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 1ztm_1_C DATA FIRST_RESID 20 DATA SEQUENCE IDITKLQHVG VLVNSPKGMK ISQNFETRYL ILSLIPKIED SNScGDQQIK DATA SEQUENCE QYKRLLDRLI IPLYDGLRLQ KDVIVXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXEAKQ ARSDIEKLKE AIRDTNKAVQ SVQSSIGNLI DATA SEQUENCE VAIKSVQDYV NKEIVPSIAR LGcEAAGLQL GIALTQHYSE LTNIFGDNIG DATA SEQUENCE SLQEKGIKLQ GIASLYRTNI TEIFTTSTVD KYDIYDLLFT ESIKVRVIDV DATA SEQUENCE DLNDYSITLQ VRLPLLTRLL NTQIYRVDSI SYNIQNREWY IPLPSHIMTK DATA SEQUENCE GAFLGGADVK EcIEAFSSYI cPSDPGFVLN HEMEScLSGN ISQcPRTVVK DATA SEQUENCE SDIVPRYAFV NGGVVANcIT TTcTcNGIGN RINQPPDQGV KIITHKEcNT DATA SEQUENCE IGINGMLFNT NKEGTLAFYT PNDITLNNSV ALDPIDISIE LNKAKSDLEE DATA SEQUENCE SKEWIRRSNQ KLDSI 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 20 I HA 0.000 nan 4.170 nan 0.000 0.288 20 I C 0.000 176.063 176.117 -0.090 0.000 1.063 20 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 20 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 21 D N 2.840 123.163 120.400 -0.128 0.000 2.391 21 D HA 0.576 5.219 4.640 0.006 0.000 0.245 21 D C 0.098 176.302 176.300 -0.159 0.000 1.069 21 D CA -0.112 53.782 54.000 -0.175 0.000 0.831 21 D CB 2.896 43.520 40.800 -0.294 0.000 1.204 21 D HN 0.054 nan 8.370 nan 0.000 0.503 22 I N 0.540 121.028 120.570 -0.138 0.000 2.395 22 I HA 0.271 4.444 4.170 0.006 0.000 0.289 22 I C 0.995 177.025 176.117 -0.144 0.000 1.023 22 I CA -0.368 60.859 61.300 -0.122 0.000 1.350 22 I CB 0.811 38.751 38.000 -0.100 0.000 1.409 22 I HN 0.289 nan 8.210 nan 0.000 0.507 23 T N 5.565 120.035 114.554 -0.140 0.000 3.629 23 T HA 0.510 4.863 4.350 0.006 0.000 0.317 23 T C 1.228 175.817 174.700 -0.184 0.000 1.690 23 T CA 0.563 62.567 62.100 -0.161 0.000 1.276 23 T CB -0.353 68.429 68.868 -0.144 0.000 1.205 23 T HN 1.023 nan 8.240 nan 0.000 0.824 24 K N 0.830 121.125 120.400 -0.176 0.000 2.464 24 K HA 0.335 4.658 4.320 0.006 0.000 0.206 24 K C 1.597 178.086 176.600 -0.185 0.000 1.186 24 K CA -0.149 56.035 56.287 -0.171 0.000 0.990 24 K CB -0.329 32.121 32.500 -0.084 0.000 1.003 24 K HN 0.284 nan 8.250 nan 0.000 0.562 25 L N 1.840 122.952 121.223 -0.185 0.000 2.127 25 L HA -0.133 4.211 4.340 0.006 0.000 0.211 25 L C 2.711 179.451 176.870 -0.218 0.000 1.089 25 L CA 2.221 56.946 54.840 -0.192 0.000 0.757 25 L CB -0.627 41.325 42.059 -0.178 0.000 0.899 25 L HN 0.689 nan 8.230 nan 0.000 0.434 26 Q N -1.182 118.476 119.800 -0.236 0.000 2.112 26 Q HA -0.261 4.083 4.340 0.006 0.000 0.206 26 Q C 1.771 177.657 176.000 -0.191 0.000 0.987 26 Q CA 1.690 57.356 55.803 -0.228 0.000 0.858 26 Q CB -0.081 28.488 28.738 -0.281 0.000 0.905 26 Q HN 0.537 nan 8.270 nan 0.000 0.420 27 H N -1.210 117.771 119.070 -0.149 0.000 2.567 27 H HA 0.027 4.587 4.556 0.006 0.000 0.276 27 H C 0.388 175.518 175.328 -0.330 0.000 1.016 27 H CA 0.648 56.604 56.048 -0.152 0.000 1.186 27 H CB 0.345 30.043 29.762 -0.106 0.000 1.351 27 H HN 0.070 nan 8.280 nan 0.000 0.605 28 V N -0.500 119.175 119.914 -0.399 0.000 2.915 28 V HA 0.214 4.338 4.120 0.006 0.000 0.364 28 V C 1.392 176.994 176.094 -0.820 0.000 1.354 28 V CA 0.414 62.084 62.300 -1.050 0.000 1.213 28 V CB 0.442 31.842 31.823 -0.706 0.000 1.268 28 V HN 0.558 nan 8.190 nan 0.000 0.557 29 G N 1.077 109.665 108.800 -0.353 0.000 2.186 29 G HA2 -0.248 3.715 3.960 0.006 0.000 0.266 29 G HA3 -0.248 3.715 3.960 0.006 0.000 0.266 29 G C 0.391 175.254 174.900 -0.061 0.000 0.982 29 G CA 0.794 45.863 45.100 -0.051 0.000 0.670 29 G HN 0.973 nan 8.290 nan 0.000 0.533 30 V N 1.435 121.263 119.914 -0.144 0.000 2.328 30 V HA 0.733 4.857 4.120 0.006 0.000 0.278 30 V C 0.156 176.184 176.094 -0.110 0.000 1.021 30 V CA -1.100 61.128 62.300 -0.121 0.000 0.838 30 V CB 0.892 32.624 31.823 -0.153 0.000 0.999 30 V HN 0.361 nan 8.190 nan 0.000 0.447 31 L N 7.574 128.754 121.223 -0.072 0.000 2.296 31 L HA 0.648 4.992 4.340 0.006 0.000 0.286 31 L C -0.151 176.688 176.870 -0.050 0.000 1.023 31 L CA -0.981 53.823 54.840 -0.061 0.000 0.812 31 L CB 1.715 43.756 42.059 -0.030 0.000 1.223 31 L HN 0.592 nan 8.230 nan 0.000 0.421 32 V N -0.136 119.738 119.914 -0.067 0.000 2.318 32 V HA 0.436 4.559 4.120 0.006 0.000 0.271 32 V C 0.337 176.454 176.094 0.038 0.000 1.030 32 V CA -0.647 61.625 62.300 -0.046 0.000 0.844 32 V CB 0.427 32.135 31.823 -0.191 0.000 1.015 32 V HN 0.741 nan 8.190 nan 0.000 0.460 33 N N 3.234 121.990 118.700 0.093 0.000 2.228 33 N HA 0.034 4.778 4.740 0.006 0.000 0.250 33 N C 0.832 176.446 175.510 0.174 0.000 1.249 33 N CA 0.923 54.044 53.050 0.118 0.000 0.884 33 N CB -0.132 38.427 38.487 0.121 0.000 0.947 33 N HN 1.030 nan 8.380 nan 0.000 0.419 34 S N -1.125 114.660 115.700 0.143 0.000 2.562 34 S HA 0.439 4.913 4.470 0.006 0.000 0.281 34 S C -1.887 172.769 174.600 0.092 0.000 1.333 34 S CA -1.073 57.194 58.200 0.111 0.000 1.052 34 S CB 0.533 63.764 63.200 0.051 0.000 0.884 34 S HN 0.530 nan 8.310 nan 0.000 0.506 35 P HA 0.497 nan 4.420 nan 0.000 0.278 35 P C -0.489 176.686 177.300 -0.207 0.000 1.238 35 P CA -0.449 62.483 63.100 -0.280 0.000 0.794 35 P CB 0.418 31.992 31.700 -0.209 0.000 0.955 36 K N 0.888 121.137 120.400 -0.251 0.000 2.557 36 K HA 0.554 4.877 4.320 0.006 0.000 0.261 36 K C 0.331 176.883 176.600 -0.081 0.000 0.932 36 K CA -0.471 55.760 56.287 -0.094 0.000 0.829 36 K CB 2.309 34.865 32.500 0.092 0.000 1.358 36 K HN 0.682 nan 8.250 nan 0.000 0.430 37 G N 1.311 110.083 108.800 -0.046 0.000 2.621 37 G HA2 0.461 4.425 3.960 0.006 0.000 0.271 37 G HA3 0.461 4.425 3.960 0.006 0.000 0.271 37 G C -0.672 174.247 174.900 0.031 0.000 1.236 37 G CA -0.351 44.729 45.100 -0.033 0.000 0.958 37 G HN 0.416 nan 8.290 nan 0.000 0.512 38 M N -0.140 119.465 119.600 0.009 0.000 2.386 38 M HA 0.419 4.903 4.480 0.006 0.000 0.293 38 M C -1.411 174.903 176.300 0.024 0.000 1.120 38 M CA -0.574 54.745 55.300 0.032 0.000 0.909 38 M CB 2.209 34.801 32.600 -0.013 0.000 1.661 38 M HN 0.434 nan 8.290 nan 0.000 0.452 39 K N 5.300 125.725 120.400 0.043 0.000 2.371 39 K HA 0.654 4.978 4.320 0.006 0.000 0.251 39 K C -0.938 175.681 176.600 0.032 0.000 0.934 39 K CA -0.802 55.503 56.287 0.030 0.000 0.798 39 K CB 2.789 35.312 32.500 0.038 0.000 1.204 39 K HN 0.753 nan 8.250 nan 0.000 0.427 40 I N -1.587 118.995 120.570 0.021 0.000 2.460 40 I HA 0.410 4.583 4.170 0.006 0.000 0.298 40 I C -0.191 175.942 176.117 0.025 0.000 0.989 40 I CA -0.500 60.812 61.300 0.021 0.000 1.173 40 I CB 1.979 39.986 38.000 0.012 0.000 1.338 40 I HN 0.341 nan 8.210 nan 0.000 0.456 41 S N 4.133 119.851 115.700 0.029 0.000 2.528 41 S HA 0.348 4.822 4.470 0.006 0.000 0.303 41 S C 0.154 174.771 174.600 0.028 0.000 1.123 41 S CA -0.375 57.845 58.200 0.034 0.000 1.138 41 S CB 0.416 63.639 63.200 0.039 0.000 0.984 41 S HN 0.776 nan 8.310 nan 0.000 0.474 42 Q N 2.429 122.245 119.800 0.027 0.000 2.101 42 Q HA 0.265 4.609 4.340 0.006 0.000 0.236 42 Q C -0.789 175.227 176.000 0.026 0.000 0.772 42 Q CA 0.054 55.871 55.803 0.022 0.000 0.944 42 Q CB 0.559 29.306 28.738 0.016 0.000 1.171 42 Q HN 0.547 nan 8.270 nan 0.000 0.463 43 N N 0.434 119.155 118.700 0.035 0.000 2.444 43 N HA 0.486 5.230 4.740 0.006 0.000 0.262 43 N C -0.683 174.866 175.510 0.066 0.000 0.974 43 N CA 0.061 53.136 53.050 0.043 0.000 0.933 43 N CB 0.682 39.193 38.487 0.040 0.000 1.137 43 N HN 0.024 nan 8.380 nan 0.000 0.498 44 F N -0.080 119.904 119.950 0.056 0.000 2.541 44 F HA 0.662 5.193 4.527 0.006 0.000 0.331 44 F C 0.407 176.243 175.800 0.061 0.000 1.057 44 F CA -1.097 56.938 58.000 0.057 0.000 0.975 44 F CB 1.049 40.061 39.000 0.021 0.000 1.246 44 F HN 0.435 nan 8.300 nan 0.000 0.484 45 E N 1.899 122.125 120.200 0.043 0.000 2.518 45 E HA 0.326 4.680 4.350 0.006 0.000 0.240 45 E C -0.745 175.819 176.600 -0.059 0.000 0.996 45 E CA -0.353 56.061 56.400 0.023 0.000 0.768 45 E CB 0.799 30.547 29.700 0.081 0.000 1.329 45 E HN 0.735 nan 8.360 nan 0.000 0.408 46 T N 3.118 117.631 114.554 -0.068 0.000 2.932 46 T HA 0.135 4.489 4.350 0.006 0.000 0.312 46 T C -0.038 174.563 174.700 -0.164 0.000 1.071 46 T CA 0.287 62.296 62.100 -0.151 0.000 1.128 46 T CB 0.488 69.263 68.868 -0.155 0.000 0.984 46 T HN 0.449 nan 8.240 nan 0.000 0.549 47 R N 1.727 122.067 120.500 -0.266 0.000 2.572 47 R HA 0.258 4.601 4.340 0.006 0.000 0.273 47 R C -1.831 174.335 176.300 -0.224 0.000 1.168 47 R CA -0.573 55.428 56.100 -0.164 0.000 1.021 47 R CB 0.762 31.001 30.300 -0.102 0.000 1.249 47 R HN 0.601 nan 8.270 nan 0.000 0.423 48 Y N 3.601 123.899 120.300 -0.004 0.000 2.309 48 Y HA 0.392 4.946 4.550 0.006 0.000 0.327 48 Y C -0.035 175.863 175.900 -0.004 0.000 1.172 48 Y CA -0.419 57.679 58.100 -0.004 0.000 1.280 48 Y CB 1.246 39.704 38.460 -0.004 0.000 1.234 48 Y HN 0.423 nan 8.280 nan 0.000 0.512 49 L N 4.983 126.291 121.223 0.142 0.000 2.376 49 L HA 0.548 4.892 4.340 0.006 0.000 0.275 49 L C -1.585 175.305 176.870 0.032 0.000 0.987 49 L CA -0.659 54.222 54.840 0.068 0.000 0.828 49 L CB 0.831 42.922 42.059 0.053 0.000 1.249 49 L HN 0.400 nan 8.230 nan 0.000 0.409 50 I N 6.204 126.778 120.570 0.007 0.000 2.312 50 I HA 0.295 4.469 4.170 0.006 0.000 0.290 50 I C -0.497 175.575 176.117 -0.076 0.000 1.008 50 I CA -0.576 60.711 61.300 -0.022 0.000 1.226 50 I CB 1.202 39.199 38.000 -0.005 0.000 1.371 50 I HN 0.454 nan 8.210 nan 0.000 0.468 51 L N 6.191 127.339 121.223 -0.125 0.000 2.275 51 L HA 0.333 4.677 4.340 0.006 0.000 0.288 51 L C 0.542 177.386 176.870 -0.045 0.000 1.046 51 L CA 0.073 54.813 54.840 -0.168 0.000 0.805 51 L CB 1.414 43.275 42.059 -0.329 0.000 1.193 51 L HN 0.696 nan 8.230 nan 0.000 0.426 52 S N 3.649 119.361 115.700 0.019 0.000 2.456 52 S HA 0.545 5.018 4.470 0.006 0.000 0.316 52 S C 0.570 175.283 174.600 0.188 0.000 1.089 52 S CA -0.779 57.471 58.200 0.083 0.000 1.101 52 S CB 0.716 63.950 63.200 0.057 0.000 0.995 52 S HN 0.522 nan 8.310 nan 0.000 0.468 53 L N 2.949 124.303 121.223 0.218 0.000 2.592 53 L HA 0.466 4.810 4.340 0.006 0.000 0.227 53 L C 0.255 177.382 176.870 0.429 0.000 1.127 53 L CA 0.093 55.131 54.840 0.330 0.000 0.884 53 L CB -0.128 42.076 42.059 0.242 0.000 1.065 53 L HN 0.580 nan 8.230 nan 0.000 0.457 54 I N 1.739 122.458 120.570 0.247 0.000 2.571 54 I HA 0.426 4.600 4.170 0.006 0.000 0.289 54 I C -2.448 173.673 176.117 0.007 0.000 1.115 54 I CA -1.942 59.449 61.300 0.152 0.000 1.045 54 I CB 2.712 40.792 38.000 0.134 0.000 1.238 54 I HN -0.100 nan 8.210 nan 0.000 0.424 55 P HA 0.335 nan 4.420 nan 0.000 0.278 55 P C -0.557 176.700 177.300 -0.073 0.000 1.258 55 P CA -0.451 62.579 63.100 -0.117 0.000 0.811 55 P CB 0.606 32.192 31.700 -0.191 0.000 1.063 56 K N 1.853 122.220 120.400 -0.056 0.000 2.412 56 K HA 0.315 4.639 4.320 0.006 0.000 0.281 56 K C 0.146 176.716 176.600 -0.051 0.000 1.027 56 K CA -0.134 56.130 56.287 -0.038 0.000 0.989 56 K CB -0.606 31.877 32.500 -0.029 0.000 0.935 56 K HN 0.493 nan 8.250 nan 0.000 0.475 57 I N 1.808 122.351 120.570 -0.045 0.000 2.433 57 I HA 0.339 4.513 4.170 0.006 0.000 0.292 57 I C -0.385 175.710 176.117 -0.036 0.000 1.001 57 I CA -1.085 60.185 61.300 -0.051 0.000 1.119 57 I CB 2.193 40.157 38.000 -0.061 0.000 1.289 57 I HN 0.712 nan 8.210 nan 0.000 0.438 58 E N 6.355 126.533 120.200 -0.036 0.000 2.165 58 E HA 0.368 4.722 4.350 0.006 0.000 0.266 58 E C -1.598 174.985 176.600 -0.027 0.000 0.889 58 E CA -0.542 55.842 56.400 -0.028 0.000 0.756 58 E CB 0.928 30.613 29.700 -0.025 0.000 1.131 58 E HN 0.601 nan 8.360 nan 0.000 0.411 59 D N 2.674 123.060 120.400 -0.023 0.000 2.474 59 D HA 0.004 4.648 4.640 0.006 0.000 0.234 59 D C 0.158 176.447 176.300 -0.018 0.000 1.323 59 D CA -0.146 53.841 54.000 -0.022 0.000 0.915 59 D CB 0.092 40.877 40.800 -0.025 0.000 1.487 59 D HN 0.293 nan 8.370 nan 0.000 0.524 60 S N 2.268 117.959 115.700 -0.015 0.000 2.380 60 S HA -0.275 4.199 4.470 0.006 0.000 0.229 60 S C 1.243 175.836 174.600 -0.012 0.000 1.043 60 S CA 0.967 59.160 58.200 -0.013 0.000 1.038 60 S CB -0.466 62.727 63.200 -0.012 0.000 0.872 60 S HN 0.465 nan 8.310 nan 0.000 0.456 61 N N 2.025 120.717 118.700 -0.014 0.000 2.521 61 N HA 0.025 4.768 4.740 0.006 0.000 0.188 61 N C 0.191 175.693 175.510 -0.014 0.000 1.146 61 N CA 0.926 53.968 53.050 -0.013 0.000 0.893 61 N CB -0.254 38.224 38.487 -0.014 0.000 0.975 61 N HN 0.732 nan 8.380 nan 0.000 0.451 62 S N -1.349 114.343 115.700 -0.014 0.000 3.477 62 S HA -0.223 4.251 4.470 0.006 0.000 0.371 62 S C 1.040 175.631 174.600 -0.015 0.000 0.965 62 S CA 0.361 58.552 58.200 -0.014 0.000 1.239 62 S CB -2.630 60.563 63.200 -0.011 0.000 0.918 62 S HN 0.437 nan 8.310 nan 0.000 0.498 63 c N -0.036 118.554 118.600 -0.017 0.000 2.618 63 c HA 0.429 5.003 4.570 0.006 0.000 0.264 63 c C 2.219 176.298 174.090 -0.019 0.000 1.334 63 c CA 0.259 56.578 56.329 -0.018 0.000 1.731 63 c CB -1.109 41.390 42.510 -0.018 0.000 1.852 63 c HN 1.004 nan 8.230 nan 0.000 0.566 64 G N -0.912 107.875 108.800 -0.022 0.000 3.735 64 G HA2 0.053 4.017 3.960 0.006 0.000 0.283 64 G HA3 0.053 4.017 3.960 0.006 0.000 0.283 64 G C 0.864 175.751 174.900 -0.021 0.000 1.007 64 G CA 0.077 45.162 45.100 -0.025 0.000 0.821 64 G HN 0.307 nan 8.290 nan 0.000 0.505 65 D N 1.619 122.009 120.400 -0.016 0.000 2.133 65 D HA -0.177 4.467 4.640 0.006 0.000 0.195 65 D C 2.594 178.890 176.300 -0.008 0.000 0.997 65 D CA 1.642 55.635 54.000 -0.011 0.000 0.840 65 D CB 0.193 40.988 40.800 -0.009 0.000 0.947 65 D HN 0.601 nan 8.370 nan 0.000 0.452 66 Q N 0.212 120.007 119.800 -0.008 0.000 2.167 66 Q HA -0.130 4.214 4.340 0.006 0.000 0.202 66 Q C 1.920 177.918 176.000 -0.003 0.000 0.970 66 Q CA 1.191 56.991 55.803 -0.006 0.000 0.855 66 Q CB -0.208 28.526 28.738 -0.007 0.000 0.911 66 Q HN 0.109 nan 8.270 nan 0.000 0.438 67 Q N 0.257 120.054 119.800 -0.005 0.000 2.062 67 Q HA 0.002 4.346 4.340 0.006 0.000 0.196 67 Q C 2.238 178.252 176.000 0.023 0.000 0.967 67 Q CA 0.926 56.730 55.803 0.002 0.000 0.832 67 Q CB -0.086 28.643 28.738 -0.015 0.000 0.899 67 Q HN 0.441 nan 8.270 nan 0.000 0.442 68 I N 1.570 122.144 120.570 0.007 0.000 2.194 68 I HA -0.313 3.861 4.170 0.006 0.000 0.246 68 I C 2.371 178.505 176.117 0.029 0.000 1.093 68 I CA 1.469 62.782 61.300 0.021 0.000 1.355 68 I CB -1.127 36.869 38.000 -0.007 0.000 1.046 68 I HN 0.289 nan 8.210 nan 0.000 0.413 69 K N 0.896 121.302 120.400 0.009 0.000 2.009 69 K HA -0.256 4.068 4.320 0.006 0.000 0.210 69 K C 2.210 178.806 176.600 -0.007 0.000 1.049 69 K CA 1.800 58.087 56.287 -0.001 0.000 0.929 69 K CB -0.242 32.257 32.500 -0.001 0.000 0.714 69 K HN 0.313 nan 8.250 nan 0.000 0.440 70 Q N -0.694 119.108 119.800 0.004 0.000 2.096 70 Q HA -0.236 4.107 4.340 0.006 0.000 0.204 70 Q C 2.058 178.046 176.000 -0.020 0.000 0.982 70 Q CA 1.891 57.689 55.803 -0.008 0.000 0.850 70 Q CB -0.189 28.550 28.738 0.002 0.000 0.901 70 Q HN 0.455 nan 8.270 nan 0.000 0.422 71 Y N 1.031 121.266 120.300 -0.109 0.000 2.133 71 Y HA -0.178 4.376 4.550 0.006 0.000 0.287 71 Y C 2.017 177.816 175.900 -0.169 0.000 1.134 71 Y CA 1.702 59.720 58.100 -0.138 0.000 1.133 71 Y CB 0.011 38.402 38.460 -0.116 0.000 0.987 71 Y HN -0.046 nan 8.280 nan 0.000 0.502 72 K N -0.368 119.921 120.400 -0.186 0.000 2.103 72 K HA -0.258 4.066 4.320 0.006 0.000 0.207 72 K C 2.482 178.960 176.600 -0.205 0.000 1.048 72 K CA 1.765 57.838 56.287 -0.356 0.000 0.930 72 K CB -0.264 32.075 32.500 -0.268 0.000 0.716 72 K HN 0.345 nan 8.250 nan 0.000 0.444 73 R N 1.179 121.603 120.500 -0.126 0.000 2.092 73 R HA -0.076 4.268 4.340 0.006 0.000 0.231 73 R C 2.099 178.327 176.300 -0.120 0.000 1.119 73 R CA 1.521 57.577 56.100 -0.074 0.000 0.970 73 R CB -1.300 28.968 30.300 -0.053 0.000 0.864 73 R HN 0.164 nan 8.270 nan 0.000 0.440 74 L N 0.527 121.609 121.223 -0.235 0.000 2.046 74 L HA 0.013 4.357 4.340 0.006 0.000 0.208 74 L C 2.374 179.099 176.870 -0.242 0.000 1.077 74 L CA 1.656 56.308 54.840 -0.314 0.000 0.747 74 L CB -0.286 41.443 42.059 -0.551 0.000 0.896 74 L HN 0.404 nan 8.230 nan 0.000 0.432 75 L N -0.959 120.087 121.223 -0.295 0.000 2.093 75 L HA -0.171 4.173 4.340 0.006 0.000 0.208 75 L C 2.268 179.182 176.870 0.073 0.000 1.085 75 L CA 1.102 55.891 54.840 -0.084 0.000 0.755 75 L CB -0.902 41.067 42.059 -0.150 0.000 0.904 75 L HN 0.296 nan 8.230 nan 0.000 0.435 76 D N 0.466 120.917 120.400 0.085 0.000 2.104 76 D HA -0.177 4.466 4.640 0.006 0.000 0.194 76 D C 2.285 178.617 176.300 0.053 0.000 0.994 76 D CA 1.246 55.307 54.000 0.102 0.000 0.830 76 D CB -0.132 40.720 40.800 0.086 0.000 0.959 76 D HN 0.272 nan 8.370 nan 0.000 0.452 77 R N 0.046 120.562 120.500 0.027 0.000 2.117 77 R HA -0.154 4.190 4.340 0.006 0.000 0.243 77 R C 2.302 178.635 176.300 0.055 0.000 1.143 77 R CA 0.711 56.829 56.100 0.030 0.000 0.968 77 R CB -0.310 29.997 30.300 0.010 0.000 0.863 77 R HN 0.165 nan 8.270 nan 0.000 0.444 78 L N 0.322 121.593 121.223 0.080 0.000 2.049 78 L HA -0.060 4.284 4.340 0.006 0.000 0.203 78 L C 1.938 178.856 176.870 0.079 0.000 1.074 78 L CA 1.571 56.471 54.840 0.099 0.000 0.749 78 L CB -0.231 41.923 42.059 0.160 0.000 0.907 78 L HN 0.017 nan 8.230 nan 0.000 0.439 79 I N 0.100 120.721 120.570 0.084 0.000 2.163 79 I HA -0.236 3.937 4.170 0.006 0.000 0.240 79 I C 2.581 178.747 176.117 0.081 0.000 1.081 79 I CA 1.022 62.367 61.300 0.074 0.000 1.353 79 I CB -1.097 36.943 38.000 0.065 0.000 1.054 79 I HN 0.202 nan 8.210 nan 0.000 0.407 80 I N 1.404 122.013 120.570 0.064 0.000 2.091 80 I HA -0.262 3.912 4.170 0.006 0.000 0.240 80 I C -0.012 176.187 176.117 0.136 0.000 1.046 80 I CA 2.279 63.634 61.300 0.091 0.000 1.306 80 I CB -3.021 35.013 38.000 0.056 0.000 1.018 80 I HN 0.142 nan 8.210 nan 0.000 0.404 81 P HA -0.158 nan 4.420 nan 0.000 0.216 81 P C 2.090 179.428 177.300 0.063 0.000 1.150 81 P CA 1.063 64.202 63.100 0.066 0.000 0.837 81 P CB -0.062 31.666 31.700 0.047 0.000 0.786 82 L N -1.608 119.661 121.223 0.076 0.000 2.046 82 L HA -0.167 4.176 4.340 0.006 0.000 0.208 82 L C 2.319 179.233 176.870 0.074 0.000 1.077 82 L CA 1.791 56.669 54.840 0.063 0.000 0.747 82 L CB -1.615 40.484 42.059 0.067 0.000 0.896 82 L HN -0.077 nan 8.230 nan 0.000 0.432 83 Y N 0.790 121.086 120.300 -0.008 0.000 2.070 83 Y HA -0.288 4.266 4.550 0.006 0.000 0.280 83 Y C 2.347 178.240 175.900 -0.011 0.000 1.148 83 Y CA 2.222 60.313 58.100 -0.015 0.000 1.125 83 Y CB -0.605 37.840 38.460 -0.025 0.000 0.975 83 Y HN 0.327 nan 8.280 nan 0.000 0.492 84 D N -0.293 120.093 120.400 -0.023 0.000 2.116 84 D HA -0.201 4.443 4.640 0.006 0.000 0.193 84 D C 2.372 178.589 176.300 -0.139 0.000 0.998 84 D CA 1.678 55.612 54.000 -0.110 0.000 0.836 84 D CB -1.033 39.775 40.800 0.012 0.000 0.951 84 D HN 0.565 nan 8.370 nan 0.000 0.449 85 G N 0.709 109.464 108.800 -0.075 0.000 2.440 85 G HA2 -0.216 3.748 3.960 0.006 0.000 0.218 85 G HA3 -0.216 3.748 3.960 0.006 0.000 0.218 85 G C 1.828 176.672 174.900 -0.094 0.000 1.154 85 G CA 0.400 45.462 45.100 -0.063 0.000 0.767 85 G HN 0.269 nan 8.290 nan 0.000 0.552 86 L N 0.424 121.571 121.223 -0.126 0.000 2.083 86 L HA -0.042 4.302 4.340 0.006 0.000 0.209 86 L C 3.620 180.384 176.870 -0.177 0.000 1.083 86 L CA 1.386 56.148 54.840 -0.130 0.000 0.752 86 L CB -0.490 41.499 42.059 -0.117 0.000 0.899 86 L HN 0.352 nan 8.230 nan 0.000 0.433 87 R N 0.303 120.630 120.500 -0.289 0.000 2.075 87 R HA -0.149 4.195 4.340 0.006 0.000 0.232 87 R C 2.035 178.247 176.300 -0.147 0.000 1.126 87 R CA 1.718 57.659 56.100 -0.266 0.000 0.963 87 R CB -1.490 28.584 30.300 -0.376 0.000 0.858 87 R HN 0.302 nan 8.270 nan 0.000 0.435 88 L N 0.661 121.810 121.223 -0.123 0.000 2.046 88 L HA -0.143 4.201 4.340 0.006 0.000 0.208 88 L C 2.668 179.502 176.870 -0.060 0.000 1.077 88 L CA 2.691 57.486 54.840 -0.075 0.000 0.747 88 L CB -0.434 41.591 42.059 -0.058 0.000 0.896 88 L HN 0.621 nan 8.230 nan 0.000 0.432 89 Q N -0.358 119.405 119.800 -0.062 0.000 2.016 89 Q HA -0.232 4.112 4.340 0.006 0.000 0.200 89 Q C 2.349 178.323 176.000 -0.043 0.000 0.978 89 Q CA 2.464 58.240 55.803 -0.045 0.000 0.833 89 Q CB -0.181 28.533 28.738 -0.040 0.000 0.895 89 Q HN 0.512 nan 8.270 nan 0.000 0.427 90 K N 1.107 121.473 120.400 -0.056 0.000 2.160 90 K HA -0.241 4.083 4.320 0.006 0.000 0.206 90 K C 1.567 178.144 176.600 -0.039 0.000 1.047 90 K CA 1.867 58.127 56.287 -0.046 0.000 0.930 90 K CB -1.083 31.381 32.500 -0.060 0.000 0.720 90 K HN 0.568 nan 8.250 nan 0.000 0.450 91 D N 0.197 120.569 120.400 -0.045 0.000 2.085 91 D HA -0.094 4.550 4.640 0.006 0.000 0.199 91 D C 1.967 178.252 176.300 -0.025 0.000 0.981 91 D CA 1.669 55.648 54.000 -0.035 0.000 0.834 91 D CB -0.087 40.690 40.800 -0.039 0.000 0.992 91 D HN 0.171 nan 8.370 nan 0.000 0.457 92 V N 1.650 121.549 119.914 -0.025 0.000 2.332 92 V HA -0.241 3.883 4.120 0.006 0.000 0.248 92 V C 2.602 178.687 176.094 -0.015 0.000 1.055 92 V CA 1.023 63.312 62.300 -0.019 0.000 1.038 92 V CB -0.353 31.459 31.823 -0.019 0.000 0.651 92 V HN 0.242 nan 8.190 nan 0.000 0.450 93 I N -0.118 120.442 120.570 -0.016 0.000 2.060 93 I HA -0.093 4.081 4.170 0.006 0.000 0.233 93 I C 1.379 177.490 176.117 -0.010 0.000 1.054 93 I CA 1.256 62.549 61.300 -0.012 0.000 1.318 93 I CB -1.260 36.732 38.000 -0.012 0.000 1.054 93 I HN 0.116 nan 8.210 nan 0.000 0.395 137 A N 0.653 123.470 122.820 -0.004 0.000 2.269 137 A HA 0.990 5.313 4.320 0.006 0.000 0.327 137 A C 0.916 178.498 177.584 -0.004 0.000 1.112 137 A CA 0.188 52.222 52.037 -0.004 0.000 0.865 137 A CB 0.427 19.424 19.000 -0.004 0.000 1.227 137 A HN 1.954 nan 8.150 nan 0.000 0.498 138 K N 0.747 121.145 120.400 -0.004 0.000 2.397 138 K HA 0.320 4.644 4.320 0.006 0.000 0.265 138 K C 0.195 176.793 176.600 -0.004 0.000 0.982 138 K CA 0.146 56.431 56.287 -0.004 0.000 0.931 138 K CB -0.188 32.310 32.500 -0.003 0.000 0.943 138 K HN 0.748 nan 8.250 nan 0.000 0.501 139 Q N -0.331 119.467 119.800 -0.004 0.000 2.260 139 Q HA 0.504 4.848 4.340 0.006 0.000 0.238 139 Q C -0.054 175.943 176.000 -0.005 0.000 0.948 139 Q CA -0.292 55.508 55.803 -0.005 0.000 0.895 139 Q CB 1.478 30.213 28.738 -0.005 0.000 1.218 139 Q HN 0.830 nan 8.270 nan 0.000 0.470 140 A N 1.285 124.102 122.820 -0.005 0.000 2.395 140 A HA 0.444 4.768 4.320 0.006 0.000 0.286 140 A C 1.024 178.605 177.584 -0.005 0.000 1.193 140 A CA 0.378 52.412 52.037 -0.005 0.000 0.852 140 A CB 0.033 19.030 19.000 -0.006 0.000 1.118 140 A HN 0.842 nan 8.150 nan 0.000 0.524 141 R N 2.382 122.879 120.500 -0.004 0.000 2.056 141 R HA 0.277 4.620 4.340 0.006 0.000 0.215 141 R C 1.430 177.728 176.300 -0.003 0.000 1.205 141 R CA 1.460 57.558 56.100 -0.003 0.000 1.020 141 R CB -1.244 29.054 30.300 -0.003 0.000 0.911 141 R HN 1.265 nan 8.270 nan 0.000 0.451 142 S N 1.327 117.026 115.700 -0.003 0.000 2.617 142 S HA 0.227 4.701 4.470 0.006 0.000 0.269 142 S C 0.340 174.938 174.600 -0.003 0.000 1.292 142 S CA 0.039 58.237 58.200 -0.003 0.000 1.010 142 S CB 1.628 64.827 63.200 -0.002 0.000 0.944 142 S HN 0.603 nan 8.310 nan 0.000 0.536 143 D N 0.511 120.909 120.400 -0.003 0.000 2.392 143 D HA -0.031 4.613 4.640 0.006 0.000 0.228 143 D C 1.059 177.357 176.300 -0.003 0.000 1.003 143 D CA 0.521 54.520 54.000 -0.003 0.000 0.917 143 D CB -0.429 40.369 40.800 -0.003 0.000 0.890 143 D HN 0.590 nan 8.370 nan 0.000 0.532 144 I N 0.048 120.616 120.570 -0.003 0.000 3.226 144 I HA -0.035 4.138 4.170 0.006 0.000 0.277 144 I C 1.708 177.823 176.117 -0.003 0.000 1.243 144 I CA 0.449 61.748 61.300 -0.002 0.000 1.459 144 I CB 0.096 38.095 38.000 -0.002 0.000 1.093 144 I HN -0.004 nan 8.210 nan 0.000 0.453 145 E N 0.777 120.975 120.200 -0.003 0.000 2.190 145 E HA -0.095 4.259 4.350 0.006 0.000 0.191 145 E C 1.836 178.433 176.600 -0.005 0.000 0.978 145 E CA 0.481 56.879 56.400 -0.004 0.000 0.839 145 E CB 0.202 29.899 29.700 -0.004 0.000 0.787 145 E HN 0.365 nan 8.360 nan 0.000 0.473 146 K N 0.390 120.787 120.400 -0.005 0.000 2.148 146 K HA -0.107 4.216 4.320 0.006 0.000 0.204 146 K C 1.843 178.439 176.600 -0.008 0.000 1.050 146 K CA 0.646 56.928 56.287 -0.007 0.000 0.942 146 K CB 0.093 32.589 32.500 -0.007 0.000 0.724 146 K HN 0.001 nan 8.250 nan 0.000 0.446 147 L N 1.516 122.735 121.223 -0.007 0.000 2.049 147 L HA -0.068 4.276 4.340 0.006 0.000 0.203 147 L C 2.293 179.158 176.870 -0.007 0.000 1.074 147 L CA 1.589 56.425 54.840 -0.007 0.000 0.749 147 L CB -0.568 41.488 42.059 -0.005 0.000 0.907 147 L HN 0.030 nan 8.230 nan 0.000 0.439 148 K N -0.073 120.324 120.400 -0.006 0.000 2.052 148 K HA -0.308 4.016 4.320 0.006 0.000 0.215 148 K C 2.034 178.630 176.600 -0.007 0.000 1.053 148 K CA 2.504 58.788 56.287 -0.005 0.000 0.934 148 K CB -0.056 32.441 32.500 -0.004 0.000 0.717 148 K HN 0.396 nan 8.250 nan 0.000 0.450 149 E N 0.332 120.527 120.200 -0.007 0.000 2.028 149 E HA -0.101 4.252 4.350 0.006 0.000 0.191 149 E C 1.970 178.563 176.600 -0.011 0.000 0.988 149 E CA 1.433 57.828 56.400 -0.009 0.000 0.799 149 E CB -1.088 28.607 29.700 -0.008 0.000 0.755 149 E HN 0.595 nan 8.360 nan 0.000 0.447 150 A N 1.071 123.883 122.820 -0.012 0.000 1.940 150 A HA -0.147 4.176 4.320 0.006 0.000 0.221 150 A C 2.545 180.118 177.584 -0.017 0.000 1.190 150 A CA 2.435 54.462 52.037 -0.016 0.000 0.647 150 A CB -0.749 18.241 19.000 -0.017 0.000 0.821 150 A HN 1.060 nan 8.150 nan 0.000 0.457 151 I N -2.498 118.063 120.570 -0.014 0.000 2.500 151 I HA -0.062 4.111 4.170 0.006 0.000 0.252 151 I C 2.292 178.401 176.117 -0.013 0.000 1.142 151 I CA 1.732 63.023 61.300 -0.014 0.000 1.451 151 I CB -0.248 37.746 38.000 -0.010 0.000 1.093 151 I HN 0.256 nan 8.210 nan 0.000 0.430 152 R N 1.019 121.513 120.500 -0.011 0.000 2.152 152 R HA -0.176 4.167 4.340 0.006 0.000 0.232 152 R C 1.670 177.963 176.300 -0.011 0.000 1.117 152 R CA 1.962 58.056 56.100 -0.009 0.000 0.981 152 R CB -0.175 30.120 30.300 -0.008 0.000 0.870 152 R HN 0.469 nan 8.270 nan 0.000 0.451 153 D N -1.136 119.256 120.400 -0.014 0.000 2.103 153 D HA -0.129 4.515 4.640 0.006 0.000 0.199 153 D C 1.912 178.202 176.300 -0.018 0.000 0.978 153 D CA 1.959 55.949 54.000 -0.016 0.000 0.829 153 D CB -0.486 40.303 40.800 -0.018 0.000 0.981 153 D HN 0.328 nan 8.370 nan 0.000 0.464 154 T N -0.386 114.156 114.554 -0.021 0.000 2.759 154 T HA -0.163 4.191 4.350 0.006 0.000 0.269 154 T C 1.673 176.362 174.700 -0.018 0.000 1.042 154 T CA 1.182 63.268 62.100 -0.024 0.000 1.140 154 T CB -0.248 68.603 68.868 -0.028 0.000 0.864 154 T HN -0.013 nan 8.240 nan 0.000 0.455 155 N N 1.703 120.395 118.700 -0.014 0.000 2.104 155 N HA -0.132 4.612 4.740 0.006 0.000 0.190 155 N C 2.451 177.955 175.510 -0.010 0.000 1.024 155 N CA 2.331 55.375 53.050 -0.010 0.000 0.853 155 N CB -0.507 37.975 38.487 -0.008 0.000 1.008 155 N HN 0.780 nan 8.380 nan 0.000 0.424 156 K N 1.268 121.661 120.400 -0.011 0.000 2.147 156 K HA 0.122 4.446 4.320 0.006 0.000 0.205 156 K C 2.174 178.767 176.600 -0.012 0.000 1.049 156 K CA 1.347 57.628 56.287 -0.010 0.000 0.936 156 K CB -0.947 31.546 32.500 -0.010 0.000 0.722 156 K HN 0.316 nan 8.250 nan 0.000 0.446 157 A N 0.606 123.417 122.820 -0.015 0.000 1.902 157 A HA 0.021 4.345 4.320 0.006 0.000 0.217 157 A C 2.581 180.157 177.584 -0.014 0.000 1.181 157 A CA 1.739 53.766 52.037 -0.017 0.000 0.623 157 A CB -0.453 18.533 19.000 -0.024 0.000 0.818 157 A HN 0.295 nan 8.150 nan 0.000 0.443 158 V N -0.103 119.803 119.914 -0.012 0.000 2.307 158 V HA -0.301 3.823 4.120 0.006 0.000 0.245 158 V C 2.565 178.656 176.094 -0.006 0.000 1.045 158 V CA 2.158 64.453 62.300 -0.008 0.000 1.024 158 V CB -0.917 30.902 31.823 -0.006 0.000 0.651 158 V HN 0.629 nan 8.190 nan 0.000 0.449 159 Q N -0.426 119.370 119.800 -0.006 0.000 2.297 159 Q HA -0.178 4.166 4.340 0.006 0.000 0.208 159 Q C 2.424 178.421 176.000 -0.005 0.000 0.981 159 Q CA 1.735 57.535 55.803 -0.005 0.000 0.876 159 Q CB -0.146 28.589 28.738 -0.005 0.000 0.921 159 Q HN 0.605 nan 8.270 nan 0.000 0.446 160 S N -0.455 115.241 115.700 -0.007 0.000 2.371 160 S HA -0.063 4.411 4.470 0.006 0.000 0.221 160 S C 2.024 176.621 174.600 -0.005 0.000 1.036 160 S CA 0.531 58.727 58.200 -0.007 0.000 0.965 160 S CB -0.031 63.163 63.200 -0.009 0.000 0.845 160 S HN 0.132 nan 8.310 nan 0.000 0.475 161 V N 3.415 123.326 119.914 -0.006 0.000 2.282 161 V HA -0.274 3.849 4.120 0.006 0.000 0.249 161 V C 2.642 178.735 176.094 -0.002 0.000 1.057 161 V CA 2.240 64.538 62.300 -0.004 0.000 1.032 161 V CB -0.929 30.892 31.823 -0.003 0.000 0.645 161 V HN 0.675 nan 8.190 nan 0.000 0.447 162 Q N -0.826 118.973 119.800 -0.001 0.000 2.364 162 Q HA -0.154 4.190 4.340 0.006 0.000 0.207 162 Q C 2.190 178.190 176.000 -0.001 0.000 0.970 162 Q CA 1.762 57.566 55.803 0.000 0.000 0.888 162 Q CB -0.393 28.345 28.738 0.000 0.000 0.951 162 Q HN 0.520 nan 8.270 nan 0.000 0.469 163 S N 0.321 116.020 115.700 -0.002 0.000 2.395 163 S HA -0.096 4.377 4.470 0.006 0.000 0.225 163 S C 1.990 176.589 174.600 -0.002 0.000 1.027 163 S CA 0.998 59.197 58.200 -0.002 0.000 0.965 163 S CB -0.186 63.012 63.200 -0.003 0.000 0.812 163 S HN 0.523 nan 8.310 nan 0.000 0.482 164 S N 0.741 116.440 115.700 -0.002 0.000 2.383 164 S HA -0.023 4.450 4.470 0.006 0.000 0.227 164 S C 1.766 176.365 174.600 -0.001 0.000 1.026 164 S CA 0.977 59.175 58.200 -0.002 0.000 0.981 164 S CB -0.386 62.812 63.200 -0.002 0.000 0.818 164 S HN 0.455 nan 8.310 nan 0.000 0.472 165 I N 1.977 122.547 120.570 0.000 0.000 2.202 165 I HA -0.038 4.136 4.170 0.006 0.000 0.242 165 I C 2.738 178.855 176.117 0.001 0.000 1.091 165 I CA 1.357 62.658 61.300 0.002 0.000 1.368 165 I CB -2.091 35.910 38.000 0.003 0.000 1.058 165 I HN 0.401 nan 8.210 nan 0.000 0.410 166 G N 1.476 110.277 108.800 0.001 0.000 2.476 166 G HA2 -0.301 3.662 3.960 0.006 0.000 0.218 166 G HA3 -0.301 3.662 3.960 0.006 0.000 0.218 166 G C 1.539 176.439 174.900 0.001 0.000 1.164 166 G CA 0.838 45.939 45.100 0.001 0.000 0.768 166 G HN 0.366 nan 8.290 nan 0.000 0.560 167 N N 0.256 118.955 118.700 -0.001 0.000 2.166 167 N HA -0.019 4.725 4.740 0.006 0.000 0.186 167 N C 2.290 177.799 175.510 -0.002 0.000 1.019 167 N CA 0.718 53.767 53.050 -0.002 0.000 0.856 167 N CB -0.193 38.293 38.487 -0.003 0.000 0.993 167 N HN 0.308 nan 8.380 nan 0.000 0.426 168 L N 1.294 122.516 121.223 -0.001 0.000 2.023 168 L HA 0.000 4.344 4.340 0.006 0.000 0.205 168 L C 1.918 178.789 176.870 0.001 0.000 1.073 168 L CA 0.644 55.484 54.840 -0.001 0.000 0.745 168 L CB -0.423 41.636 42.059 0.000 0.000 0.900 168 L HN 0.150 nan 8.230 nan 0.000 0.435 169 I N -2.969 117.602 120.570 0.003 0.000 3.493 169 I HA -0.067 4.106 4.170 0.006 0.000 0.311 169 I C 1.222 177.342 176.117 0.005 0.000 1.210 169 I CA 0.276 61.579 61.300 0.004 0.000 1.210 169 I CB -0.121 37.882 38.000 0.005 0.000 0.993 169 I HN -0.021 nan 8.210 nan 0.000 0.539 170 V N 0.563 120.480 119.914 0.004 0.000 3.103 170 V HA 0.222 4.346 4.120 0.006 0.000 0.229 170 V C 2.575 178.671 176.094 0.004 0.000 1.304 170 V CA 1.179 63.482 62.300 0.005 0.000 1.298 170 V CB 0.553 32.377 31.823 0.003 0.000 1.093 170 V HN 0.500 nan 8.190 nan 0.000 0.489 171 A N 0.851 123.671 122.820 -0.000 0.000 1.933 171 A HA -0.151 4.173 4.320 0.006 0.000 0.218 171 A C 1.992 179.576 177.584 -0.000 0.000 1.175 171 A CA 1.961 53.995 52.037 -0.005 0.000 0.628 171 A CB -0.406 18.589 19.000 -0.009 0.000 0.814 171 A HN 0.441 nan 8.150 nan 0.000 0.444 172 I N 0.073 120.646 120.570 0.004 0.000 2.163 172 I HA -0.164 4.010 4.170 0.006 0.000 0.240 172 I C 2.938 179.065 176.117 0.017 0.000 1.081 172 I CA 1.874 63.179 61.300 0.009 0.000 1.353 172 I CB -1.818 36.188 38.000 0.009 0.000 1.054 172 I HN 0.429 nan 8.210 nan 0.000 0.407 173 K N 0.881 121.290 120.400 0.015 0.000 2.152 173 K HA -0.178 4.146 4.320 0.006 0.000 0.206 173 K C 2.374 178.991 176.600 0.029 0.000 1.048 173 K CA 1.863 58.162 56.287 0.020 0.000 0.933 173 K CB -1.349 31.160 32.500 0.015 0.000 0.721 173 K HN 0.378 nan 8.250 nan 0.000 0.447 174 S N -0.316 115.401 115.700 0.027 0.000 2.406 174 S HA -0.066 4.408 4.470 0.006 0.000 0.228 174 S C 2.071 176.712 174.600 0.068 0.000 1.020 174 S CA 1.198 59.422 58.200 0.040 0.000 0.965 174 S CB -0.266 62.946 63.200 0.020 0.000 0.798 174 S HN 0.359 nan 8.310 nan 0.000 0.488 175 V N 1.844 121.789 119.914 0.051 0.000 2.323 175 V HA -0.116 4.008 4.120 0.006 0.000 0.244 175 V C 2.561 178.714 176.094 0.097 0.000 1.041 175 V CA 2.054 64.400 62.300 0.075 0.000 1.025 175 V CB -0.690 31.155 31.823 0.037 0.000 0.656 175 V HN 0.605 nan 8.190 nan 0.000 0.451 176 Q N -0.672 119.164 119.800 0.060 0.000 2.508 176 Q HA -0.244 4.099 4.340 0.006 0.000 0.214 176 Q C 1.338 177.369 176.000 0.051 0.000 0.979 176 Q CA 1.712 57.544 55.803 0.048 0.000 0.911 176 Q CB 0.027 28.783 28.738 0.030 0.000 0.969 176 Q HN 0.719 nan 8.270 nan 0.000 0.504 177 D N -1.603 118.840 120.400 0.072 0.000 2.379 177 D HA -0.026 4.618 4.640 0.006 0.000 0.218 177 D C 1.014 177.367 176.300 0.089 0.000 1.006 177 D CA 0.114 54.152 54.000 0.063 0.000 0.893 177 D CB 0.113 40.947 40.800 0.058 0.000 1.019 177 D HN 0.227 nan 8.370 nan 0.000 0.503 178 Y N 0.969 121.269 120.300 -0.001 0.000 2.163 178 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 178 Y C 2.069 177.969 175.900 -0.001 0.000 1.136 178 Y CA 1.106 59.206 58.100 -0.001 0.000 1.147 178 Y CB -0.614 37.846 38.460 -0.001 0.000 0.987 178 Y HN -0.120 nan 8.280 nan 0.000 0.509 179 V N 0.928 120.902 119.914 0.101 0.000 2.233 179 V HA -0.330 3.794 4.120 0.006 0.000 0.247 179 V C 1.957 178.015 176.094 -0.059 0.000 1.050 179 V CA 2.775 65.078 62.300 0.005 0.000 1.010 179 V CB -0.674 31.188 31.823 0.065 0.000 0.637 179 V HN 0.512 nan 8.190 nan 0.000 0.444 180 N N 0.541 119.226 118.700 -0.024 0.000 2.120 180 N HA -0.106 4.638 4.740 0.006 0.000 0.188 180 N C 1.784 177.261 175.510 -0.055 0.000 1.024 180 N CA 2.202 55.234 53.050 -0.031 0.000 0.852 180 N CB -0.469 38.013 38.487 -0.009 0.000 1.003 180 N HN 0.662 nan 8.380 nan 0.000 0.424 181 K N 0.689 121.049 120.400 -0.067 0.000 2.393 181 K HA 0.196 4.520 4.320 0.006 0.000 0.193 181 K C 1.379 177.899 176.600 -0.134 0.000 1.026 181 K CA 0.691 56.933 56.287 -0.076 0.000 1.064 181 K CB 0.101 32.576 32.500 -0.042 0.000 0.833 181 K HN 0.334 nan 8.250 nan 0.000 0.521 182 E N -1.251 118.809 120.200 -0.234 0.000 2.879 182 E HA 0.194 4.548 4.350 0.006 0.000 0.206 182 E C 1.488 177.902 176.600 -0.310 0.000 0.969 182 E CA 0.001 56.206 56.400 -0.324 0.000 1.496 182 E CB 0.466 29.842 29.700 -0.540 0.000 1.454 182 E HN 0.203 nan 8.360 nan 0.000 0.750 183 I N 1.657 122.019 120.570 -0.346 0.000 2.394 183 I HA -0.125 4.049 4.170 0.006 0.000 0.251 183 I C 2.337 178.391 176.117 -0.104 0.000 1.136 183 I CA 1.007 62.192 61.300 -0.191 0.000 1.425 183 I CB -0.574 37.362 38.000 -0.106 0.000 1.079 183 I HN -0.033 nan 8.210 nan 0.000 0.425 184 V N 2.720 122.577 119.914 -0.096 0.000 2.278 184 V HA -0.065 4.058 4.120 0.006 0.000 0.238 184 V C -0.215 175.845 176.094 -0.057 0.000 1.039 184 V CA 1.736 64.000 62.300 -0.060 0.000 1.017 184 V CB -1.815 29.981 31.823 -0.046 0.000 0.657 184 V HN 0.218 nan 8.190 nan 0.000 0.462 185 P HA -0.197 nan 4.420 nan 0.000 0.218 185 P C 1.892 179.161 177.300 -0.051 0.000 1.146 185 P CA 2.025 65.094 63.100 -0.051 0.000 0.820 185 P CB -0.008 31.660 31.700 -0.054 0.000 0.778 186 S N -0.686 114.974 115.700 -0.065 0.000 2.355 186 S HA -0.077 4.397 4.470 0.006 0.000 0.222 186 S C 2.011 176.587 174.600 -0.039 0.000 1.031 186 S CA 0.657 58.824 58.200 -0.056 0.000 0.993 186 S CB -0.775 62.381 63.200 -0.073 0.000 0.859 186 S HN 0.019 nan 8.310 nan 0.000 0.453 187 I N 1.350 121.897 120.570 -0.039 0.000 2.252 187 I HA -0.161 4.013 4.170 0.006 0.000 0.245 187 I C 2.684 178.787 176.117 -0.023 0.000 1.102 187 I CA 0.995 62.279 61.300 -0.026 0.000 1.385 187 I CB -0.519 37.467 38.000 -0.023 0.000 1.064 187 I HN 0.362 nan 8.210 nan 0.000 0.414 188 A N 0.998 123.803 122.820 -0.026 0.000 1.883 188 A HA -0.251 4.072 4.320 0.006 0.000 0.217 188 A C 2.350 179.921 177.584 -0.021 0.000 1.186 188 A CA 1.673 53.697 52.037 -0.022 0.000 0.624 188 A CB -0.636 18.350 19.000 -0.024 0.000 0.822 188 A HN 0.334 nan 8.150 nan 0.000 0.444 189 R N -0.650 119.836 120.500 -0.023 0.000 2.091 189 R HA -0.074 4.270 4.340 0.006 0.000 0.238 189 R C 2.100 178.390 176.300 -0.018 0.000 1.136 189 R CA 1.435 57.523 56.100 -0.020 0.000 0.959 189 R CB -0.581 29.705 30.300 -0.022 0.000 0.856 189 R HN 0.523 nan 8.270 nan 0.000 0.437 190 L N -0.345 120.867 121.223 -0.017 0.000 2.042 190 L HA -0.157 4.187 4.340 0.006 0.000 0.210 190 L C 2.567 179.429 176.870 -0.013 0.000 1.076 190 L CA 1.565 56.397 54.840 -0.014 0.000 0.749 190 L CB -0.830 41.221 42.059 -0.013 0.000 0.893 190 L HN 0.401 nan 8.230 nan 0.000 0.432 191 G N -1.416 107.376 108.800 -0.014 0.000 2.432 191 G HA2 -0.288 3.676 3.960 0.006 0.000 0.219 191 G HA3 -0.288 3.676 3.960 0.006 0.000 0.219 191 G C 1.764 176.656 174.900 -0.015 0.000 1.135 191 G CA 0.785 45.877 45.100 -0.014 0.000 0.767 191 G HN 0.470 nan 8.290 nan 0.000 0.550 192 c N 0.413 119.004 118.600 -0.016 0.000 2.457 192 c HA 0.221 4.794 4.570 0.006 0.000 0.278 192 c C 3.278 177.358 174.090 -0.016 0.000 1.309 192 c CA 2.063 58.382 56.329 -0.016 0.000 1.735 192 c CB -0.700 41.800 42.510 -0.016 0.000 1.992 192 c HN 0.603 nan 8.230 nan 0.000 0.493 193 E N -0.005 120.186 120.200 -0.015 0.000 2.152 193 E HA 0.076 4.429 4.350 0.006 0.000 0.192 193 E C 2.034 178.626 176.600 -0.014 0.000 0.983 193 E CA 1.381 57.773 56.400 -0.014 0.000 0.818 193 E CB -0.829 28.864 29.700 -0.012 0.000 0.758 193 E HN 0.865 nan 8.360 nan 0.000 0.467 194 A N 0.578 123.390 122.820 -0.014 0.000 2.014 194 A HA 0.384 4.707 4.320 0.006 0.000 0.218 194 A C 2.730 180.305 177.584 -0.016 0.000 1.163 194 A CA 1.785 53.814 52.037 -0.013 0.000 0.652 194 A CB -0.390 18.603 19.000 -0.012 0.000 0.808 194 A HN 0.863 nan 8.150 nan 0.000 0.449 195 A N -0.344 122.465 122.820 -0.018 0.000 1.929 195 A HA 0.206 4.530 4.320 0.006 0.000 0.216 195 A C 2.350 179.919 177.584 -0.025 0.000 1.176 195 A CA 1.653 53.677 52.037 -0.021 0.000 0.628 195 A CB -1.235 17.752 19.000 -0.021 0.000 0.816 195 A HN 0.634 nan 8.150 nan 0.000 0.444 196 G N 0.206 108.992 108.800 -0.023 0.000 2.446 196 G HA2 -0.204 3.759 3.960 0.006 0.000 0.217 196 G HA3 -0.204 3.759 3.960 0.006 0.000 0.217 196 G C 1.542 176.427 174.900 -0.025 0.000 1.168 196 G CA 1.090 46.175 45.100 -0.024 0.000 0.771 196 G HN 0.422 nan 8.290 nan 0.000 0.551 197 L N -0.190 121.021 121.223 -0.019 0.000 2.042 197 L HA -0.187 4.157 4.340 0.006 0.000 0.210 197 L C 2.974 179.831 176.870 -0.021 0.000 1.076 197 L CA 1.738 56.568 54.840 -0.017 0.000 0.749 197 L CB -0.655 41.397 42.059 -0.012 0.000 0.893 197 L HN 0.288 nan 8.230 nan 0.000 0.432 198 Q N 0.262 120.049 119.800 -0.023 0.000 2.062 198 Q HA -0.279 4.065 4.340 0.006 0.000 0.209 198 Q C 2.161 178.139 176.000 -0.037 0.000 0.996 198 Q CA 2.079 57.867 55.803 -0.025 0.000 0.859 198 Q CB -0.343 28.379 28.738 -0.026 0.000 0.920 198 Q HN 0.335 nan 8.270 nan 0.000 0.415 199 L N -0.184 121.011 121.223 -0.048 0.000 2.131 199 L HA -0.003 4.341 4.340 0.006 0.000 0.210 199 L C 1.880 178.696 176.870 -0.089 0.000 1.092 199 L CA 2.250 57.046 54.840 -0.074 0.000 0.759 199 L CB -0.979 41.035 42.059 -0.076 0.000 0.903 199 L HN 0.306 nan 8.230 nan 0.000 0.435 200 G N 0.046 108.811 108.800 -0.058 0.000 2.453 200 G HA2 -0.202 3.761 3.960 0.006 0.000 0.215 200 G HA3 -0.202 3.761 3.960 0.006 0.000 0.215 200 G C 1.524 176.403 174.900 -0.034 0.000 1.201 200 G CA 0.932 46.006 45.100 -0.044 0.000 0.784 200 G HN 0.322 nan 8.290 nan 0.000 0.545 201 I N 2.126 122.685 120.570 -0.019 0.000 2.074 201 I HA -0.315 3.859 4.170 0.006 0.000 0.238 201 I C 3.348 179.463 176.117 -0.004 0.000 1.037 201 I CA 1.785 63.083 61.300 -0.002 0.000 1.301 201 I CB -1.550 36.449 38.000 -0.003 0.000 1.016 201 I HN 0.292 nan 8.210 nan 0.000 0.400 202 A N 1.001 123.804 122.820 -0.028 0.000 1.870 202 A HA -0.270 4.054 4.320 0.006 0.000 0.219 202 A C 2.302 179.856 177.584 -0.049 0.000 1.224 202 A CA 2.173 54.189 52.037 -0.035 0.000 0.650 202 A CB -1.228 17.733 19.000 -0.066 0.000 0.836 202 A HN 0.366 nan 8.150 nan 0.000 0.454 203 L N -0.244 120.882 121.223 -0.161 0.000 2.051 203 L HA -0.207 4.136 4.340 0.006 0.000 0.214 203 L C 2.807 179.638 176.870 -0.064 0.000 1.076 203 L CA 2.609 57.228 54.840 -0.369 0.000 0.758 203 L CB -1.233 40.399 42.059 -0.712 0.000 0.890 203 L HN 0.499 nan 8.230 nan 0.000 0.433 204 T N -1.482 113.101 114.554 0.048 0.000 2.720 204 T HA -0.252 4.101 4.350 0.006 0.000 0.268 204 T C 1.858 176.683 174.700 0.209 0.000 1.037 204 T CA 1.513 63.712 62.100 0.164 0.000 1.144 204 T CB -0.163 68.759 68.868 0.090 0.000 0.864 204 T HN 0.438 nan 8.240 nan 0.000 0.444 205 Q N -0.315 119.568 119.800 0.138 0.000 2.046 205 Q HA -0.153 4.191 4.340 0.006 0.000 0.200 205 Q C 2.273 178.378 176.000 0.176 0.000 0.975 205 Q CA 1.548 57.432 55.803 0.135 0.000 0.836 205 Q CB -0.258 28.535 28.738 0.091 0.000 0.896 205 Q HN 0.592 nan 8.270 nan 0.000 0.428 206 H N -0.305 118.820 119.070 0.093 0.000 2.390 206 H HA -0.218 4.342 4.556 0.006 0.000 0.298 206 H C 1.689 177.135 175.328 0.197 0.000 1.106 206 H CA 1.896 58.009 56.048 0.108 0.000 1.297 206 H CB -0.247 29.551 29.762 0.060 0.000 1.375 206 H HN 0.345 nan 8.280 nan 0.000 0.509 207 Y N -0.017 120.355 120.300 0.119 0.000 2.109 207 Y HA -0.206 4.348 4.550 0.006 0.000 0.285 207 Y C 3.013 178.920 175.900 0.011 0.000 1.131 207 Y CA 1.971 60.121 58.100 0.084 0.000 1.121 207 Y CB -0.931 37.653 38.460 0.206 0.000 0.987 207 Y HN 0.244 nan 8.280 nan 0.000 0.495 208 S N -0.294 115.518 115.700 0.186 0.000 2.387 208 S HA -0.315 4.159 4.470 0.006 0.000 0.230 208 S C 2.065 176.647 174.600 -0.030 0.000 1.035 208 S CA 1.877 60.120 58.200 0.073 0.000 1.014 208 S CB -0.560 62.715 63.200 0.126 0.000 0.836 208 S HN 0.729 nan 8.310 nan 0.000 0.466 209 E N 0.017 120.202 120.200 -0.025 0.000 2.046 209 E HA -0.128 4.225 4.350 0.006 0.000 0.190 209 E C 2.157 178.713 176.600 -0.074 0.000 0.982 209 E CA 1.212 57.592 56.400 -0.034 0.000 0.800 209 E CB -0.405 29.299 29.700 0.007 0.000 0.756 209 E HN 0.480 nan 8.360 nan 0.000 0.449 210 L N 1.356 122.476 121.223 -0.171 0.000 1.990 210 L HA -0.211 4.132 4.340 0.006 0.000 0.213 210 L C 2.589 179.412 176.870 -0.078 0.000 1.072 210 L CA 3.077 57.836 54.840 -0.135 0.000 0.755 210 L CB -1.277 40.581 42.059 -0.336 0.000 0.889 210 L HN 0.412 nan 8.230 nan 0.000 0.432 211 T N -2.548 111.854 114.554 -0.254 0.000 2.759 211 T HA -0.215 4.139 4.350 0.006 0.000 0.269 211 T C 1.852 176.482 174.700 -0.118 0.000 1.042 211 T CA 1.521 63.475 62.100 -0.243 0.000 1.140 211 T CB -0.880 67.738 68.868 -0.416 0.000 0.864 211 T HN 0.512 nan 8.240 nan 0.000 0.455 212 N N 1.697 120.336 118.700 -0.101 0.000 2.062 212 N HA 0.019 4.763 4.740 0.006 0.000 0.191 212 N C 1.834 177.277 175.510 -0.112 0.000 1.042 212 N CA 1.634 54.634 53.050 -0.084 0.000 0.845 212 N CB -0.581 37.867 38.487 -0.065 0.000 1.024 212 N HN 0.535 nan 8.380 nan 0.000 0.424 213 I N -1.006 119.485 120.570 -0.132 0.000 2.127 213 I HA -0.244 3.930 4.170 0.006 0.000 0.241 213 I C 0.969 176.779 176.117 -0.512 0.000 1.075 213 I CA 1.320 62.418 61.300 -0.336 0.000 1.334 213 I CB -0.277 37.495 38.000 -0.381 0.000 1.040 213 I HN 0.084 nan 8.210 nan 0.000 0.405 214 F N -0.083 119.818 119.950 -0.082 0.000 2.682 214 F HA 0.310 4.841 4.527 0.006 0.000 0.308 214 F C 2.230 177.986 175.800 -0.073 0.000 1.093 214 F CA 0.132 58.090 58.000 -0.069 0.000 1.244 214 F CB -0.654 38.310 39.000 -0.059 0.000 1.052 214 F HN -0.096 nan 8.300 nan 0.000 0.573 215 G N 0.038 108.865 108.800 0.046 0.000 2.517 215 G HA2 -0.275 3.689 3.960 0.006 0.000 0.222 215 G HA3 -0.275 3.689 3.960 0.006 0.000 0.222 215 G C 1.544 176.443 174.900 -0.001 0.000 1.109 215 G CA 1.302 46.399 45.100 -0.005 0.000 0.746 215 G HN 0.278 nan 8.290 nan 0.000 0.576 216 D N 0.013 120.406 120.400 -0.011 0.000 2.183 216 D HA -0.049 4.594 4.640 0.006 0.000 0.203 216 D C 2.106 178.410 176.300 0.005 0.000 0.969 216 D CA 0.459 54.450 54.000 -0.016 0.000 0.842 216 D CB 0.071 40.847 40.800 -0.040 0.000 0.957 216 D HN 0.228 nan 8.370 nan 0.000 0.484 217 N N 0.670 119.391 118.700 0.035 0.000 2.220 217 N HA -0.022 4.722 4.740 0.006 0.000 0.182 217 N C 2.176 177.718 175.510 0.053 0.000 1.023 217 N CA 0.311 53.394 53.050 0.055 0.000 0.856 217 N CB 0.010 38.566 38.487 0.115 0.000 0.997 217 N HN 0.259 nan 8.380 nan 0.000 0.429 218 I N 0.787 121.396 120.570 0.064 0.000 2.530 218 I HA -0.143 4.031 4.170 0.006 0.000 0.257 218 I C 1.717 177.851 176.117 0.029 0.000 1.179 218 I CA 1.001 62.327 61.300 0.043 0.000 1.440 218 I CB -0.349 37.671 38.000 0.034 0.000 1.087 218 I HN 0.103 nan 8.210 nan 0.000 0.440 219 G N -0.345 108.468 108.800 0.021 0.000 3.609 219 G HA2 0.276 4.240 3.960 0.006 0.000 0.280 219 G HA3 0.276 4.240 3.960 0.006 0.000 0.280 219 G C 0.073 174.979 174.900 0.010 0.000 1.155 219 G CA 0.092 45.201 45.100 0.015 0.000 0.876 219 G HN 0.222 nan 8.290 nan 0.000 0.535 220 S N -1.244 114.462 115.700 0.011 0.000 2.547 220 S HA 0.393 4.867 4.470 0.006 0.000 0.270 220 S C 0.509 175.112 174.600 0.005 0.000 1.150 220 S CA -0.659 57.544 58.200 0.005 0.000 0.850 220 S CB 0.949 64.150 63.200 0.001 0.000 1.118 220 S HN -0.020 nan 8.310 nan 0.000 0.461 221 L N 1.867 123.090 121.223 -0.001 0.000 2.354 221 L HA 0.294 4.637 4.340 0.006 0.000 0.212 221 L C 1.532 178.400 176.870 -0.003 0.000 1.091 221 L CA 0.255 55.093 54.840 -0.003 0.000 0.828 221 L CB -0.134 41.920 42.059 -0.009 0.000 0.973 221 L HN 0.694 nan 8.230 nan 0.000 0.461 222 Q N 1.693 121.490 119.800 -0.004 0.000 2.421 222 Q HA 0.019 4.362 4.340 0.006 0.000 0.255 222 Q C -0.283 175.714 176.000 -0.005 0.000 1.013 222 Q CA -0.008 55.792 55.803 -0.006 0.000 0.895 222 Q CB 0.690 29.423 28.738 -0.008 0.000 1.271 222 Q HN 0.205 nan 8.270 nan 0.000 0.460 223 E N 2.181 122.376 120.200 -0.008 0.000 2.398 223 E HA 0.112 4.466 4.350 0.006 0.000 0.263 223 E C -0.601 175.991 176.600 -0.013 0.000 1.046 223 E CA 0.118 56.512 56.400 -0.010 0.000 0.908 223 E CB 0.783 30.475 29.700 -0.013 0.000 0.963 223 E HN 0.357 nan 8.360 nan 0.000 0.431 224 K N 0.252 120.644 120.400 -0.014 0.000 2.469 224 K HA 0.469 4.793 4.320 0.006 0.000 0.268 224 K C -0.177 176.406 176.600 -0.029 0.000 1.027 224 K CA -0.864 55.410 56.287 -0.022 0.000 0.893 224 K CB 1.696 34.186 32.500 -0.018 0.000 1.460 224 K HN 0.619 nan 8.250 nan 0.000 0.449 225 G N 0.413 109.187 108.800 -0.043 0.000 2.477 225 G HA2 0.499 4.463 3.960 0.006 0.000 0.304 225 G HA3 0.499 4.463 3.960 0.006 0.000 0.304 225 G C -0.401 174.459 174.900 -0.067 0.000 1.175 225 G CA -0.486 44.583 45.100 -0.053 0.000 0.907 225 G HN 0.246 nan 8.290 nan 0.000 0.509 226 I N 0.541 121.066 120.570 -0.074 0.000 2.428 226 I HA 0.279 4.453 4.170 0.006 0.000 0.296 226 I C 0.615 176.656 176.117 -0.127 0.000 0.985 226 I CA -0.610 60.625 61.300 -0.108 0.000 1.260 226 I CB 1.668 39.619 38.000 -0.082 0.000 1.389 226 I HN 0.429 nan 8.210 nan 0.000 0.484 227 K N 4.618 124.904 120.400 -0.190 0.000 2.138 227 K HA 0.301 4.624 4.320 0.006 0.000 0.251 227 K C 1.175 177.697 176.600 -0.129 0.000 1.015 227 K CA -0.603 55.587 56.287 -0.162 0.000 0.917 227 K CB 1.081 33.459 32.500 -0.204 0.000 1.021 227 K HN 0.408 nan 8.250 nan 0.000 0.485 228 L N 1.328 122.503 121.223 -0.080 0.000 1.971 228 L HA -0.317 4.026 4.340 0.006 0.000 0.215 228 L C 2.576 179.421 176.870 -0.042 0.000 1.072 228 L CA 1.456 56.281 54.840 -0.027 0.000 0.758 228 L CB -0.603 41.456 42.059 -0.001 0.000 0.889 228 L HN 0.662 nan 8.230 nan 0.000 0.433 229 Q N 0.082 119.833 119.800 -0.081 0.000 2.308 229 Q HA -0.161 4.182 4.340 0.006 0.000 0.209 229 Q C 2.041 177.946 176.000 -0.158 0.000 0.985 229 Q CA 1.698 57.442 55.803 -0.099 0.000 0.881 229 Q CB -0.912 27.764 28.738 -0.103 0.000 0.917 229 Q HN 0.599 nan 8.270 nan 0.000 0.443 230 G N 2.135 110.781 108.800 -0.258 0.000 2.424 230 G HA2 -0.132 3.832 3.960 0.006 0.000 0.214 230 G HA3 -0.132 3.832 3.960 0.006 0.000 0.214 230 G C 1.574 176.416 174.900 -0.097 0.000 1.202 230 G CA 0.535 45.411 45.100 -0.374 0.000 0.793 230 G HN 0.285 nan 8.290 nan 0.000 0.534 231 I N 1.911 122.446 120.570 -0.059 0.000 2.381 231 I HA -0.282 3.891 4.170 0.006 0.000 0.255 231 I C 3.224 179.337 176.117 -0.006 0.000 1.140 231 I CA 0.909 62.226 61.300 0.028 0.000 1.404 231 I CB -0.338 37.717 38.000 0.090 0.000 1.075 231 I HN 0.256 nan 8.210 nan 0.000 0.433 232 A N 0.925 123.681 122.820 -0.106 0.000 2.093 232 A HA -0.242 4.082 4.320 0.006 0.000 0.222 232 A C 2.288 179.627 177.584 -0.407 0.000 1.162 232 A CA 2.215 54.017 52.037 -0.392 0.000 0.655 232 A CB -0.640 18.227 19.000 -0.221 0.000 0.805 232 A HN 0.592 nan 8.150 nan 0.000 0.461 233 S N -1.368 114.244 115.700 -0.146 0.000 2.605 233 S HA 0.332 4.805 4.470 0.006 0.000 0.217 233 S C 1.085 175.657 174.600 -0.045 0.000 0.958 233 S CA 0.252 58.407 58.200 -0.074 0.000 0.919 233 S CB -0.230 62.998 63.200 0.047 0.000 0.780 233 S HN 0.426 nan 8.310 nan 0.000 0.507 234 L N 0.345 121.542 121.223 -0.044 0.000 2.616 234 L HA 0.399 4.742 4.340 0.006 0.000 0.229 234 L C 0.072 177.018 176.870 0.127 0.000 1.110 234 L CA -0.297 54.570 54.840 0.045 0.000 0.884 234 L CB 0.038 42.138 42.059 0.068 0.000 1.115 234 L HN 0.582 nan 8.230 nan 0.000 0.481 235 Y N -4.458 115.859 120.300 0.028 0.000 2.571 235 Y HA 0.681 5.235 4.550 0.006 0.000 0.341 235 Y C 0.521 176.440 175.900 0.032 0.000 1.076 235 Y CA -1.080 57.040 58.100 0.032 0.000 1.029 235 Y CB 1.028 39.510 38.460 0.036 0.000 1.308 235 Y HN -0.271 nan 8.280 nan 0.000 0.461 236 R N 0.401 121.045 120.500 0.240 0.000 2.062 236 R HA 0.177 4.521 4.340 0.006 0.000 0.218 236 R C 1.515 177.970 176.300 0.258 0.000 1.161 236 R CA 1.946 58.127 56.100 0.135 0.000 0.994 236 R CB -1.073 29.285 30.300 0.097 0.000 0.888 236 R HN 0.932 nan 8.270 nan 0.000 0.442 237 T N -1.168 113.569 114.554 0.304 0.000 3.182 237 T HA 0.179 4.533 4.350 0.006 0.000 0.244 237 T C -0.141 174.644 174.700 0.142 0.000 0.981 237 T CA -0.077 62.163 62.100 0.234 0.000 1.182 237 T CB 0.044 68.980 68.868 0.114 0.000 1.043 237 T HN 0.327 nan 8.240 nan 0.000 0.424 238 N N 2.051 120.767 118.700 0.027 0.000 2.455 238 N HA 0.334 5.078 4.740 0.006 0.000 0.280 238 N C 0.981 176.233 175.510 -0.429 0.000 1.055 238 N CA -0.121 52.844 53.050 -0.142 0.000 0.961 238 N CB 1.280 39.732 38.487 -0.059 0.000 1.121 238 N HN 0.398 nan 8.380 nan 0.000 0.476 239 I N 1.039 121.216 120.570 -0.655 0.000 3.102 239 I HA -0.201 3.973 4.170 0.006 0.000 0.278 239 I C 1.410 177.356 176.117 -0.284 0.000 1.316 239 I CA 0.814 61.620 61.300 -0.824 0.000 1.425 239 I CB -0.372 37.346 38.000 -0.470 0.000 1.073 239 I HN 0.447 nan 8.210 nan 0.000 0.503 240 T N 0.113 114.582 114.554 -0.141 0.000 2.978 240 T HA -0.062 4.292 4.350 0.006 0.000 0.262 240 T C 1.486 176.248 174.700 0.103 0.000 1.063 240 T CA 0.674 62.786 62.100 0.021 0.000 1.140 240 T CB -0.121 68.754 68.868 0.011 0.000 0.886 240 T HN 0.461 nan 8.240 nan 0.000 0.470 241 E N 1.393 121.636 120.200 0.072 0.000 2.492 241 E HA -0.094 4.260 4.350 0.006 0.000 0.204 241 E C 1.518 178.217 176.600 0.164 0.000 1.073 241 E CA 0.188 56.665 56.400 0.129 0.000 0.887 241 E CB -0.351 29.436 29.700 0.145 0.000 0.813 241 E HN 0.345 nan 8.360 nan 0.000 0.562 242 I N 0.890 121.562 120.570 0.169 0.000 2.087 242 I HA -0.245 3.929 4.170 0.006 0.000 0.240 242 I C 1.024 177.148 176.117 0.013 0.000 1.054 242 I CA 1.341 62.701 61.300 0.100 0.000 1.311 242 I CB -0.982 37.060 38.000 0.070 0.000 1.024 242 I HN 0.010 nan 8.210 nan 0.000 0.402 243 F N 0.948 120.924 119.950 0.044 0.000 2.410 243 F HA 0.162 4.692 4.527 0.006 0.000 0.348 243 F C 1.702 177.524 175.800 0.037 0.000 1.106 243 F CA -0.128 57.893 58.000 0.035 0.000 1.163 243 F CB 0.720 39.736 39.000 0.026 0.000 1.129 243 F HN -0.004 nan 8.300 nan 0.000 0.516 244 T N -3.308 111.354 114.554 0.181 0.000 3.018 244 T HA -0.020 4.333 4.350 0.006 0.000 0.246 244 T C 1.711 176.481 174.700 0.118 0.000 1.026 244 T CA 0.635 62.810 62.100 0.125 0.000 1.081 244 T CB -0.229 68.689 68.868 0.083 0.000 0.970 244 T HN 0.492 nan 8.240 nan 0.000 0.475 245 T N 2.038 116.673 114.554 0.135 0.000 2.708 245 T HA 0.084 4.438 4.350 0.006 0.000 0.266 245 T C 1.167 175.926 174.700 0.099 0.000 1.037 245 T CA 1.455 63.621 62.100 0.110 0.000 1.146 245 T CB -0.216 68.724 68.868 0.119 0.000 0.865 245 T HN 0.500 nan 8.240 nan 0.000 0.435 246 S N -1.080 114.695 115.700 0.125 0.000 2.823 246 S HA 0.561 5.035 4.470 0.006 0.000 0.316 246 S C -0.833 173.782 174.600 0.024 0.000 1.116 246 S CA -0.705 57.525 58.200 0.050 0.000 0.911 246 S CB 1.890 65.092 63.200 0.004 0.000 1.276 246 S HN 0.141 nan 8.310 nan 0.000 0.565 247 T N 1.242 115.770 114.554 -0.043 0.000 2.807 247 T HA 0.699 5.053 4.350 0.006 0.000 0.279 247 T C -1.389 173.221 174.700 -0.150 0.000 0.993 247 T CA -0.346 61.721 62.100 -0.055 0.000 0.970 247 T CB 1.052 69.902 68.868 -0.030 0.000 0.950 247 T HN 0.434 nan 8.240 nan 0.000 0.441 248 V N 3.563 123.371 119.914 -0.176 0.000 2.789 248 V HA 0.398 4.521 4.120 0.006 0.000 0.311 248 V C -0.147 175.887 176.094 -0.100 0.000 1.073 248 V CA -1.234 60.915 62.300 -0.251 0.000 0.921 248 V CB 2.227 33.672 31.823 -0.631 0.000 1.009 248 V HN 0.807 nan 8.190 nan 0.000 0.426 249 D N 2.295 122.664 120.400 -0.051 0.000 2.364 249 D HA 0.176 4.820 4.640 0.006 0.000 0.236 249 D C 1.208 177.563 176.300 0.090 0.000 1.221 249 D CA 0.671 54.706 54.000 0.060 0.000 0.891 249 D CB 0.955 41.830 40.800 0.125 0.000 1.190 249 D HN 0.720 nan 8.370 nan 0.000 0.449 250 K N 1.117 121.597 120.400 0.133 0.000 2.103 250 K HA -0.135 4.188 4.320 0.006 0.000 0.204 250 K C 1.986 178.609 176.600 0.039 0.000 1.052 250 K CA 1.220 57.522 56.287 0.024 0.000 0.945 250 K CB -1.162 31.288 32.500 -0.083 0.000 0.722 250 K HN 0.451 nan 8.250 nan 0.000 0.443 251 Y N 1.420 121.738 120.300 0.031 0.000 2.200 251 Y HA -0.087 4.467 4.550 0.006 0.000 0.290 251 Y C 2.337 178.301 175.900 0.108 0.000 1.137 251 Y CA 1.423 59.569 58.100 0.076 0.000 1.163 251 Y CB -0.462 38.027 38.460 0.049 0.000 0.988 251 Y HN 0.343 nan 8.280 nan 0.000 0.518 252 D N -0.099 120.434 120.400 0.221 0.000 2.117 252 D HA -0.133 4.510 4.640 0.006 0.000 0.198 252 D C 1.988 178.359 176.300 0.118 0.000 0.982 252 D CA 1.487 55.558 54.000 0.119 0.000 0.828 252 D CB -0.329 40.477 40.800 0.010 0.000 0.967 252 D HN 0.484 nan 8.370 nan 0.000 0.464 253 I N -1.783 118.861 120.570 0.124 0.000 2.928 253 I HA -0.057 4.117 4.170 0.006 0.000 0.266 253 I C 1.938 178.138 176.117 0.140 0.000 1.234 253 I CA 0.781 62.176 61.300 0.157 0.000 1.483 253 I CB -0.559 37.546 38.000 0.174 0.000 1.097 253 I HN -0.058 nan 8.210 nan 0.000 0.455 254 Y N 1.999 122.319 120.300 0.033 0.000 2.263 254 Y HA -0.127 4.426 4.550 0.006 0.000 0.292 254 Y C 1.985 177.927 175.900 0.071 0.000 1.130 254 Y CA 1.591 59.691 58.100 0.001 0.000 1.179 254 Y CB -0.328 38.072 38.460 -0.101 0.000 0.998 254 Y HN 0.208 nan 8.280 nan 0.000 0.532 255 D N 0.120 120.557 120.400 0.061 0.000 2.219 255 D HA -0.148 4.496 4.640 0.006 0.000 0.205 255 D C 2.217 178.530 176.300 0.022 0.000 0.970 255 D CA 1.096 55.122 54.000 0.043 0.000 0.851 255 D CB -0.043 40.834 40.800 0.129 0.000 0.943 255 D HN 0.413 nan 8.370 nan 0.000 0.488 256 L N 0.311 121.555 121.223 0.035 0.000 2.044 256 L HA -0.097 4.247 4.340 0.006 0.000 0.205 256 L C 2.597 179.456 176.870 -0.018 0.000 1.075 256 L CA 0.614 55.479 54.840 0.041 0.000 0.747 256 L CB -0.334 41.791 42.059 0.109 0.000 0.903 256 L HN 0.024 nan 8.230 nan 0.000 0.435 257 L N -1.200 119.988 121.223 -0.058 0.000 2.017 257 L HA -0.254 4.089 4.340 0.006 0.000 0.208 257 L C 2.589 179.383 176.870 -0.127 0.000 1.073 257 L CA 1.336 56.123 54.840 -0.088 0.000 0.745 257 L CB -0.665 41.344 42.059 -0.084 0.000 0.894 257 L HN 0.178 nan 8.230 nan 0.000 0.432 258 F N 0.827 120.520 119.950 -0.429 0.000 2.269 258 F HA -0.194 4.337 4.527 0.006 0.000 0.301 258 F C 2.155 177.832 175.800 -0.205 0.000 1.082 258 F CA 1.623 59.387 58.000 -0.393 0.000 1.360 258 F CB -0.163 38.477 39.000 -0.600 0.000 1.041 258 F HN -0.046 nan 8.300 nan 0.000 0.512 259 T N -0.874 113.606 114.554 -0.123 0.000 3.014 259 T HA 0.041 4.395 4.350 0.006 0.000 0.250 259 T C 0.232 174.858 174.700 -0.123 0.000 1.060 259 T CA 0.263 62.282 62.100 -0.136 0.000 1.040 259 T CB -0.052 68.799 68.868 -0.029 0.000 0.971 259 T HN 0.238 nan 8.240 nan 0.000 0.497 260 E N 0.853 120.990 120.200 -0.105 0.000 2.320 260 E HA -0.159 4.194 4.350 0.006 0.000 0.234 260 E C 0.467 177.034 176.600 -0.055 0.000 1.183 260 E CA 0.226 56.575 56.400 -0.084 0.000 0.713 260 E CB -1.640 27.999 29.700 -0.102 0.000 1.226 260 E HN 0.332 nan 8.360 nan 0.000 0.382 261 S N -0.433 115.248 115.700 -0.032 0.000 2.501 261 S HA 0.107 4.581 4.470 0.006 0.000 0.220 261 S C 0.991 175.586 174.600 -0.008 0.000 0.997 261 S CA -0.012 58.181 58.200 -0.010 0.000 0.919 261 S CB 0.287 63.497 63.200 0.016 0.000 0.778 261 S HN 0.283 nan 8.310 nan 0.000 0.523 262 I N 2.705 123.265 120.570 -0.017 0.000 2.452 262 I HA 0.134 4.308 4.170 0.006 0.000 0.287 262 I C 0.156 176.249 176.117 -0.040 0.000 1.079 262 I CA 0.340 61.621 61.300 -0.032 0.000 1.387 262 I CB 0.475 38.447 38.000 -0.045 0.000 1.404 262 I HN -0.043 nan 8.210 nan 0.000 0.522 263 K N 5.816 126.192 120.400 -0.040 0.000 2.385 263 K HA 0.779 5.102 4.320 0.006 0.000 0.248 263 K C -1.226 175.352 176.600 -0.037 0.000 0.955 263 K CA -0.816 55.450 56.287 -0.036 0.000 0.816 263 K CB 3.174 35.657 32.500 -0.028 0.000 1.250 263 K HN 0.443 nan 8.250 nan 0.000 0.434 264 V N -2.406 117.494 119.914 -0.022 0.000 2.888 264 V HA 0.899 5.023 4.120 0.006 0.000 0.309 264 V C -0.958 175.135 176.094 -0.001 0.000 1.114 264 V CA -0.874 61.418 62.300 -0.014 0.000 0.940 264 V CB 1.536 33.369 31.823 0.017 0.000 1.021 264 V HN 0.896 nan 8.190 nan 0.000 0.426 265 R N 2.501 122.997 120.500 -0.006 0.000 2.637 265 R HA 0.910 5.254 4.340 0.006 0.000 0.291 265 R C -0.332 175.981 176.300 0.020 0.000 0.963 265 R CA -0.161 55.942 56.100 0.005 0.000 0.901 265 R CB 1.498 31.796 30.300 -0.003 0.000 1.160 265 R HN 2.284 nan 8.270 nan 0.000 0.457 266 V N 3.362 123.293 119.914 0.028 0.000 2.583 266 V HA 0.425 4.548 4.120 0.006 0.000 0.287 266 V C 0.684 176.802 176.094 0.040 0.000 1.051 266 V CA 0.114 62.436 62.300 0.037 0.000 1.010 266 V CB 0.513 32.356 31.823 0.034 0.000 0.988 266 V HN 0.886 nan 8.190 nan 0.000 0.478 267 I N 3.240 123.847 120.570 0.060 0.000 2.900 267 I HA 0.372 4.546 4.170 0.006 0.000 0.251 267 I C 0.464 176.612 176.117 0.052 0.000 1.102 267 I CA 0.444 61.786 61.300 0.070 0.000 1.457 267 I CB 0.351 38.432 38.000 0.135 0.000 1.285 267 I HN 0.721 nan 8.210 nan 0.000 0.459 268 D N -0.959 119.474 120.400 0.056 0.000 2.661 268 D HA 0.490 5.133 4.640 0.006 0.000 0.228 268 D C -1.326 175.012 176.300 0.063 0.000 1.183 268 D CA -0.198 53.834 54.000 0.054 0.000 0.844 268 D CB 2.958 43.783 40.800 0.042 0.000 1.555 268 D HN -0.287 nan 8.370 nan 0.000 0.453 269 V N 1.933 121.912 119.914 0.108 0.000 2.604 269 V HA 0.430 4.554 4.120 0.006 0.000 0.305 269 V C -0.931 175.193 176.094 0.049 0.000 1.043 269 V CA -0.747 61.611 62.300 0.095 0.000 0.888 269 V CB 1.883 33.805 31.823 0.165 0.000 0.995 269 V HN 0.546 nan 8.190 nan 0.000 0.429 270 D N 3.582 123.961 120.400 -0.035 0.000 2.477 270 D HA 0.364 5.008 4.640 0.006 0.000 0.239 270 D C 0.866 177.028 176.300 -0.230 0.000 1.102 270 D CA -0.316 53.620 54.000 -0.106 0.000 0.901 270 D CB 1.380 42.139 40.800 -0.070 0.000 1.026 270 D HN 0.421 nan 8.370 nan 0.000 0.515 271 L N 2.559 123.571 121.223 -0.352 0.000 2.349 271 L HA -0.111 4.233 4.340 0.006 0.000 0.220 271 L C 1.737 178.207 176.870 -0.667 0.000 1.130 271 L CA 0.919 55.445 54.840 -0.523 0.000 0.791 271 L CB -0.281 41.453 42.059 -0.541 0.000 0.918 271 L HN 0.335 nan 8.230 nan 0.000 0.444 272 N N -0.683 117.765 118.700 -0.421 0.000 2.278 272 N HA -0.091 4.652 4.740 0.006 0.000 0.181 272 N C 0.960 176.338 175.510 -0.220 0.000 1.023 272 N CA 0.796 53.660 53.050 -0.310 0.000 0.862 272 N CB 0.217 38.608 38.487 -0.162 0.000 1.003 272 N HN 0.254 nan 8.380 nan 0.000 0.431 273 D N -0.077 120.247 120.400 -0.126 0.000 2.339 273 D HA 0.027 4.670 4.640 0.006 0.000 0.217 273 D C -0.549 175.849 176.300 0.164 0.000 1.050 273 D CA 0.084 54.110 54.000 0.043 0.000 0.856 273 D CB 0.199 41.012 40.800 0.022 0.000 0.922 273 D HN 0.225 nan 8.370 nan 0.000 0.518 274 Y N 0.779 121.075 120.300 -0.007 0.000 3.001 274 Y HA -0.285 4.269 4.550 0.006 0.000 0.187 274 Y C 0.203 176.113 175.900 0.016 0.000 1.462 274 Y CA 0.167 58.271 58.100 0.007 0.000 0.936 274 Y CB -2.167 36.314 38.460 0.035 0.000 1.337 274 Y HN -0.063 nan 8.280 nan 0.000 0.428 275 S N -0.409 115.332 115.700 0.068 0.000 2.547 275 S HA 0.905 5.379 4.470 0.006 0.000 0.281 275 S C -0.539 174.067 174.600 0.009 0.000 1.118 275 S CA -1.012 57.213 58.200 0.042 0.000 0.947 275 S CB 2.288 65.503 63.200 0.024 0.000 1.053 275 S HN 0.299 nan 8.310 nan 0.000 0.482 276 I N 1.956 122.520 120.570 -0.010 0.000 2.525 276 I HA 0.469 4.643 4.170 0.006 0.000 0.301 276 I C -0.301 175.801 176.117 -0.024 0.000 0.992 276 I CA -0.643 60.647 61.300 -0.016 0.000 1.162 276 I CB 2.361 40.338 38.000 -0.038 0.000 1.332 276 I HN 0.636 nan 8.210 nan 0.000 0.458 277 T N 6.372 120.931 114.554 0.009 0.000 2.833 277 T HA 0.549 4.903 4.350 0.006 0.000 0.297 277 T C -0.248 174.497 174.700 0.075 0.000 1.015 277 T CA -0.488 61.636 62.100 0.041 0.000 0.963 277 T CB 0.568 69.468 68.868 0.054 0.000 0.955 277 T HN 0.250 nan 8.240 nan 0.000 0.449 278 L N 2.653 123.916 121.223 0.067 0.000 2.344 278 L HA 0.595 4.939 4.340 0.006 0.000 0.272 278 L C 0.291 177.199 176.870 0.064 0.000 1.035 278 L CA -0.984 53.894 54.840 0.063 0.000 0.807 278 L CB 1.481 43.569 42.059 0.048 0.000 1.237 278 L HN 0.486 nan 8.230 nan 0.000 0.442 279 Q N 1.639 121.423 119.800 -0.026 0.000 2.357 279 Q HA 0.433 4.777 4.340 0.006 0.000 0.266 279 Q C -1.518 174.389 176.000 -0.156 0.000 1.021 279 Q CA -0.546 55.124 55.803 -0.223 0.000 0.784 279 Q CB 2.018 30.595 28.738 -0.268 0.000 1.243 279 Q HN 0.475 nan 8.270 nan 0.000 0.465 280 V N 4.710 124.525 119.914 -0.164 0.000 2.509 280 V HA 0.409 4.532 4.120 0.006 0.000 0.284 280 V C -0.053 175.952 176.094 -0.147 0.000 1.047 280 V CA -0.385 61.847 62.300 -0.114 0.000 0.952 280 V CB 1.284 33.054 31.823 -0.089 0.000 0.988 280 V HN 0.719 nan 8.190 nan 0.000 0.469 281 R N 5.398 125.830 120.500 -0.112 0.000 2.312 281 R HA 0.522 4.866 4.340 0.006 0.000 0.310 281 R C -1.344 174.899 176.300 -0.095 0.000 1.064 281 R CA -0.562 55.478 56.100 -0.100 0.000 0.983 281 R CB 0.904 31.163 30.300 -0.067 0.000 1.139 281 R HN 0.563 nan 8.270 nan 0.000 0.536 282 L N 5.089 126.224 121.223 -0.146 0.000 2.281 282 L HA 0.384 4.728 4.340 0.006 0.000 0.285 282 L C -1.878 175.010 176.870 0.030 0.000 1.074 282 L CA -1.914 52.806 54.840 -0.200 0.000 0.817 282 L CB 0.762 42.418 42.059 -0.672 0.000 1.168 282 L HN 0.246 nan 8.230 nan 0.000 0.434 283 P HA 0.314 nan 4.420 nan 0.000 0.284 283 P C -1.112 176.368 177.300 0.301 0.000 1.258 283 P CA -0.547 62.658 63.100 0.175 0.000 0.824 283 P CB 1.701 33.463 31.700 0.103 0.000 1.038 284 L N 2.787 124.124 121.223 0.190 0.000 2.294 284 L HA 0.381 4.725 4.340 0.006 0.000 0.283 284 L C 0.383 177.276 176.870 0.037 0.000 1.015 284 L CA -0.629 54.267 54.840 0.092 0.000 0.831 284 L CB 0.883 42.984 42.059 0.069 0.000 1.217 284 L HN 0.177 nan 8.230 nan 0.000 0.420 285 L N 3.050 124.281 121.223 0.013 0.000 2.367 285 L HA 0.300 4.643 4.340 0.006 0.000 0.275 285 L C 0.212 177.079 176.870 -0.005 0.000 1.129 285 L CA -0.086 54.763 54.840 0.014 0.000 0.839 285 L CB 0.598 42.671 42.059 0.024 0.000 1.133 285 L HN 0.541 nan 8.230 nan 0.000 0.453 286 T N 2.404 116.960 114.554 0.002 0.000 2.781 286 T HA 0.360 4.713 4.350 0.006 0.000 0.305 286 T C 0.521 175.217 174.700 -0.006 0.000 1.001 286 T CA -0.561 61.536 62.100 -0.006 0.000 0.950 286 T CB 0.763 69.629 68.868 -0.003 0.000 0.955 286 T HN 0.698 nan 8.240 nan 0.000 0.471 287 R N 3.503 123.995 120.500 -0.014 0.000 2.401 287 R HA 0.411 4.755 4.340 0.006 0.000 0.299 287 R C -0.049 176.240 176.300 -0.018 0.000 1.064 287 R CA -0.232 55.859 56.100 -0.015 0.000 1.000 287 R CB -0.528 29.757 30.300 -0.025 0.000 0.973 287 R HN 0.800 nan 8.270 nan 0.000 0.438 288 L N 4.447 125.661 121.223 -0.016 0.000 2.342 288 L HA 0.245 4.589 4.340 0.006 0.000 0.285 288 L C 0.121 176.976 176.870 -0.024 0.000 1.095 288 L CA -0.446 54.382 54.840 -0.020 0.000 0.843 288 L CB 0.654 42.701 42.059 -0.021 0.000 1.201 288 L HN 0.651 nan 8.230 nan 0.000 0.445 289 L N 5.091 126.300 121.223 -0.024 0.000 2.601 289 L HA -0.091 4.253 4.340 0.006 0.000 0.277 289 L C 0.730 177.588 176.870 -0.020 0.000 1.219 289 L CA -0.009 54.817 54.840 -0.023 0.000 0.915 289 L CB -0.549 41.498 42.059 -0.021 0.000 1.160 289 L HN 0.687 nan 8.230 nan 0.000 0.494 290 N N 0.911 119.599 118.700 -0.021 0.000 2.688 290 N HA -0.167 4.576 4.740 0.006 0.000 0.258 290 N C -0.838 174.665 175.510 -0.011 0.000 1.016 290 N CA 1.152 54.195 53.050 -0.013 0.000 0.747 290 N CB -0.756 37.731 38.487 -0.000 0.000 0.895 290 N HN 0.743 nan 8.380 nan 0.000 0.543 291 T N 0.752 115.290 114.554 -0.028 0.000 2.928 291 T HA 0.412 4.766 4.350 0.006 0.000 0.296 291 T C -0.651 174.007 174.700 -0.069 0.000 1.000 291 T CA -0.730 61.348 62.100 -0.036 0.000 0.989 291 T CB 1.949 70.793 68.868 -0.039 0.000 1.005 291 T HN -0.026 nan 8.240 nan 0.000 0.442 292 Q N 2.096 121.839 119.800 -0.096 0.000 2.433 292 Q HA 0.660 5.004 4.340 0.006 0.000 0.279 292 Q C -0.886 174.940 176.000 -0.290 0.000 1.105 292 Q CA -0.744 54.926 55.803 -0.222 0.000 0.815 292 Q CB 3.059 31.613 28.738 -0.306 0.000 1.403 292 Q HN 0.630 nan 8.270 nan 0.000 0.435 293 I N 1.682 121.995 120.570 -0.428 0.000 2.569 293 I HA 0.389 4.563 4.170 0.006 0.000 0.290 293 I C -1.366 174.524 176.117 -0.378 0.000 1.088 293 I CA -0.827 60.262 61.300 -0.352 0.000 1.047 293 I CB 1.578 39.311 38.000 -0.446 0.000 1.237 293 I HN 0.461 nan 8.210 nan 0.000 0.421 294 Y N 3.174 123.475 120.300 0.002 0.000 2.524 294 Y HA 0.782 5.336 4.550 0.006 0.000 0.344 294 Y C 0.546 176.532 175.900 0.144 0.000 1.012 294 Y CA -0.936 57.205 58.100 0.067 0.000 1.068 294 Y CB 0.913 39.387 38.460 0.024 0.000 1.249 294 Y HN 0.582 nan 8.280 nan 0.000 0.468 295 R N 0.771 121.468 120.500 0.328 0.000 2.404 295 R HA 0.827 5.171 4.340 0.006 0.000 0.291 295 R C -1.005 175.346 176.300 0.085 0.000 1.025 295 R CA -0.372 55.848 56.100 0.201 0.000 0.991 295 R CB 0.612 31.035 30.300 0.205 0.000 1.053 295 R HN 1.108 nan 8.270 nan 0.000 0.479 296 V N 0.251 120.152 119.914 -0.021 0.000 2.525 296 V HA 0.620 4.744 4.120 0.006 0.000 0.299 296 V C -1.441 174.632 176.094 -0.036 0.000 1.034 296 V CA -1.101 61.185 62.300 -0.023 0.000 0.863 296 V CB 2.135 33.937 31.823 -0.035 0.000 0.999 296 V HN 0.875 nan 8.190 nan 0.000 0.423 297 D N 4.018 124.409 120.400 -0.015 0.000 2.252 297 D HA 0.695 5.338 4.640 0.006 0.000 0.245 297 D C -0.322 175.983 176.300 0.007 0.000 1.009 297 D CA -0.190 53.812 54.000 0.004 0.000 0.870 297 D CB 2.205 43.014 40.800 0.016 0.000 1.251 297 D HN 0.883 nan 8.370 nan 0.000 0.460 298 S N 0.753 116.484 115.700 0.053 0.000 2.532 298 S HA 0.653 5.127 4.470 0.006 0.000 0.299 298 S C -0.403 174.355 174.600 0.263 0.000 1.105 298 S CA -0.868 57.369 58.200 0.062 0.000 1.018 298 S CB 1.546 64.670 63.200 -0.127 0.000 1.021 298 S HN 0.273 nan 8.310 nan 0.000 0.483 299 I N 1.963 122.674 120.570 0.234 0.000 3.217 299 I HA 0.563 4.736 4.170 0.006 0.000 0.308 299 I C 0.971 177.359 176.117 0.452 0.000 1.091 299 I CA -0.851 60.620 61.300 0.286 0.000 1.013 299 I CB 1.922 40.014 38.000 0.154 0.000 1.250 299 I HN 0.958 nan 8.210 nan 0.000 0.496 300 S N 1.773 117.694 115.700 0.369 0.000 2.652 300 S HA 0.666 5.140 4.470 0.006 0.000 0.270 300 S C -0.887 173.949 174.600 0.393 0.000 1.243 300 S CA -0.217 58.208 58.200 0.375 0.000 0.999 300 S CB 1.206 64.513 63.200 0.177 0.000 0.973 300 S HN 0.537 nan 8.310 nan 0.000 0.544 301 Y N -1.456 118.964 120.300 0.200 0.000 2.609 301 Y HA 0.639 5.192 4.550 0.006 0.000 0.336 301 Y C -1.241 174.779 175.900 0.200 0.000 1.129 301 Y CA -1.306 56.897 58.100 0.171 0.000 1.040 301 Y CB 1.004 39.559 38.460 0.157 0.000 1.310 301 Y HN 0.574 nan 8.280 nan 0.000 0.460 302 N N 2.641 121.477 118.700 0.227 0.000 2.372 302 N HA 0.504 5.248 4.740 0.006 0.000 0.291 302 N C -1.599 174.045 175.510 0.225 0.000 1.024 302 N CA -0.390 52.742 53.050 0.137 0.000 0.873 302 N CB 2.149 40.683 38.487 0.080 0.000 1.206 302 N HN 0.574 nan 8.380 nan 0.000 0.486 303 I N 2.587 123.299 120.570 0.237 0.000 2.560 303 I HA 0.143 4.317 4.170 0.006 0.000 0.278 303 I C -0.048 176.184 176.117 0.192 0.000 1.089 303 I CA -0.085 61.353 61.300 0.231 0.000 1.086 303 I CB 0.870 39.046 38.000 0.293 0.000 1.202 303 I HN 0.605 nan 8.210 nan 0.000 0.471 304 Q N 4.306 124.175 119.800 0.115 0.000 2.479 304 Q HA -0.198 4.146 4.340 0.006 0.000 0.282 304 Q C 0.342 176.383 176.000 0.067 0.000 1.279 304 Q CA 0.488 56.343 55.803 0.086 0.000 0.815 304 Q CB -0.868 27.929 28.738 0.098 0.000 1.204 304 Q HN 0.790 nan 8.270 nan 0.000 0.444 305 N N -1.822 116.905 118.700 0.045 0.000 2.936 305 N HA -0.181 4.563 4.740 0.006 0.000 0.236 305 N C -0.454 175.033 175.510 -0.039 0.000 0.930 305 N CA 1.555 54.608 53.050 0.006 0.000 0.966 305 N CB -0.410 38.077 38.487 0.000 0.000 1.090 305 N HN 0.436 nan 8.380 nan 0.000 0.592 306 R N 1.135 121.614 120.500 -0.035 0.000 2.532 306 R HA 0.351 4.694 4.340 0.006 0.000 0.295 306 R C 0.019 176.118 176.300 -0.335 0.000 0.968 306 R CA -0.431 55.535 56.100 -0.224 0.000 0.916 306 R CB 1.753 31.917 30.300 -0.228 0.000 1.124 306 R HN 0.169 nan 8.270 nan 0.000 0.463 307 E N 2.876 122.765 120.200 -0.518 0.000 2.133 307 E HA 0.225 4.578 4.350 0.006 0.000 0.274 307 E C -1.300 174.935 176.600 -0.608 0.000 0.930 307 E CA -0.577 55.575 56.400 -0.414 0.000 0.770 307 E CB 0.810 30.377 29.700 -0.221 0.000 1.104 307 E HN 0.321 nan 8.360 nan 0.000 0.403 308 W N 3.498 124.512 121.300 -0.476 0.000 2.762 308 W HA 0.515 5.179 4.660 0.006 0.000 0.355 308 W C -1.007 175.383 176.519 -0.215 0.000 1.124 308 W CA -0.812 56.271 57.345 -0.435 0.000 1.141 308 W CB 0.941 30.014 29.460 -0.646 0.000 1.432 308 W HN 0.433 nan 8.180 nan 0.000 0.586 309 Y N 1.294 121.717 120.300 0.204 0.000 2.482 309 Y HA 0.624 5.178 4.550 0.006 0.000 0.334 309 Y C -1.488 174.563 175.900 0.252 0.000 1.091 309 Y CA -1.614 56.634 58.100 0.246 0.000 1.027 309 Y CB 1.177 39.715 38.460 0.130 0.000 1.306 309 Y HN 0.359 nan 8.280 nan 0.000 0.446 310 I N 7.755 128.000 120.570 -0.543 0.000 2.382 310 I HA 0.409 4.582 4.170 0.006 0.000 0.286 310 I C -2.617 173.046 176.117 -0.758 0.000 1.002 310 I CA -2.167 58.859 61.300 -0.456 0.000 1.135 310 I CB 1.816 39.702 38.000 -0.189 0.000 1.288 310 I HN 0.450 nan 8.210 nan 0.000 0.448 311 P HA 0.387 nan 4.420 nan 0.000 0.281 311 P C -1.024 176.218 177.300 -0.097 0.000 1.286 311 P CA 0.043 63.038 63.100 -0.174 0.000 0.772 311 P CB 0.588 32.323 31.700 0.059 0.000 0.862 312 L N 5.139 126.317 121.223 -0.074 0.000 2.393 312 L HA 0.577 4.921 4.340 0.006 0.000 0.260 312 L C -2.084 174.792 176.870 0.010 0.000 1.002 312 L CA -2.584 52.236 54.840 -0.034 0.000 0.818 312 L CB 1.738 43.755 42.059 -0.069 0.000 1.369 312 L HN 0.151 nan 8.230 nan 0.000 0.412 313 P HA 0.065 nan 4.420 nan 0.000 0.270 313 P C 0.309 177.618 177.300 0.015 0.000 1.216 313 P CA -0.056 63.097 63.100 0.088 0.000 0.788 313 P CB 0.569 32.385 31.700 0.193 0.000 0.883 314 S N -1.086 114.601 115.700 -0.023 0.000 2.387 314 S HA -0.043 4.431 4.470 0.006 0.000 0.226 314 S C 0.641 174.990 174.600 -0.418 0.000 1.026 314 S CA 1.043 59.102 58.200 -0.235 0.000 0.972 314 S CB -0.361 62.652 63.200 -0.312 0.000 0.814 314 S HN 0.519 nan 8.310 nan 0.000 0.477 315 H N -0.829 118.290 119.070 0.081 0.000 2.690 315 H HA 0.566 5.125 4.556 0.006 0.000 0.368 315 H C -0.729 174.611 175.328 0.019 0.000 1.150 315 H CA -0.642 55.433 56.048 0.045 0.000 1.174 315 H CB 1.367 31.128 29.762 -0.003 0.000 1.684 315 H HN 0.096 nan 8.280 nan 0.000 0.538 316 I N 1.955 122.615 120.570 0.150 0.000 2.740 316 I HA 0.343 4.517 4.170 0.006 0.000 0.303 316 I C -0.325 175.840 176.117 0.079 0.000 1.044 316 I CA -0.764 60.572 61.300 0.059 0.000 1.064 316 I CB 2.654 40.679 38.000 0.043 0.000 1.249 316 I HN 0.284 nan 8.210 nan 0.000 0.433 317 M N 2.729 122.327 119.600 -0.003 0.000 2.535 317 M HA 0.451 4.935 4.480 0.006 0.000 0.314 317 M C -1.231 175.099 176.300 0.050 0.000 1.153 317 M CA -0.164 55.135 55.300 -0.002 0.000 0.924 317 M CB 2.219 34.766 32.600 -0.087 0.000 1.710 317 M HN 0.433 nan 8.290 nan 0.000 0.451 318 T N 3.894 118.494 114.554 0.076 0.000 2.912 318 T HA 0.352 4.705 4.350 0.006 0.000 0.326 318 T C -1.091 173.640 174.700 0.052 0.000 1.080 318 T CA -0.487 61.672 62.100 0.098 0.000 1.000 318 T CB 0.410 69.392 68.868 0.190 0.000 1.008 318 T HN 0.558 nan 8.240 nan 0.000 0.473 319 K N 3.124 123.565 120.400 0.068 0.000 2.473 319 K HA 0.532 4.855 4.320 0.006 0.000 0.246 319 K C 1.077 177.753 176.600 0.126 0.000 1.011 319 K CA 0.003 56.324 56.287 0.056 0.000 0.984 319 K CB 0.494 33.000 32.500 0.009 0.000 1.250 319 K HN 0.811 nan 8.250 nan 0.000 0.454 320 G N 2.828 111.684 108.800 0.093 0.000 2.601 320 G HA2 -0.407 3.556 3.960 0.006 0.000 0.306 320 G HA3 -0.407 3.556 3.960 0.006 0.000 0.306 320 G C 0.480 175.451 174.900 0.117 0.000 1.172 320 G CA 0.300 45.470 45.100 0.117 0.000 0.966 320 G HN 0.694 nan 8.290 nan 0.000 0.542 321 A N -0.613 122.309 122.820 0.170 0.000 2.538 321 A HA 0.760 5.084 4.320 0.006 0.000 0.269 321 A C 0.274 177.776 177.584 -0.136 0.000 1.231 321 A CA 0.197 52.225 52.037 -0.016 0.000 0.948 321 A CB 0.241 19.170 19.000 -0.119 0.000 1.110 321 A HN 0.541 nan 8.150 nan 0.000 0.529 322 F N -0.524 119.410 119.950 -0.027 0.000 2.461 322 F HA 0.765 5.295 4.527 0.006 0.000 0.332 322 F C -0.056 175.719 175.800 -0.043 0.000 1.073 322 F CA -1.255 56.723 58.000 -0.036 0.000 1.017 322 F CB 1.525 40.503 39.000 -0.036 0.000 1.301 322 F HN 0.136 nan 8.300 nan 0.000 0.492 323 L N -0.567 120.743 121.223 0.146 0.000 2.710 323 L HA 1.043 5.387 4.340 0.006 0.000 0.260 323 L C -0.805 176.050 176.870 -0.025 0.000 0.993 323 L CA -0.416 54.445 54.840 0.035 0.000 0.877 323 L CB 1.867 43.920 42.059 -0.009 0.000 1.461 323 L HN 0.815 nan 8.230 nan 0.000 0.413 324 G N -0.670 108.065 108.800 -0.109 0.000 2.428 324 G HA2 0.605 4.568 3.960 0.006 0.000 0.305 324 G HA3 0.605 4.568 3.960 0.006 0.000 0.305 324 G C -1.070 173.592 174.900 -0.396 0.000 1.260 324 G CA -0.220 44.735 45.100 -0.241 0.000 0.853 324 G HN 1.093 nan 8.290 nan 0.000 0.480 325 G N -1.039 107.224 108.800 -0.895 0.000 2.451 325 G HA2 0.724 4.687 3.960 0.006 0.000 0.303 325 G HA3 0.724 4.687 3.960 0.006 0.000 0.303 325 G C -0.258 174.130 174.900 -0.854 0.000 1.166 325 G CA 0.489 44.941 45.100 -1.079 0.000 0.884 325 G HN 1.581 nan 8.290 nan 0.000 0.514 326 A N 0.765 123.520 122.820 -0.109 0.000 2.291 326 A HA 0.531 4.854 4.320 0.006 0.000 0.311 326 A C -0.683 177.114 177.584 0.355 0.000 1.224 326 A CA -0.564 51.532 52.037 0.097 0.000 0.821 326 A CB 1.309 20.274 19.000 -0.059 0.000 1.172 326 A HN 0.539 nan 8.150 nan 0.000 0.494 327 D N 3.238 123.872 120.400 0.390 0.000 2.522 327 D HA 0.250 4.893 4.640 0.006 0.000 0.218 327 D C 0.778 177.132 176.300 0.091 0.000 1.149 327 D CA -0.110 54.018 54.000 0.213 0.000 0.981 327 D CB 0.462 41.304 40.800 0.071 0.000 1.041 327 D HN 0.118 nan 8.370 nan 0.000 0.518 328 V N 3.048 122.989 119.914 0.045 0.000 3.241 328 V HA -0.163 3.960 4.120 0.006 0.000 0.269 328 V C 2.704 178.824 176.094 0.044 0.000 1.151 328 V CA 1.606 63.888 62.300 -0.030 0.000 1.158 328 V CB -1.356 30.333 31.823 -0.224 0.000 0.764 328 V HN 0.685 nan 8.190 nan 0.000 0.508 329 K N 2.059 122.497 120.400 0.064 0.000 1.984 329 K HA -0.332 3.992 4.320 0.006 0.000 0.232 329 K C 1.533 178.160 176.600 0.044 0.000 1.016 329 K CA 2.438 58.758 56.287 0.054 0.000 1.010 329 K CB -1.443 31.076 32.500 0.032 0.000 0.739 329 K HN 0.871 nan 8.250 nan 0.000 0.450 330 E N -0.445 119.775 120.200 0.032 0.000 2.322 330 E HA 0.302 4.656 4.350 0.006 0.000 0.195 330 E C 0.511 177.132 176.600 0.035 0.000 1.198 330 E CA -0.229 56.187 56.400 0.027 0.000 1.132 330 E CB -0.871 28.840 29.700 0.019 0.000 1.213 330 E HN 0.474 nan 8.360 nan 0.000 0.450 331 c N 0.353 118.984 118.600 0.051 0.000 2.967 331 c HA 0.699 5.273 4.570 0.006 0.000 0.372 331 c C -1.084 173.051 174.090 0.074 0.000 1.455 331 c CA -0.683 55.688 56.329 0.070 0.000 1.638 331 c CB 0.986 43.553 42.510 0.095 0.000 2.096 331 c HN 0.526 nan 8.230 nan 0.000 0.466 332 I N 1.992 122.611 120.570 0.082 0.000 2.548 332 I HA 0.294 4.467 4.170 0.006 0.000 0.287 332 I C -0.618 175.477 176.117 -0.037 0.000 1.103 332 I CA -0.074 61.241 61.300 0.025 0.000 1.049 332 I CB 1.574 39.575 38.000 0.001 0.000 1.232 332 I HN 0.672 nan 8.210 nan 0.000 0.429 333 E N 5.641 125.746 120.200 -0.158 0.000 2.217 333 E HA 0.509 4.863 4.350 0.006 0.000 0.279 333 E C -0.279 176.234 176.600 -0.145 0.000 1.068 333 E CA -0.119 55.998 56.400 -0.473 0.000 0.882 333 E CB 0.947 30.312 29.700 -0.559 0.000 1.039 333 E HN 0.716 nan 8.360 nan 0.000 0.418 334 A N 4.357 127.123 122.820 -0.090 0.000 3.179 334 A HA 0.297 4.621 4.320 0.006 0.000 0.213 334 A C 0.290 177.963 177.584 0.148 0.000 1.752 334 A CA -0.470 51.691 52.037 0.207 0.000 0.857 334 A CB -0.152 18.938 19.000 0.149 0.000 1.798 334 A HN 0.801 nan 8.150 nan 0.000 0.606 335 F N 0.544 120.412 119.950 -0.137 0.000 2.085 335 F HA -0.016 4.514 4.527 0.006 0.000 0.284 335 F C 2.799 178.546 175.800 -0.088 0.000 1.127 335 F CA 2.444 60.301 58.000 -0.238 0.000 1.164 335 F CB -0.674 38.175 39.000 -0.251 0.000 1.035 335 F HN 0.424 nan 8.300 nan 0.000 0.481 336 S N -0.285 115.357 115.700 -0.098 0.000 2.428 336 S HA 0.076 4.550 4.470 0.006 0.000 0.230 336 S C 0.598 175.137 174.600 -0.103 0.000 1.014 336 S CA 0.503 58.592 58.200 -0.185 0.000 0.957 336 S CB -0.944 62.293 63.200 0.062 0.000 0.784 336 S HN 0.588 nan 8.310 nan 0.000 0.499 337 S N -1.447 114.235 115.700 -0.032 0.000 2.661 337 S HA 0.647 5.120 4.470 0.006 0.000 0.268 337 S C -1.588 173.022 174.600 0.018 0.000 1.162 337 S CA -1.088 57.132 58.200 0.034 0.000 0.817 337 S CB 0.271 63.506 63.200 0.059 0.000 1.141 337 S HN 0.177 nan 8.310 nan 0.000 0.477 338 Y N 0.232 120.518 120.300 -0.024 0.000 2.335 338 Y HA 0.676 5.230 4.550 0.006 0.000 0.323 338 Y C 0.121 176.020 175.900 -0.002 0.000 1.224 338 Y CA -1.040 57.051 58.100 -0.015 0.000 1.241 338 Y CB 0.910 39.336 38.460 -0.057 0.000 1.235 338 Y HN 0.519 nan 8.280 nan 0.000 0.492 339 I N 3.011 123.664 120.570 0.140 0.000 2.411 339 I HA 0.357 4.530 4.170 0.006 0.000 0.284 339 I C -1.170 174.996 176.117 0.082 0.000 1.012 339 I CA -0.277 61.078 61.300 0.091 0.000 1.119 339 I CB 0.668 38.707 38.000 0.064 0.000 1.261 339 I HN 0.496 nan 8.210 nan 0.000 0.448 340 c N 6.663 125.303 118.600 0.067 0.000 2.667 340 c HA 0.454 5.028 4.570 0.006 0.000 0.323 340 c C -0.995 173.115 174.090 0.034 0.000 1.214 340 c CA -1.068 55.291 56.329 0.049 0.000 1.721 340 c CB 2.208 44.742 42.510 0.041 0.000 2.275 340 c HN 0.534 nan 8.230 nan 0.000 0.491 341 P HA -0.037 nan 4.420 nan 0.000 0.220 341 P C 0.331 177.641 177.300 0.016 0.000 1.152 341 P CA 1.344 64.457 63.100 0.020 0.000 0.812 341 P CB 0.312 32.022 31.700 0.017 0.000 0.792 342 S N -1.395 114.314 115.700 0.016 0.000 2.732 342 S HA 0.413 4.887 4.470 0.006 0.000 0.293 342 S C -1.079 173.526 174.600 0.009 0.000 1.159 342 S CA -0.785 57.422 58.200 0.011 0.000 0.847 342 S CB 0.843 64.049 63.200 0.011 0.000 1.169 342 S HN -0.186 nan 8.310 nan 0.000 0.501 343 D N 1.720 122.123 120.400 0.004 0.000 2.343 343 D HA 0.396 5.039 4.640 0.006 0.000 0.255 343 D C -0.855 175.452 176.300 0.012 0.000 1.187 343 D CA -1.904 52.095 54.000 -0.002 0.000 0.875 343 D CB 1.075 41.868 40.800 -0.012 0.000 1.136 343 D HN 0.306 nan 8.370 nan 0.000 0.469 344 P HA 0.042 nan 4.420 nan 0.000 0.221 344 P C 0.697 178.059 177.300 0.104 0.000 1.150 344 P CA -0.007 63.115 63.100 0.038 0.000 0.800 344 P CB -0.016 31.674 31.700 -0.017 0.000 0.787 345 G N 0.897 109.719 108.800 0.036 0.000 2.474 345 G HA2 0.270 4.234 3.960 0.006 0.000 0.233 345 G HA3 0.270 4.234 3.960 0.006 0.000 0.233 345 G C -0.364 174.607 174.900 0.118 0.000 1.278 345 G CA -0.132 44.970 45.100 0.003 0.000 0.861 345 G HN 0.304 nan 8.290 nan 0.000 0.567 346 F N -0.581 119.365 119.950 -0.006 0.000 2.664 346 F HA 0.705 5.236 4.527 0.006 0.000 0.317 346 F C -0.715 175.089 175.800 0.007 0.000 1.108 346 F CA -1.737 56.262 58.000 -0.001 0.000 0.957 346 F CB 1.268 40.270 39.000 0.003 0.000 1.365 346 F HN 0.395 nan 8.300 nan 0.000 0.475 347 V N 3.039 123.046 119.914 0.155 0.000 2.394 347 V HA 0.406 4.530 4.120 0.006 0.000 0.282 347 V C 0.347 176.513 176.094 0.119 0.000 1.031 347 V CA -0.762 61.563 62.300 0.041 0.000 0.881 347 V CB 0.793 32.653 31.823 0.061 0.000 0.982 347 V HN 0.728 nan 8.190 nan 0.000 0.451 348 L N 3.596 124.821 121.223 0.003 0.000 2.505 348 L HA 0.368 4.711 4.340 0.006 0.000 0.226 348 L C 0.641 177.548 176.870 0.062 0.000 1.211 348 L CA -0.514 54.365 54.840 0.064 0.000 0.828 348 L CB 0.359 42.412 42.059 -0.011 0.000 1.331 348 L HN 0.886 nan 8.230 nan 0.000 0.513 349 N N -2.082 116.651 118.700 0.054 0.000 2.482 349 N HA 0.229 4.973 4.740 0.006 0.000 0.279 349 N C 0.795 176.316 175.510 0.017 0.000 1.182 349 N CA 0.078 53.151 53.050 0.039 0.000 0.969 349 N CB 0.041 38.551 38.487 0.039 0.000 1.201 349 N HN 0.600 nan 8.380 nan 0.000 0.523 350 H N -1.190 117.888 119.070 0.013 0.000 2.267 350 H HA -0.171 4.389 4.556 0.006 0.000 0.291 350 H C 2.127 177.449 175.328 -0.010 0.000 1.094 350 H CA 3.587 59.636 56.048 0.001 0.000 1.227 350 H CB -1.544 28.218 29.762 0.001 0.000 1.351 350 H HN 0.875 nan 8.280 nan 0.000 0.483 351 E N 1.007 121.203 120.200 -0.007 0.000 2.021 351 E HA -0.197 4.156 4.350 0.006 0.000 0.200 351 E C 2.437 179.022 176.600 -0.024 0.000 1.015 351 E CA 1.774 58.164 56.400 -0.016 0.000 0.824 351 E CB -0.786 28.908 29.700 -0.010 0.000 0.762 351 E HN 0.814 nan 8.360 nan 0.000 0.454 352 M N -0.256 119.335 119.600 -0.016 0.000 2.108 352 M HA -0.218 4.266 4.480 0.006 0.000 0.257 352 M C 2.563 178.840 176.300 -0.039 0.000 1.071 352 M CA 2.372 57.658 55.300 -0.024 0.000 1.093 352 M CB -0.405 32.192 32.600 -0.004 0.000 1.345 352 M HN 0.611 nan 8.290 nan 0.000 0.403 353 E N 0.331 120.511 120.200 -0.033 0.000 2.017 353 E HA -0.217 4.136 4.350 0.006 0.000 0.193 353 E C 2.150 178.717 176.600 -0.055 0.000 0.997 353 E CA 1.869 58.242 56.400 -0.044 0.000 0.804 353 E CB -0.103 29.579 29.700 -0.030 0.000 0.757 353 E HN 0.546 nan 8.360 nan 0.000 0.448 354 S N 1.020 116.691 115.700 -0.049 0.000 2.372 354 S HA -0.277 4.197 4.470 0.006 0.000 0.227 354 S C 2.364 176.924 174.600 -0.067 0.000 1.044 354 S CA 1.801 59.967 58.200 -0.057 0.000 1.050 354 S CB -1.414 61.757 63.200 -0.048 0.000 0.901 354 S HN 0.549 nan 8.310 nan 0.000 0.447 355 c N 0.869 119.430 118.600 -0.066 0.000 2.393 355 c HA -0.078 4.496 4.570 0.006 0.000 0.276 355 c C 2.558 176.592 174.090 -0.094 0.000 1.215 355 c CA 1.297 57.578 56.329 -0.080 0.000 1.743 355 c CB -1.499 40.964 42.510 -0.077 0.000 2.044 355 c HN 0.686 nan 8.230 nan 0.000 0.464 356 L N 1.761 122.928 121.223 -0.093 0.000 2.131 356 L HA -0.088 4.256 4.340 0.006 0.000 0.210 356 L C 2.914 179.716 176.870 -0.114 0.000 1.092 356 L CA 1.902 56.676 54.840 -0.110 0.000 0.759 356 L CB -0.603 41.393 42.059 -0.106 0.000 0.903 356 L HN 0.658 nan 8.230 nan 0.000 0.435 357 S N -1.093 114.548 115.700 -0.098 0.000 2.406 357 S HA 0.024 4.498 4.470 0.006 0.000 0.228 357 S C 1.565 176.109 174.600 -0.094 0.000 1.020 357 S CA 1.018 59.160 58.200 -0.096 0.000 0.965 357 S CB 0.361 63.508 63.200 -0.089 0.000 0.798 357 S HN 0.509 nan 8.310 nan 0.000 0.488 358 G N 0.999 109.745 108.800 -0.090 0.000 3.617 358 G HA2 -0.101 3.862 3.960 0.006 0.000 0.217 358 G HA3 -0.101 3.862 3.960 0.006 0.000 0.217 358 G C 0.072 174.926 174.900 -0.077 0.000 0.967 358 G CA -0.165 44.885 45.100 -0.084 0.000 0.878 358 G HN 0.371 nan 8.290 nan 0.000 0.439 359 N N 2.119 120.775 118.700 -0.072 0.000 2.950 359 N HA 0.136 4.880 4.740 0.006 0.000 0.313 359 N C 1.795 177.260 175.510 -0.074 0.000 1.213 359 N CA 0.071 53.081 53.050 -0.066 0.000 1.184 359 N CB -0.537 37.914 38.487 -0.059 0.000 1.454 359 N HN 0.493 nan 8.380 nan 0.000 0.532 360 I N 0.036 120.558 120.570 -0.081 0.000 2.290 360 I HA -0.354 3.819 4.170 0.006 0.000 0.253 360 I C 1.633 177.691 176.117 -0.098 0.000 1.112 360 I CA 1.196 62.439 61.300 -0.095 0.000 1.377 360 I CB -0.298 37.645 38.000 -0.095 0.000 1.060 360 I HN 0.396 nan 8.210 nan 0.000 0.428 361 S N -0.221 115.427 115.700 -0.086 0.000 2.786 361 S HA 0.012 4.485 4.470 0.006 0.000 0.223 361 S C 1.335 175.885 174.600 -0.083 0.000 0.956 361 S CA 0.137 58.282 58.200 -0.091 0.000 0.961 361 S CB 0.119 63.276 63.200 -0.073 0.000 0.784 361 S HN 0.438 nan 8.310 nan 0.000 0.519 362 Q N -0.146 119.606 119.800 -0.079 0.000 2.245 362 Q HA 0.269 4.613 4.340 0.006 0.000 0.236 362 Q C 0.181 176.142 176.000 -0.065 0.000 0.842 362 Q CA -0.053 55.712 55.803 -0.064 0.000 0.945 362 Q CB 0.261 28.966 28.738 -0.055 0.000 1.122 362 Q HN 0.585 nan 8.270 nan 0.000 0.506 363 c N 5.285 123.837 118.600 -0.080 0.000 2.523 363 c HA 0.015 4.589 4.570 0.006 0.000 0.406 363 c C -1.397 172.660 174.090 -0.056 0.000 1.449 363 c CA -0.683 55.602 56.329 -0.074 0.000 1.588 363 c CB -0.384 42.072 42.510 -0.090 0.000 2.514 363 c HN 0.246 nan 8.230 nan 0.000 0.606 364 P HA 0.060 nan 4.420 nan 0.000 0.231 364 P C 0.163 177.477 177.300 0.024 0.000 1.756 364 P CA 0.159 63.257 63.100 -0.003 0.000 0.990 364 P CB -0.213 31.488 31.700 0.003 0.000 1.973 365 R N 0.256 120.773 120.500 0.029 0.000 2.637 365 R HA 0.579 4.923 4.340 0.006 0.000 0.269 365 R C -0.603 175.849 176.300 0.253 0.000 1.089 365 R CA -0.233 55.942 56.100 0.124 0.000 1.177 365 R CB -0.037 30.304 30.300 0.068 0.000 1.091 365 R HN 0.031 nan 8.270 nan 0.000 0.540 366 T N -0.223 114.562 114.554 0.384 0.000 2.900 366 T HA 0.307 4.661 4.350 0.006 0.000 0.303 366 T C -0.473 174.415 174.700 0.313 0.000 1.142 366 T CA -0.950 61.363 62.100 0.355 0.000 1.007 366 T CB 1.810 70.816 68.868 0.230 0.000 1.156 366 T HN 0.393 nan 8.240 nan 0.000 0.490 367 V N 2.281 122.229 119.914 0.057 0.000 2.555 367 V HA 0.354 4.478 4.120 0.006 0.000 0.286 367 V C 0.806 176.819 176.094 -0.136 0.000 1.044 367 V CA -0.733 61.396 62.300 -0.285 0.000 1.026 367 V CB 0.774 32.388 31.823 -0.348 0.000 0.981 367 V HN 0.817 nan 8.190 nan 0.000 0.480 368 V N 3.422 123.236 119.914 -0.167 0.000 2.461 368 V HA 0.491 4.614 4.120 0.006 0.000 0.275 368 V C 0.463 176.488 176.094 -0.115 0.000 1.047 368 V CA -0.043 62.199 62.300 -0.097 0.000 0.955 368 V CB 0.843 32.618 31.823 -0.080 0.000 0.988 368 V HN 0.917 nan 8.190 nan 0.000 0.471 369 K N 3.287 123.638 120.400 -0.082 0.000 2.511 369 K HA 0.264 4.588 4.320 0.006 0.000 0.209 369 K C 0.900 177.467 176.600 -0.056 0.000 1.301 369 K CA 0.159 56.402 56.287 -0.074 0.000 0.967 369 K CB 1.124 33.585 32.500 -0.064 0.000 1.109 369 K HN 0.676 nan 8.250 nan 0.000 0.561 370 S N 0.490 116.158 115.700 -0.054 0.000 2.730 370 S HA 0.159 4.632 4.470 0.006 0.000 0.284 370 S C -0.143 174.427 174.600 -0.049 0.000 1.153 370 S CA -0.405 57.767 58.200 -0.045 0.000 0.995 370 S CB 1.096 64.270 63.200 -0.043 0.000 1.058 370 S HN -0.001 nan 8.310 nan 0.000 0.552 371 D N 0.851 121.229 120.400 -0.036 0.000 2.402 371 D HA 0.262 4.906 4.640 0.006 0.000 0.216 371 D C 1.257 177.539 176.300 -0.030 0.000 1.128 371 D CA 0.027 54.012 54.000 -0.026 0.000 0.833 371 D CB 0.089 40.885 40.800 -0.007 0.000 0.971 371 D HN 0.332 nan 8.370 nan 0.000 0.503 372 I N 0.506 121.043 120.570 -0.054 0.000 2.277 372 I HA -0.058 4.115 4.170 0.006 0.000 0.243 372 I C 1.125 177.165 176.117 -0.129 0.000 1.094 372 I CA 0.550 61.810 61.300 -0.067 0.000 1.393 372 I CB -1.252 36.708 38.000 -0.067 0.000 1.078 372 I HN -0.125 nan 8.210 nan 0.000 0.417 373 V N 2.550 122.344 119.914 -0.200 0.000 2.539 373 V HA 0.084 4.207 4.120 0.006 0.000 0.300 373 V C -2.040 173.906 176.094 -0.247 0.000 1.019 373 V CA -1.456 60.615 62.300 -0.383 0.000 1.160 373 V CB -1.034 30.527 31.823 -0.436 0.000 0.901 373 V HN 0.181 nan 8.190 nan 0.000 0.481 374 P HA 0.229 nan 4.420 nan 0.000 0.267 374 P C -0.150 177.127 177.300 -0.039 0.000 1.205 374 P CA -0.130 62.881 63.100 -0.149 0.000 0.765 374 P CB 0.695 32.289 31.700 -0.177 0.000 0.828 375 R N 2.415 122.964 120.500 0.082 0.000 2.432 375 R HA 0.193 4.537 4.340 0.006 0.000 0.260 375 R C -0.036 176.429 176.300 0.275 0.000 0.935 375 R CA -0.027 56.180 56.100 0.178 0.000 1.080 375 R CB -0.023 30.388 30.300 0.185 0.000 1.155 375 R HN 0.641 nan 8.270 nan 0.000 0.531 376 Y N -3.605 116.681 120.300 -0.025 0.000 2.713 376 Y HA 0.734 5.288 4.550 0.006 0.000 0.335 376 Y C -1.735 174.065 175.900 -0.166 0.000 1.222 376 Y CA -1.660 56.377 58.100 -0.105 0.000 1.061 376 Y CB 1.045 39.417 38.460 -0.146 0.000 1.314 376 Y HN -0.149 nan 8.280 nan 0.000 0.453 377 A N 1.181 123.819 122.820 -0.303 0.000 2.594 377 A HA 0.714 5.038 4.320 0.006 0.000 0.296 377 A C -2.337 175.025 177.584 -0.369 0.000 1.061 377 A CA -0.860 50.968 52.037 -0.348 0.000 0.689 377 A CB 0.759 19.683 19.000 -0.126 0.000 1.280 377 A HN 0.615 nan 8.150 nan 0.000 0.406 378 F N 0.750 120.643 119.950 -0.095 0.000 2.408 378 F HA 0.659 5.190 4.527 0.006 0.000 0.344 378 F C 0.207 175.994 175.800 -0.022 0.000 1.112 378 F CA -0.640 57.322 58.000 -0.063 0.000 1.096 378 F CB 1.874 40.818 39.000 -0.094 0.000 1.129 378 F HN 0.267 nan 8.300 nan 0.000 0.486 379 V N 2.838 122.841 119.914 0.147 0.000 2.775 379 V HA 0.273 4.397 4.120 0.006 0.000 0.295 379 V C -0.094 176.058 176.094 0.096 0.000 1.226 379 V CA -1.569 60.794 62.300 0.106 0.000 0.934 379 V CB 1.589 33.448 31.823 0.061 0.000 1.056 379 V HN 0.937 nan 8.190 nan 0.000 0.436 380 N N 3.487 122.247 118.700 0.100 0.000 2.814 380 N HA -0.200 4.544 4.740 0.006 0.000 0.247 380 N C 1.056 176.639 175.510 0.122 0.000 1.089 380 N CA 1.027 54.132 53.050 0.092 0.000 0.682 380 N CB -0.707 37.822 38.487 0.069 0.000 0.970 380 N HN 1.832 nan 8.380 nan 0.000 0.554 381 G N -0.766 108.125 108.800 0.151 0.000 5.266 381 G HA2 -0.374 3.589 3.960 0.006 0.000 0.262 381 G HA3 -0.374 3.589 3.960 0.006 0.000 0.262 381 G C 0.792 175.888 174.900 0.326 0.000 1.359 381 G CA 0.845 46.073 45.100 0.213 0.000 0.955 381 G HN 1.153 nan 8.290 nan 0.000 0.754 382 G N -0.359 108.588 108.800 0.246 0.000 2.661 382 G HA2 0.487 4.451 3.960 0.006 0.000 0.272 382 G HA3 0.487 4.451 3.960 0.006 0.000 0.272 382 G C 0.131 175.046 174.900 0.024 0.000 1.296 382 G CA 0.782 45.929 45.100 0.080 0.000 0.998 382 G HN 1.356 nan 8.290 nan 0.000 0.553 383 V N -1.362 118.493 119.914 -0.098 0.000 2.919 383 V HA 0.581 4.705 4.120 0.006 0.000 0.316 383 V C -0.260 175.782 176.094 -0.087 0.000 1.077 383 V CA -0.658 61.557 62.300 -0.142 0.000 0.977 383 V CB 2.063 33.765 31.823 -0.203 0.000 1.039 383 V HN 0.471 nan 8.190 nan 0.000 0.441 384 V N 2.150 122.013 119.914 -0.085 0.000 2.462 384 V HA 0.813 4.937 4.120 0.006 0.000 0.288 384 V C 0.086 176.185 176.094 0.008 0.000 1.020 384 V CA -0.074 62.210 62.300 -0.027 0.000 0.857 384 V CB 1.170 32.983 31.823 -0.017 0.000 1.013 384 V HN 1.114 nan 8.190 nan 0.000 0.431 385 A N 3.778 126.621 122.820 0.039 0.000 2.389 385 A HA 0.770 5.094 4.320 0.006 0.000 0.293 385 A C -0.315 177.324 177.584 0.092 0.000 1.186 385 A CA -0.727 51.364 52.037 0.091 0.000 0.828 385 A CB 1.465 20.521 19.000 0.093 0.000 1.369 385 A HN 0.611 nan 8.150 nan 0.000 0.446 386 N N 0.493 119.260 118.700 0.111 0.000 2.801 386 N HA 0.118 4.862 4.740 0.006 0.000 0.235 386 N C 0.040 175.594 175.510 0.075 0.000 1.069 386 N CA -0.318 52.798 53.050 0.110 0.000 0.946 386 N CB 0.232 38.796 38.487 0.128 0.000 1.212 386 N HN 0.471 nan 8.380 nan 0.000 0.509 387 c N 2.861 121.496 118.600 0.058 0.000 2.514 387 c HA 0.131 4.704 4.570 0.006 0.000 0.289 387 c C 2.220 176.327 174.090 0.028 0.000 1.458 387 c CA -0.214 56.135 56.329 0.034 0.000 1.669 387 c CB -1.721 40.804 42.510 0.025 0.000 1.613 387 c HN 0.702 nan 8.230 nan 0.000 0.594 388 I N 1.053 121.645 120.570 0.036 0.000 2.681 388 I HA -0.058 4.116 4.170 0.006 0.000 0.247 388 I C 2.455 178.581 176.117 0.014 0.000 1.091 388 I CA 1.467 62.781 61.300 0.024 0.000 1.442 388 I CB -0.499 37.520 38.000 0.030 0.000 1.219 388 I HN 0.290 nan 8.210 nan 0.000 0.451 389 T N -2.375 112.190 114.554 0.018 0.000 3.194 389 T HA 0.088 4.442 4.350 0.006 0.000 0.251 389 T C 0.523 175.231 174.700 0.012 0.000 1.132 389 T CA 0.161 62.265 62.100 0.007 0.000 1.028 389 T CB -0.275 68.594 68.868 0.003 0.000 0.976 389 T HN 0.075 nan 8.240 nan 0.000 0.535 390 T N 1.007 115.569 114.554 0.014 0.000 2.894 390 T HA 0.499 4.853 4.350 0.006 0.000 0.309 390 T C -1.092 173.604 174.700 -0.006 0.000 1.208 390 T CA -0.606 61.497 62.100 0.004 0.000 1.016 390 T CB 2.131 71.010 68.868 0.018 0.000 1.192 390 T HN 0.159 nan 8.240 nan 0.000 0.491 391 T N 1.883 116.423 114.554 -0.023 0.000 2.929 391 T HA 0.376 4.729 4.350 0.006 0.000 0.331 391 T C -0.014 174.666 174.700 -0.033 0.000 1.120 391 T CA -0.513 61.573 62.100 -0.023 0.000 0.973 391 T CB -1.048 67.806 68.868 -0.025 0.000 1.036 391 T HN 0.675 nan 8.240 nan 0.000 0.502 392 c N 4.814 123.400 118.600 -0.022 0.000 2.540 392 c HA 0.472 5.045 4.570 0.006 0.000 0.377 392 c C 1.300 175.378 174.090 -0.021 0.000 1.274 392 c CA -0.661 55.654 56.329 -0.024 0.000 1.718 392 c CB -1.133 41.370 42.510 -0.011 0.000 2.391 392 c HN 0.912 nan 8.230 nan 0.000 0.565 393 T N 3.502 118.038 114.554 -0.029 0.000 2.853 393 T HA 0.157 4.510 4.350 0.006 0.000 0.317 393 T C 1.021 175.712 174.700 -0.014 0.000 1.059 393 T CA -0.438 61.649 62.100 -0.022 0.000 0.954 393 T CB 0.216 69.065 68.868 -0.031 0.000 0.994 393 T HN 0.919 nan 8.240 nan 0.000 0.479 394 c N 4.830 123.426 118.600 -0.007 0.000 3.031 394 c HA -0.113 4.461 4.570 0.006 0.000 0.281 394 c C 1.621 175.718 174.090 0.011 0.000 1.152 394 c CA 1.375 57.704 56.329 0.001 0.000 1.803 394 c CB -1.050 41.463 42.510 0.004 0.000 1.795 394 c HN 0.954 nan 8.230 nan 0.000 0.390 395 N N 0.798 119.506 118.700 0.014 0.000 2.908 395 N HA 0.468 5.212 4.740 0.006 0.000 0.316 395 N C -0.580 174.938 175.510 0.012 0.000 1.619 395 N CA 1.090 54.153 53.050 0.021 0.000 1.045 395 N CB 0.204 38.707 38.487 0.027 0.000 1.357 395 N HN 1.061 nan 8.380 nan 0.000 0.501 396 G N -0.729 108.073 108.800 0.004 0.000 2.627 396 G HA2 -0.016 3.947 3.960 0.006 0.000 0.680 396 G HA3 -0.016 3.947 3.960 0.006 0.000 0.680 396 G C 0.988 175.881 174.900 -0.011 0.000 1.341 396 G CA -0.504 44.594 45.100 -0.004 0.000 0.835 396 G HN 0.438 nan 8.290 nan 0.000 0.643 397 I N 0.895 121.454 120.570 -0.018 0.000 2.358 397 I HA 0.057 4.230 4.170 0.006 0.000 0.257 397 I C 2.829 178.937 176.117 -0.015 0.000 1.123 397 I CA 3.441 64.728 61.300 -0.022 0.000 1.393 397 I CB -1.255 36.731 38.000 -0.023 0.000 1.073 397 I HN 2.055 nan 8.210 nan 0.000 0.437 398 G N 2.075 110.869 108.800 -0.010 0.000 2.736 398 G HA2 -0.197 3.767 3.960 0.006 0.000 0.214 398 G HA3 -0.197 3.767 3.960 0.006 0.000 0.214 398 G C 0.770 175.667 174.900 -0.006 0.000 1.327 398 G CA 0.463 45.559 45.100 -0.007 0.000 0.818 398 G HN 0.865 nan 8.290 nan 0.000 0.611 399 N N 1.790 120.488 118.700 -0.003 0.000 2.434 399 N HA 0.382 5.126 4.740 0.006 0.000 0.268 399 N C 0.218 175.725 175.510 -0.004 0.000 1.256 399 N CA 0.426 53.475 53.050 -0.002 0.000 0.914 399 N CB 0.301 38.789 38.487 0.002 0.000 1.088 399 N HN 0.551 nan 8.380 nan 0.000 0.478 400 R N 0.878 121.376 120.500 -0.004 0.000 2.428 400 R HA 0.705 5.048 4.340 0.006 0.000 0.294 400 R C 0.388 176.686 176.300 -0.002 0.000 1.000 400 R CA -0.330 55.767 56.100 -0.006 0.000 0.960 400 R CB -0.073 30.223 30.300 -0.006 0.000 1.076 400 R HN 0.715 nan 8.270 nan 0.000 0.475 401 I N 0.799 121.367 120.570 -0.003 0.000 2.342 401 I HA 0.682 4.856 4.170 0.006 0.000 0.291 401 I C 0.585 176.705 176.117 0.004 0.000 1.010 401 I CA -0.482 60.819 61.300 0.001 0.000 1.308 401 I CB 0.294 38.294 38.000 -0.000 0.000 1.400 401 I HN 1.215 nan 8.210 nan 0.000 0.488 402 N N 3.498 122.202 118.700 0.007 0.000 2.477 402 N HA 0.768 5.512 4.740 0.006 0.000 0.284 402 N C -0.351 175.168 175.510 0.014 0.000 1.182 402 N CA -0.139 52.916 53.050 0.009 0.000 0.949 402 N CB 1.413 39.904 38.487 0.007 0.000 1.204 402 N HN 1.153 nan 8.380 nan 0.000 0.526 403 Q N 0.927 120.738 119.800 0.017 0.000 2.295 403 Q HA 0.350 4.694 4.340 0.006 0.000 0.259 403 Q C -2.849 173.164 176.000 0.022 0.000 0.966 403 Q CA -1.455 54.363 55.803 0.024 0.000 0.763 403 Q CB 2.105 30.864 28.738 0.035 0.000 1.283 403 Q HN 0.579 nan 8.270 nan 0.000 0.445 404 P HA 0.053 nan 4.420 nan 0.000 0.265 404 P C -2.068 175.241 177.300 0.015 0.000 1.193 404 P CA -0.753 62.353 63.100 0.010 0.000 0.765 404 P CB 0.670 32.370 31.700 -0.000 0.000 0.823 405 P HA -0.176 nan 4.420 nan 0.000 0.229 405 P C 1.082 178.399 177.300 0.028 0.000 1.150 405 P CA 1.668 64.785 63.100 0.028 0.000 0.765 405 P CB -0.410 31.304 31.700 0.023 0.000 0.783 406 D N 0.195 120.597 120.400 0.003 0.000 2.107 406 D HA -0.094 4.550 4.640 0.006 0.000 0.204 406 D C 1.381 177.647 176.300 -0.058 0.000 0.978 406 D CA 0.489 54.473 54.000 -0.026 0.000 0.852 406 D CB -0.834 39.938 40.800 -0.046 0.000 1.008 406 D HN 0.223 nan 8.370 nan 0.000 0.458 407 Q N -0.821 118.936 119.800 -0.072 0.000 2.614 407 Q HA 0.368 4.712 4.340 0.006 0.000 0.244 407 Q C 1.520 177.536 176.000 0.026 0.000 1.097 407 Q CA 0.336 56.078 55.803 -0.102 0.000 0.986 407 Q CB 1.110 29.838 28.738 -0.017 0.000 1.308 407 Q HN 0.457 nan 8.270 nan 0.000 0.546 408 G N -0.172 108.689 108.800 0.101 0.000 2.556 408 G HA2 0.185 4.149 3.960 0.006 0.000 0.209 408 G HA3 0.185 4.149 3.960 0.006 0.000 0.209 408 G C 0.052 175.077 174.900 0.209 0.000 1.159 408 G CA 0.760 45.982 45.100 0.202 0.000 0.828 408 G HN 0.511 nan 8.290 nan 0.000 0.553 409 V N -4.571 115.443 119.914 0.166 0.000 3.206 409 V HA 0.919 5.043 4.120 0.006 0.000 0.305 409 V C -0.920 175.233 176.094 0.098 0.000 1.257 409 V CA -0.652 61.725 62.300 0.128 0.000 1.057 409 V CB 1.201 33.091 31.823 0.113 0.000 1.075 409 V HN 0.471 nan 8.190 nan 0.000 0.443 410 K N 1.468 121.909 120.400 0.069 0.000 2.274 410 K HA 0.837 5.160 4.320 0.006 0.000 0.262 410 K C -0.772 175.845 176.600 0.028 0.000 0.961 410 K CA -0.585 55.731 56.287 0.048 0.000 0.833 410 K CB 1.450 33.972 32.500 0.037 0.000 1.102 410 K HN 0.853 nan 8.250 nan 0.000 0.436 411 I N 3.927 124.510 120.570 0.021 0.000 2.291 411 I HA 0.288 4.462 4.170 0.006 0.000 0.292 411 I C -0.305 175.809 176.117 -0.006 0.000 1.064 411 I CA -0.557 60.746 61.300 0.004 0.000 1.269 411 I CB 0.588 38.590 38.000 0.003 0.000 1.418 411 I HN 0.574 nan 8.210 nan 0.000 0.485 412 I N 5.999 126.554 120.570 -0.025 0.000 2.315 412 I HA 0.248 4.422 4.170 0.006 0.000 0.291 412 I C 0.302 176.376 176.117 -0.073 0.000 1.006 412 I CA -0.200 61.072 61.300 -0.046 0.000 1.265 412 I CB 1.251 39.213 38.000 -0.063 0.000 1.387 412 I HN 0.416 nan 8.210 nan 0.000 0.475 413 T N 4.292 118.818 114.554 -0.047 0.000 2.867 413 T HA 0.221 4.575 4.350 0.006 0.000 0.282 413 T C 1.019 175.704 174.700 -0.025 0.000 1.000 413 T CA -0.329 61.757 62.100 -0.024 0.000 1.042 413 T CB 0.911 69.793 68.868 0.023 0.000 0.973 413 T HN 0.458 nan 8.240 nan 0.000 0.465 414 H N 1.467 120.573 119.070 0.060 0.000 2.567 414 H HA 0.026 4.586 4.556 0.006 0.000 0.276 414 H C 1.890 177.248 175.328 0.051 0.000 1.016 414 H CA 0.830 56.917 56.048 0.065 0.000 1.186 414 H CB 0.427 30.235 29.762 0.077 0.000 1.351 414 H HN 0.548 nan 8.280 nan 0.000 0.605 415 K N 0.795 121.275 120.400 0.134 0.000 2.166 415 K HA -0.067 4.256 4.320 0.006 0.000 0.201 415 K C 2.357 178.997 176.600 0.067 0.000 1.052 415 K CA 0.975 57.317 56.287 0.091 0.000 0.969 415 K CB 0.439 32.980 32.500 0.068 0.000 0.761 415 K HN 0.272 nan 8.250 nan 0.000 0.459 416 E N 0.232 120.463 120.200 0.052 0.000 2.076 416 E HA -0.008 4.346 4.350 0.006 0.000 0.190 416 E C 0.413 177.036 176.600 0.039 0.000 0.979 416 E CA 1.071 57.492 56.400 0.036 0.000 0.807 416 E CB -0.350 29.363 29.700 0.021 0.000 0.761 416 E HN 0.392 nan 8.360 nan 0.000 0.454 417 c N 0.807 119.432 118.600 0.042 0.000 2.321 417 c HA 0.461 5.035 4.570 0.006 0.000 0.323 417 c C 1.313 175.473 174.090 0.118 0.000 1.191 417 c CA -0.731 55.629 56.329 0.051 0.000 1.455 417 c CB 0.005 42.525 42.510 0.017 0.000 2.083 417 c HN 0.685 nan 8.230 nan 0.000 0.442 418 N N 1.383 120.158 118.700 0.126 0.000 2.348 418 N HA -0.126 4.618 4.740 0.006 0.000 0.185 418 N C 0.648 176.299 175.510 0.237 0.000 1.019 418 N CA 1.354 54.507 53.050 0.171 0.000 0.880 418 N CB 0.263 38.808 38.487 0.097 0.000 0.965 418 N HN 0.744 nan 8.380 nan 0.000 0.437 419 T N -0.115 114.553 114.554 0.190 0.000 3.160 419 T HA 0.292 4.646 4.350 0.006 0.000 0.344 419 T C -0.525 174.257 174.700 0.137 0.000 0.981 419 T CA -0.680 61.537 62.100 0.195 0.000 1.170 419 T CB -0.536 68.397 68.868 0.108 0.000 1.016 419 T HN 0.048 nan 8.240 nan 0.000 0.492 420 I N 3.305 123.969 120.570 0.157 0.000 2.710 420 I HA 0.381 4.555 4.170 0.006 0.000 0.286 420 I C 1.268 177.422 176.117 0.062 0.000 1.181 420 I CA 0.189 61.528 61.300 0.064 0.000 1.430 420 I CB 0.610 38.612 38.000 0.004 0.000 1.367 420 I HN 0.663 nan 8.210 nan 0.000 0.577 421 G N 6.933 115.733 108.800 0.001 0.000 2.461 421 G HA2 0.736 4.700 3.960 0.006 0.000 0.323 421 G HA3 0.736 4.700 3.960 0.006 0.000 0.323 421 G C -0.679 174.172 174.900 -0.080 0.000 1.229 421 G CA -0.365 44.694 45.100 -0.067 0.000 0.941 421 G HN 0.567 nan 8.290 nan 0.000 0.477 422 I N 2.141 122.614 120.570 -0.161 0.000 2.719 422 I HA 0.153 4.327 4.170 0.006 0.000 0.275 422 I C -0.507 175.488 176.117 -0.204 0.000 1.228 422 I CA -0.741 60.455 61.300 -0.174 0.000 1.035 422 I CB 1.169 39.039 38.000 -0.216 0.000 1.286 422 I HN 0.490 nan 8.210 nan 0.000 0.531 423 N N 3.926 122.544 118.700 -0.136 0.000 2.780 423 N HA -0.170 4.573 4.740 0.006 0.000 0.247 423 N C 0.801 176.240 175.510 -0.117 0.000 1.076 423 N CA 1.401 54.386 53.050 -0.109 0.000 0.688 423 N CB -1.015 37.413 38.487 -0.097 0.000 0.957 423 N HN 1.037 nan 8.380 nan 0.000 0.551 424 G N -1.657 107.069 108.800 -0.125 0.000 2.336 424 G HA2 -0.344 3.619 3.960 0.006 0.000 0.233 424 G HA3 -0.344 3.619 3.960 0.006 0.000 0.233 424 G C 0.171 174.964 174.900 -0.179 0.000 1.053 424 G CA 0.311 45.339 45.100 -0.120 0.000 0.625 424 G HN 0.373 nan 8.290 nan 0.000 0.511 425 M N 1.494 120.930 119.600 -0.273 0.000 2.188 425 M HA 0.514 4.997 4.480 0.006 0.000 0.354 425 M C 0.029 175.953 176.300 -0.627 0.000 1.342 425 M CA 0.287 55.308 55.300 -0.465 0.000 1.117 425 M CB 0.975 33.206 32.600 -0.614 0.000 1.670 425 M HN 0.088 nan 8.290 nan 0.000 0.466 426 L N 4.816 125.745 121.223 -0.490 0.000 2.277 426 L HA 0.447 4.791 4.340 0.006 0.000 0.284 426 L C -1.066 175.642 176.870 -0.270 0.000 1.028 426 L CA -0.260 54.387 54.840 -0.322 0.000 0.835 426 L CB 0.242 42.224 42.059 -0.128 0.000 1.215 426 L HN 0.612 nan 8.230 nan 0.000 0.425 427 F N 2.835 122.875 119.950 0.149 0.000 2.390 427 F HA 0.299 4.830 4.527 0.006 0.000 0.361 427 F C 0.944 176.921 175.800 0.295 0.000 1.124 427 F CA -0.535 57.617 58.000 0.254 0.000 1.149 427 F CB 0.535 39.755 39.000 0.366 0.000 1.160 427 F HN 0.542 nan 8.300 nan 0.000 0.501 428 N N 1.262 120.157 118.700 0.326 0.000 2.717 428 N HA 0.440 5.183 4.740 0.006 0.000 0.314 428 N C -0.418 175.059 175.510 -0.056 0.000 1.324 428 N CA -0.516 52.636 53.050 0.172 0.000 0.902 428 N CB 0.682 39.221 38.487 0.086 0.000 1.126 428 N HN 0.295 nan 8.380 nan 0.000 0.579 429 T N 0.850 115.322 114.554 -0.136 0.000 2.918 429 T HA 0.286 4.639 4.350 0.006 0.000 0.286 429 T C -0.072 174.578 174.700 -0.085 0.000 1.026 429 T CA -0.761 61.205 62.100 -0.224 0.000 1.031 429 T CB 0.553 69.298 68.868 -0.205 0.000 1.046 429 T HN 0.242 nan 8.240 nan 0.000 0.479 430 N N 2.425 121.082 118.700 -0.071 0.000 2.301 430 N HA 0.155 4.899 4.740 0.006 0.000 0.267 430 N C 0.053 175.550 175.510 -0.023 0.000 1.304 430 N CA 0.408 53.439 53.050 -0.032 0.000 0.851 430 N CB 0.191 38.663 38.487 -0.025 0.000 1.070 430 N HN 0.712 nan 8.380 nan 0.000 0.483 431 K N 0.723 121.116 120.400 -0.011 0.000 2.293 431 K HA 0.504 4.828 4.320 0.006 0.000 0.267 431 K C 0.319 176.917 176.600 -0.004 0.000 1.010 431 K CA -0.716 55.569 56.287 -0.005 0.000 0.875 431 K CB 0.012 32.513 32.500 0.002 0.000 1.106 431 K HN 0.722 nan 8.250 nan 0.000 0.450 432 E N 1.143 121.341 120.200 -0.004 0.000 2.366 432 E HA 0.464 4.817 4.350 0.006 0.000 0.266 432 E C 0.769 177.368 176.600 -0.002 0.000 1.015 432 E CA 0.111 56.508 56.400 -0.005 0.000 0.906 432 E CB 0.577 30.274 29.700 -0.006 0.000 0.979 432 E HN 1.103 nan 8.360 nan 0.000 0.443 433 G N 0.816 109.614 108.800 -0.004 0.000 2.532 433 G HA2 0.490 4.454 3.960 0.006 0.000 0.291 433 G HA3 0.490 4.454 3.960 0.006 0.000 0.291 433 G C 0.151 175.051 174.900 0.001 0.000 1.349 433 G CA 0.145 45.245 45.100 0.000 0.000 1.038 433 G HN 0.678 nan 8.290 nan 0.000 0.518 434 T N 0.272 114.832 114.554 0.010 0.000 2.817 434 T HA 0.424 4.777 4.350 0.006 0.000 0.295 434 T C 0.824 175.526 174.700 0.003 0.000 0.958 434 T CA -0.044 62.069 62.100 0.022 0.000 1.157 434 T CB 0.246 69.138 68.868 0.041 0.000 0.898 434 T HN 0.952 nan 8.240 nan 0.000 0.536 435 L N 1.914 123.130 121.223 -0.011 0.000 2.559 435 L HA 0.587 4.931 4.340 0.006 0.000 0.282 435 L C 0.763 177.551 176.870 -0.137 0.000 1.232 435 L CA -0.560 54.207 54.840 -0.122 0.000 0.885 435 L CB -1.541 40.425 42.059 -0.156 0.000 1.131 435 L HN 1.160 nan 8.230 nan 0.000 0.498 436 A N 2.778 125.430 122.820 -0.281 0.000 2.380 436 A HA 0.994 5.318 4.320 0.006 0.000 0.315 436 A C -0.876 176.498 177.584 -0.350 0.000 1.101 436 A CA -0.492 51.468 52.037 -0.130 0.000 0.771 436 A CB 1.123 20.114 19.000 -0.015 0.000 1.287 436 A HN 1.028 nan 8.150 nan 0.000 0.436 437 F N -0.244 119.739 119.950 0.055 0.000 2.563 437 F HA 0.511 5.042 4.527 0.006 0.000 0.316 437 F C -0.616 175.258 175.800 0.123 0.000 1.076 437 F CA -0.624 57.419 58.000 0.072 0.000 0.921 437 F CB 1.865 40.886 39.000 0.035 0.000 1.209 437 F HN 0.541 nan 8.300 nan 0.000 0.462 438 Y N 1.752 122.156 120.300 0.174 0.000 2.805 438 Y HA 0.566 5.120 4.550 0.006 0.000 0.339 438 Y C -0.994 174.967 175.900 0.103 0.000 1.012 438 Y CA -0.726 57.435 58.100 0.102 0.000 1.262 438 Y CB 0.560 39.051 38.460 0.053 0.000 1.100 438 Y HN 0.558 nan 8.280 nan 0.000 0.559 439 T N 7.079 121.521 114.554 -0.186 0.000 2.812 439 T HA 0.407 4.761 4.350 0.006 0.000 0.282 439 T C -2.571 171.968 174.700 -0.269 0.000 0.990 439 T CA -1.231 60.746 62.100 -0.205 0.000 0.960 439 T CB 1.372 70.208 68.868 -0.053 0.000 0.948 439 T HN 0.444 nan 8.240 nan 0.000 0.438 440 P HA 0.187 nan 4.420 nan 0.000 0.271 440 P C -0.559 176.674 177.300 -0.112 0.000 1.216 440 P CA -0.673 62.312 63.100 -0.193 0.000 0.776 440 P CB 0.596 32.205 31.700 -0.152 0.000 0.881 441 N N 2.252 120.900 118.700 -0.087 0.000 2.412 441 N HA -0.006 4.737 4.740 0.006 0.000 0.258 441 N C -0.050 175.431 175.510 -0.048 0.000 1.236 441 N CA 0.192 53.206 53.050 -0.060 0.000 0.882 441 N CB 0.162 38.622 38.487 -0.045 0.000 1.066 441 N HN 0.403 nan 8.380 nan 0.000 0.465 442 D N 1.749 122.123 120.400 -0.043 0.000 2.525 442 D HA 0.095 4.739 4.640 0.006 0.000 0.235 442 D C 0.623 176.908 176.300 -0.025 0.000 1.137 442 D CA 0.507 54.487 54.000 -0.033 0.000 0.868 442 D CB 0.945 41.726 40.800 -0.031 0.000 1.180 442 D HN 0.413 nan 8.370 nan 0.000 0.465 443 I N 1.096 121.653 120.570 -0.021 0.000 2.493 443 I HA 0.263 4.437 4.170 0.006 0.000 0.298 443 I C 0.253 176.363 176.117 -0.012 0.000 0.998 443 I CA -0.497 60.794 61.300 -0.015 0.000 1.137 443 I CB 1.989 39.982 38.000 -0.012 0.000 1.310 443 I HN 0.041 nan 8.210 nan 0.000 0.445 444 T N 6.091 120.639 114.554 -0.010 0.000 2.928 444 T HA 0.505 4.858 4.350 0.006 0.000 0.296 444 T C -0.451 174.245 174.700 -0.006 0.000 1.000 444 T CA -0.529 61.566 62.100 -0.008 0.000 0.989 444 T CB 1.400 70.263 68.868 -0.009 0.000 1.005 444 T HN 0.270 nan 8.240 nan 0.000 0.442 445 L N 3.708 124.928 121.223 -0.005 0.000 2.276 445 L HA 0.472 4.816 4.340 0.006 0.000 0.286 445 L C 0.304 177.172 176.870 -0.004 0.000 1.061 445 L CA -0.760 54.077 54.840 -0.004 0.000 0.807 445 L CB 0.640 42.697 42.059 -0.004 0.000 1.177 445 L HN 0.564 nan 8.230 nan 0.000 0.429 446 N N 2.777 121.475 118.700 -0.003 0.000 3.114 446 N HA 0.065 4.809 4.740 0.006 0.000 0.289 446 N C 0.165 175.673 175.510 -0.002 0.000 1.519 446 N CA -0.108 52.941 53.050 -0.003 0.000 1.026 446 N CB 0.626 39.111 38.487 -0.003 0.000 1.306 446 N HN 0.755 nan 8.380 nan 0.000 0.495 447 N N 0.880 119.579 118.700 -0.002 0.000 2.217 447 N HA -0.023 4.721 4.740 0.006 0.000 0.268 447 N C 0.725 176.234 175.510 -0.001 0.000 1.290 447 N CA 0.188 53.236 53.050 -0.002 0.000 0.831 447 N CB -0.138 38.348 38.487 -0.002 0.000 1.057 447 N HN 0.425 nan 8.380 nan 0.000 0.481 448 S N -0.324 115.375 115.700 -0.001 0.000 2.593 448 S HA 0.394 4.868 4.470 0.006 0.000 0.300 448 S C 0.895 175.495 174.600 -0.000 0.000 1.267 448 S CA -0.164 58.035 58.200 -0.000 0.000 1.065 448 S CB -0.547 62.653 63.200 0.000 0.000 0.807 448 S HN 1.691 nan 8.310 nan 0.000 0.499 449 V N 2.121 122.035 119.914 0.000 0.000 2.963 449 V HA 0.598 4.722 4.120 0.006 0.000 0.306 449 V C 1.083 177.178 176.094 0.001 0.000 1.077 449 V CA -0.480 61.821 62.300 0.000 0.000 1.124 449 V CB -0.562 31.261 31.823 0.000 0.000 0.987 449 V HN 1.437 nan 8.190 nan 0.000 0.487 450 A N 3.605 126.426 122.820 0.001 0.000 2.366 450 A HA 0.637 4.961 4.320 0.006 0.000 0.250 450 A C 0.053 177.639 177.584 0.003 0.000 1.099 450 A CA -0.226 51.812 52.037 0.002 0.000 0.794 450 A CB 0.082 19.083 19.000 0.002 0.000 1.056 450 A HN 1.020 nan 8.150 nan 0.000 0.499 451 L N 0.877 122.102 121.223 0.004 0.000 2.265 451 L HA 0.364 4.708 4.340 0.006 0.000 0.289 451 L C 0.801 177.674 176.870 0.005 0.000 1.033 451 L CA -0.227 54.616 54.840 0.005 0.000 0.814 451 L CB 0.617 42.680 42.059 0.007 0.000 1.203 451 L HN 0.964 nan 8.230 nan 0.000 0.423 452 D N 6.172 126.575 120.400 0.004 0.000 2.662 452 D HA 0.066 4.710 4.640 0.006 0.000 0.237 452 D C -1.721 174.581 176.300 0.005 0.000 1.154 452 D CA -0.828 53.175 54.000 0.004 0.000 0.861 452 D CB -0.562 40.240 40.800 0.003 0.000 1.146 452 D HN 0.349 nan 8.370 nan 0.000 0.518 453 P HA 0.121 nan 4.420 nan 0.000 0.272 453 P C 0.042 177.346 177.300 0.006 0.000 1.243 453 P CA -0.436 62.667 63.100 0.005 0.000 0.803 453 P CB 0.758 32.461 31.700 0.005 0.000 0.974 454 I N 0.371 120.945 120.570 0.007 0.000 2.353 454 I HA 0.207 4.381 4.170 0.006 0.000 0.293 454 I C -0.360 175.760 176.117 0.005 0.000 0.992 454 I CA -0.308 60.996 61.300 0.006 0.000 1.268 454 I CB 0.762 38.767 38.000 0.008 0.000 1.387 454 I HN 0.253 nan 8.210 nan 0.000 0.478 455 D N 8.791 129.193 120.400 0.004 0.000 2.471 455 D HA 0.276 4.920 4.640 0.006 0.000 0.245 455 D C -0.189 176.112 176.300 0.003 0.000 1.116 455 D CA -0.403 53.599 54.000 0.003 0.000 0.853 455 D CB 1.306 42.107 40.800 0.003 0.000 1.123 455 D HN 0.642 nan 8.370 nan 0.000 0.540 456 I N 1.541 122.113 120.570 0.003 0.000 3.326 456 I HA 0.190 4.363 4.170 0.006 0.000 0.336 456 I C 1.055 177.174 176.117 0.003 0.000 1.543 456 I CA -0.552 60.750 61.300 0.003 0.000 1.013 456 I CB 0.501 38.503 38.000 0.002 0.000 1.468 456 I HN 0.090 nan 8.210 nan 0.000 0.515 457 S N 1.251 116.953 115.700 0.003 0.000 2.371 457 S HA 0.037 4.510 4.470 0.006 0.000 0.221 457 S C 1.792 176.394 174.600 0.003 0.000 1.036 457 S CA 0.608 58.810 58.200 0.003 0.000 0.965 457 S CB -0.535 62.666 63.200 0.003 0.000 0.845 457 S HN 0.546 nan 8.310 nan 0.000 0.475 458 I N 2.875 123.447 120.570 0.003 0.000 2.248 458 I HA -0.185 3.989 4.170 0.006 0.000 0.248 458 I C 3.284 179.404 176.117 0.004 0.000 1.107 458 I CA 1.932 63.234 61.300 0.003 0.000 1.373 458 I CB -1.223 36.779 38.000 0.003 0.000 1.055 458 I HN 0.606 nan 8.210 nan 0.000 0.418 459 E N 1.429 121.632 120.200 0.004 0.000 2.072 459 E HA -0.080 4.274 4.350 0.006 0.000 0.190 459 E C 2.098 178.701 176.600 0.005 0.000 0.982 459 E CA 0.886 57.288 56.400 0.004 0.000 0.803 459 E CB -0.871 28.830 29.700 0.003 0.000 0.755 459 E HN 0.514 nan 8.360 nan 0.000 0.453 460 L N 0.515 121.741 121.223 0.005 0.000 2.141 460 L HA -0.148 4.195 4.340 0.006 0.000 0.209 460 L C 2.360 179.234 176.870 0.006 0.000 1.094 460 L CA 1.124 55.967 54.840 0.005 0.000 0.763 460 L CB -0.290 41.772 42.059 0.005 0.000 0.908 460 L HN 0.297 nan 8.230 nan 0.000 0.437 461 N N 0.570 119.273 118.700 0.006 0.000 2.062 461 N HA -0.159 4.585 4.740 0.006 0.000 0.191 461 N C 1.734 177.249 175.510 0.008 0.000 1.042 461 N CA 1.261 54.315 53.050 0.006 0.000 0.845 461 N CB -0.186 38.303 38.487 0.005 0.000 1.024 461 N HN 0.246 nan 8.380 nan 0.000 0.424 462 K N 0.916 121.321 120.400 0.008 0.000 2.113 462 K HA -0.064 4.260 4.320 0.006 0.000 0.208 462 K C 2.062 178.670 176.600 0.014 0.000 1.047 462 K CA 1.276 57.569 56.287 0.011 0.000 0.928 462 K CB -0.191 32.315 32.500 0.011 0.000 0.716 462 K HN 0.154 nan 8.250 nan 0.000 0.446 463 A N 1.899 124.726 122.820 0.012 0.000 1.865 463 A HA -0.277 4.047 4.320 0.006 0.000 0.217 463 A C 2.394 179.987 177.584 0.015 0.000 1.191 463 A CA 2.834 54.878 52.037 0.013 0.000 0.623 463 A CB -0.979 18.027 19.000 0.010 0.000 0.826 463 A HN 0.369 nan 8.150 nan 0.000 0.444 464 K N -0.486 119.921 120.400 0.012 0.000 2.155 464 K HA -0.026 4.297 4.320 0.006 0.000 0.203 464 K C 2.382 178.990 176.600 0.013 0.000 1.052 464 K CA 1.936 58.230 56.287 0.012 0.000 0.948 464 K CB -1.342 31.163 32.500 0.008 0.000 0.728 464 K HN 0.714 nan 8.250 nan 0.000 0.448 465 S N 1.397 117.105 115.700 0.012 0.000 2.374 465 S HA -0.250 4.224 4.470 0.006 0.000 0.227 465 S C 1.651 176.263 174.600 0.021 0.000 1.037 465 S CA 1.977 60.184 58.200 0.012 0.000 1.024 465 S CB -0.404 62.804 63.200 0.012 0.000 0.861 465 S HN 0.636 nan 8.310 nan 0.000 0.456 466 D N 0.792 121.210 120.400 0.029 0.000 2.137 466 D HA 0.008 4.652 4.640 0.006 0.000 0.202 466 D C 1.937 178.267 176.300 0.050 0.000 0.970 466 D CA 0.662 54.690 54.000 0.046 0.000 0.837 466 D CB -0.648 40.179 40.800 0.046 0.000 0.981 466 D HN 0.330 nan 8.370 nan 0.000 0.475 467 L N 1.371 122.616 121.223 0.037 0.000 2.197 467 L HA -0.201 4.142 4.340 0.006 0.000 0.215 467 L C 2.055 178.946 176.870 0.035 0.000 1.095 467 L CA 1.571 56.432 54.840 0.036 0.000 0.764 467 L CB -0.185 41.889 42.059 0.024 0.000 0.897 467 L HN -0.075 nan 8.230 nan 0.000 0.436 468 E N -0.829 119.386 120.200 0.025 0.000 2.021 468 E HA -0.210 4.143 4.350 0.006 0.000 0.189 468 E C 2.017 178.623 176.600 0.010 0.000 0.980 468 E CA 1.006 57.412 56.400 0.010 0.000 0.803 468 E CB -0.350 29.348 29.700 -0.004 0.000 0.766 468 E HN 0.557 nan 8.360 nan 0.000 0.449 469 E N 0.877 121.087 120.200 0.015 0.000 2.169 469 E HA -0.248 4.106 4.350 0.006 0.000 0.202 469 E C 2.068 178.731 176.600 0.105 0.000 1.016 469 E CA 1.568 57.974 56.400 0.011 0.000 0.817 469 E CB -0.008 29.733 29.700 0.068 0.000 0.736 469 E HN 0.071 nan 8.360 nan 0.000 0.462 470 S N 0.042 115.835 115.700 0.154 0.000 2.338 470 S HA -0.170 4.303 4.470 0.006 0.000 0.218 470 S C 1.843 176.542 174.600 0.165 0.000 1.032 470 S CA 1.545 59.873 58.200 0.213 0.000 0.999 470 S CB -0.142 63.133 63.200 0.125 0.000 0.905 470 S HN 0.234 nan 8.310 nan 0.000 0.439 471 K N 0.491 120.941 120.400 0.083 0.000 2.127 471 K HA -0.204 4.119 4.320 0.006 0.000 0.208 471 K C 2.191 178.814 176.600 0.039 0.000 1.047 471 K CA 1.722 58.042 56.287 0.054 0.000 0.927 471 K CB -0.291 32.224 32.500 0.025 0.000 0.716 471 K HN 0.398 nan 8.250 nan 0.000 0.450 472 E N 0.357 120.550 120.200 -0.012 0.000 2.013 472 E HA -0.210 4.144 4.350 0.006 0.000 0.202 472 E C 1.589 178.160 176.600 -0.048 0.000 1.018 472 E CA 1.868 58.203 56.400 -0.109 0.000 0.834 472 E CB -0.566 28.968 29.700 -0.276 0.000 0.770 472 E HN 0.344 nan 8.360 nan 0.000 0.459 473 W N 0.298 121.597 121.300 -0.001 0.000 2.292 473 W HA -0.223 4.439 4.660 0.005 0.000 0.304 473 W C 2.161 178.680 176.519 -0.001 0.000 1.228 473 W CA 0.494 57.839 57.345 -0.001 0.000 1.241 473 W CB -0.248 29.211 29.460 -0.001 0.000 1.142 473 W HN 0.195 nan 8.180 nan 0.000 0.520 474 I N -0.004 120.707 120.570 0.235 0.000 2.546 474 I HA -0.197 3.976 4.170 0.006 0.000 0.255 474 I C 2.470 178.643 176.117 0.093 0.000 1.163 474 I CA 1.363 62.745 61.300 0.136 0.000 1.457 474 I CB -1.080 36.976 38.000 0.093 0.000 1.092 474 I HN 0.124 nan 8.210 nan 0.000 0.434 475 R N 1.062 121.604 120.500 0.071 0.000 2.061 475 R HA -0.115 4.228 4.340 0.006 0.000 0.230 475 R C 2.414 178.743 176.300 0.049 0.000 1.140 475 R CA 1.176 57.298 56.100 0.036 0.000 0.940 475 R CB -0.045 30.255 30.300 -0.001 0.000 0.839 475 R HN 0.275 nan 8.270 nan 0.000 0.429 476 R N -0.231 120.309 120.500 0.066 0.000 2.105 476 R HA -0.122 4.221 4.340 0.006 0.000 0.239 476 R C 2.492 178.860 176.300 0.113 0.000 1.135 476 R CA 1.654 57.808 56.100 0.090 0.000 0.967 476 R CB -0.486 29.897 30.300 0.139 0.000 0.861 476 R HN 0.201 nan 8.270 nan 0.000 0.442 477 S N 0.949 116.733 115.700 0.139 0.000 2.356 477 S HA -0.130 4.344 4.470 0.006 0.000 0.223 477 S C 1.750 176.388 174.600 0.063 0.000 1.032 477 S CA 1.255 59.515 58.200 0.100 0.000 1.005 477 S CB -0.164 63.093 63.200 0.094 0.000 0.867 477 S HN 0.298 nan 8.310 nan 0.000 0.449 478 N N 0.788 119.522 118.700 0.056 0.000 2.309 478 N HA -0.018 4.725 4.740 0.006 0.000 0.182 478 N C 1.914 177.443 175.510 0.032 0.000 1.018 478 N CA 0.615 53.688 53.050 0.037 0.000 0.876 478 N CB -0.329 38.177 38.487 0.031 0.000 0.972 478 N HN 0.546 nan 8.380 nan 0.000 0.434 479 Q N 1.073 120.895 119.800 0.036 0.000 1.967 479 Q HA -0.142 4.201 4.340 0.006 0.000 0.202 479 Q C 2.351 178.368 176.000 0.028 0.000 0.985 479 Q CA 2.128 57.947 55.803 0.028 0.000 0.839 479 Q CB -0.328 28.426 28.738 0.028 0.000 0.906 479 Q HN 0.438 nan 8.270 nan 0.000 0.423 480 K N 0.465 120.887 120.400 0.037 0.000 2.103 480 K HA -0.082 4.241 4.320 0.006 0.000 0.207 480 K C 2.134 178.749 176.600 0.025 0.000 1.048 480 K CA 1.680 57.986 56.287 0.032 0.000 0.930 480 K CB -1.860 30.664 32.500 0.040 0.000 0.716 480 K HN 0.323 nan 8.250 nan 0.000 0.444 481 L N 0.808 122.047 121.223 0.026 0.000 2.362 481 L HA -0.009 4.335 4.340 0.006 0.000 0.219 481 L C 1.822 178.702 176.870 0.016 0.000 1.134 481 L CA 2.347 57.198 54.840 0.020 0.000 0.807 481 L CB -0.806 41.266 42.059 0.020 0.000 0.927 481 L HN 0.557 nan 8.230 nan 0.000 0.447 482 D N -0.878 119.531 120.400 0.016 0.000 2.354 482 D HA 0.043 4.687 4.640 0.006 0.000 0.209 482 D C 1.694 178.000 176.300 0.011 0.000 1.015 482 D CA 1.247 55.255 54.000 0.012 0.000 0.867 482 D CB 0.301 41.108 40.800 0.012 0.000 0.933 482 D HN 0.716 nan 8.370 nan 0.000 0.520 483 S N 0.441 116.148 115.700 0.012 0.000 2.577 483 S HA 0.280 4.754 4.470 0.006 0.000 0.239 483 S C 0.295 174.901 174.600 0.010 0.000 1.236 483 S CA -0.587 57.620 58.200 0.010 0.000 1.233 483 S CB -0.052 63.155 63.200 0.011 0.000 0.908 483 S HN -0.114 nan 8.310 nan 0.000 0.493 484 I N 0.000 120.575 120.570 0.009 0.000 2.984 484 I HA 0.000 4.174 4.170 0.006 0.000 0.288 484 I CA 0.000 61.305 61.300 0.008 0.000 1.566 484 I CB 0.000 38.005 38.000 0.008 0.000 1.214 484 I HN 0.000 nan 8.210 nan 0.000 0.494