194 293 V CB -0.311 31.468 31.823 -0.073 0.000 0.879 293 V HN 2.470 nan 8.190 nan 0.000 0.482 294 G N 3.339 112.102 108.800 -0.061 0.000 2.641 294 G HA2 0.030 3.990 3.960 -0.000 0.000 0.254 294 G HA3 0.030 3.990 3.960 -0.000 0.000 0.254 294 G C 0.007 174.880 174.900 -0.046 0.000 1.315 294 G CA 0.021 45.087 45.100 -0.057 0.000 0.907 294 G HN 1.363 nan 8.290 nan 0.000 0.572 295 K N 1.914 122.289 120.400 -0.041 0.000 2.249 295 K HA 0.730 5.050 4.320 -0.000 0.000 0.280 295 K C -1.121 175.449 176.600 -0.050 0.000 1.033 295 K CA -0.585 55.680 56.287 -0.037 0.000 0.946 295 K CB 0.301 32.785 32.500 -0.027 0.000 1.005 295 K HN 0.870 nan 8.250 nan 0.000 0.469 296 P HA 0.188 nan 4.420 nan 0.000 0.274 296 P C -0.937 176.306 177.300 -0.094 0.000 1.231 296 P CA -0.269 62.782 63.100 -0.081 0.000 0.790 296 P CB 0.972 32.637 31.700 -0.059 0.000 0.951 297 Q N 1.171 120.865 119.800 -0.176 0.000 2.266 297 Q HA 0.448 4.788 4.340 -0.000 0.000 0.261 297 Q C -0.487 175.436 176.000 -0.129 0.000 0.985 297 Q CA -0.368 55.328 55.803 -0.178 0.000 0.873 297 Q CB 1.527 30.046 28.738 -0.365 0.000 1.306 297 Q HN 0.258 nan 8.270 nan 0.000 0.447 298 K N 1.210 121.615 120.400 0.009 0.000 2.385 298 K HA 0.487 4.807 4.320 -0.000 0.000 0.248 298 K C -1.663 175.070 176.600 0.222 0.000 0.955 298 K CA -0.926 55.413 56.287 0.086 0.000 0.816 298 K CB 1.793 34.325 32.500 0.053 0.000 1.250 298 K HN 0.648 nan 8.250 nan 0.000 0.434 299 H N -0.618 118.527 119.070 0.125 0.000 2.974 299 H HA 0.378 4.934 4.556 -0.000 0.000 0.366 299 H C -1.613 173.802 175.328 0.145 0.000 1.155 299 H CA -0.264 55.869 56.048 0.141 0.000 1.186 299 H CB 1.730 31.603 29.762 0.184 0.000 1.799 299 H HN 0.402 nan 8.280 nan 0.000 0.541 300 S N 4.630 120.045 115.700 -0.474 0.000 2.482 300 S HA 0.554 5.024 4.470 -0.000 0.000 0.303 300 S C -1.295 173.073 174.600 -0.386 0.000 1.091 300 S CA -0.807 57.226 58.200 -0.279 0.000 1.057 300 S CB 0.901 64.027 63.200 -0.124 0.000 1.031 300 S HN 0.543 nan 8.310 nan 0.000 0.485 301 L N 3.013 124.190 121.223 -0.077 0.000 2.422 301 L HA 0.627 4.967 4.340 -0.000 0.000 0.264 301 L C -1.247 175.695 176.870 0.119 0.000 0.984 301 L CA -0.771 54.074 54.840 0.009 0.000 0.819 301 L CB 2.037 44.152 42.059 0.093 0.000 1.330 301 L HN 0.644 nan 8.230 nan 0.000 0.410 302 K N 4.485 124.935 120.400 0.084 0.000 2.293 302 K HA 0.448 4.768 4.320 -0.000 0.000 0.267 302 K C -1.420 175.224 176.600 0.073 0.000 1.010 302 K CA -0.478 55.875 56.287 0.111 0.000 0.875 302 K CB 1.487 34.027 32.500 0.066 0.000 1.106 302 K HN 0.516 nan 8.250 nan 0.000 0.450 303 L N 4.152 125.429 121.223 0.090 0.000 2.260 303 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 303 L C -0.967 175.893 176.870 -0.018 0.000 1.057 303 L CA 0.456 55.264 54.840 -0.053 0.000 0.811 303 L CB 1.423 43.328 42.059 -0.257 0.000 1.184 303 L HN 0.719 nan 8.230 nan 0.000 0.429 304 T N 4.750 119.276 114.554 -0.047 0.000 2.770 304 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 304 T C -0.648 174.004 174.700 -0.080 0.000 0.988 304 T CA -0.347 61.733 62.100 -0.034 0.000 0.957 304 T CB 1.150 70.011 68.868 -0.012 0.000 0.930 304 T HN 0.311 nan 8.240 nan 0.000 0.443 305 V N 5.681 125.550 119.914 -0.075 0.000 2.407 305 V HA 0.566 4.686 4.120 -0.000 0.000 0.278 305 V C 0.530 176.564 176.094 -0.099 0.000 1.037 305 V CA -0.543 61.694 62.300 -0.105 0.000 0.900 305 V CB 0.860 32.632 31.823 -0.085 0.000 0.983 305 V HN 0.764 nan 8.190 nan 0.000 0.459 306 V N 2.138 121.954 119.914 -0.163 0.000 3.182 306 V HA 1.069 5.189 4.120 -0.000 0.000 0.311 306 V C -0.210 175.758 176.094 -0.211 0.000 1.221 306 V CA -0.654 61.524 62.300 -0.203 0.000 1.060 306 V CB 2.133 33.701 31.823 -0.425 0.000 1.164 306 V HN 0.993 nan 8.190 nan 0.000 0.466 307 S N -0.869 114.723 115.700 -0.180 0.000 2.558 307 S HA 0.831 5.301 4.470 -0.000 0.000 0.277 307 S C -0.456 174.138 174.600 -0.010 0.000 1.143 307 S CA -0.237 57.903 58.200 -0.100 0.000 0.865 307 S CB 0.849 64.016 63.200 -0.056 0.000 1.102 307 S HN 2.185 nan 8.310 nan 0.000 0.454 308 A N 1.736 124.559 122.820 0.005 0.000 2.313 308 A HA 0.788 5.108 4.320 -0.000 0.000 0.261 308 A C -2.659 174.911 177.584 -0.023 0.000 1.090 308 A CA -1.609 50.450 52.037 0.036 0.000 0.807 308 A CB -1.007 18.012 19.000 0.031 0.000 1.055 308 A HN 0.631 nan 8.150 nan 0.000 0.492 309 P HA 0.099 nan 4.420 nan 0.000 0.266 309 P C -0.648 176.531 177.300 -0.201 0.000 1.195 309 P CA 0.239 63.242 63.100 -0.160 0.000 0.768 309 P CB 0.383 31.939 31.700 -0.240 0.000 0.838 310 K N 3.491 123.770 120.400 -0.201 0.000 2.376 310 K HA 0.268 4.588 4.320 -0.000 0.000 0.257 310 K C -1.264 175.237 176.600 -0.166 0.000 0.939 310 K CA -0.723 55.484 56.287 -0.134 0.000 0.809 310 K CB 0.784 33.257 32.500 -0.044 0.000 1.121 310 K HN 0.277 nan 8.250 nan 0.000 0.425 311 Y N 2.928 123.251 120.300 0.038 0.000 2.600 311 Y HA 0.080 4.630 4.550 -0.000 0.000 0.351 311 Y C 1.360 177.253 175.900 -0.012 0.000 1.042 311 Y CA -0.076 58.031 58.100 0.012 0.000 1.333 311 Y CB 1.005 39.467 38.460 0.005 0.000 1.172 311 Y HN 0.723 nan 8.280 nan 0.000 0.517 312 E N 1.516 121.794 120.200 0.131 0.000 2.338 312 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 312 E C -0.076 176.565 176.600 0.067 0.000 1.007 312 E CA 0.757 57.202 56.400 0.076 0.000 0.849 312 E CB 0.357 30.089 29.700 0.053 0.000 0.774 312 E HN 0.565 nan 8.360 nan 0.000 0.506 313 Q N 0.687 120.543 119.800 0.093 0.000 2.961 313 Q HA 0.159 4.498 4.340 -0.000 0.000 0.223 313 Q C -1.333 174.652 176.000 -0.026 0.000 0.859 313 Q CA -0.182 55.641 55.803 0.033 0.000 0.771 313 Q CB 1.561 30.326 28.738 0.044 0.000 1.389 313 Q HN -0.031 nan 8.270 nan 0.000 0.460 314 K N 2.624 122.943 120.400 -0.134 0.000 2.436 314 K HA 0.177 4.497 4.320 -0.000 0.000 0.282 314 K C -2.244 174.186 176.600 -0.283 0.000 1.044 314 K CA -1.274 54.787 56.287 -0.377 0.000 1.028 314 K CB 0.342 32.545 32.500 -0.496 0.000 0.919 314 K HN 0.175 nan 8.250 nan 0.000 0.474 315 P HA -0.090 nan 4.420 nan 0.000 0.266 315 P C -0.495 176.745 177.300 -0.100 0.000 1.186 315 P CA 0.170 63.200 63.100 -0.117 0.000 0.767 315 P CB 0.475 32.121 31.700 -0.090 0.000 0.820 316 E N 1.520 121.701 120.200 -0.033 0.000 2.383 316 E HA -0.006 4.344 4.350 -0.000 0.000 0.264 316 E C 1.110 177.714 176.600 0.007 0.000 1.050 316 E CA 0.029 56.414 56.400 -0.025 0.000 0.896 316 E CB 0.526 30.220 29.700 -0.010 0.000 0.982 316 E HN 0.151 nan 8.360 nan 0.000 0.424 317 K N 1.241 121.648 120.400 0.011 0.000 2.097 317 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 317 K C -0.455 176.188 176.600 0.072 0.000 1.049 317 K CA 0.902 57.223 56.287 0.056 0.000 0.933 317 K CB 0.320 32.855 32.500 0.060 0.000 0.717 317 K HN 0.296 nan 8.250 nan 0.000 0.442 318 V N 0.131 120.066 119.914 0.036 0.000 3.048 318 V HA 0.374 4.494 4.120 -0.000 0.000 0.303 318 V C -1.230 174.841 176.094 -0.038 0.000 1.214 318 V CA -0.887 61.403 62.300 -0.018 0.000 0.984 318 V CB 2.263 34.068 31.823 -0.030 0.000 1.054 318 V HN -0.046 nan 8.190 nan 0.000 0.430 319 I N 2.965 123.484 120.570 -0.085 0.000 2.512 319 I HA 0.480 4.650 4.170 -0.000 0.000 0.287 319 I C -1.059 174.991 176.117 -0.112 0.000 1.069 319 I CA -0.716 60.541 61.300 -0.071 0.000 1.056 319 I CB 2.254 40.221 38.000 -0.056 0.000 1.229 319 I HN 0.296 nan 8.210 nan 0.000 0.429 320 V N 7.327 127.192 119.914 -0.080 0.000 2.370 320 V HA 0.538 4.658 4.120 -0.000 0.000 0.283 320 V C -0.140 175.928 176.094 -0.043 0.000 1.023 320 V CA -0.455 61.801 62.300 -0.074 0.000 0.857 320 V CB 1.890 33.705 31.823 -0.013 0.000 0.985 320 V HN 0.497 nan 8.190 nan 0.000 0.443 321 V N 2.099 121.985 119.914 -0.048 0.000 3.102 321 V HA 0.995 5.115 4.120 -0.000 0.000 0.312 321 V C -0.277 175.800 176.094 -0.028 0.000 1.135 321 V CA -0.924 61.352 62.300 -0.039 0.000 1.022 321 V CB 1.746 33.537 31.823 -0.053 0.000 1.056 321 V HN 0.807 nan 8.190 nan 0.000 0.436 322 K N 0.721 121.107 120.400 -0.024 0.000 2.159 322 K HA 0.588 4.908 4.320 -0.000 0.000 0.266 322 K C -0.003 176.584 176.600 -0.022 0.000 0.975 322 K CA -0.672 55.605 56.287 -0.017 0.000 0.865 322 K CB 1.142 33.635 32.500 -0.012 0.000 1.087 322 K HN 1.019 nan 8.250 nan 0.000 0.446 323 Q N 0.531 120.320 119.800 -0.018 0.000 2.436 323 Q HA 0.258 4.598 4.340 -0.000 0.000 0.326 323 Q C 1.202 177.190 176.000 -0.020 0.000 1.079 323 Q CA 2.404 58.195 55.803 -0.019 0.000 1.049 323 Q CB -0.125 28.605 28.738 -0.013 0.000 1.047 323 Q HN 1.188 nan 8.270 nan 0.000 0.386 324 G N 2.251 111.035 108.800 -0.026 0.000 2.953 324 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.201 324 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.201 324 G C -0.533 174.347 174.900 -0.033 0.000 1.501 324 G CA -0.087 44.997 45.100 -0.026 0.000 1.094 324 G HN 0.682 nan 8.290 nan 0.000 0.555 325 Q N 1.504 121.284 119.800 -0.033 0.000 2.539 325 Q HA 0.419 4.759 4.340 -0.000 0.000 0.268 325 Q C -1.124 174.845 176.000 -0.052 0.000 1.109 325 Q CA 0.625 56.404 55.803 -0.039 0.000 0.968 325 Q CB 0.387 29.104 28.738 -0.036 0.000 1.309 325 Q HN 0.410 nan 8.270 nan 0.000 0.497 326 D N 0.785 121.150 120.400 -0.058 0.000 2.193 326 D HA 0.328 4.968 4.640 -0.000 0.000 0.244 326 D C -0.939 175.308 176.300 -0.088 0.000 1.064 326 D CA -0.494 53.460 54.000 -0.076 0.000 0.845 326 D CB 1.792 42.549 40.800 -0.073 0.000 1.148 326 D HN 0.358 nan 8.370 nan 0.000 0.464 327 V N 1.470 121.313 119.914 -0.119 0.000 2.612 327 V HA 0.677 4.797 4.120 -0.000 0.000 0.301 327 V C -0.579 175.415 176.094 -0.167 0.000 1.046 327 V CA -0.113 62.107 62.300 -0.134 0.000 0.946 327 V CB 1.835 33.567 31.823 -0.152 0.000 1.003 327 V HN 0.567 nan 8.190 nan 0.000 0.459 328 T N 8.013 122.482 114.554 -0.142 0.000 2.991 328 T HA 0.465 4.814 4.350 -0.000 0.000 0.347 328 T C -0.284 174.339 174.700 -0.127 0.000 1.122 328 T CA -0.230 61.783 62.100 -0.145 0.000 1.062 328 T CB 0.292 69.105 68.868 -0.092 0.000 1.043 328 T HN 0.660 nan 8.240 nan 0.000 0.491 329 I N 2.874 123.332 120.570 -0.186 0.000 2.421 329 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 329 I C -2.551 173.586 176.117 0.033 0.000 1.089 329 I CA -2.802 58.447 61.300 -0.085 0.000 1.354 329 I CB -0.515 37.412 38.000 -0.122 0.000 1.413 329 I HN 0.177 nan 8.210 nan 0.000 0.513 330 P HA 0.261 nan 4.420 nan 0.000 0.272 330 P C -0.445 176.946 177.300 0.152 0.000 1.223 330 P CA -0.317 62.831 63.100 0.081 0.000 0.784 330 P CB 0.843 32.562 31.700 0.031 0.000 0.923 331 C N 2.228 121.624 119.300 0.161 0.000 3.181 331 C HA 0.264 4.723 4.460 -0.000 0.000 0.414 331 C C -1.242 173.847 174.990 0.165 0.000 1.016 331 C CA -0.513 58.600 59.018 0.158 0.000 1.287 331 C CB -0.344 27.516 27.740 0.201 0.000 1.665 331 C HN 0.607 nan 8.230 nan 0.000 0.549 332 K N 4.432 124.921 120.400 0.148 0.000 2.397 332 K HA 0.878 5.198 4.320 -0.000 0.000 0.253 332 K C -1.095 175.591 176.600 0.144 0.000 0.932 332 K CA -0.448 55.915 56.287 0.125 0.000 0.795 332 K CB 1.875 34.428 32.500 0.087 0.000 1.159 332 K HN 0.527 nan 8.250 nan 0.000 0.424 333 V N 1.991 121.953 119.914 0.080 0.000 2.735 333 V HA 0.502 4.622 4.120 -0.000 0.000 0.310 333 V C -0.092 175.984 176.094 -0.031 0.000 1.061 333 V CA -0.842 61.451 62.300 -0.013 0.000 0.913 333 V CB 1.758 33.510 31.823 -0.119 0.000 1.005 333 V HN 1.000 nan 8.190 nan 0.000 0.428 334 T N -0.181 114.339 114.554 -0.056 0.000 2.910 334 T HA 1.007 5.357 4.350 -0.000 0.000 0.287 334 T C -0.068 174.601 174.700 -0.051 0.000 1.050 334 T CA -0.419 61.661 62.100 -0.033 0.000 1.011 334 T CB 2.166 71.026 68.868 -0.013 0.000 1.195 334 T HN 1.707 nan 8.240 nan 0.000 0.540 335 G N -0.336 108.448 108.800 -0.026 0.000 2.328 335 G HA2 0.458 4.418 3.960 -0.000 0.000 0.299 335 G HA3 0.458 4.418 3.960 -0.000 0.000 0.299 335 G C -2.400 172.503 174.900 0.005 0.000 1.435 335 G CA -0.846 44.243 45.100 -0.018 0.000 0.865 335 G HN 0.922 nan 8.290 nan 0.000 0.601 336 L N 1.929 123.166 121.223 0.023 0.000 2.491 336 L HA 0.501 4.841 4.340 -0.000 0.000 0.267 336 L C -2.263 174.670 176.870 0.104 0.000 0.971 336 L CA -1.698 53.165 54.840 0.038 0.000 0.857 336 L CB 2.517 44.583 42.059 0.012 0.000 1.226 336 L HN 0.451 nan 8.230 nan 0.000 0.408 337 P HA 0.058 nan 4.420 nan 0.000 0.272 337 P C -0.472 176.848 177.300 0.035 0.000 1.254 337 P CA -0.352 62.781 63.100 0.055 0.000 0.795 337 P CB 0.653 32.379 31.700 0.043 0.000 1.022 338 A N 1.661 124.493 122.820 0.020 0.000 2.520 338 A HA 0.306 4.626 4.320 -0.000 0.000 0.245 338 A C -1.709 175.875 177.584 0.000 0.000 1.072 338 A CA -0.752 51.290 52.037 0.009 0.000 0.761 338 A CB -1.457 17.549 19.000 0.011 0.000 1.004 338 A HN 0.422 nan 8.150 nan 0.000 0.499 339 P HA 0.191 nan 4.420 nan 0.000 0.274 339 P C -1.061 176.229 177.300 -0.018 0.000 1.246 339 P CA -0.476 62.606 63.100 -0.029 0.000 0.795 339 P CB 0.636 32.295 31.700 -0.068 0.000 1.006 340 N N -0.086 118.605 118.700 -0.016 0.000 2.442 340 N HA 0.210 4.950 4.740 -0.000 0.000 0.274 340 N C -1.104 174.403 175.510 -0.004 0.000 1.002 340 N CA -0.830 52.220 53.050 0.001 0.000 0.910 340 N CB 0.843 39.337 38.487 0.011 0.000 1.244 340 N HN -0.017 nan 8.380 nan 0.000 0.492 341 V N 2.138 122.052 119.914 -0.001 0.000 2.583 341 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 341 V C 0.027 176.119 176.094 -0.003 0.000 1.051 341 V CA -0.547 61.731 62.300 -0.038 0.000 1.010 341 V CB 1.254 33.043 31.823 -0.057 0.000 0.988 341 V HN 0.536 nan 8.190 nan 0.000 0.478 342 V N 4.610 124.500 119.914 -0.039 0.000 2.525 342 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 342 V C -0.846 175.277 176.094 0.049 0.000 1.034 342 V CA -0.775 61.563 62.300 0.062 0.000 0.863 342 V CB 1.795 33.669 31.823 0.084 0.000 0.999 342 V HN 0.907 nan 8.190 nan 0.000 0.423 343 W N 2.952 124.330 121.300 0.130 0.000 2.448 343 W HA 0.686 5.346 4.660 -0.000 0.000 0.339 343 W C 0.397 177.027 176.519 0.184 0.000 1.124 343 W CA -0.049 57.390 57.345 0.157 0.000 1.262 343 W CB 1.977 31.524 29.460 0.145 0.000 1.251 343 W HN 0.599 nan 8.180 nan 0.000 0.597 344 S N 0.777 116.827 115.700 0.582 0.000 2.588 344 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 344 S C -1.857 172.986 174.600 0.405 0.000 1.130 344 S CA -0.890 57.554 58.200 0.407 0.000 0.855 344 S CB 2.060 65.463 63.200 0.338 0.000 1.116 344 S HN 0.492 nan 8.310 nan 0.000 0.472 345 H N 0.589 119.712 119.070 0.088 0.000 2.924 345 H HA 0.471 5.027 4.556 -0.000 0.000 0.333 345 H C -0.441 174.822 175.328 -0.108 0.000 0.979 345 H CA -0.672 55.258 56.048 -0.197 0.000 1.326 345 H CB 0.027 29.632 29.762 -0.261 0.000 1.600 345 H HN 0.898 nan 8.280 nan 0.000 0.520 346 N N 4.246 122.786 118.700 -0.268 0.000 2.725 346 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 346 N C 0.093 175.519 175.510 -0.140 0.000 1.031 346 N CA 0.625 53.535 53.050 -0.234 0.000 0.720 346 N CB -0.828 37.346 38.487 -0.521 0.000 0.930 346 N HN 1.007 nan 8.380 nan 0.000 0.543 347 A N -1.727 121.085 122.820 -0.013 0.000 2.952 347 A HA -0.302 4.018 4.320 -0.000 0.000 0.252 347 A C 0.198 177.756 177.584 -0.043 0.000 1.323 347 A CA 1.969 53.994 52.037 -0.019 0.000 0.957 347 A CB -1.295 17.579 19.000 -0.210 0.000 1.130 347 A HN 0.584 nan 8.150 nan 0.000 0.799 348 K N -1.779 118.619 120.400 -0.003 0.000 2.509 348 K HA 0.682 5.002 4.320 -0.000 0.000 0.266 348 K C -3.400 173.257 176.600 0.095 0.000 0.987 348 K CA -2.419 53.878 56.287 0.017 0.000 0.868 348 K CB 1.205 33.686 32.500 -0.032 0.000 1.421 348 K HN 0.005 nan 8.250 nan 0.000 0.444 349 P HA 0.070 nan 4.420 nan 0.000 0.269 349 P C 0.206 177.596 177.300 0.150 0.000 1.215 349 P CA -0.264 62.919 63.100 0.138 0.000 0.780 349 P CB 0.445 32.207 31.700 0.103 0.000 0.898 350 L N 0.848 122.178 121.223 0.177 0.000 2.348 350 L HA 0.056 4.396 4.340 -0.000 0.000 0.200 350 L C 0.976 177.909 176.870 0.105 0.000 1.154 350 L CA 0.966 55.900 54.840 0.155 0.000 0.856 350 L CB -0.235 41.900 42.059 0.126 0.000 1.297 350 L HN 0.527 nan 8.230 nan 0.000 0.550 351 S N -2.222 113.524 115.700 0.077 0.000 2.865 351 S HA 0.289 4.759 4.470 -0.000 0.000 0.240 351 S C 0.596 175.215 174.600 0.030 0.000 0.795 351 S CA -0.095 58.138 58.200 0.054 0.000 1.073 351 S CB 0.549 63.785 63.200 0.060 0.000 1.393 351 S HN 1.096 nan 8.310 nan 0.000 0.491 352 G N 1.559 110.371 108.800 0.020 0.000 2.826 352 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.235 352 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.235 352 G C 0.818 175.713 174.900 -0.008 0.000 1.159 352 G CA 0.344 45.446 45.100 0.005 0.000 0.756 352 G HN 1.692 nan 8.290 nan 0.000 0.525 353 G N -0.592 108.207 108.800 -0.002 0.000 2.307 353 G HA2 0.454 4.414 3.960 -0.000 0.000 0.271 353 G HA3 0.454 4.414 3.960 -0.000 0.000 0.271 353 G C 0.909 175.791 174.900 -0.030 0.000 1.191 353 G CA 1.059 46.152 45.100 -0.011 0.000 1.024 353 G HN 1.026 nan 8.290 nan 0.000 0.441 354 R N 0.461 120.937 120.500 -0.041 0.000 4.136 354 R HA -0.291 4.048 4.340 -0.000 0.000 0.379 354 R C 1.564 177.807 176.300 -0.097 0.000 0.755 354 R CA 1.922 57.983 56.100 -0.064 0.000 1.761 354 R CB -1.655 28.606 30.300 -0.065 0.000 2.255 354 R HN 1.034 nan 8.270 nan 0.000 0.465 355 A N 1.553 124.309 122.820 -0.105 0.000 2.476 355 A HA 0.372 4.692 4.320 -0.000 0.000 0.275 355 A C -0.070 177.426 177.584 -0.148 0.000 1.133 355 A CA 0.637 52.575 52.037 -0.166 0.000 0.797 355 A CB 0.129 19.035 19.000 -0.157 0.000 1.081 355 A HN 0.222 nan 8.150 nan 0.000 0.510 356 T N 2.504 116.955 114.554 -0.172 0.000 2.758 356 T HA 0.462 4.812 4.350 -0.000 0.000 0.285 356 T C -0.161 174.440 174.700 -0.165 0.000 0.981 356 T CA -0.499 61.523 62.100 -0.130 0.000 0.965 356 T CB 1.275 70.084 68.868 -0.098 0.000 0.927 356 T HN 0.362 nan 8.240 nan 0.000 0.448 357 V N 4.377 124.222 119.914 -0.115 0.000 2.334 357 V HA 0.441 4.561 4.120 -0.000 0.000 0.267 357 V C 1.032 177.122 176.094 -0.007 0.000 1.040 357 V CA -0.745 61.502 62.300 -0.090 0.000 0.866 357 V CB 0.313 32.130 31.823 -0.010 0.000 1.019 357 V HN 1.104 nan 8.190 nan 0.000 0.468 358 T N 0.051 114.605 114.554 0.000 0.000 2.910 358 T HA 0.343 4.693 4.350 -0.000 0.000 0.279 358 T C 0.494 175.248 174.700 0.091 0.000 0.989 358 T CA -0.496 61.623 62.100 0.032 0.000 0.968 358 T CB 1.623 70.496 68.868 0.008 0.000 1.135 358 T HN 0.463 nan 8.240 nan 0.000 0.562 359 D N -0.159 120.289 120.400 0.080 0.000 2.348 359 D HA 0.130 4.770 4.640 -0.000 0.000 0.211 359 D C 1.498 177.864 176.300 0.110 0.000 0.998 359 D CA 0.498 54.558 54.000 0.100 0.000 0.873 359 D CB 0.102 40.944 40.800 0.071 0.000 0.925 359 D HN 0.541 nan 8.370 nan 0.000 0.524 360 S N -0.771 114.985 115.700 0.093 0.000 2.557 360 S HA 0.555 5.025 4.470 -0.000 0.000 0.223 360 S C 0.831 175.502 174.600 0.117 0.000 0.969 360 S CA -0.108 58.145 58.200 0.089 0.000 0.927 360 S CB 1.201 64.432 63.200 0.052 0.000 0.806 360 S HN 0.321 nan 8.310 nan 0.000 0.489 361 G N 0.830 109.729 108.800 0.165 0.000 2.356 361 G HA2 0.332 4.291 3.960 -0.000 0.000 0.288 361 G HA3 0.332 4.291 3.960 -0.000 0.000 0.288 361 G C -2.374 172.539 174.900 0.021 0.000 1.302 361 G CA -1.005 44.214 45.100 0.198 0.000 0.887 361 G HN 0.209 nan 8.290 nan 0.000 0.521 362 L N 0.095 121.169 121.223 -0.250 0.000 2.317 362 L HA 0.864 5.204 4.340 -0.000 0.000 0.281 362 L C -0.456 176.166 176.870 -0.414 0.000 1.024 362 L CA -0.975 53.505 54.840 -0.600 0.000 0.810 362 L CB 1.758 43.023 42.059 -1.324 0.000 1.240 362 L HN 0.731 nan 8.230 nan 0.000 0.427 363 V N 6.809 126.522 119.914 -0.334 0.000 2.407 363 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 363 V C -0.496 175.449 176.094 -0.248 0.000 1.018 363 V CA -0.337 61.813 62.300 -0.250 0.000 0.842 363 V CB 1.649 33.378 31.823 -0.157 0.000 0.996 363 V HN 0.663 nan 8.190 nan 0.000 0.426 364 I N 7.915 128.329 120.570 -0.260 0.000 2.339 364 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 364 I C 1.045 177.072 176.117 -0.150 0.000 0.994 364 I CA -0.140 61.031 61.300 -0.216 0.000 1.191 364 I CB 1.620 39.462 38.000 -0.264 0.000 1.343 364 I HN 0.544 nan 8.210 nan 0.000 0.458 365 K N 4.339 124.672 120.400 -0.112 0.000 2.025 365 K HA 0.169 4.489 4.320 -0.000 0.000 0.211 365 K C 1.157 177.715 176.600 -0.070 0.000 1.029 365 K CA 0.478 56.715 56.287 -0.084 0.000 0.948 365 K CB -0.452 32.008 32.500 -0.067 0.000 0.768 365 K HN 0.676 nan 8.250 nan 0.000 0.446 366 G N 3.110 111.875 108.800 -0.059 0.000 2.916 366 G HA2 0.182 4.142 3.960 -0.000 0.000 0.280 366 G HA3 0.182 4.142 3.960 -0.000 0.000 0.280 366 G C -0.232 174.639 174.900 -0.049 0.000 0.758 366 G CA -0.266 44.806 45.100 -0.047 0.000 1.993 366 G HN 0.045 nan 8.290 nan 0.000 0.564 367 V N 1.752 121.633 119.914 -0.055 0.000 2.425 367 V HA 0.462 4.581 4.120 -0.000 0.000 0.276 367 V C 0.912 176.985 176.094 -0.035 0.000 1.017 367 V CA 0.885 63.153 62.300 -0.053 0.000 1.062 367 V CB -0.557 31.229 31.823 -0.062 0.000 0.997 367 V HN 0.861 nan 8.190 nan 0.000 0.476 368 K N 4.380 124.764 120.400 -0.027 0.000 2.642 368 K HA 0.414 4.734 4.320 -0.000 0.000 0.273 368 K C 0.908 177.503 176.600 -0.008 0.000 1.029 368 K CA 0.351 56.629 56.287 -0.015 0.000 1.071 368 K CB -0.087 32.407 32.500 -0.010 0.000 1.451 368 K HN 0.644 nan 8.250 nan 0.000 0.559 369 N N -0.957 117.742 118.700 -0.000 0.000 2.251 369 N HA 0.013 4.752 4.740 -0.000 0.000 0.181 369 N C 1.714 177.234 175.510 0.018 0.000 1.019 369 N CA 1.302 54.355 53.050 0.005 0.000 0.862 369 N CB 0.022 38.512 38.487 0.005 0.000 0.992 369 N HN 0.685 nan 8.380 nan 0.000 0.429 370 G N -0.620 108.195 108.800 0.026 0.000 2.916 370 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.205 370 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.205 370 G C 0.487 175.441 174.900 0.090 0.000 1.163 370 G CA 0.389 45.522 45.100 0.054 0.000 0.821 370 G HN 0.379 nan 8.290 nan 0.000 0.515 371 D N -0.028 120.400 120.400 0.046 0.000 2.366 371 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 371 D C 1.283 177.616 176.300 0.054 0.000 1.022 371 D CA 0.048 54.057 54.000 0.015 0.000 0.868 371 D CB 0.453 41.243 40.800 -0.015 0.000 0.953 371 D HN 0.507 nan 8.370 nan 0.000 0.514 372 K N 1.058 121.494 120.400 0.060 0.000 2.380 372 K HA 0.318 4.638 4.320 -0.000 0.000 0.267 372 K C 0.529 177.180 176.600 0.085 0.000 0.990 372 K CA 0.141 56.452 56.287 0.039 0.000 0.946 372 K CB 0.871 33.363 32.500 -0.014 0.000 0.937 372 K HN 0.019 nan 8.250 nan 0.000 0.491 373 G N 0.625 109.396 108.800 -0.049 0.000 2.334 373 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.315 373 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.315 373 G C -1.857 172.883 174.900 -0.267 0.000 1.284 373 G CA -0.971 44.031 45.100 -0.164 0.000 0.985 373 G HN 0.503 nan 8.290 nan 0.000 0.504 374 Y N -0.118 120.174 120.300 -0.014 0.000 2.327 374 Y HA 0.634 5.184 4.550 -0.000 0.000 0.336 374 Y C -0.112 175.787 175.900 -0.001 0.000 1.035 374 Y CA -0.205 57.924 58.100 0.048 0.000 1.165 374 Y CB 1.286 39.791 38.460 0.075 0.000 1.181 374 Y HN 0.464 nan 8.280 nan 0.000 0.494 375 Y N 1.437 121.960 120.300 0.372 0.000 2.334 375 Y HA 0.572 5.122 4.550 -0.000 0.000 0.336 375 Y C 0.598 176.744 175.900 0.409 0.000 0.960 375 Y CA -1.078 57.268 58.100 0.410 0.000 1.164 375 Y CB 1.728 40.371 38.460 0.305 0.000 1.155 375 Y HN 0.743 nan 8.280 nan 0.000 0.478 376 G N 1.704 110.795 108.800 0.484 0.000 2.372 376 G HA2 0.408 4.368 3.960 -0.000 0.000 0.323 376 G HA3 0.408 4.368 3.960 -0.000 0.000 0.323 376 G C -1.431 173.306 174.900 -0.271 0.000 1.152 376 G CA -0.489 44.623 45.100 0.020 0.000 0.906 376 G HN 0.757 nan 8.290 nan 0.000 0.460 377 C N 3.681 122.529 119.300 -0.754 0.000 2.251 377 C HA 0.713 5.173 4.460 -0.000 0.000 0.323 377 C C 0.454 175.173 174.990 -0.451 0.000 1.241 377 C CA -0.993 57.467 59.018 -0.931 0.000 1.601 377 C CB -0.299 26.853 27.740 -0.979 0.000 2.251 377 C HN 0.768 nan 8.230 nan 0.000 0.488 378 R N 4.394 124.764 120.500 -0.217 0.000 2.265 378 R HA 0.664 5.004 4.340 -0.000 0.000 0.328 378 R C -0.380 175.920 176.300 0.000 0.000 0.969 378 R CA 0.051 56.173 56.100 0.037 0.000 0.832 378 R CB 0.914 31.309 30.300 0.158 0.000 1.139 378 R HN 0.861 nan 8.270 nan 0.000 0.457 379 A N 3.355 126.193 122.820 0.031 0.000 2.292 379 A HA 0.694 5.014 4.320 -0.000 0.000 0.319 379 A C -0.836 176.712 177.584 -0.059 0.000 1.206 379 A CA -0.364 51.630 52.037 -0.072 0.000 0.835 379 A CB 1.377 20.213 19.000 -0.273 0.000 1.164 379 A HN 0.723 nan 8.150 nan 0.000 0.505 380 T N 2.043 116.567 114.554 -0.050 0.000 2.889 380 T HA 0.637 4.987 4.350 -0.000 0.000 0.315 380 T C -0.698 173.980 174.700 -0.037 0.000 1.291 380 T CA -0.771 61.306 62.100 -0.038 0.000 1.028 380 T CB 1.610 70.465 68.868 -0.023 0.000 1.235 380 T HN 1.006 nan 8.240 nan 0.000 0.491 381 N N -0.278 118.398 118.700 -0.041 0.000 3.261 381 N HA 0.187 4.927 4.740 -0.000 0.000 0.248 381 N C 0.196 175.643 175.510 -0.105 0.000 1.498 381 N CA -0.997 52.020 53.050 -0.054 0.000 0.884 381 N CB 1.123 39.597 38.487 -0.021 0.000 1.428 381 N HN 0.592 nan 8.380 nan 0.000 0.517 382 E N -0.109 119.962 120.200 -0.215 0.000 2.515 382 E HA -0.149 4.201 4.350 -0.000 0.000 0.201 382 E C -0.041 176.287 176.600 -0.454 0.000 1.071 382 E CA 1.227 57.423 56.400 -0.339 0.000 0.880 382 E CB -0.542 28.908 29.700 -0.416 0.000 0.828 382 E HN 0.628 nan 8.360 nan 0.000 0.540 383 H N -0.253 118.812 119.070 -0.010 0.000 2.893 383 H HA 0.443 4.999 4.556 -0.000 0.000 0.270 383 H C 0.379 175.701 175.328 -0.010 0.000 1.095 383 H CA 0.052 56.095 56.048 -0.008 0.000 1.186 383 H CB 1.603 31.357 29.762 -0.013 0.000 1.562 383 H HN 0.277 nan 8.280 nan 0.000 0.536 384 G N 0.097 108.926 108.800 0.047 0.000 2.384 384 G HA2 0.138 4.097 3.960 -0.000 0.000 0.300 384 G HA3 0.138 4.097 3.960 -0.000 0.000 0.300 384 G C -2.276 172.618 174.900 -0.010 0.000 1.582 384 G CA -0.837 44.277 45.100 0.024 0.000 0.875 384 G HN 0.096 nan 8.290 nan 0.000 0.628 385 D N 0.731 121.123 120.400 -0.013 0.000 2.620 385 D HA 0.452 5.092 4.640 -0.000 0.000 0.252 385 D C -0.606 175.691 176.300 -0.005 0.000 1.207 385 D CA -0.321 53.666 54.000 -0.021 0.000 0.884 385 D CB 1.289 42.063 40.800 -0.042 0.000 1.262 385 D HN 0.327 nan 8.370 nan 0.000 0.552 386 K N 2.664 123.072 120.400 0.014 0.000 2.340 386 K HA 0.422 4.742 4.320 -0.000 0.000 0.244 386 K C -1.284 175.403 176.600 0.145 0.000 0.973 386 K CA -0.977 55.345 56.287 0.057 0.000 0.828 386 K CB 2.733 35.300 32.500 0.112 0.000 1.226 386 K HN 0.450 nan 8.250 nan 0.000 0.437 387 Y N 1.083 121.284 120.300 -0.165 0.000 2.399 387 Y HA 0.452 5.002 4.550 -0.000 0.000 0.327 387 Y C -2.109 173.474 175.900 -0.529 0.000 1.111 387 Y CA -1.001 56.981 58.100 -0.196 0.000 1.047 387 Y CB 1.165 39.529 38.460 -0.160 0.000 1.259 387 Y HN 0.517 nan 8.280 nan 0.000 0.434 388 F N 4.947 124.533 119.950 -0.607 0.000 2.574 388 F HA 0.427 4.954 4.527 -0.000 0.000 0.313 388 F C -0.663 174.758 175.800 -0.632 0.000 1.130 388 F CA -0.870 56.835 58.000 -0.490 0.000 0.936 388 F CB 2.137 40.805 39.000 -0.554 0.000 1.219 388 F HN 0.514 nan 8.300 nan 0.000 0.445 389 E N 1.121 121.255 120.200 -0.110 0.000 2.266 389 E HA 0.543 4.893 4.350 -0.000 0.000 0.268 389 E C -1.442 175.261 176.600 0.172 0.000 0.879 389 E CA -0.780 55.618 56.400 -0.003 0.000 0.762 389 E CB 2.427 32.221 29.700 0.156 0.000 1.199 389 E HN 0.533 nan 8.360 nan 0.000 0.422 390 T N 2.838 117.533 114.554 0.236 0.000 2.824 390 T HA 0.307 4.657 4.350 -0.000 0.000 0.280 390 T C -0.233 174.631 174.700 0.274 0.000 0.995 390 T CA -0.945 61.288 62.100 0.222 0.000 1.009 390 T CB 0.893 69.856 68.868 0.159 0.000 0.955 390 T HN 0.517 nan 8.240 nan 0.000 0.452 391 L N 5.974 127.300 121.223 0.173 0.000 2.278 391 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 391 L C -0.844 175.959 176.870 -0.111 0.000 1.072 391 L CA -0.599 54.193 54.840 -0.081 0.000 0.819 391 L CB 0.852 42.794 42.059 -0.194 0.000 1.176 391 L HN 0.559 nan 8.230 nan 0.000 0.435 392 V N 5.702 125.585 119.914 -0.051 0.000 2.304 392 V HA 0.138 4.257 4.120 -0.000 0.000 0.262 392 V C 0.171 176.189 176.094 -0.127 0.000 1.061 392 V CA -0.410 61.870 62.300 -0.032 0.000 0.872 392 V CB 1.164 33.060 31.823 0.122 0.000 1.077 392 V HN 0.759 nan 8.190 nan 0.000 0.480 393 Q N 4.868 124.539 119.800 -0.215 0.000 2.360 393 Q HA 0.507 4.847 4.340 -0.000 0.000 0.254 393 Q C -0.883 175.041 176.000 -0.127 0.000 0.975 393 Q CA 0.155 55.822 55.803 -0.226 0.000 0.912 393 Q CB 1.614 30.096 28.738 -0.426 0.000 1.212 393 Q HN 0.523 nan 8.270 nan 0.000 0.452 394 V N 4.846 124.715 119.914 -0.074 0.000 2.975 394 V HA 0.824 4.944 4.120 -0.000 0.000 0.318 394 V C -1.158 174.923 176.094 -0.021 0.000 1.077 394 V CA -0.094 62.180 62.300 -0.043 0.000 1.000 394 V CB 1.941 33.744 31.823 -0.033 0.000 1.066 394 V HN 1.181 nan 8.190 nan 0.000 0.452 395 N N 0.000 118.694 118.700 -0.010 0.000 1.763 395 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 395 N CA 0.000 53.051 53.050 0.003 0.000 0.885 395 N CB 0.000 38.498 38.487 0.018 0.000 1.341 395 N HN 0.000 nan 8.380 nan 0.000 0.667