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 2avf_1_E DATA FIRST_RESID 10 DATA SEQUENCE STLPRVKVDL VKPPFVHAHD QVAKTGPRVV EFTMTIEEKK LVIDREGTEI DATA SEQUENCE HAMTFNGSVP GPLMVVHEND YVELRLINPD TNTLLHNIDF HAATGALGGG DATA SEQUENCE ALTQVNPGEE TTLRFKATKP GVFVYHCAPE GMVPWHVTSG MNGAIMVLPR DATA SEQUENCE DGLKDEKGQP LTYDKIYYVG EQDFYVPKDE AGNYKKYETP GEAYEDAVKA DATA SEQUENCE MRTLTPTHIV FNGAVGALTG DHALTAAVGE RVLVVHSQAN RDTRPHLIGG DATA SEQUENCE HGDYVWATGK FRNPPDLDQE TWLIPGGTAG AAFYTFRQPG VYAYVNHNLI DATA SEQUENCE EAFELGAAGH FKVTG 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.543 174.600 -0.095 0.000 1.055 10 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 10 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 11 T N 1.887 116.383 114.554 -0.096 0.000 3.023 11 T HA 0.353 4.703 4.350 0.000 0.000 0.249 11 T C 0.590 175.253 174.700 -0.062 0.000 1.050 11 T CA 0.239 62.300 62.100 -0.065 0.000 1.088 11 T CB 0.107 68.944 68.868 -0.051 0.000 0.946 11 T HN 0.294 nan 8.240 nan 0.000 0.480 12 L N 2.707 123.882 121.223 -0.081 0.000 2.397 12 L HA 0.316 4.657 4.340 0.000 0.000 0.271 12 L C -2.303 174.532 176.870 -0.059 0.000 1.148 12 L CA -2.060 52.743 54.840 -0.060 0.000 0.825 12 L CB -0.143 41.880 42.059 -0.061 0.000 1.117 12 L HN -0.060 nan 8.230 nan 0.000 0.456 13 P HA 0.180 nan 4.420 nan 0.000 0.271 13 P C -0.943 176.334 177.300 -0.038 0.000 1.218 13 P CA -0.297 62.781 63.100 -0.037 0.000 0.780 13 P CB 0.537 32.220 31.700 -0.027 0.000 0.901 14 R N 1.232 121.706 120.500 -0.043 0.000 2.428 14 R HA 0.580 4.920 4.340 0.000 0.000 0.294 14 R C -0.991 175.280 176.300 -0.050 0.000 1.000 14 R CA -0.848 55.224 56.100 -0.047 0.000 0.960 14 R CB 1.216 31.484 30.300 -0.054 0.000 1.076 14 R HN 0.236 nan 8.270 nan 0.000 0.475 15 V N 3.304 123.182 119.914 -0.060 0.000 2.531 15 V HA 0.294 4.414 4.120 0.000 0.000 0.301 15 V C -0.206 175.806 176.094 -0.136 0.000 1.034 15 V CA -0.958 61.297 62.300 -0.076 0.000 0.865 15 V CB 2.016 33.808 31.823 -0.053 0.000 0.995 15 V HN 0.635 nan 8.190 nan 0.000 0.424 16 K N 2.923 123.236 120.400 -0.145 0.000 2.118 16 K HA 0.799 5.119 4.320 0.000 0.000 0.267 16 K C -1.013 175.416 176.600 -0.286 0.000 0.991 16 K CA -0.600 55.561 56.287 -0.210 0.000 0.916 16 K CB 2.178 34.592 32.500 -0.144 0.000 1.041 16 K HN 0.415 nan 8.250 nan 0.000 0.455 17 V N 1.851 121.487 119.914 -0.464 0.000 2.823 17 V HA 0.205 4.325 4.120 0.000 0.000 0.312 17 V C -1.243 174.605 176.094 -0.411 0.000 1.072 17 V CA -0.909 61.059 62.300 -0.554 0.000 0.937 17 V CB 2.218 33.377 31.823 -1.107 0.000 1.013 17 V HN 0.720 nan 8.190 nan 0.000 0.430 18 D N 3.168 123.404 120.400 -0.274 0.000 2.414 18 D HA 0.521 5.161 4.640 0.000 0.000 0.232 18 D C -0.318 175.939 176.300 -0.070 0.000 1.070 18 D CA -0.238 53.687 54.000 -0.125 0.000 0.839 18 D CB 1.347 42.118 40.800 -0.048 0.000 1.079 18 D HN 0.321 nan 8.370 nan 0.000 0.521 19 L N 1.849 123.073 121.223 0.000 0.000 2.456 19 L HA 0.318 4.659 4.340 0.000 0.000 0.272 19 L C 0.045 177.020 176.870 0.174 0.000 1.189 19 L CA -0.378 54.542 54.840 0.134 0.000 0.846 19 L CB 0.574 42.748 42.059 0.191 0.000 1.111 19 L HN 0.070 nan 8.230 nan 0.000 0.475 20 V N 2.691 122.756 119.914 0.252 0.000 2.769 20 V HA 0.265 4.385 4.120 0.000 0.000 0.312 20 V C 0.149 176.397 176.094 0.256 0.000 1.058 20 V CA -0.921 61.522 62.300 0.239 0.000 0.952 20 V CB 1.970 33.958 31.823 0.276 0.000 1.019 20 V HN 0.651 nan 8.190 nan 0.000 0.445 21 K N 4.060 124.602 120.400 0.237 0.000 2.322 21 K HA 0.303 4.623 4.320 0.000 0.000 0.283 21 K C -2.466 174.292 176.600 0.263 0.000 1.042 21 K CA -1.303 55.118 56.287 0.224 0.000 0.958 21 K CB 0.982 33.590 32.500 0.181 0.000 0.984 21 K HN 0.343 nan 8.250 nan 0.000 0.473 22 P HA -0.030 nan 4.420 nan 0.000 0.269 22 P C -2.257 175.026 177.300 -0.027 0.000 1.217 22 P CA -0.953 62.206 63.100 0.098 0.000 0.783 22 P CB 0.258 31.969 31.700 0.019 0.000 0.898 23 P HA 0.056 nan 4.420 nan 0.000 0.255 23 P C -0.399 176.792 177.300 -0.182 0.000 1.301 23 P CA 0.386 63.316 63.100 -0.283 0.000 0.817 23 P CB 0.016 31.433 31.700 -0.471 0.000 1.259 24 F N 0.099 120.168 119.950 0.198 0.000 2.380 24 F HA 0.272 4.799 4.527 0.000 0.000 0.325 24 F C 1.075 176.976 175.800 0.169 0.000 1.136 24 F CA -0.610 57.504 58.000 0.190 0.000 1.171 24 F CB 0.563 39.659 39.000 0.159 0.000 1.230 24 F HN -0.343 nan 8.300 nan 0.000 0.554 25 V N 1.054 121.159 119.914 0.318 0.000 2.735 25 V HA 0.238 4.358 4.120 0.000 0.000 0.310 25 V C -0.007 176.209 176.094 0.202 0.000 1.061 25 V CA -1.107 61.313 62.300 0.199 0.000 0.913 25 V CB 1.548 33.421 31.823 0.082 0.000 1.005 25 V HN 0.820 nan 8.190 nan 0.000 0.428 26 H N 2.685 121.895 119.070 0.233 0.000 2.822 26 H HA 0.489 5.045 4.556 0.000 0.000 0.373 26 H C 0.218 175.714 175.328 0.280 0.000 1.223 26 H CA 0.039 56.212 56.048 0.208 0.000 1.436 26 H CB 0.849 30.710 29.762 0.165 0.000 1.439 26 H HN 0.784 nan 8.280 nan 0.000 0.618 27 A N 2.656 125.665 122.820 0.315 0.000 2.498 27 A HA 0.238 4.558 4.320 0.000 0.000 0.239 27 A C 0.110 177.879 177.584 0.308 0.000 1.068 27 A CA 0.378 52.535 52.037 0.201 0.000 0.766 27 A CB -0.291 18.785 19.000 0.127 0.000 1.003 27 A HN 1.071 nan 8.150 nan 0.000 0.497 28 H N -0.165 118.956 119.070 0.084 0.000 2.987 28 H HA 0.403 4.959 4.556 0.000 0.000 0.316 28 H C -2.114 173.271 175.328 0.094 0.000 1.380 28 H CA -1.047 55.066 56.048 0.108 0.000 1.160 28 H CB 0.605 30.405 29.762 0.063 0.000 1.865 28 H HN 0.508 nan 8.280 nan 0.000 0.521 29 D N 1.361 121.870 120.400 0.181 0.000 2.193 29 D HA 0.144 4.784 4.640 0.000 0.000 0.244 29 D C 0.868 177.312 176.300 0.240 0.000 1.064 29 D CA -0.473 53.578 54.000 0.085 0.000 0.845 29 D CB 2.656 43.491 40.800 0.058 0.000 1.148 29 D HN 0.527 nan 8.370 nan 0.000 0.464 30 Q N 0.158 119.994 119.800 0.060 0.000 2.224 30 Q HA 0.011 4.351 4.340 0.000 0.000 0.203 30 Q C 0.233 176.333 176.000 0.167 0.000 0.970 30 Q CA 0.756 56.604 55.803 0.076 0.000 0.865 30 Q CB 0.460 29.060 28.738 -0.231 0.000 0.922 30 Q HN 0.226 nan 8.270 nan 0.000 0.445 31 V N 1.225 121.175 119.914 0.061 0.000 2.350 31 V HA 0.413 4.533 4.120 0.000 0.000 0.285 31 V C -0.285 175.724 176.094 -0.142 0.000 1.014 31 V CA -0.927 61.364 62.300 -0.016 0.000 0.831 31 V CB 1.100 32.892 31.823 -0.051 0.000 1.000 31 V HN 0.175 nan 8.190 nan 0.000 0.433 32 A N 4.822 127.400 122.820 -0.403 0.000 2.567 32 A HA 0.174 4.494 4.320 0.000 0.000 0.240 32 A C 1.043 178.490 177.584 -0.228 0.000 1.053 32 A CA 0.357 52.068 52.037 -0.544 0.000 0.755 32 A CB 0.035 18.654 19.000 -0.636 0.000 0.978 32 A HN 0.897 nan 8.150 nan 0.000 0.507 33 K N 0.819 121.123 120.400 -0.161 0.000 2.358 33 K HA 0.102 4.423 4.320 0.000 0.000 0.197 33 K C 0.413 176.968 176.600 -0.074 0.000 1.025 33 K CA 0.890 57.122 56.287 -0.092 0.000 1.104 33 K CB 0.137 32.599 32.500 -0.062 0.000 0.855 33 K HN 0.945 nan 8.250 nan 0.000 0.531 34 T N -3.721 110.781 114.554 -0.088 0.000 2.681 34 T HA 0.508 4.858 4.350 0.000 0.000 0.296 34 T C 0.458 175.125 174.700 -0.054 0.000 1.157 34 T CA -0.826 61.240 62.100 -0.056 0.000 1.025 34 T CB 1.412 70.257 68.868 -0.039 0.000 1.441 34 T HN 0.019 nan 8.240 nan 0.000 0.504 35 G N 0.184 108.967 108.800 -0.029 0.000 2.535 35 G HA2 0.612 4.573 3.960 0.000 0.000 0.282 35 G HA3 0.612 4.573 3.960 0.000 0.000 0.282 35 G C -2.604 172.298 174.900 0.003 0.000 1.350 35 G CA -1.522 43.570 45.100 -0.013 0.000 1.039 35 G HN 0.708 nan 8.290 nan 0.000 0.509 36 P HA 0.270 nan 4.420 nan 0.000 0.266 36 P C -0.253 177.084 177.300 0.063 0.000 1.193 36 P CA 0.279 63.417 63.100 0.064 0.000 0.770 36 P CB 0.625 32.385 31.700 0.099 0.000 0.836 37 R N 1.143 121.694 120.500 0.084 0.000 2.817 37 R HA 0.613 4.954 4.340 0.000 0.000 0.268 37 R C -1.562 174.792 176.300 0.089 0.000 1.027 37 R CA -1.028 55.107 56.100 0.059 0.000 0.928 37 R CB 1.313 31.636 30.300 0.038 0.000 1.228 37 R HN 0.113 nan 8.270 nan 0.000 0.469 38 V N 2.470 122.406 119.914 0.037 0.000 2.318 38 V HA 0.345 4.465 4.120 0.000 0.000 0.271 38 V C -0.532 175.567 176.094 0.008 0.000 1.030 38 V CA -0.717 61.604 62.300 0.035 0.000 0.844 38 V CB 1.464 33.265 31.823 -0.038 0.000 1.015 38 V HN 0.427 nan 8.190 nan 0.000 0.460 39 V N 5.451 125.385 119.914 0.034 0.000 2.406 39 V HA 0.314 4.434 4.120 0.000 0.000 0.272 39 V C 0.316 176.408 176.094 -0.002 0.000 1.043 39 V CA -0.608 61.692 62.300 -0.001 0.000 0.915 39 V CB 0.970 32.868 31.823 0.125 0.000 0.988 39 V HN 0.865 nan 8.190 nan 0.000 0.466 40 E N 4.574 124.677 120.200 -0.162 0.000 2.197 40 E HA 0.597 4.947 4.350 0.000 0.000 0.281 40 E C -1.298 175.127 176.600 -0.292 0.000 0.995 40 E CA -0.249 56.085 56.400 -0.111 0.000 0.808 40 E CB 1.419 31.057 29.700 -0.102 0.000 1.093 40 E HN 0.517 nan 8.360 nan 0.000 0.394 41 F N 0.350 120.235 119.950 -0.108 0.000 2.611 41 F HA 0.525 5.052 4.527 0.000 0.000 0.324 41 F C 0.229 175.991 175.800 -0.064 0.000 1.061 41 F CA -0.672 57.269 58.000 -0.099 0.000 0.954 41 F CB 2.387 41.319 39.000 -0.112 0.000 1.301 41 F HN 0.161 nan 8.300 nan 0.000 0.482 42 T N 2.486 117.133 114.554 0.156 0.000 2.933 42 T HA 0.679 5.029 4.350 0.000 0.000 0.305 42 T C -0.946 173.820 174.700 0.109 0.000 1.092 42 T CA -0.694 61.465 62.100 0.098 0.000 1.008 42 T CB 1.573 70.473 68.868 0.053 0.000 1.102 42 T HN 0.398 nan 8.240 nan 0.000 0.469 43 M N 1.988 121.650 119.600 0.104 0.000 2.378 43 M HA 0.407 4.887 4.480 0.000 0.000 0.289 43 M C -1.020 175.363 176.300 0.139 0.000 1.136 43 M CA -0.713 54.665 55.300 0.130 0.000 0.917 43 M CB 2.822 35.497 32.600 0.126 0.000 1.669 43 M HN 0.467 nan 8.290 nan 0.000 0.461 44 T N 3.458 118.091 114.554 0.133 0.000 2.772 44 T HA 0.564 4.914 4.350 0.000 0.000 0.288 44 T C 0.069 174.814 174.700 0.076 0.000 0.994 44 T CA -0.483 61.674 62.100 0.095 0.000 0.951 44 T CB 0.653 69.561 68.868 0.067 0.000 0.933 44 T HN 0.436 nan 8.240 nan 0.000 0.447 45 I N 2.939 123.522 120.570 0.022 0.000 2.692 45 I HA 0.175 4.345 4.170 0.000 0.000 0.284 45 I C 0.813 176.860 176.117 -0.116 0.000 1.159 45 I CA 0.313 61.529 61.300 -0.139 0.000 1.423 45 I CB 0.460 38.280 38.000 -0.300 0.000 1.380 45 I HN 0.589 nan 8.210 nan 0.000 0.580 46 E N 5.769 125.873 120.200 -0.160 0.000 2.317 46 E HA 0.254 4.604 4.350 0.000 0.000 0.270 46 E C -1.371 175.167 176.600 -0.104 0.000 0.899 46 E CA -0.592 55.756 56.400 -0.087 0.000 0.814 46 E CB 1.127 30.807 29.700 -0.033 0.000 1.296 46 E HN 0.537 nan 8.360 nan 0.000 0.404 47 E N 4.340 124.499 120.200 -0.068 0.000 2.200 47 E HA 0.315 4.665 4.350 0.000 0.000 0.283 47 E C -0.608 175.993 176.600 0.002 0.000 1.015 47 E CA -0.280 56.093 56.400 -0.046 0.000 0.819 47 E CB 1.221 30.914 29.700 -0.011 0.000 1.081 47 E HN 0.399 nan 8.360 nan 0.000 0.397 48 K N 1.363 121.768 120.400 0.007 0.000 2.597 48 K HA 0.385 4.705 4.320 0.000 0.000 0.282 48 K C -1.039 175.549 176.600 -0.021 0.000 0.975 48 K CA -1.109 55.189 56.287 0.019 0.000 0.867 48 K CB 1.323 33.819 32.500 -0.007 0.000 1.465 48 K HN 0.054 nan 8.250 nan 0.000 0.417 49 K N 0.803 121.166 120.400 -0.060 0.000 2.355 49 K HA 0.326 4.646 4.320 0.000 0.000 0.270 49 K C -0.835 175.672 176.600 -0.154 0.000 1.003 49 K CA -0.500 55.672 56.287 -0.191 0.000 0.957 49 K CB 0.327 32.711 32.500 -0.193 0.000 0.939 49 K HN 0.405 nan 8.250 nan 0.000 0.482 50 L N 1.709 122.809 121.223 -0.206 0.000 2.482 50 L HA 0.249 4.589 4.340 0.000 0.000 0.263 50 L C -1.426 175.306 176.870 -0.229 0.000 0.957 50 L CA -0.638 54.091 54.840 -0.185 0.000 0.836 50 L CB 2.352 44.300 42.059 -0.184 0.000 1.324 50 L HN 0.307 nan 8.230 nan 0.000 0.406 51 V N 5.478 125.285 119.914 -0.178 0.000 2.364 51 V HA 0.265 4.385 4.120 0.000 0.000 0.272 51 V C 1.156 177.134 176.094 -0.194 0.000 1.036 51 V CA -0.116 62.075 62.300 -0.181 0.000 0.880 51 V CB 1.163 32.918 31.823 -0.114 0.000 0.991 51 V HN 0.749 nan 8.190 nan 0.000 0.460 52 I N 0.586 120.986 120.570 -0.284 0.000 3.860 52 I HA 0.350 4.520 4.170 0.000 0.000 0.319 52 I C 0.304 176.345 176.117 -0.128 0.000 1.279 52 I CA 0.055 61.197 61.300 -0.264 0.000 1.220 52 I CB 0.272 37.950 38.000 -0.537 0.000 1.027 52 I HN 0.653 nan 8.210 nan 0.000 0.428 53 D N 0.077 120.421 120.400 -0.093 0.000 2.744 53 D HA 0.282 4.922 4.640 0.000 0.000 0.304 53 D C 0.381 176.680 176.300 -0.001 0.000 1.179 53 D CA -0.914 53.090 54.000 0.007 0.000 1.024 53 D CB 0.704 41.573 40.800 0.114 0.000 1.453 53 D HN -0.106 nan 8.370 nan 0.000 0.529 54 R N -0.845 119.667 120.500 0.020 0.000 2.313 54 R HA 0.110 4.450 4.340 0.000 0.000 0.199 54 R C -0.015 176.297 176.300 0.020 0.000 0.958 54 R CA 0.551 56.661 56.100 0.015 0.000 1.047 54 R CB 0.057 30.368 30.300 0.019 0.000 0.955 54 R HN 0.374 nan 8.270 nan 0.000 0.481 55 E N -0.368 119.852 120.200 0.033 0.000 2.451 55 E HA 0.155 4.505 4.350 0.000 0.000 0.194 55 E C 0.774 177.389 176.600 0.026 0.000 1.027 55 E CA 0.199 56.624 56.400 0.042 0.000 0.914 55 E CB 0.964 30.713 29.700 0.083 0.000 1.054 55 E HN 0.348 nan 8.360 nan 0.000 0.461 56 G N 0.878 109.675 108.800 -0.004 0.000 2.168 56 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 56 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 56 G C 0.414 175.279 174.900 -0.059 0.000 0.997 56 G CA 0.643 45.724 45.100 -0.031 0.000 0.708 56 G HN 0.289 nan 8.290 nan 0.000 0.520 57 T N 0.739 115.251 114.554 -0.070 0.000 2.831 57 T HA 0.355 4.706 4.350 0.000 0.000 0.291 57 T C 0.337 174.889 174.700 -0.247 0.000 0.981 57 T CA 0.858 62.867 62.100 -0.152 0.000 1.174 57 T CB 1.328 70.024 68.868 -0.285 0.000 0.929 57 T HN 0.522 nan 8.240 nan 0.000 0.532 58 E N 2.980 123.051 120.200 -0.215 0.000 2.191 58 E HA 0.640 4.990 4.350 0.000 0.000 0.274 58 E C -0.354 176.078 176.600 -0.280 0.000 0.948 58 E CA -0.863 55.390 56.400 -0.245 0.000 0.802 58 E CB 0.864 30.452 29.700 -0.187 0.000 1.137 58 E HN 0.702 nan 8.360 nan 0.000 0.397 59 I N -0.744 119.622 120.570 -0.340 0.000 3.264 59 I HA 0.435 4.605 4.170 0.000 0.000 0.315 59 I C -0.902 175.015 176.117 -0.334 0.000 1.154 59 I CA -1.044 60.077 61.300 -0.299 0.000 0.962 59 I CB 2.231 39.988 38.000 -0.405 0.000 1.265 59 I HN 0.454 nan 8.210 nan 0.000 0.463 60 H N 2.616 121.650 119.070 -0.060 0.000 2.724 60 H HA 0.589 5.145 4.556 0.000 0.000 0.278 60 H C -0.239 175.017 175.328 -0.119 0.000 1.159 60 H CA -0.315 55.700 56.048 -0.054 0.000 1.254 60 H CB 1.253 31.024 29.762 0.014 0.000 1.412 60 H HN 0.789 nan 8.280 nan 0.000 0.488 61 A N 4.013 126.796 122.820 -0.061 0.000 2.340 61 A HA 0.507 4.827 4.320 0.000 0.000 0.268 61 A C 0.261 177.782 177.584 -0.104 0.000 1.100 61 A CA -0.443 51.550 52.037 -0.073 0.000 0.803 61 A CB 0.524 19.488 19.000 -0.060 0.000 1.043 61 A HN 0.692 nan 8.150 nan 0.000 0.488 62 M N 2.468 121.974 119.600 -0.157 0.000 2.125 62 M HA 0.369 4.849 4.480 0.000 0.000 0.321 62 M C -0.049 176.109 176.300 -0.236 0.000 0.983 62 M CA -0.220 54.938 55.300 -0.236 0.000 0.934 62 M CB 1.959 34.361 32.600 -0.330 0.000 1.542 62 M HN 0.896 nan 8.290 nan 0.000 0.424 63 T N -0.653 113.749 114.554 -0.254 0.000 2.907 63 T HA 0.732 5.082 4.350 0.000 0.000 0.290 63 T C -0.903 173.622 174.700 -0.292 0.000 1.066 63 T CA -0.682 61.298 62.100 -0.200 0.000 1.012 63 T CB 1.427 70.269 68.868 -0.044 0.000 1.184 63 T HN 0.275 nan 8.240 nan 0.000 0.522 64 F N 1.923 121.893 119.950 0.033 0.000 2.388 64 F HA 0.486 5.013 4.527 0.000 0.000 0.358 64 F C 0.807 176.649 175.800 0.070 0.000 1.122 64 F CA -0.718 57.314 58.000 0.054 0.000 1.056 64 F CB 0.667 39.751 39.000 0.140 0.000 1.155 64 F HN 0.703 nan 8.300 nan 0.000 0.461 65 N N 2.201 121.026 118.700 0.209 0.000 2.776 65 N HA -0.188 4.553 4.740 0.000 0.000 0.250 65 N C 1.071 176.645 175.510 0.107 0.000 1.112 65 N CA 1.233 54.373 53.050 0.150 0.000 0.733 65 N CB -1.245 37.349 38.487 0.178 0.000 1.097 65 N HN 1.084 nan 8.380 nan 0.000 0.558 66 G N -1.770 107.071 108.800 0.069 0.000 2.166 66 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 66 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 66 G C 0.075 175.005 174.900 0.050 0.000 0.986 66 G CA 1.240 46.365 45.100 0.042 0.000 0.683 66 G HN 1.494 nan 8.290 nan 0.000 0.527 67 S N -1.809 113.940 115.700 0.082 0.000 2.599 67 S HA 0.815 5.285 4.470 0.000 0.000 0.294 67 S C -0.778 173.876 174.600 0.089 0.000 1.094 67 S CA -0.560 57.687 58.200 0.078 0.000 0.931 67 S CB 3.221 66.480 63.200 0.099 0.000 1.093 67 S HN 1.001 nan 8.310 nan 0.000 0.488 68 V N 3.379 123.330 119.914 0.061 0.000 2.409 68 V HA 0.522 4.642 4.120 0.000 0.000 0.290 68 V C -2.137 173.956 176.094 -0.002 0.000 1.017 68 V CA -1.680 60.654 62.300 0.057 0.000 0.841 68 V CB 1.563 33.443 31.823 0.095 0.000 1.003 68 V HN 0.872 nan 8.190 nan 0.000 0.426 69 P HA 0.246 nan 4.420 nan 0.000 0.279 69 P C 0.303 177.694 177.300 0.153 0.000 1.282 69 P CA -0.007 63.111 63.100 0.029 0.000 0.788 69 P CB 1.042 32.703 31.700 -0.066 0.000 1.139 70 G N -0.005 108.944 108.800 0.249 0.000 2.634 70 G HA2 0.340 4.300 3.960 0.000 0.000 0.255 70 G HA3 0.340 4.300 3.960 0.000 0.000 0.255 70 G C -2.274 172.842 174.900 0.360 0.000 1.205 70 G CA -1.158 44.159 45.100 0.363 0.000 0.884 70 G HN 0.426 nan 8.290 nan 0.000 0.549 71 P HA 0.086 nan 4.420 nan 0.000 0.269 71 P C -0.444 177.033 177.300 0.295 0.000 1.215 71 P CA -0.437 62.864 63.100 0.334 0.000 0.780 71 P CB 1.210 33.087 31.700 0.295 0.000 0.898 72 L N 3.342 124.688 121.223 0.205 0.000 2.313 72 L HA 0.274 4.614 4.340 0.000 0.000 0.282 72 L C 0.161 177.128 176.870 0.162 0.000 1.092 72 L CA 0.088 54.901 54.840 -0.044 0.000 0.831 72 L CB -0.098 41.825 42.059 -0.227 0.000 1.159 72 L HN 0.298 nan 8.230 nan 0.000 0.442 73 M N 5.058 124.739 119.600 0.135 0.000 2.318 73 M HA 0.536 5.016 4.480 0.000 0.000 0.347 73 M C -0.906 175.491 176.300 0.161 0.000 1.175 73 M CA -0.628 54.796 55.300 0.208 0.000 1.075 73 M CB 1.797 34.196 32.600 -0.335 0.000 1.614 73 M HN 0.311 nan 8.290 nan 0.000 0.456 74 V N 3.388 123.537 119.914 0.391 0.000 2.638 74 V HA 0.815 4.935 4.120 0.000 0.000 0.306 74 V C -0.412 175.804 176.094 0.203 0.000 1.052 74 V CA -0.706 61.631 62.300 0.062 0.000 0.885 74 V CB 1.899 33.487 31.823 -0.391 0.000 0.999 74 V HN 0.797 nan 8.190 nan 0.000 0.424 75 V N 1.582 121.510 119.914 0.023 0.000 3.181 75 V HA 0.715 4.836 4.120 0.000 0.000 0.307 75 V C -1.359 174.642 176.094 -0.154 0.000 1.310 75 V CA -0.915 61.412 62.300 0.045 0.000 1.067 75 V CB 2.303 34.167 31.823 0.069 0.000 1.081 75 V HN 0.849 nan 8.190 nan 0.000 0.453 76 H N 0.016 119.127 119.070 0.067 0.000 2.529 76 H HA 0.563 5.120 4.556 0.000 0.000 0.348 76 H C -0.170 175.176 175.328 0.030 0.000 1.152 76 H CA -0.009 56.072 56.048 0.056 0.000 1.202 76 H CB 1.630 31.422 29.762 0.050 0.000 1.562 76 H HN 0.982 nan 8.280 nan 0.000 0.515 77 E N 1.730 122.017 120.200 0.146 0.000 2.765 77 E HA -0.242 4.108 4.350 0.000 0.000 0.256 77 E C -0.361 176.268 176.600 0.049 0.000 0.935 77 E CA 0.845 57.295 56.400 0.084 0.000 0.954 77 E CB -0.116 29.642 29.700 0.097 0.000 0.908 77 E HN 0.886 nan 8.360 nan 0.000 0.500 78 N N 2.003 120.689 118.700 -0.023 0.000 2.979 78 N HA -0.164 4.576 4.740 0.000 0.000 0.234 78 N C -1.056 174.397 175.510 -0.095 0.000 0.938 78 N CA 0.690 53.694 53.050 -0.076 0.000 0.961 78 N CB -0.498 37.980 38.487 -0.014 0.000 1.089 78 N HN 0.536 nan 8.380 nan 0.000 0.576 79 D N -0.496 119.864 120.400 -0.066 0.000 2.411 79 D HA 0.249 4.889 4.640 0.000 0.000 0.251 79 D C -0.219 175.972 176.300 -0.181 0.000 1.201 79 D CA 0.329 54.325 54.000 -0.007 0.000 0.996 79 D CB 0.413 41.243 40.800 0.049 0.000 1.101 79 D HN 0.029 nan 8.370 nan 0.000 0.504 80 Y N -0.242 119.985 120.300 -0.122 0.000 2.331 80 Y HA 0.300 4.850 4.550 0.000 0.000 0.338 80 Y C 0.062 175.776 175.900 -0.309 0.000 0.992 80 Y CA -0.738 57.230 58.100 -0.220 0.000 1.121 80 Y CB 1.505 39.873 38.460 -0.153 0.000 1.184 80 Y HN -0.088 nan 8.280 nan 0.000 0.469 81 V N 4.063 123.647 119.914 -0.551 0.000 2.368 81 V HA 0.192 4.312 4.120 0.000 0.000 0.266 81 V C -0.138 175.657 176.094 -0.498 0.000 1.045 81 V CA -0.694 61.218 62.300 -0.647 0.000 0.899 81 V CB 0.972 31.976 31.823 -1.366 0.000 1.006 81 V HN 0.709 nan 8.190 nan 0.000 0.470 82 E N 4.478 124.576 120.200 -0.170 0.000 2.114 82 E HA 0.492 4.842 4.350 0.000 0.000 0.266 82 E C -1.295 175.290 176.600 -0.025 0.000 0.896 82 E CA -0.750 55.591 56.400 -0.098 0.000 0.750 82 E CB 1.507 31.183 29.700 -0.040 0.000 1.121 82 E HN 0.589 nan 8.360 nan 0.000 0.413 83 L N 4.420 125.604 121.223 -0.065 0.000 2.307 83 L HA 0.501 4.842 4.340 0.000 0.000 0.284 83 L C -1.064 175.826 176.870 0.034 0.000 1.023 83 L CA -0.498 54.340 54.840 -0.003 0.000 0.810 83 L CB 1.301 43.322 42.059 -0.063 0.000 1.231 83 L HN 0.374 nan 8.230 nan 0.000 0.423 84 R N 4.686 125.220 120.500 0.056 0.000 2.215 84 R HA 0.439 4.780 4.340 0.000 0.000 0.336 84 R C -1.505 174.838 176.300 0.071 0.000 0.996 84 R CA -0.717 55.416 56.100 0.054 0.000 0.847 84 R CB 0.812 31.137 30.300 0.043 0.000 1.127 84 R HN 0.670 nan 8.270 nan 0.000 0.465 85 L N 6.049 127.321 121.223 0.082 0.000 2.272 85 L HA 0.542 4.882 4.340 0.000 0.000 0.289 85 L C -0.690 176.239 176.870 0.098 0.000 1.032 85 L CA -0.233 54.671 54.840 0.107 0.000 0.810 85 L CB 1.039 43.180 42.059 0.136 0.000 1.205 85 L HN 0.507 nan 8.230 nan 0.000 0.422 86 I N 4.715 125.343 120.570 0.097 0.000 2.404 86 I HA 0.379 4.549 4.170 0.000 0.000 0.293 86 I C -0.358 175.805 176.117 0.077 0.000 0.992 86 I CA -0.540 60.807 61.300 0.078 0.000 1.149 86 I CB 1.620 39.658 38.000 0.064 0.000 1.315 86 I HN 0.558 nan 8.210 nan 0.000 0.446 87 N N 8.407 127.155 118.700 0.079 0.000 2.776 87 N HA 0.343 5.083 4.740 0.000 0.000 0.245 87 N C -2.672 172.881 175.510 0.071 0.000 1.121 87 N CA -2.218 50.884 53.050 0.087 0.000 0.852 87 N CB 1.167 39.740 38.487 0.144 0.000 1.142 87 N HN 0.204 nan 8.380 nan 0.000 0.514 88 P HA 0.064 nan 4.420 nan 0.000 0.267 88 P C -0.052 177.276 177.300 0.046 0.000 1.200 88 P CA -0.015 63.112 63.100 0.044 0.000 0.772 88 P CB 0.885 32.606 31.700 0.035 0.000 0.855 89 D N -0.050 120.374 120.400 0.039 0.000 2.403 89 D HA -0.139 4.501 4.640 0.000 0.000 0.227 89 D C 1.192 177.513 176.300 0.034 0.000 0.995 89 D CA 1.123 55.145 54.000 0.036 0.000 0.928 89 D CB -1.024 39.794 40.800 0.029 0.000 0.887 89 D HN 0.372 nan 8.370 nan 0.000 0.529 90 T N -3.847 110.727 114.554 0.034 0.000 3.085 90 T HA -0.017 4.333 4.350 0.000 0.000 0.263 90 T C 0.870 175.592 174.700 0.036 0.000 1.127 90 T CA -0.274 61.845 62.100 0.031 0.000 1.103 90 T CB -0.205 68.679 68.868 0.027 0.000 0.921 90 T HN -0.009 nan 8.240 nan 0.000 0.510 91 N N 1.025 119.752 118.700 0.046 0.000 2.434 91 N HA 0.353 5.093 4.740 0.000 0.000 0.266 91 N C 0.747 176.292 175.510 0.058 0.000 1.223 91 N CA -0.165 52.922 53.050 0.062 0.000 0.972 91 N CB 1.452 39.999 38.487 0.100 0.000 1.207 91 N HN 0.060 nan 8.380 nan 0.000 0.525 92 T N -0.305 114.285 114.554 0.061 0.000 3.026 92 T HA 0.299 4.649 4.350 0.000 0.000 0.245 92 T C 0.876 175.592 174.700 0.027 0.000 1.004 92 T CA 0.100 62.222 62.100 0.038 0.000 1.069 92 T CB 0.312 69.194 68.868 0.024 0.000 1.005 92 T HN 0.206 nan 8.240 nan 0.000 0.472 93 L N 1.286 122.522 121.223 0.022 0.000 2.431 93 L HA 0.609 4.949 4.340 0.000 0.000 0.260 93 L C -0.222 176.504 176.870 -0.240 0.000 1.098 93 L CA -1.036 53.752 54.840 -0.087 0.000 0.800 93 L CB 0.774 42.755 42.059 -0.130 0.000 1.210 93 L HN 0.142 nan 8.230 nan 0.000 0.465 94 L N 0.180 121.235 121.223 -0.280 0.000 2.357 94 L HA 0.473 4.813 4.340 0.000 0.000 0.273 94 L C -0.783 175.760 176.870 -0.544 0.000 1.080 94 L CA -0.199 54.491 54.840 -0.250 0.000 0.803 94 L CB 0.720 42.711 42.059 -0.113 0.000 1.174 94 L HN 0.492 nan 8.230 nan 0.000 0.443 95 H N 2.972 122.058 119.070 0.027 0.000 2.865 95 H HA 0.409 4.965 4.556 0.000 0.000 0.372 95 H C -1.303 174.033 175.328 0.014 0.000 1.173 95 H CA -0.888 55.161 56.048 0.002 0.000 1.147 95 H CB 2.101 31.881 29.762 0.030 0.000 1.805 95 H HN 0.578 nan 8.280 nan 0.000 0.553 96 N N 1.603 120.386 118.700 0.139 0.000 2.747 96 N HA 0.128 4.868 4.740 0.000 0.000 0.262 96 N C -1.336 174.243 175.510 0.116 0.000 1.261 96 N CA -0.312 52.800 53.050 0.102 0.000 0.809 96 N CB 0.814 39.324 38.487 0.038 0.000 1.450 96 N HN 0.599 nan 8.380 nan 0.000 0.560 97 I N 1.349 122.007 120.570 0.146 0.000 2.692 97 I HA 0.149 4.319 4.170 0.000 0.000 0.284 97 I C -0.491 175.593 176.117 -0.056 0.000 1.159 97 I CA 0.451 61.789 61.300 0.065 0.000 1.423 97 I CB 0.458 38.457 38.000 -0.002 0.000 1.380 97 I HN 0.509 nan 8.210 nan 0.000 0.580 98 D N 7.326 127.581 120.400 -0.242 0.000 2.629 98 D HA 0.285 4.925 4.640 0.000 0.000 0.250 98 D C -1.550 174.481 176.300 -0.448 0.000 1.126 98 D CA -0.320 53.516 54.000 -0.273 0.000 0.852 98 D CB 1.128 41.719 40.800 -0.348 0.000 1.335 98 D HN 0.204 nan 8.370 nan 0.000 0.518 99 F N 2.585 122.387 119.950 -0.246 0.000 2.388 99 F HA 0.280 4.807 4.527 0.000 0.000 0.358 99 F C 1.757 177.439 175.800 -0.196 0.000 1.122 99 F CA -0.576 57.261 58.000 -0.272 0.000 1.056 99 F CB 1.368 40.067 39.000 -0.502 0.000 1.155 99 F HN 0.491 nan 8.300 nan 0.000 0.461 100 H N 1.818 120.869 119.070 -0.031 0.000 2.545 100 H HA -0.054 4.502 4.556 0.000 0.000 0.282 100 H C 1.722 176.988 175.328 -0.103 0.000 1.020 100 H CA 0.557 56.616 56.048 0.019 0.000 1.243 100 H CB 0.511 30.384 29.762 0.185 0.000 1.377 100 H HN 0.726 nan 8.280 nan 0.000 0.581 101 A N 0.818 123.473 122.820 -0.274 0.000 2.178 101 A HA 0.360 4.680 4.320 0.000 0.000 0.211 101 A C 1.309 178.458 177.584 -0.724 0.000 1.157 101 A CA 0.328 51.791 52.037 -0.956 0.000 0.780 101 A CB 0.121 18.533 19.000 -0.979 0.000 0.828 101 A HN 0.294 nan 8.150 nan 0.000 0.476 102 A N -0.615 121.738 122.820 -0.778 0.000 2.279 102 A HA 0.608 4.928 4.320 0.000 0.000 0.303 102 A C 0.042 177.410 177.584 -0.359 0.000 1.108 102 A CA -0.131 51.394 52.037 -0.853 0.000 0.830 102 A CB 0.334 18.577 19.000 -1.262 0.000 1.106 102 A HN 0.135 nan 8.150 nan 0.000 0.493 103 T N 0.914 115.334 114.554 -0.224 0.000 2.779 103 T HA 0.633 4.983 4.350 0.000 0.000 0.280 103 T C 0.348 175.004 174.700 -0.073 0.000 0.987 103 T CA 0.821 62.853 62.100 -0.112 0.000 0.966 103 T CB 0.862 69.690 68.868 -0.066 0.000 0.933 103 T HN 2.187 nan 8.240 nan 0.000 0.442 104 G N 2.143 110.909 108.800 -0.056 0.000 2.814 104 G HA2 0.291 4.251 3.960 0.000 0.000 0.677 104 G HA3 0.291 4.251 3.960 0.000 0.000 0.677 104 G C 0.419 175.302 174.900 -0.029 0.000 1.429 104 G CA -0.249 44.833 45.100 -0.030 0.000 0.868 104 G HN 1.992 nan 8.290 nan 0.000 0.553 105 A N -0.856 121.958 122.820 -0.011 0.000 2.905 105 A HA 0.086 4.407 4.320 0.000 0.000 0.260 105 A C 1.322 178.904 177.584 -0.004 0.000 1.398 105 A CA 1.399 53.435 52.037 -0.001 0.000 0.840 105 A CB -1.921 17.084 19.000 0.008 0.000 1.059 105 A HN 2.636 nan 8.150 nan 0.000 0.647 106 L N -4.077 117.141 121.223 -0.009 0.000 3.597 106 L HA -0.215 4.125 4.340 0.000 0.000 0.440 106 L C 1.464 178.325 176.870 -0.016 0.000 1.277 106 L CA 0.771 55.608 54.840 -0.005 0.000 0.852 106 L CB -1.826 40.238 42.059 0.009 0.000 1.708 106 L HN 2.360 nan 8.230 nan 0.000 0.885 107 G N -1.130 107.643 108.800 -0.045 0.000 2.225 107 G HA2 0.007 3.967 3.960 0.000 0.000 0.267 107 G HA3 0.007 3.967 3.960 0.000 0.000 0.267 107 G C 1.221 176.090 174.900 -0.052 0.000 1.024 107 G CA 0.844 45.897 45.100 -0.079 0.000 0.784 107 G HN 1.883 nan 8.290 nan 0.000 0.507 108 G N -1.869 106.918 108.800 -0.022 0.000 2.217 108 G HA2 0.128 4.089 3.960 0.000 0.000 0.246 108 G HA3 0.128 4.089 3.960 0.000 0.000 0.246 108 G C 1.365 176.292 174.900 0.046 0.000 0.990 108 G CA 1.003 46.127 45.100 0.039 0.000 0.627 108 G HN 2.063 nan 8.290 nan 0.000 0.522 109 G N -0.156 108.656 108.800 0.020 0.000 3.455 109 G HA2 0.640 4.600 3.960 0.000 0.000 0.250 109 G HA3 0.640 4.600 3.960 0.000 0.000 0.250 109 G C 0.742 175.656 174.900 0.024 0.000 1.071 109 G CA 1.528 46.641 45.100 0.022 0.000 1.812 109 G HN 1.654 nan 8.290 nan 0.000 0.643 110 A N -0.272 122.565 122.820 0.028 0.000 2.726 110 A HA 0.347 4.667 4.320 0.000 0.000 0.192 110 A C 1.359 178.960 177.584 0.028 0.000 1.412 110 A CA -0.009 52.043 52.037 0.024 0.000 1.073 110 A CB 0.050 19.061 19.000 0.018 0.000 1.331 110 A HN 0.320 nan 8.150 nan 0.000 0.537 111 L N -0.489 120.756 121.223 0.038 0.000 2.519 111 L HA 0.130 4.470 4.340 0.000 0.000 0.194 111 L C 1.863 178.763 176.870 0.050 0.000 1.072 111 L CA 1.234 56.099 54.840 0.041 0.000 0.845 111 L CB -0.372 41.715 42.059 0.046 0.000 1.138 111 L HN 0.355 nan 8.230 nan 0.000 0.487 112 T N -1.101 113.491 114.554 0.065 0.000 4.096 112 T HA -0.017 4.333 4.350 0.000 0.000 0.241 112 T C 0.349 175.096 174.700 0.077 0.000 0.869 112 T CA -0.008 62.139 62.100 0.079 0.000 0.909 112 T CB -0.661 68.271 68.868 0.106 0.000 1.260 112 T HN 0.121 nan 8.240 nan 0.000 0.692 113 Q N 1.677 121.512 119.800 0.058 0.000 2.314 113 Q HA 0.469 4.809 4.340 0.000 0.000 0.257 113 Q C -0.622 175.411 176.000 0.055 0.000 0.975 113 Q CA -0.623 55.210 55.803 0.049 0.000 0.933 113 Q CB 0.893 29.648 28.738 0.029 0.000 1.195 113 Q HN 0.613 nan 8.270 nan 0.000 0.426 114 V N 1.464 121.421 119.914 0.072 0.000 2.577 114 V HA 0.576 4.696 4.120 0.000 0.000 0.303 114 V C -0.461 175.676 176.094 0.072 0.000 1.042 114 V CA -1.141 61.206 62.300 0.077 0.000 0.872 114 V CB 1.735 33.620 31.823 0.103 0.000 0.998 114 V HN 0.644 nan 8.190 nan 0.000 0.423 115 N N 3.595 122.325 118.700 0.050 0.000 2.434 115 N HA 0.516 5.256 4.740 0.000 0.000 0.266 115 N C -2.746 172.800 175.510 0.060 0.000 1.223 115 N CA -1.491 51.582 53.050 0.038 0.000 0.972 115 N CB 1.562 40.062 38.487 0.022 0.000 1.207 115 N HN 0.444 nan 8.380 nan 0.000 0.525 116 P HA 0.039 nan 4.420 nan 0.000 0.264 116 P C 0.622 177.951 177.300 0.049 0.000 1.183 116 P CA 0.859 63.997 63.100 0.064 0.000 0.763 116 P CB 0.285 32.017 31.700 0.052 0.000 0.807 117 G N 1.444 110.274 108.800 0.050 0.000 2.175 117 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 117 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 117 G C 0.047 174.971 174.900 0.040 0.000 0.982 117 G CA -0.173 44.951 45.100 0.039 0.000 0.641 117 G HN 0.547 nan 8.290 nan 0.000 0.527 118 E N 0.263 120.492 120.200 0.048 0.000 2.281 118 E HA 0.670 5.020 4.350 0.000 0.000 0.257 118 E C 0.071 176.704 176.600 0.056 0.000 0.971 118 E CA -0.488 55.941 56.400 0.047 0.000 0.839 118 E CB 1.301 31.028 29.700 0.046 0.000 1.238 118 E HN 0.617 nan 8.360 nan 0.000 0.412 119 E N -0.428 119.804 120.200 0.053 0.000 2.430 119 E HA 0.576 4.926 4.350 0.000 0.000 0.279 119 E C -1.300 175.332 176.600 0.055 0.000 1.003 119 E CA -0.855 55.580 56.400 0.059 0.000 0.801 119 E CB 2.337 32.067 29.700 0.051 0.000 1.313 119 E HN 0.364 nan 8.360 nan 0.000 0.459 120 T N -0.305 114.285 114.554 0.061 0.000 2.853 120 T HA 0.411 4.762 4.350 0.000 0.000 0.311 120 T C -1.607 173.126 174.700 0.054 0.000 1.307 120 T CA -0.336 61.797 62.100 0.055 0.000 1.019 120 T CB 2.119 71.025 68.868 0.062 0.000 1.264 120 T HN 0.560 nan 8.240 nan 0.000 0.497 121 T N 2.982 117.562 114.554 0.044 0.000 2.797 121 T HA 0.717 5.067 4.350 0.000 0.000 0.279 121 T C -1.330 173.395 174.700 0.042 0.000 0.991 121 T CA -0.600 61.522 62.100 0.037 0.000 0.979 121 T CB 0.880 69.761 68.868 0.022 0.000 0.943 121 T HN 0.498 nan 8.240 nan 0.000 0.444 122 L N 4.709 125.957 121.223 0.042 0.000 2.362 122 L HA 0.764 5.104 4.340 0.000 0.000 0.275 122 L C -0.483 176.397 176.870 0.016 0.000 0.998 122 L CA -0.500 54.373 54.840 0.056 0.000 0.820 122 L CB 1.722 43.840 42.059 0.098 0.000 1.270 122 L HN 0.780 nan 8.230 nan 0.000 0.415 123 R N 4.355 124.882 120.500 0.045 0.000 2.574 123 R HA 0.739 5.079 4.340 0.000 0.000 0.288 123 R C -1.913 174.445 176.300 0.097 0.000 1.004 123 R CA -0.504 55.592 56.100 -0.006 0.000 0.895 123 R CB 1.386 31.692 30.300 0.009 0.000 1.191 123 R HN 0.592 nan 8.270 nan 0.000 0.444 124 F N 0.496 120.402 119.950 -0.075 0.000 2.668 124 F HA 0.487 5.014 4.527 0.000 0.000 0.309 124 F C -1.601 174.071 175.800 -0.214 0.000 1.117 124 F CA -1.213 56.719 58.000 -0.114 0.000 0.951 124 F CB 1.336 40.225 39.000 -0.185 0.000 1.323 124 F HN 0.314 nan 8.300 nan 0.000 0.451 125 K N 2.025 122.344 120.400 -0.134 0.000 2.227 125 K HA 0.721 5.041 4.320 0.000 0.000 0.280 125 K C -0.413 176.084 176.600 -0.171 0.000 1.041 125 K CA -0.557 55.413 56.287 -0.529 0.000 0.905 125 K CB 1.402 33.491 32.500 -0.684 0.000 1.068 125 K HN 0.962 nan 8.250 nan 0.000 0.470 126 A N 3.942 126.611 122.820 -0.251 0.000 2.990 126 A HA 0.061 4.381 4.320 0.000 0.000 0.282 126 A C 1.067 178.595 177.584 -0.095 0.000 1.688 126 A CA -0.214 51.766 52.037 -0.096 0.000 1.391 126 A CB -0.736 18.195 19.000 -0.115 0.000 1.112 126 A HN 0.931 nan 8.150 nan 0.000 0.588 127 T N -1.263 113.241 114.554 -0.083 0.000 3.055 127 T HA 0.065 4.415 4.350 0.000 0.000 0.265 127 T C 0.623 175.325 174.700 0.003 0.000 1.111 127 T CA 0.886 62.956 62.100 -0.050 0.000 1.118 127 T CB -0.224 68.616 68.868 -0.047 0.000 0.909 127 T HN 0.512 nan 8.240 nan 0.000 0.501 128 K N 2.765 123.176 120.400 0.018 0.000 2.413 128 K HA 0.445 4.766 4.320 0.000 0.000 0.257 128 K C -2.953 173.792 176.600 0.241 0.000 0.946 128 K CA -2.493 53.872 56.287 0.131 0.000 0.823 128 K CB 2.171 34.794 32.500 0.207 0.000 1.109 128 K HN 0.115 nan 8.250 nan 0.000 0.427 129 P HA 0.252 nan 4.420 nan 0.000 0.275 129 P C -0.076 177.249 177.300 0.043 0.000 1.227 129 P CA 0.124 63.356 63.100 0.219 0.000 0.781 129 P CB 1.433 33.268 31.700 0.225 0.000 0.906 130 G N 0.744 109.469 108.800 -0.125 0.000 2.369 130 G HA2 0.256 4.216 3.960 0.000 0.000 0.295 130 G HA3 0.256 4.216 3.960 0.000 0.000 0.295 130 G C -1.165 173.395 174.900 -0.566 0.000 1.298 130 G CA -0.302 44.157 45.100 -1.069 0.000 0.940 130 G HN 0.526 nan 8.290 nan 0.000 0.536 131 V N -1.915 117.559 119.914 -0.734 0.000 2.398 131 V HA 0.907 5.027 4.120 0.000 0.000 0.286 131 V C -0.445 175.409 176.094 -0.399 0.000 1.026 131 V CA -1.000 61.129 62.300 -0.285 0.000 0.868 131 V CB 0.735 32.462 31.823 -0.160 0.000 0.982 131 V HN 0.785 nan 8.190 nan 0.000 0.443 132 F N 2.297 122.216 119.950 -0.052 0.000 2.579 132 F HA 0.771 5.298 4.527 0.000 0.000 0.324 132 F C 0.203 175.986 175.800 -0.029 0.000 1.058 132 F CA -1.136 56.869 58.000 0.009 0.000 0.944 132 F CB 2.083 41.121 39.000 0.063 0.000 1.245 132 F HN 0.374 nan 8.300 nan 0.000 0.477 133 V N 1.749 121.746 119.914 0.139 0.000 2.617 133 V HA 0.371 4.492 4.120 0.000 0.000 0.298 133 V C -1.020 174.891 176.094 -0.305 0.000 1.048 133 V CA -0.615 61.605 62.300 -0.134 0.000 0.964 133 V CB 1.282 33.017 31.823 -0.147 0.000 1.004 133 V HN 0.638 nan 8.190 nan 0.000 0.466 134 Y N 2.818 122.902 120.300 -0.360 0.000 2.512 134 Y HA 0.911 5.461 4.550 0.000 0.000 0.348 134 Y C -0.617 175.025 175.900 -0.430 0.000 0.990 134 Y CA -1.509 56.187 58.100 -0.673 0.000 1.033 134 Y CB 1.357 39.124 38.460 -1.155 0.000 1.259 134 Y HN 0.887 nan 8.280 nan 0.000 0.461 135 H N -0.367 118.642 119.070 -0.103 0.000 2.917 135 H HA 0.504 5.060 4.556 0.000 0.000 0.299 135 H C -1.647 173.785 175.328 0.175 0.000 1.418 135 H CA -1.512 54.599 56.048 0.103 0.000 1.138 135 H CB 0.624 30.391 29.762 0.008 0.000 1.830 135 H HN 1.044 nan 8.280 nan 0.000 0.514 136 C N 0.894 120.483 119.300 0.482 0.000 2.601 136 C HA 0.752 5.212 4.460 0.000 0.000 0.409 136 C C 0.778 175.955 174.990 0.312 0.000 1.293 136 C CA 0.767 59.984 59.018 0.331 0.000 2.101 136 C CB -0.692 27.206 27.740 0.263 0.000 2.639 136 C HN 0.855 nan 8.230 nan 0.000 0.592 137 A N 6.505 129.410 122.820 0.142 0.000 3.453 137 A HA 0.438 4.758 4.320 0.000 0.000 0.262 137 A C -2.652 174.945 177.584 0.022 0.000 1.026 137 A CA -0.613 51.498 52.037 0.122 0.000 0.938 137 A CB 0.247 19.321 19.000 0.124 0.000 1.246 137 A HN 0.754 nan 8.150 nan 0.000 0.546 138 P HA 0.262 nan 4.420 nan 0.000 0.286 138 P C -0.260 177.013 177.300 -0.044 0.000 1.269 138 P CA 0.030 63.056 63.100 -0.122 0.000 0.787 138 P CB 1.221 32.708 31.700 -0.356 0.000 0.920 139 E N 2.768 122.959 120.200 -0.015 0.000 2.729 139 E HA 0.175 4.526 4.350 0.000 0.000 0.246 139 E C 1.491 178.104 176.600 0.022 0.000 0.984 139 E CA 1.898 58.304 56.400 0.010 0.000 0.951 139 E CB -0.959 28.744 29.700 0.005 0.000 0.914 139 E HN 0.791 nan 8.360 nan 0.000 0.509 140 G N 4.129 112.959 108.800 0.049 0.000 2.195 140 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 140 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 140 G C 0.535 175.527 174.900 0.153 0.000 0.984 140 G CA 0.450 45.593 45.100 0.071 0.000 0.633 140 G HN 0.527 nan 8.290 nan 0.000 0.525 141 M N 0.342 120.053 119.600 0.184 0.000 3.039 141 M HA 0.326 4.806 4.480 0.000 0.000 0.442 141 M C 1.588 178.087 176.300 0.331 0.000 1.408 141 M CA -0.288 55.245 55.300 0.388 0.000 0.804 141 M CB 0.954 33.913 32.600 0.599 0.000 1.471 141 M HN -0.022 nan 8.290 nan 0.000 0.516 142 V N 2.571 122.596 119.914 0.185 0.000 2.214 142 V HA -0.181 3.939 4.120 0.000 0.000 0.247 142 V C -0.180 176.022 176.094 0.181 0.000 1.051 142 V CA 2.462 64.853 62.300 0.152 0.000 1.003 142 V CB -1.574 30.321 31.823 0.120 0.000 0.635 142 V HN 0.348 nan 8.190 nan 0.000 0.447 143 P HA -0.232 nan 4.420 nan 0.000 0.216 143 P C 1.477 178.897 177.300 0.201 0.000 1.150 143 P CA 2.108 65.273 63.100 0.108 0.000 0.843 143 P CB -0.235 31.488 31.700 0.037 0.000 0.787 144 W N 1.281 122.632 121.300 0.086 0.000 2.355 144 W HA -0.161 4.499 4.660 0.000 0.000 0.309 144 W C 2.555 179.160 176.519 0.143 0.000 1.206 144 W CA 1.594 58.992 57.345 0.089 0.000 1.284 144 W CB -1.366 28.175 29.460 0.135 0.000 1.145 144 W HN 0.071 nan 8.180 nan 0.000 0.502 145 H N -1.174 117.885 119.070 -0.019 0.000 2.299 145 H HA -0.149 4.407 4.556 0.000 0.000 0.302 145 H C 2.232 177.516 175.328 -0.073 0.000 1.078 145 H CA 2.174 58.119 56.048 -0.171 0.000 1.323 145 H CB -0.630 29.112 29.762 -0.034 0.000 1.381 145 H HN -0.029 nan 8.280 nan 0.000 0.498 146 V N 1.115 121.112 119.914 0.139 0.000 2.332 146 V HA -0.232 3.888 4.120 0.000 0.000 0.248 146 V C 2.513 178.622 176.094 0.025 0.000 1.055 146 V CA 2.275 64.607 62.300 0.054 0.000 1.038 146 V CB -0.770 31.024 31.823 -0.048 0.000 0.651 146 V HN 0.628 nan 8.190 nan 0.000 0.450 147 T N -3.790 110.803 114.554 0.065 0.000 3.194 147 T HA 0.043 4.393 4.350 0.000 0.000 0.251 147 T C 1.335 176.142 174.700 0.178 0.000 1.132 147 T CA 0.878 63.049 62.100 0.118 0.000 1.028 147 T CB 0.122 69.138 68.868 0.246 0.000 0.976 147 T HN 0.321 nan 8.240 nan 0.000 0.535 148 S N 0.227 115.979 115.700 0.086 0.000 2.554 148 S HA 0.526 4.996 4.470 0.000 0.000 0.226 148 S C 1.593 176.284 174.600 0.151 0.000 0.980 148 S CA 0.009 58.279 58.200 0.116 0.000 0.939 148 S CB 0.280 63.346 63.200 -0.223 0.000 0.832 148 S HN 0.878 nan 8.310 nan 0.000 0.486 149 G N 1.581 110.432 108.800 0.085 0.000 2.179 149 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 149 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 149 G C 0.177 175.095 174.900 0.031 0.000 0.990 149 G CA -0.378 44.754 45.100 0.055 0.000 0.646 149 G HN 0.434 nan 8.290 nan 0.000 0.517 150 M N 1.860 121.465 119.600 0.008 0.000 3.237 150 M HA 0.339 4.819 4.480 0.000 0.000 0.266 150 M C 0.329 176.825 176.300 0.328 0.000 1.456 150 M CA 0.277 55.592 55.300 0.024 0.000 1.593 150 M CB -0.552 31.969 32.600 -0.131 0.000 1.129 150 M HN 0.599 nan 8.290 nan 0.000 0.547 151 N N -0.006 118.903 118.700 0.349 0.000 2.935 151 N HA 0.798 5.538 4.740 0.000 0.000 0.248 151 N C -0.950 174.507 175.510 -0.088 0.000 1.276 151 N CA -0.873 52.282 53.050 0.175 0.000 0.906 151 N CB 1.227 39.754 38.487 0.066 0.000 1.564 151 N HN 0.231 nan 8.380 nan 0.000 0.500 152 G N -0.647 107.702 108.800 -0.752 0.000 2.772 152 G HA2 0.922 4.882 3.960 0.000 0.000 0.284 152 G HA3 0.922 4.882 3.960 0.000 0.000 0.284 152 G C -1.754 172.522 174.900 -1.041 0.000 1.217 152 G CA -0.301 44.311 45.100 -0.814 0.000 0.831 152 G HN 1.097 nan 8.290 nan 0.000 0.523 153 A N -1.054 121.253 122.820 -0.855 0.000 2.594 153 A HA 0.803 5.123 4.320 0.000 0.000 0.291 153 A C -1.714 175.810 177.584 -0.100 0.000 1.105 153 A CA -0.490 51.269 52.037 -0.462 0.000 0.694 153 A CB 1.610 20.331 19.000 -0.466 0.000 1.291 153 A HN 1.495 nan 8.150 nan 0.000 0.410 154 I N 0.841 121.463 120.570 0.087 0.000 2.582 154 I HA 0.657 4.827 4.170 0.000 0.000 0.292 154 I C -0.988 175.197 176.117 0.113 0.000 1.066 154 I CA -0.967 60.414 61.300 0.136 0.000 1.053 154 I CB 1.665 39.823 38.000 0.263 0.000 1.241 154 I HN 0.850 nan 8.210 nan 0.000 0.421 155 M N 8.311 127.932 119.600 0.034 0.000 2.149 155 M HA 0.468 4.948 4.480 0.000 0.000 0.342 155 M C -1.764 174.578 176.300 0.069 0.000 1.068 155 M CA -0.607 54.727 55.300 0.057 0.000 0.991 155 M CB 1.327 33.912 32.600 -0.025 0.000 1.596 155 M HN 0.407 nan 8.290 nan 0.000 0.439 156 V N 7.144 127.160 119.914 0.170 0.000 2.277 156 V HA 0.310 4.430 4.120 0.000 0.000 0.269 156 V C 0.053 176.251 176.094 0.174 0.000 1.036 156 V CA -0.586 61.792 62.300 0.129 0.000 0.821 156 V CB 0.494 32.423 31.823 0.176 0.000 1.052 156 V HN 0.841 nan 8.190 nan 0.000 0.462 157 L N 6.744 127.976 121.223 0.016 0.000 2.439 157 L HA 0.325 4.665 4.340 0.000 0.000 0.269 157 L C -2.079 174.844 176.870 0.089 0.000 1.179 157 L CA -1.498 53.343 54.840 0.002 0.000 0.828 157 L CB 1.020 42.958 42.059 -0.201 0.000 1.106 157 L HN 0.355 nan 8.230 nan 0.000 0.467 158 P HA 0.098 nan 4.420 nan 0.000 0.271 158 P C 0.036 177.438 177.300 0.170 0.000 1.218 158 P CA -0.244 62.921 63.100 0.109 0.000 0.780 158 P CB 0.505 32.226 31.700 0.036 0.000 0.901 159 R N 1.641 122.230 120.500 0.149 0.000 2.200 159 R HA -0.139 4.202 4.340 0.000 0.000 0.234 159 R C 0.245 176.572 176.300 0.045 0.000 1.127 159 R CA 1.567 57.739 56.100 0.120 0.000 0.989 159 R CB -0.528 29.797 30.300 0.041 0.000 0.869 159 R HN 0.639 nan 8.270 nan 0.000 0.459 160 D N -0.807 119.615 120.400 0.036 0.000 2.772 160 D HA 0.232 4.872 4.640 0.000 0.000 0.272 160 D C 0.615 176.908 176.300 -0.012 0.000 1.314 160 D CA 0.074 54.073 54.000 -0.003 0.000 0.835 160 D CB 0.152 40.943 40.800 -0.015 0.000 1.080 160 D HN 0.192 nan 8.370 nan 0.000 0.482 161 G N 0.220 109.030 108.800 0.016 0.000 2.752 161 G HA2 -0.225 3.735 3.960 0.000 0.000 0.234 161 G HA3 -0.225 3.735 3.960 0.000 0.000 0.234 161 G C -0.406 174.413 174.900 -0.134 0.000 1.367 161 G CA -0.364 44.708 45.100 -0.047 0.000 0.879 161 G HN 0.400 nan 8.290 nan 0.000 0.563 162 L N 0.359 121.463 121.223 -0.198 0.000 2.436 162 L HA 0.550 4.890 4.340 0.000 0.000 0.265 162 L C 0.598 177.378 176.870 -0.149 0.000 1.168 162 L CA -0.477 54.197 54.840 -0.277 0.000 0.815 162 L CB 0.821 42.702 42.059 -0.298 0.000 1.109 162 L HN 0.456 nan 8.230 nan 0.000 0.462 163 K N 0.940 121.291 120.400 -0.081 0.000 2.385 163 K HA 0.384 4.704 4.320 0.000 0.000 0.248 163 K C -1.044 175.521 176.600 -0.058 0.000 0.955 163 K CA -0.837 55.408 56.287 -0.069 0.000 0.816 163 K CB 2.127 34.615 32.500 -0.021 0.000 1.250 163 K HN 0.561 nan 8.250 nan 0.000 0.434 164 D N -0.125 120.151 120.400 -0.206 0.000 2.478 164 D HA -0.033 4.607 4.640 0.000 0.000 0.274 164 D C 0.993 177.231 176.300 -0.104 0.000 1.234 164 D CA -0.293 53.515 54.000 -0.320 0.000 1.069 164 D CB 0.346 40.847 40.800 -0.498 0.000 1.113 164 D HN 0.511 nan 8.370 nan 0.000 0.571 165 E N 0.048 120.213 120.200 -0.059 0.000 2.333 165 E HA -0.233 4.117 4.350 0.000 0.000 0.198 165 E C 0.552 177.148 176.600 -0.007 0.000 1.007 165 E CA 1.055 57.447 56.400 -0.012 0.000 0.845 165 E CB -0.244 29.455 29.700 -0.002 0.000 0.766 165 E HN 0.519 nan 8.360 nan 0.000 0.507 166 K N -0.240 120.148 120.400 -0.021 0.000 2.397 166 K HA 0.228 4.548 4.320 0.000 0.000 0.202 166 K C 0.810 177.397 176.600 -0.021 0.000 1.022 166 K CA 0.349 56.627 56.287 -0.017 0.000 1.141 166 K CB 0.634 33.124 32.500 -0.017 0.000 0.857 166 K HN 0.273 nan 8.250 nan 0.000 0.514 167 G N 1.095 109.881 108.800 -0.023 0.000 2.179 167 G HA2 -0.241 3.720 3.960 0.000 0.000 0.260 167 G HA3 -0.241 3.720 3.960 0.000 0.000 0.260 167 G C -0.081 174.794 174.900 -0.042 0.000 0.977 167 G CA -0.021 45.067 45.100 -0.020 0.000 0.641 167 G HN 0.206 nan 8.290 nan 0.000 0.533 168 Q N 1.112 120.873 119.800 -0.065 0.000 2.261 168 Q HA 0.406 4.746 4.340 0.000 0.000 0.252 168 Q C -2.017 173.910 176.000 -0.122 0.000 0.915 168 Q CA -2.163 53.592 55.803 -0.081 0.000 0.915 168 Q CB 1.320 30.011 28.738 -0.078 0.000 1.204 168 Q HN 0.357 nan 8.270 nan 0.000 0.421 169 P HA 0.003 nan 4.420 nan 0.000 0.266 169 P C -0.662 176.526 177.300 -0.187 0.000 1.193 169 P CA 0.297 63.322 63.100 -0.126 0.000 0.770 169 P CB 0.664 32.311 31.700 -0.089 0.000 0.836 170 L N 2.689 123.783 121.223 -0.215 0.000 2.372 170 L HA 0.338 4.678 4.340 0.000 0.000 0.273 170 L C 0.211 177.048 176.870 -0.055 0.000 0.989 170 L CA -0.229 54.425 54.840 -0.309 0.000 0.841 170 L CB 1.901 43.578 42.059 -0.638 0.000 1.225 170 L HN 0.282 nan 8.230 nan 0.000 0.414 171 T N 1.754 116.351 114.554 0.072 0.000 2.797 171 T HA 0.521 4.871 4.350 0.000 0.000 0.279 171 T C -0.778 174.075 174.700 0.256 0.000 0.991 171 T CA -0.372 61.758 62.100 0.051 0.000 0.979 171 T CB 0.933 69.776 68.868 -0.042 0.000 0.943 171 T HN 0.309 nan 8.240 nan 0.000 0.444 172 Y N 0.229 120.649 120.300 0.201 0.000 2.420 172 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 172 Y C 0.463 176.352 175.900 -0.017 0.000 1.094 172 Y CA -1.494 56.622 58.100 0.026 0.000 1.126 172 Y CB 0.768 39.182 38.460 -0.076 0.000 1.217 172 Y HN 0.447 nan 8.280 nan 0.000 0.462 173 D N 0.915 121.402 120.400 0.144 0.000 2.277 173 D HA 0.082 4.722 4.640 0.000 0.000 0.209 173 D C -0.167 176.195 176.300 0.104 0.000 0.970 173 D CA 0.872 54.920 54.000 0.081 0.000 0.874 173 D CB 0.539 41.368 40.800 0.048 0.000 0.982 173 D HN 0.528 nan 8.370 nan 0.000 0.504 174 K N 0.322 120.782 120.400 0.101 0.000 2.477 174 K HA 0.598 4.918 4.320 0.000 0.000 0.255 174 K C -1.194 175.305 176.600 -0.170 0.000 0.952 174 K CA -0.654 55.605 56.287 -0.046 0.000 0.826 174 K CB 3.278 35.718 32.500 -0.099 0.000 1.331 174 K HN -0.115 nan 8.250 nan 0.000 0.437 175 I N 1.967 122.328 120.570 -0.349 0.000 2.569 175 I HA 0.417 4.587 4.170 0.000 0.000 0.290 175 I C -1.897 173.956 176.117 -0.441 0.000 1.088 175 I CA -0.707 60.351 61.300 -0.403 0.000 1.047 175 I CB 1.182 38.956 38.000 -0.376 0.000 1.237 175 I HN 0.566 nan 8.210 nan 0.000 0.421 176 Y N 6.446 126.706 120.300 -0.065 0.000 2.462 176 Y HA 0.411 4.961 4.550 0.000 0.000 0.346 176 Y C -1.092 174.783 175.900 -0.042 0.000 0.976 176 Y CA -0.684 57.353 58.100 -0.105 0.000 1.044 176 Y CB 1.781 40.116 38.460 -0.208 0.000 1.230 176 Y HN 0.425 nan 8.280 nan 0.000 0.455 177 Y N 2.896 123.188 120.300 -0.015 0.000 2.402 177 Y HA 0.644 5.194 4.550 0.000 0.000 0.332 177 Y C -1.376 174.424 175.900 -0.166 0.000 0.960 177 Y CA -1.822 56.234 58.100 -0.074 0.000 1.228 177 Y CB 0.704 39.140 38.460 -0.039 0.000 1.120 177 Y HN 0.352 nan 8.280 nan 0.000 0.491 178 V N 6.731 126.362 119.914 -0.472 0.000 2.304 178 V HA 0.488 4.608 4.120 0.000 0.000 0.269 178 V C 0.621 176.175 176.094 -0.898 0.000 1.036 178 V CA -0.439 61.411 62.300 -0.750 0.000 0.840 178 V CB 0.859 32.191 31.823 -0.818 0.000 1.036 178 V HN 0.981 nan 8.190 nan 0.000 0.466 179 G N 3.452 111.697 108.800 -0.926 0.000 2.325 179 G HA2 0.486 4.446 3.960 0.000 0.000 0.298 179 G HA3 0.486 4.446 3.960 0.000 0.000 0.298 179 G C -0.453 174.285 174.900 -0.270 0.000 1.134 179 G CA -0.299 44.447 45.100 -0.591 0.000 0.876 179 G HN 0.687 nan 8.290 nan 0.000 0.452 180 E N 1.166 121.311 120.200 -0.092 0.000 2.156 180 E HA 0.369 4.719 4.350 0.000 0.000 0.279 180 E C -0.637 175.946 176.600 -0.027 0.000 0.965 180 E CA -0.619 55.853 56.400 0.120 0.000 0.789 180 E CB 1.136 31.059 29.700 0.370 0.000 1.098 180 E HN 0.378 nan 8.360 nan 0.000 0.397 181 Q N 3.474 123.190 119.800 -0.141 0.000 2.333 181 Q HA 0.214 4.554 4.340 0.000 0.000 0.267 181 Q C -1.738 173.984 176.000 -0.464 0.000 1.012 181 Q CA -0.791 54.796 55.803 -0.361 0.000 0.824 181 Q CB 1.354 29.746 28.738 -0.577 0.000 1.290 181 Q HN 0.523 nan 8.270 nan 0.000 0.449 182 D N 3.238 123.391 120.400 -0.412 0.000 2.303 182 D HA 0.316 4.956 4.640 0.000 0.000 0.236 182 D C -0.914 175.125 176.300 -0.435 0.000 1.068 182 D CA -0.273 53.514 54.000 -0.355 0.000 0.830 182 D CB 0.545 41.247 40.800 -0.163 0.000 1.109 182 D HN 0.231 nan 8.370 nan 0.000 0.496 183 F N 1.108 120.915 119.950 -0.239 0.000 2.450 183 F HA 0.324 4.852 4.527 0.000 0.000 0.332 183 F C -0.299 175.295 175.800 -0.343 0.000 1.093 183 F CA -1.017 56.886 58.000 -0.161 0.000 1.003 183 F CB 1.453 40.363 39.000 -0.150 0.000 1.151 183 F HN 0.216 nan 8.300 nan 0.000 0.474 184 Y N 1.930 122.390 120.300 0.267 0.000 2.747 184 Y HA 0.402 4.952 4.550 0.000 0.000 0.362 184 Y C -0.324 175.676 175.900 0.168 0.000 1.026 184 Y CA -0.965 57.247 58.100 0.187 0.000 1.135 184 Y CB 0.531 39.071 38.460 0.133 0.000 1.175 184 Y HN 0.146 nan 8.280 nan 0.000 0.643 185 V N 5.491 125.533 119.914 0.213 0.000 2.421 185 V HA 0.082 4.202 4.120 0.000 0.000 0.271 185 V C -1.762 174.509 176.094 0.295 0.000 1.031 185 V CA -1.556 60.834 62.300 0.150 0.000 1.032 185 V CB 0.097 31.824 31.823 -0.161 0.000 1.009 185 V HN 0.383 nan 8.190 nan 0.000 0.477 186 P HA 0.207 nan 4.420 nan 0.000 0.271 186 P C -0.813 176.664 177.300 0.296 0.000 1.216 186 P CA -0.289 62.974 63.100 0.273 0.000 0.771 186 P CB 0.642 32.498 31.700 0.261 0.000 0.864 187 K N 1.408 121.933 120.400 0.207 0.000 2.259 187 K HA 0.442 4.762 4.320 0.000 0.000 0.249 187 K C -0.043 176.594 176.600 0.062 0.000 0.942 187 K CA -0.943 55.415 56.287 0.118 0.000 0.816 187 K CB 1.181 33.680 32.500 -0.001 0.000 1.155 187 K HN 0.316 nan 8.250 nan 0.000 0.428 188 D N 0.749 121.163 120.400 0.023 0.000 2.398 188 D HA -0.081 4.559 4.640 0.000 0.000 0.264 188 D C 0.851 177.148 176.300 -0.004 0.000 1.263 188 D CA -0.202 53.805 54.000 0.011 0.000 1.037 188 D CB 0.417 41.212 40.800 -0.008 0.000 1.101 188 D HN 0.686 nan 8.370 nan 0.000 0.551 189 E N -0.508 119.690 120.200 -0.004 0.000 2.077 189 E HA -0.100 4.250 4.350 0.000 0.000 0.193 189 E C 1.860 178.447 176.600 -0.022 0.000 0.989 189 E CA 1.857 58.252 56.400 -0.009 0.000 0.800 189 E CB -0.777 28.920 29.700 -0.005 0.000 0.746 189 E HN 0.525 nan 8.360 nan 0.000 0.452 190 A N -0.484 122.319 122.820 -0.027 0.000 2.248 190 A HA 0.214 4.534 4.320 0.000 0.000 0.210 190 A C 1.634 179.184 177.584 -0.056 0.000 1.174 190 A CA 1.070 53.085 52.037 -0.037 0.000 0.750 190 A CB -0.999 17.980 19.000 -0.035 0.000 0.780 190 A HN 0.498 nan 8.150 nan 0.000 0.478 191 G N -0.628 108.133 108.800 -0.065 0.000 2.160 191 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 191 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 191 G C -0.317 174.477 174.900 -0.176 0.000 1.022 191 G CA 0.144 45.181 45.100 -0.106 0.000 0.741 191 G HN 0.563 nan 8.290 nan 0.000 0.508 192 N N -0.376 118.239 118.700 -0.141 0.000 2.417 192 N HA 0.484 5.224 4.740 0.000 0.000 0.300 192 N C -0.368 175.076 175.510 -0.110 0.000 1.102 192 N CA -0.624 52.329 53.050 -0.162 0.000 0.886 192 N CB 0.876 39.318 38.487 -0.075 0.000 1.203 192 N HN 0.060 nan 8.380 nan 0.000 0.496 193 Y N 1.127 121.428 120.300 0.002 0.000 2.620 193 Y HA 0.013 4.564 4.550 0.000 0.000 0.330 193 Y C 1.114 176.989 175.900 -0.041 0.000 1.186 193 Y CA 0.392 58.496 58.100 0.007 0.000 1.467 193 Y CB 0.315 38.785 38.460 0.017 0.000 1.262 193 Y HN 0.126 nan 8.280 nan 0.000 0.550 194 K N 3.771 124.244 120.400 0.122 0.000 2.118 194 K HA 0.428 4.748 4.320 0.000 0.000 0.267 194 K C -0.436 176.001 176.600 -0.271 0.000 0.991 194 K CA -0.889 55.325 56.287 -0.121 0.000 0.916 194 K CB 1.235 33.622 32.500 -0.189 0.000 1.041 194 K HN 0.499 nan 8.250 nan 0.000 0.455 195 K N 1.500 121.646 120.400 -0.424 0.000 2.221 195 K HA 0.433 4.753 4.320 0.000 0.000 0.243 195 K C -1.184 175.055 176.600 -0.601 0.000 0.968 195 K CA -0.753 55.335 56.287 -0.332 0.000 0.846 195 K CB 1.131 33.541 32.500 -0.149 0.000 1.141 195 K HN 0.370 nan 8.250 nan 0.000 0.434 196 Y N -0.086 120.304 120.300 0.150 0.000 2.581 196 Y HA 0.161 4.711 4.550 0.000 0.000 0.345 196 Y C 1.043 177.100 175.900 0.260 0.000 1.036 196 Y CA -0.866 57.348 58.100 0.190 0.000 1.042 196 Y CB 1.562 40.148 38.460 0.209 0.000 1.289 196 Y HN 0.550 nan 8.280 nan 0.000 0.471 197 E N 0.448 120.825 120.200 0.295 0.000 2.076 197 E HA -0.014 4.336 4.350 0.000 0.000 0.190 197 E C 0.476 177.153 176.600 0.130 0.000 0.979 197 E CA 1.339 57.853 56.400 0.191 0.000 0.807 197 E CB 0.053 29.821 29.700 0.112 0.000 0.761 197 E HN 0.759 nan 8.360 nan 0.000 0.454 198 T N -3.042 111.513 114.554 0.002 0.000 2.864 198 T HA 0.384 4.734 4.350 0.000 0.000 0.289 198 T C -2.385 172.027 174.700 -0.479 0.000 1.082 198 T CA -1.921 60.044 62.100 -0.224 0.000 1.009 198 T CB 2.181 71.006 68.868 -0.072 0.000 1.234 198 T HN -0.351 nan 8.240 nan 0.000 0.526 199 P HA 0.123 nan 4.420 nan 0.000 0.214 199 P C 1.805 179.207 177.300 0.171 0.000 1.162 199 P CA 1.097 64.105 63.100 -0.154 0.000 0.874 199 P CB -0.414 31.254 31.700 -0.053 0.000 0.784 200 G N -0.305 108.578 108.800 0.138 0.000 2.535 200 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 200 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 200 G C 1.397 176.270 174.900 -0.045 0.000 1.122 200 G CA 0.309 45.448 45.100 0.065 0.000 0.769 200 G HN 0.301 nan 8.290 nan 0.000 0.549 201 E N -0.367 119.804 120.200 -0.049 0.000 2.435 201 E HA 0.206 4.556 4.350 0.000 0.000 0.195 201 E C 2.271 178.749 176.600 -0.203 0.000 1.029 201 E CA 0.381 56.759 56.400 -0.037 0.000 0.865 201 E CB 0.126 29.870 29.700 0.073 0.000 0.833 201 E HN 0.418 nan 8.360 nan 0.000 0.510 202 A N -0.585 121.990 122.820 -0.408 0.000 2.382 202 A HA 0.045 4.365 4.320 0.000 0.000 0.228 202 A C 1.366 178.649 177.584 -0.502 0.000 1.217 202 A CA -0.378 51.133 52.037 -0.876 0.000 0.923 202 A CB -0.169 18.171 19.000 -1.100 0.000 0.979 202 A HN 0.331 nan 8.150 nan 0.000 0.515 203 Y N 1.233 121.186 120.300 -0.578 0.000 2.102 203 Y HA -0.315 4.235 4.550 0.000 0.000 0.280 203 Y C 2.232 177.806 175.900 -0.543 0.000 1.178 203 Y CA 2.625 60.208 58.100 -0.862 0.000 1.146 203 Y CB -0.059 37.863 38.460 -0.896 0.000 0.968 203 Y HN 0.510 nan 8.280 nan 0.000 0.504 204 E N -0.378 119.677 120.200 -0.241 0.000 2.031 204 E HA -0.236 4.115 4.350 0.000 0.000 0.193 204 E C 1.808 178.277 176.600 -0.218 0.000 0.994 204 E CA 1.584 57.871 56.400 -0.188 0.000 0.800 204 E CB -0.159 29.504 29.700 -0.060 0.000 0.752 204 E HN 0.517 nan 8.360 nan 0.000 0.447 205 D N 0.075 120.375 120.400 -0.168 0.000 2.178 205 D HA -0.142 4.498 4.640 0.000 0.000 0.201 205 D C 1.779 178.013 176.300 -0.110 0.000 0.980 205 D CA 1.098 55.055 54.000 -0.072 0.000 0.842 205 D CB -0.201 40.638 40.800 0.064 0.000 0.948 205 D HN 0.280 nan 8.370 nan 0.000 0.472 206 A N 0.823 123.498 122.820 -0.241 0.000 1.877 206 A HA -0.147 4.173 4.320 0.000 0.000 0.216 206 A C 2.564 179.997 177.584 -0.253 0.000 1.186 206 A CA 1.262 53.178 52.037 -0.202 0.000 0.620 206 A CB -0.814 18.000 19.000 -0.310 0.000 0.822 206 A HN 0.142 nan 8.150 nan 0.000 0.443 207 V N 0.389 120.026 119.914 -0.461 0.000 2.407 207 V HA -0.272 3.849 4.120 0.000 0.000 0.248 207 V C 2.544 178.520 176.094 -0.196 0.000 1.055 207 V CA 2.377 64.451 62.300 -0.377 0.000 1.049 207 V CB -0.673 30.873 31.823 -0.462 0.000 0.662 207 V HN 0.698 nan 8.190 nan 0.000 0.455 208 K N 0.299 120.611 120.400 -0.147 0.000 2.097 208 K HA -0.163 4.157 4.320 0.000 0.000 0.206 208 K C 2.155 178.742 176.600 -0.023 0.000 1.049 208 K CA 1.542 57.789 56.287 -0.067 0.000 0.933 208 K CB -0.264 32.214 32.500 -0.037 0.000 0.717 208 K HN 0.435 nan 8.250 nan 0.000 0.442 209 A N 1.019 123.841 122.820 0.003 0.000 1.897 209 A HA -0.099 4.222 4.320 0.000 0.000 0.215 209 A C 2.086 179.716 177.584 0.076 0.000 1.181 209 A CA 1.349 53.443 52.037 0.095 0.000 0.620 209 A CB -0.370 18.734 19.000 0.173 0.000 0.821 209 A HN 0.319 nan 8.150 nan 0.000 0.443 210 M N -0.971 118.573 119.600 -0.092 0.000 2.229 210 M HA -0.091 4.389 4.480 0.000 0.000 0.264 210 M C 2.074 178.222 176.300 -0.253 0.000 1.063 210 M CA 1.126 56.196 55.300 -0.383 0.000 1.114 210 M CB -0.270 32.102 32.600 -0.381 0.000 1.387 210 M HN 0.310 nan 8.290 nan 0.000 0.420 211 R N -0.015 120.408 120.500 -0.128 0.000 2.328 211 R HA -0.065 4.275 4.340 0.000 0.000 0.207 211 R C 2.035 178.318 176.300 -0.029 0.000 1.056 211 R CA 1.543 57.596 56.100 -0.078 0.000 1.016 211 R CB -0.541 29.722 30.300 -0.061 0.000 0.872 211 R HN 0.497 nan 8.270 nan 0.000 0.471 212 T N -2.008 112.552 114.554 0.010 0.000 3.088 212 T HA 0.103 4.453 4.350 0.000 0.000 0.259 212 T C 1.148 175.896 174.700 0.080 0.000 1.122 212 T CA 0.048 62.180 62.100 0.053 0.000 1.095 212 T CB -0.071 68.850 68.868 0.088 0.000 0.930 212 T HN 0.269 nan 8.240 nan 0.000 0.508 213 L N 0.195 121.470 121.223 0.086 0.000 4.367 213 L HA -0.148 4.193 4.340 0.000 0.000 0.424 213 L C -0.457 176.554 176.870 0.235 0.000 1.152 213 L CA 0.769 55.691 54.840 0.136 0.000 0.974 213 L CB -2.819 39.279 42.059 0.066 0.000 2.012 213 L HN 0.384 nan 8.230 nan 0.000 0.922 214 T N -0.122 114.596 114.554 0.274 0.000 2.912 214 T HA 0.482 4.832 4.350 0.000 0.000 0.326 214 T C -2.170 172.598 174.700 0.113 0.000 1.080 214 T CA -1.097 61.103 62.100 0.167 0.000 1.000 214 T CB 1.699 70.625 68.868 0.096 0.000 1.008 214 T HN -0.130 nan 8.240 nan 0.000 0.473 215 P HA 0.111 nan 4.420 nan 0.000 0.268 215 P C 1.131 178.323 177.300 -0.180 0.000 1.208 215 P CA -0.200 62.597 63.100 -0.505 0.000 0.777 215 P CB 0.579 31.977 31.700 -0.504 0.000 0.875 216 T N -2.313 112.184 114.554 -0.095 0.000 3.040 216 T HA 0.103 4.453 4.350 0.000 0.000 0.252 216 T C 0.186 174.782 174.700 -0.175 0.000 1.064 216 T CA 0.599 62.721 62.100 0.037 0.000 1.110 216 T CB -0.338 68.714 68.868 0.307 0.000 0.921 216 T HN 0.409 nan 8.240 nan 0.000 0.480 217 H N -0.452 118.562 119.070 -0.094 0.000 2.894 217 H HA 0.710 5.266 4.556 0.000 0.000 0.367 217 H C -1.286 173.971 175.328 -0.118 0.000 1.144 217 H CA -1.093 54.919 56.048 -0.061 0.000 1.180 217 H CB 1.638 31.421 29.762 0.035 0.000 1.758 217 H HN 0.152 nan 8.280 nan 0.000 0.541 218 I N 2.944 123.482 120.570 -0.052 0.000 2.500 218 I HA 0.448 4.618 4.170 0.000 0.000 0.286 218 I C -0.771 175.220 176.117 -0.211 0.000 1.063 218 I CA -0.984 60.217 61.300 -0.164 0.000 1.062 218 I CB 1.542 39.423 38.000 -0.197 0.000 1.223 218 I HN 0.398 nan 8.210 nan 0.000 0.435 219 V N 2.025 121.823 119.914 -0.194 0.000 3.078 219 V HA 0.641 4.761 4.120 0.000 0.000 0.311 219 V C -1.241 174.785 176.094 -0.113 0.000 1.138 219 V CA -0.761 61.410 62.300 -0.216 0.000 1.007 219 V CB 2.405 34.209 31.823 -0.032 0.000 1.045 219 V HN 0.343 nan 8.190 nan 0.000 0.432 220 F N 1.513 121.387 119.950 -0.126 0.000 2.421 220 F HA 0.567 5.094 4.527 0.000 0.000 0.337 220 F C 1.291 176.985 175.800 -0.176 0.000 1.105 220 F CA -0.602 57.291 58.000 -0.178 0.000 1.049 220 F CB 0.531 39.429 39.000 -0.169 0.000 1.139 220 F HN 0.947 nan 8.300 nan 0.000 0.479 221 N N 1.500 120.184 118.700 -0.026 0.000 2.721 221 N HA -0.250 4.490 4.740 0.000 0.000 0.249 221 N C 1.046 176.532 175.510 -0.039 0.000 1.072 221 N CA 0.608 53.602 53.050 -0.093 0.000 0.710 221 N CB -0.696 37.711 38.487 -0.134 0.000 0.993 221 N HN 1.153 nan 8.380 nan 0.000 0.547 222 G N -1.914 106.892 108.800 0.009 0.000 2.299 222 G HA2 -0.087 3.873 3.960 0.000 0.000 0.237 222 G HA3 -0.087 3.873 3.960 0.000 0.000 0.237 222 G C 0.006 174.972 174.900 0.109 0.000 1.027 222 G CA 0.732 45.883 45.100 0.084 0.000 0.619 222 G HN 1.355 nan 8.290 nan 0.000 0.513 223 A N -1.129 121.714 122.820 0.038 0.000 2.610 223 A HA 0.764 5.084 4.320 0.000 0.000 0.291 223 A C -0.188 177.388 177.584 -0.013 0.000 1.086 223 A CA 0.157 52.203 52.037 0.015 0.000 0.677 223 A CB 1.086 20.070 19.000 -0.028 0.000 1.278 223 A HN 1.465 nan 8.150 nan 0.000 0.414 224 V N 1.494 121.402 119.914 -0.010 0.000 2.557 224 V HA 0.361 4.481 4.120 0.000 0.000 0.301 224 V C 1.685 177.754 176.094 -0.040 0.000 1.026 224 V CA 2.106 64.383 62.300 -0.038 0.000 1.137 224 V CB 0.204 32.023 31.823 -0.008 0.000 0.917 224 V HN 2.438 nan 8.190 nan 0.000 0.484 225 G N 4.104 112.863 108.800 -0.068 0.000 2.155 225 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 225 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 225 G C 0.995 175.883 174.900 -0.021 0.000 0.983 225 G CA 0.503 45.572 45.100 -0.052 0.000 0.676 225 G HN 1.429 nan 8.290 nan 0.000 0.528 226 A N -0.641 122.160 122.820 -0.032 0.000 2.024 226 A HA 0.292 4.612 4.320 0.000 0.000 0.220 226 A C 1.901 179.459 177.584 -0.043 0.000 1.164 226 A CA 1.620 53.627 52.037 -0.050 0.000 0.643 226 A CB -0.119 18.840 19.000 -0.069 0.000 0.806 226 A HN 0.942 nan 8.150 nan 0.000 0.451 227 L N 0.604 121.807 121.223 -0.034 0.000 3.062 227 L HA 0.189 4.529 4.340 0.000 0.000 0.255 227 L C 0.486 177.325 176.870 -0.052 0.000 1.274 227 L CA 0.025 54.827 54.840 -0.063 0.000 1.047 227 L CB -0.057 41.938 42.059 -0.107 0.000 1.402 227 L HN 0.459 nan 8.230 nan 0.000 0.550 228 T N -4.545 110.003 114.554 -0.009 0.000 2.883 228 T HA 0.787 5.137 4.350 0.000 0.000 0.284 228 T C 0.826 175.593 174.700 0.111 0.000 1.041 228 T CA 0.077 62.187 62.100 0.017 0.000 1.007 228 T CB 2.452 71.255 68.868 -0.108 0.000 1.220 228 T HN 0.247 nan 8.240 nan 0.000 0.552 229 G N 1.234 110.139 108.800 0.175 0.000 2.629 229 G HA2 -0.331 3.629 3.960 0.000 0.000 0.313 229 G HA3 -0.331 3.629 3.960 0.000 0.000 0.313 229 G C 0.549 175.468 174.900 0.031 0.000 1.217 229 G CA 0.831 45.989 45.100 0.098 0.000 0.994 229 G HN 0.801 nan 8.290 nan 0.000 0.549 230 D N 0.351 120.716 120.400 -0.058 0.000 2.269 230 D HA 0.024 4.664 4.640 0.000 0.000 0.208 230 D C 1.778 177.956 176.300 -0.204 0.000 0.963 230 D CA 1.078 54.981 54.000 -0.162 0.000 0.864 230 D CB -0.222 40.410 40.800 -0.280 0.000 0.936 230 D HN 0.564 nan 8.370 nan 0.000 0.505 231 H N -0.136 118.950 119.070 0.027 0.000 2.517 231 H HA 0.410 4.966 4.556 0.000 0.000 0.282 231 H C 0.520 175.808 175.328 -0.066 0.000 1.023 231 H CA -0.236 55.815 56.048 0.005 0.000 1.169 231 H CB -0.082 29.677 29.762 -0.005 0.000 1.454 231 H HN -0.019 nan 8.280 nan 0.000 0.556 232 A N 1.277 124.117 122.820 0.033 0.000 2.466 232 A HA 0.240 4.561 4.320 0.000 0.000 0.238 232 A C 0.580 178.037 177.584 -0.211 0.000 1.074 232 A CA -0.365 51.640 52.037 -0.053 0.000 0.774 232 A CB 0.189 19.221 19.000 0.054 0.000 1.015 232 A HN 0.337 nan 8.150 nan 0.000 0.498 233 L N 1.163 122.077 121.223 -0.516 0.000 2.439 233 L HA 0.388 4.728 4.340 0.000 0.000 0.269 233 L C 0.957 177.601 176.870 -0.375 0.000 1.179 233 L CA -0.084 54.211 54.840 -0.908 0.000 0.828 233 L CB 0.660 41.580 42.059 -1.897 0.000 1.106 233 L HN 0.888 nan 8.230 nan 0.000 0.467 234 T N -0.297 114.233 114.554 -0.040 0.000 2.887 234 T HA 0.879 5.229 4.350 0.000 0.000 0.288 234 T C -0.560 174.345 174.700 0.342 0.000 1.021 234 T CA -0.683 61.531 62.100 0.191 0.000 1.000 234 T CB 2.276 71.251 68.868 0.178 0.000 1.034 234 T HN 0.858 nan 8.240 nan 0.000 0.467 235 A N 0.948 123.866 122.820 0.164 0.000 2.601 235 A HA 0.918 5.238 4.320 0.000 0.000 0.291 235 A C -1.010 176.541 177.584 -0.055 0.000 1.075 235 A CA -0.733 51.350 52.037 0.077 0.000 0.671 235 A CB 0.934 19.950 19.000 0.025 0.000 1.277 235 A HN 1.680 nan 8.150 nan 0.000 0.417 236 A N 0.165 122.978 122.820 -0.012 0.000 2.355 236 A HA 0.714 5.035 4.320 0.000 0.000 0.324 236 A C -0.135 177.455 177.584 0.010 0.000 1.117 236 A CA -0.531 51.502 52.037 -0.008 0.000 0.785 236 A CB 0.927 19.943 19.000 0.026 0.000 1.254 236 A HN 1.689 nan 8.150 nan 0.000 0.453 237 V N 1.576 121.505 119.914 0.024 0.000 2.644 237 V HA 0.322 4.442 4.120 0.000 0.000 0.305 237 V C 1.657 177.787 176.094 0.060 0.000 1.053 237 V CA 2.361 64.701 62.300 0.068 0.000 1.186 237 V CB 0.279 32.144 31.823 0.071 0.000 0.895 237 V HN 2.081 nan 8.190 nan 0.000 0.490 238 G N 3.555 112.392 108.800 0.061 0.000 2.234 238 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 238 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 238 G C 0.102 175.024 174.900 0.036 0.000 0.997 238 G CA 0.141 45.262 45.100 0.036 0.000 0.623 238 G HN 0.671 nan 8.290 nan 0.000 0.514 239 E N 0.843 121.078 120.200 0.059 0.000 2.338 239 E HA 0.466 4.816 4.350 0.000 0.000 0.272 239 E C 0.173 176.785 176.600 0.019 0.000 1.029 239 E CA -0.359 56.075 56.400 0.057 0.000 0.872 239 E CB 0.480 30.231 29.700 0.086 0.000 1.015 239 E HN 0.295 nan 8.360 nan 0.000 0.417 240 R N 1.582 122.068 120.500 -0.025 0.000 2.202 240 R HA 0.264 4.604 4.340 0.000 0.000 0.334 240 R C -0.797 175.340 176.300 -0.272 0.000 1.036 240 R CA -0.314 55.668 56.100 -0.197 0.000 0.878 240 R CB 0.859 31.118 30.300 -0.069 0.000 1.067 240 R HN 0.179 nan 8.270 nan 0.000 0.457 241 V N 4.427 124.140 119.914 -0.334 0.000 2.547 241 V HA 0.405 4.525 4.120 0.000 0.000 0.299 241 V C -0.712 175.180 176.094 -0.337 0.000 1.040 241 V CA -0.977 61.216 62.300 -0.179 0.000 0.913 241 V CB 1.778 33.680 31.823 0.132 0.000 0.992 241 V HN 0.495 nan 8.190 nan 0.000 0.449 242 L N 5.706 126.757 121.223 -0.286 0.000 2.305 242 L HA 0.686 5.026 4.340 0.000 0.000 0.284 242 L C -0.629 176.196 176.870 -0.075 0.000 1.013 242 L CA 0.039 54.738 54.840 -0.234 0.000 0.819 242 L CB 1.696 43.435 42.059 -0.534 0.000 1.227 242 L HN 0.448 nan 8.230 nan 0.000 0.417 243 V N 6.103 126.068 119.914 0.085 0.000 2.357 243 V HA 0.420 4.540 4.120 0.000 0.000 0.284 243 V C -0.231 175.983 176.094 0.199 0.000 1.018 243 V CA -0.722 61.662 62.300 0.140 0.000 0.841 243 V CB 1.625 33.535 31.823 0.145 0.000 0.991 243 V HN 0.507 nan 8.190 nan 0.000 0.437 244 V N 4.921 124.945 119.914 0.182 0.000 2.406 244 V HA 0.360 4.480 4.120 0.000 0.000 0.272 244 V C -0.229 176.078 176.094 0.355 0.000 1.043 244 V CA -0.365 62.084 62.300 0.249 0.000 0.915 244 V CB 0.955 32.875 31.823 0.162 0.000 0.988 244 V HN 0.930 nan 8.190 nan 0.000 0.466 245 H N 3.223 122.454 119.070 0.268 0.000 2.547 245 H HA 0.676 5.232 4.556 0.000 0.000 0.342 245 H C -0.120 175.339 175.328 0.218 0.000 1.048 245 H CA -0.257 55.928 56.048 0.227 0.000 1.204 245 H CB 1.466 31.395 29.762 0.279 0.000 1.493 245 H HN 0.783 nan 8.280 nan 0.000 0.511 246 S N 4.461 120.418 115.700 0.428 0.000 2.599 246 S HA 0.440 4.910 4.470 0.000 0.000 0.294 246 S C -1.060 173.694 174.600 0.256 0.000 1.094 246 S CA -0.962 57.427 58.200 0.314 0.000 0.931 246 S CB 2.480 65.845 63.200 0.275 0.000 1.093 246 S HN 0.630 nan 8.310 nan 0.000 0.488 247 Q N 0.432 120.330 119.800 0.163 0.000 2.759 247 Q HA 0.437 4.778 4.340 0.000 0.000 0.225 247 Q C -0.012 176.024 176.000 0.060 0.000 0.823 247 Q CA -0.263 55.603 55.803 0.106 0.000 0.828 247 Q CB 1.406 30.213 28.738 0.115 0.000 1.425 247 Q HN 0.995 nan 8.270 nan 0.000 0.449 248 A N 2.786 125.614 122.820 0.014 0.000 2.239 248 A HA -0.047 4.273 4.320 0.000 0.000 0.209 248 A C 1.138 178.690 177.584 -0.054 0.000 1.171 248 A CA 1.682 53.701 52.037 -0.029 0.000 0.768 248 A CB 0.061 19.005 19.000 -0.094 0.000 0.790 248 A HN 0.615 nan 8.150 nan 0.000 0.478 249 N N -2.007 116.686 118.700 -0.013 0.000 1.952 249 N HA 0.106 4.846 4.740 0.000 0.000 0.231 249 N C 0.048 175.577 175.510 0.032 0.000 1.378 249 N CA -0.043 53.005 53.050 -0.003 0.000 0.828 249 N CB 0.568 39.052 38.487 -0.005 0.000 1.097 249 N HN 0.310 nan 8.380 nan 0.000 0.476 250 R N 0.394 120.918 120.500 0.040 0.000 2.698 250 R HA 0.282 4.622 4.340 0.000 0.000 0.275 250 R C -1.427 174.893 176.300 0.034 0.000 1.001 250 R CA -0.589 55.538 56.100 0.045 0.000 0.896 250 R CB 0.979 31.315 30.300 0.061 0.000 1.218 250 R HN 0.042 nan 8.270 nan 0.000 0.462 251 D N 1.331 121.746 120.400 0.025 0.000 2.449 251 D HA 0.075 4.715 4.640 0.000 0.000 0.236 251 D C -0.197 176.099 176.300 -0.006 0.000 1.149 251 D CA 0.884 54.891 54.000 0.012 0.000 0.878 251 D CB 1.454 42.258 40.800 0.007 0.000 1.198 251 D HN 0.401 nan 8.370 nan 0.000 0.446 252 T N 0.073 114.608 114.554 -0.032 0.000 2.883 252 T HA 0.572 4.922 4.350 0.000 0.000 0.301 252 T C -1.356 173.246 174.700 -0.163 0.000 1.158 252 T CA -1.030 61.022 62.100 -0.079 0.000 1.007 252 T CB 1.001 69.834 68.868 -0.058 0.000 1.186 252 T HN 0.494 nan 8.240 nan 0.000 0.499 253 R N 2.621 122.989 120.500 -0.219 0.000 2.607 253 R HA 0.430 4.770 4.340 0.000 0.000 0.278 253 R C -3.217 172.796 176.300 -0.477 0.000 1.637 253 R CA -1.877 54.035 56.100 -0.313 0.000 1.325 253 R CB 0.869 31.063 30.300 -0.177 0.000 1.211 253 R HN 0.321 nan 8.270 nan 0.000 0.565 254 P HA 0.043 nan 4.420 nan 0.000 0.269 254 P C -1.103 175.569 177.300 -1.047 0.000 1.215 254 P CA 0.039 62.573 63.100 -0.943 0.000 0.780 254 P CB 0.445 31.610 31.700 -0.893 0.000 0.898 255 H N 1.077 119.680 119.070 -0.779 0.000 3.099 255 H HA 0.457 5.013 4.556 0.000 0.000 0.342 255 H C -1.806 173.429 175.328 -0.155 0.000 1.054 255 H CA -0.809 54.979 56.048 -0.433 0.000 1.328 255 H CB 0.592 30.269 29.762 -0.143 0.000 1.876 255 H HN 0.167 nan 8.280 nan 0.000 0.495 256 L N 6.832 127.806 121.223 -0.415 0.000 2.268 256 L HA 0.402 4.743 4.340 0.000 0.000 0.289 256 L C -0.773 176.007 176.870 -0.149 0.000 1.064 256 L CA -0.175 54.647 54.840 -0.031 0.000 0.824 256 L CB -0.097 41.940 42.059 -0.037 0.000 1.202 256 L HN 0.647 nan 8.230 nan 0.000 0.433 257 I N 6.626 127.331 120.570 0.226 0.000 2.581 257 I HA 0.193 4.363 4.170 0.000 0.000 0.285 257 I C 1.437 177.668 176.117 0.190 0.000 1.129 257 I CA 0.954 62.426 61.300 0.287 0.000 1.397 257 I CB -0.061 38.128 38.000 0.315 0.000 1.399 257 I HN 0.931 nan 8.210 nan 0.000 0.537 258 G N 4.193 113.048 108.800 0.092 0.000 2.195 258 G HA2 -0.166 3.794 3.960 0.000 0.000 0.246 258 G HA3 -0.166 3.794 3.960 0.000 0.000 0.246 258 G C 0.309 175.301 174.900 0.154 0.000 0.984 258 G CA -0.175 44.950 45.100 0.043 0.000 0.633 258 G HN 0.975 nan 8.290 nan 0.000 0.525 259 G N -1.467 107.306 108.800 -0.046 0.000 3.262 259 G HA2 0.789 4.749 3.960 0.000 0.000 0.229 259 G HA3 0.789 4.749 3.960 0.000 0.000 0.229 259 G C -0.842 173.580 174.900 -0.797 0.000 1.280 259 G CA -0.112 44.778 45.100 -0.350 0.000 0.951 259 G HN 0.615 nan 8.290 nan 0.000 0.589 260 H N -2.609 115.985 119.070 -0.793 0.000 2.928 260 H HA 0.564 5.120 4.556 0.000 0.000 0.285 260 H C -0.097 175.039 175.328 -0.320 0.000 1.438 260 H CA -0.135 55.715 56.048 -0.331 0.000 1.176 260 H CB 1.622 31.343 29.762 -0.068 0.000 1.864 260 H HN 0.795 nan 8.280 nan 0.000 0.567 261 G N 0.286 109.122 108.800 0.059 0.000 3.102 261 G HA2 0.146 4.106 3.960 0.000 0.000 0.345 261 G HA3 0.146 4.106 3.960 0.000 0.000 0.345 261 G C -0.215 174.610 174.900 -0.125 0.000 1.200 261 G CA -0.397 44.598 45.100 -0.175 0.000 1.163 261 G HN 0.538 nan 8.290 nan 0.000 0.465 262 D N 1.074 121.491 120.400 0.028 0.000 2.126 262 D HA -0.121 4.519 4.640 0.000 0.000 0.190 262 D C -0.109 175.794 176.300 -0.662 0.000 1.001 262 D CA 1.680 55.528 54.000 -0.254 0.000 0.841 262 D CB 0.078 40.790 40.800 -0.147 0.000 0.949 262 D HN 0.475 nan 8.370 nan 0.000 0.446 263 Y N -0.838 119.387 120.300 -0.125 0.000 2.338 263 Y HA 0.471 5.021 4.550 0.000 0.000 0.333 263 Y C -0.282 175.341 175.900 -0.462 0.000 0.968 263 Y CA -0.809 57.061 58.100 -0.383 0.000 1.123 263 Y CB 2.228 40.398 38.460 -0.482 0.000 1.165 263 Y HN -0.388 nan 8.280 nan 0.000 0.452 264 V N 2.750 122.356 119.914 -0.513 0.000 2.709 264 V HA 0.331 4.451 4.120 0.000 0.000 0.308 264 V C -1.147 174.671 176.094 -0.461 0.000 1.062 264 V CA -1.139 60.858 62.300 -0.506 0.000 0.901 264 V CB 2.291 33.671 31.823 -0.739 0.000 1.003 264 V HN 0.766 nan 8.190 nan 0.000 0.425 265 W N 3.488 124.745 121.300 -0.072 0.000 2.374 265 W HA 0.417 5.077 4.660 0.000 0.000 0.302 265 W C 0.956 177.450 176.519 -0.043 0.000 0.942 265 W CA -0.365 56.976 57.345 -0.007 0.000 1.666 265 W CB 1.367 30.881 29.460 0.089 0.000 1.593 265 W HN 0.848 nan 8.180 nan 0.000 0.412 266 A N 1.698 124.574 122.820 0.093 0.000 1.917 266 A HA -0.233 4.087 4.320 0.000 0.000 0.219 266 A C 1.894 179.571 177.584 0.155 0.000 1.182 266 A CA 2.652 54.784 52.037 0.158 0.000 0.633 266 A CB -0.611 18.494 19.000 0.175 0.000 0.819 266 A HN 0.411 nan 8.150 nan 0.000 0.448 267 T N -4.076 110.539 114.554 0.101 0.000 3.163 267 T HA 0.427 4.777 4.350 0.000 0.000 0.252 267 T C 1.198 175.861 174.700 -0.061 0.000 1.056 267 T CA 0.876 62.996 62.100 0.033 0.000 0.947 267 T CB -0.164 68.714 68.868 0.017 0.000 1.016 267 T HN 1.674 nan 8.240 nan 0.000 0.554 268 G N 2.202 110.986 108.800 -0.026 0.000 2.296 268 G HA2 -0.249 3.711 3.960 0.000 0.000 0.282 268 G HA3 -0.249 3.711 3.960 0.000 0.000 0.282 268 G C -0.181 174.320 174.900 -0.665 0.000 1.014 268 G CA -0.006 44.941 45.100 -0.254 0.000 0.812 268 G HN 0.552 nan 8.290 nan 0.000 0.508 269 K N -0.188 119.944 120.400 -0.447 0.000 2.425 269 K HA 0.477 4.797 4.320 0.000 0.000 0.259 269 K C 0.572 176.983 176.600 -0.315 0.000 0.978 269 K CA -1.313 54.662 56.287 -0.521 0.000 0.883 269 K CB 0.720 33.061 32.500 -0.265 0.000 1.110 269 K HN -0.009 nan 8.250 nan 0.000 0.436 270 F N 0.889 120.702 119.950 -0.228 0.000 2.546 270 F HA 0.022 4.549 4.527 0.000 0.000 0.298 270 F C 1.807 177.613 175.800 0.011 0.000 1.120 270 F CA 0.458 58.319 58.000 -0.232 0.000 1.456 270 F CB -0.308 38.478 39.000 -0.357 0.000 1.088 270 F HN 0.321 nan 8.300 nan 0.000 0.572 271 R N 0.274 120.866 120.500 0.153 0.000 2.280 271 R HA -0.008 4.332 4.340 0.000 0.000 0.207 271 R C -0.006 176.388 176.300 0.157 0.000 1.043 271 R CA 0.356 56.538 56.100 0.138 0.000 1.006 271 R CB -0.324 30.030 30.300 0.090 0.000 0.885 271 R HN 0.245 nan 8.270 nan 0.000 0.467 272 N N 1.604 120.429 118.700 0.209 0.000 2.430 272 N HA 0.231 4.971 4.740 0.000 0.000 0.292 272 N C -2.490 173.211 175.510 0.319 0.000 1.051 272 N CA -1.490 51.687 53.050 0.212 0.000 0.917 272 N CB 1.557 40.153 38.487 0.181 0.000 1.164 272 N HN -0.021 nan 8.380 nan 0.000 0.484 273 P HA 0.187 nan 4.420 nan 0.000 0.272 273 P C -2.571 174.716 177.300 -0.021 0.000 1.223 273 P CA -0.829 62.353 63.100 0.137 0.000 0.784 273 P CB 0.189 31.921 31.700 0.053 0.000 0.923 274 P HA 0.199 nan 4.420 nan 0.000 0.276 274 P C -0.514 176.556 177.300 -0.384 0.000 1.252 274 P CA -0.106 62.524 63.100 -0.782 0.000 0.802 274 P CB 0.855 31.612 31.700 -1.571 0.000 1.035 275 D N 0.541 120.719 120.400 -0.369 0.000 2.283 275 D HA 0.366 5.006 4.640 0.000 0.000 0.248 275 D C 0.231 176.376 176.300 -0.259 0.000 1.072 275 D CA -0.077 53.787 54.000 -0.227 0.000 0.929 275 D CB 1.041 41.742 40.800 -0.166 0.000 1.182 275 D HN 0.240 nan 8.370 nan 0.000 0.433 276 L N 0.524 121.623 121.223 -0.206 0.000 2.334 276 L HA 0.245 4.585 4.340 0.000 0.000 0.270 276 L C 0.297 177.046 176.870 -0.202 0.000 1.018 276 L CA -0.907 53.773 54.840 -0.268 0.000 0.811 276 L CB 1.039 42.953 42.059 -0.241 0.000 1.271 276 L HN 0.276 nan 8.230 nan 0.000 0.443 277 D N 0.570 120.832 120.400 -0.230 0.000 2.737 277 D HA -0.157 4.483 4.640 0.000 0.000 0.233 277 D C -0.115 176.177 176.300 -0.014 0.000 1.155 277 D CA 0.831 54.745 54.000 -0.143 0.000 0.667 277 D CB -0.682 40.026 40.800 -0.152 0.000 1.060 277 D HN 0.482 nan 8.370 nan 0.000 0.427 278 Q N 0.236 120.041 119.800 0.008 0.000 2.313 278 Q HA 0.094 4.434 4.340 0.000 0.000 0.266 278 Q C 1.775 177.971 176.000 0.327 0.000 0.989 278 Q CA 0.196 56.093 55.803 0.157 0.000 0.890 278 Q CB 1.004 29.834 28.738 0.153 0.000 1.200 278 Q HN 0.595 nan 8.270 nan 0.000 0.396 279 E N 1.068 121.453 120.200 0.308 0.000 2.102 279 E HA 0.025 4.376 4.350 0.000 0.000 0.190 279 E C -0.297 176.472 176.600 0.282 0.000 0.971 279 E CA 0.620 57.181 56.400 0.269 0.000 0.821 279 E CB 0.409 30.241 29.700 0.220 0.000 0.777 279 E HN 0.385 nan 8.360 nan 0.000 0.460 280 T N 0.581 115.289 114.554 0.256 0.000 2.956 280 T HA 0.454 4.805 4.350 0.000 0.000 0.312 280 T C -1.757 173.049 174.700 0.178 0.000 1.151 280 T CA -0.802 61.310 62.100 0.020 0.000 1.024 280 T CB 1.183 69.992 68.868 -0.098 0.000 1.140 280 T HN 0.398 nan 8.240 nan 0.000 0.473 281 W N 2.119 123.422 121.300 0.005 0.000 2.950 281 W HA 0.820 5.480 4.660 0.000 0.000 0.340 281 W C -1.580 174.929 176.519 -0.018 0.000 1.139 281 W CA -1.341 56.002 57.345 -0.004 0.000 1.188 281 W CB 0.956 30.421 29.460 0.009 0.000 1.426 281 W HN 0.432 nan 8.180 nan 0.000 0.531 282 L N 4.121 125.429 121.223 0.141 0.000 2.275 282 L HA 0.524 4.864 4.340 0.000 0.000 0.288 282 L C -0.863 176.065 176.870 0.097 0.000 1.046 282 L CA -0.824 54.043 54.840 0.045 0.000 0.805 282 L CB 0.786 42.869 42.059 0.040 0.000 1.193 282 L HN 0.690 nan 8.230 nan 0.000 0.426 283 I N 7.482 128.073 120.570 0.034 0.000 2.359 283 I HA 0.274 4.444 4.170 0.000 0.000 0.284 283 I C -2.109 174.032 176.117 0.040 0.000 1.018 283 I CA -1.906 59.434 61.300 0.067 0.000 1.173 283 I CB 1.810 39.838 38.000 0.046 0.000 1.326 283 I HN 0.412 nan 8.210 nan 0.000 0.462 284 P HA 0.011 nan 4.420 nan 0.000 0.267 284 P C 0.325 177.657 177.300 0.054 0.000 1.200 284 P CA -0.112 63.015 63.100 0.044 0.000 0.772 284 P CB 0.532 32.259 31.700 0.044 0.000 0.855 285 G N 1.323 110.152 108.800 0.048 0.000 2.380 285 G HA2 0.339 4.300 3.960 0.000 0.000 0.242 285 G HA3 0.339 4.300 3.960 0.000 0.000 0.242 285 G C 0.883 175.830 174.900 0.078 0.000 1.298 285 G CA 0.251 45.384 45.100 0.055 0.000 0.878 285 G HN 0.896 nan 8.290 nan 0.000 0.542 286 G N 1.014 109.876 108.800 0.103 0.000 2.132 286 G HA2 -0.080 3.880 3.960 0.000 0.000 0.228 286 G HA3 -0.080 3.880 3.960 0.000 0.000 0.228 286 G C 0.264 175.309 174.900 0.240 0.000 1.000 286 G CA 0.491 45.712 45.100 0.202 0.000 0.693 286 G HN 1.241 nan 8.290 nan 0.000 0.515 287 T N -0.824 113.821 114.554 0.152 0.000 2.883 287 T HA 0.852 5.202 4.350 0.000 0.000 0.296 287 T C -0.223 174.538 174.700 0.103 0.000 1.117 287 T CA 0.122 62.295 62.100 0.123 0.000 1.006 287 T CB 2.215 71.129 68.868 0.076 0.000 1.191 287 T HN 1.578 nan 8.240 nan 0.000 0.508 288 A N 0.483 123.337 122.820 0.056 0.000 2.365 288 A HA 0.931 5.251 4.320 0.000 0.000 0.318 288 A C 0.025 177.644 177.584 0.058 0.000 1.091 288 A CA -0.609 51.472 52.037 0.074 0.000 0.763 288 A CB 1.425 20.435 19.000 0.016 0.000 1.248 288 A HN 1.122 nan 8.150 nan 0.000 0.442 289 G N -0.440 108.460 108.800 0.167 0.000 2.569 289 G HA2 0.792 4.752 3.960 0.000 0.000 0.300 289 G HA3 0.792 4.752 3.960 0.000 0.000 0.300 289 G C -0.757 174.301 174.900 0.262 0.000 1.269 289 G CA -0.094 45.129 45.100 0.204 0.000 0.959 289 G HN 1.715 nan 8.290 nan 0.000 0.478 290 A N -0.501 122.500 122.820 0.301 0.000 2.375 290 A HA 0.869 5.189 4.320 0.000 0.000 0.295 290 A C -0.225 177.598 177.584 0.399 0.000 1.066 290 A CA -0.058 52.200 52.037 0.369 0.000 0.722 290 A CB 1.384 20.628 19.000 0.407 0.000 1.206 290 A HN 1.959 nan 8.150 nan 0.000 0.435 291 A N 1.683 124.675 122.820 0.288 0.000 2.350 291 A HA 0.812 5.132 4.320 0.000 0.000 0.324 291 A C -1.268 176.486 177.584 0.284 0.000 1.118 291 A CA -0.418 51.688 52.037 0.114 0.000 0.783 291 A CB 0.802 19.760 19.000 -0.069 0.000 1.236 291 A HN 1.367 nan 8.150 nan 0.000 0.457 292 F N 2.273 122.310 119.950 0.146 0.000 2.467 292 F HA 0.686 5.213 4.527 0.000 0.000 0.336 292 F C -1.279 174.638 175.800 0.194 0.000 1.123 292 F CA -0.757 57.375 58.000 0.220 0.000 0.964 292 F CB 1.426 40.632 39.000 0.343 0.000 1.136 292 F HN 0.596 nan 8.300 nan 0.000 0.447 293 Y N 3.299 123.524 120.300 -0.125 0.000 2.504 293 Y HA 0.523 5.073 4.550 0.000 0.000 0.344 293 Y C -1.186 174.524 175.900 -0.317 0.000 1.023 293 Y CA -0.881 57.114 58.100 -0.176 0.000 1.020 293 Y CB 2.122 40.360 38.460 -0.370 0.000 1.282 293 Y HN 0.533 nan 8.280 nan 0.000 0.454 294 T N 6.653 120.640 114.554 -0.945 0.000 2.772 294 T HA 0.404 4.754 4.350 0.000 0.000 0.288 294 T C -0.919 173.119 174.700 -1.104 0.000 0.994 294 T CA -0.314 61.369 62.100 -0.696 0.000 0.951 294 T CB -0.105 68.602 68.868 -0.269 0.000 0.933 294 T HN 0.338 nan 8.240 nan 0.000 0.447 295 F N 2.416 122.033 119.950 -0.556 0.000 2.495 295 F HA 0.298 4.825 4.527 0.000 0.000 0.365 295 F C 1.728 177.427 175.800 -0.168 0.000 1.090 295 F CA -0.354 57.437 58.000 -0.348 0.000 1.235 295 F CB 0.827 39.666 39.000 -0.267 0.000 1.119 295 F HN 0.486 nan 8.300 nan 0.000 0.562 296 R N 0.823 121.404 120.500 0.134 0.000 2.195 296 R HA 0.163 4.504 4.340 0.000 0.000 0.197 296 R C -0.213 176.197 176.300 0.183 0.000 0.990 296 R CA 0.396 56.572 56.100 0.127 0.000 1.048 296 R CB 0.333 30.698 30.300 0.109 0.000 0.997 296 R HN 0.633 nan 8.270 nan 0.000 0.502 297 Q N 0.599 120.576 119.800 0.296 0.000 2.394 297 Q HA 0.392 4.732 4.340 0.000 0.000 0.273 297 Q C -2.563 173.628 176.000 0.319 0.000 1.089 297 Q CA -2.330 53.630 55.803 0.260 0.000 0.812 297 Q CB 2.704 31.583 28.738 0.235 0.000 1.353 297 Q HN -0.054 nan 8.270 nan 0.000 0.438 298 P HA 0.459 nan 4.420 nan 0.000 0.277 298 P C -0.057 177.367 177.300 0.206 0.000 1.271 298 P CA 0.246 63.450 63.100 0.174 0.000 0.795 298 P CB 1.087 32.844 31.700 0.095 0.000 1.101 299 G N -1.529 107.376 108.800 0.175 0.000 2.316 299 G HA2 0.058 4.018 3.960 0.000 0.000 0.349 299 G HA3 0.058 4.018 3.960 0.000 0.000 0.349 299 G C -1.702 173.304 174.900 0.177 0.000 1.274 299 G CA -0.574 44.597 45.100 0.118 0.000 1.018 299 G HN 0.457 nan 8.290 nan 0.000 0.486 300 V N 0.940 120.897 119.914 0.073 0.000 2.398 300 V HA 0.652 4.772 4.120 0.000 0.000 0.286 300 V C -0.898 175.267 176.094 0.117 0.000 1.026 300 V CA -0.507 61.857 62.300 0.108 0.000 0.868 300 V CB 0.998 32.787 31.823 -0.056 0.000 0.982 300 V HN 0.596 nan 8.190 nan 0.000 0.443 301 Y N 2.535 122.931 120.300 0.160 0.000 2.393 301 Y HA 0.737 5.287 4.550 0.000 0.000 0.341 301 Y C 0.444 176.567 175.900 0.372 0.000 0.988 301 Y CA -0.811 57.448 58.100 0.266 0.000 1.078 301 Y CB 1.891 40.564 38.460 0.356 0.000 1.203 301 Y HN 0.685 nan 8.280 nan 0.000 0.453 302 A N 2.853 125.972 122.820 0.499 0.000 2.301 302 A HA 0.548 4.868 4.320 0.000 0.000 0.312 302 A C -1.912 175.989 177.584 0.528 0.000 1.182 302 A CA -0.528 51.838 52.037 0.548 0.000 0.826 302 A CB 0.272 19.555 19.000 0.471 0.000 1.134 302 A HN 0.687 nan 8.150 nan 0.000 0.501 303 Y N 3.033 123.543 120.300 0.349 0.000 2.334 303 Y HA 0.505 5.055 4.550 0.000 0.000 0.336 303 Y C -0.169 175.909 175.900 0.296 0.000 0.960 303 Y CA -0.643 57.634 58.100 0.295 0.000 1.164 303 Y CB 1.368 39.974 38.460 0.244 0.000 1.155 303 Y HN 0.802 nan 8.280 nan 0.000 0.478 304 V N 3.094 122.957 119.914 -0.086 0.000 3.141 304 V HA 0.592 4.712 4.120 0.000 0.000 0.312 304 V C -0.978 175.009 176.094 -0.178 0.000 1.157 304 V CA -1.202 61.030 62.300 -0.114 0.000 1.041 304 V CB 2.058 33.722 31.823 -0.266 0.000 1.071 304 V HN 0.779 nan 8.190 nan 0.000 0.441 305 N N 0.979 119.589 118.700 -0.149 0.000 2.419 305 N HA 0.180 4.920 4.740 0.000 0.000 0.264 305 N C 0.220 175.614 175.510 -0.192 0.000 1.031 305 N CA -0.117 52.852 53.050 -0.136 0.000 0.951 305 N CB 0.505 38.913 38.487 -0.131 0.000 1.101 305 N HN 0.958 nan 8.380 nan 0.000 0.488 306 H N 3.240 122.182 119.070 -0.213 0.000 2.787 306 H HA 0.019 4.575 4.556 0.000 0.000 0.302 306 H C -0.420 174.823 175.328 -0.141 0.000 1.098 306 H CA 0.291 56.227 56.048 -0.186 0.000 1.192 306 H CB -0.313 29.318 29.762 -0.218 0.000 1.316 306 H HN 0.603 nan 8.280 nan 0.000 0.590 307 N N 0.878 119.518 118.700 -0.100 0.000 2.817 307 N HA 0.070 4.810 4.740 0.000 0.000 0.234 307 N C 1.161 176.587 175.510 -0.139 0.000 1.066 307 N CA -0.322 52.684 53.050 -0.073 0.000 0.926 307 N CB 0.356 38.801 38.487 -0.070 0.000 1.176 307 N HN 0.203 nan 8.380 nan 0.000 0.506 308 L N 2.407 123.539 121.223 -0.152 0.000 2.211 308 L HA -0.274 4.066 4.340 0.000 0.000 0.216 308 L C 1.752 178.609 176.870 -0.022 0.000 1.092 308 L CA 1.259 56.038 54.840 -0.103 0.000 0.767 308 L CB -0.417 41.628 42.059 -0.024 0.000 0.894 308 L HN 0.703 nan 8.230 nan 0.000 0.437 309 I N -0.471 120.075 120.570 -0.040 0.000 2.233 309 I HA -0.229 3.941 4.170 0.000 0.000 0.243 309 I C 2.406 178.470 176.117 -0.088 0.000 1.093 309 I CA 1.204 62.484 61.300 -0.034 0.000 1.380 309 I CB -0.302 37.676 38.000 -0.035 0.000 1.067 309 I HN 0.228 nan 8.210 nan 0.000 0.413 310 E N 0.970 121.096 120.200 -0.124 0.000 2.153 310 E HA -0.207 4.143 4.350 0.000 0.000 0.194 310 E C 2.228 178.673 176.600 -0.258 0.000 0.988 310 E CA 1.254 57.553 56.400 -0.168 0.000 0.811 310 E CB -0.097 29.510 29.700 -0.154 0.000 0.746 310 E HN 0.537 nan 8.360 nan 0.000 0.466 311 A N 0.424 123.049 122.820 -0.325 0.000 1.850 311 A HA -0.048 4.272 4.320 0.000 0.000 0.212 311 A C 1.596 178.822 177.584 -0.597 0.000 1.208 311 A CA 0.805 52.506 52.037 -0.560 0.000 0.609 311 A CB -0.413 18.128 19.000 -0.764 0.000 0.860 311 A HN 0.167 nan 8.150 nan 0.000 0.448 312 F N -0.329 119.529 119.950 -0.152 0.000 2.776 312 F HA 0.197 4.724 4.527 0.000 0.000 0.300 312 F C 2.143 177.879 175.800 -0.107 0.000 1.116 312 F CA 0.588 58.517 58.000 -0.119 0.000 1.375 312 F CB 0.378 39.318 39.000 -0.100 0.000 1.109 312 F HN 0.166 nan 8.300 nan 0.000 0.585 313 E N -0.476 119.725 120.200 0.001 0.000 2.306 313 E HA 0.248 4.599 4.350 0.000 0.000 0.201 313 E C 1.968 178.510 176.600 -0.096 0.000 0.874 313 E CA 0.516 56.897 56.400 -0.031 0.000 0.972 313 E CB 0.065 29.747 29.700 -0.030 0.000 0.957 313 E HN 0.303 nan 8.360 nan 0.000 0.492 314 L N -0.561 120.578 121.223 -0.141 0.000 2.607 314 L HA 0.319 4.659 4.340 0.000 0.000 0.228 314 L C 1.150 177.909 176.870 -0.184 0.000 1.123 314 L CA 0.564 55.295 54.840 -0.182 0.000 0.890 314 L CB 0.305 42.259 42.059 -0.175 0.000 1.103 314 L HN 0.236 nan 8.230 nan 0.000 0.468 315 G N 0.411 109.085 108.800 -0.209 0.000 2.163 315 G HA2 -0.220 3.740 3.960 0.000 0.000 0.213 315 G HA3 -0.220 3.740 3.960 0.000 0.000 0.213 315 G C 0.408 175.050 174.900 -0.431 0.000 0.991 315 G CA -0.098 44.857 45.100 -0.242 0.000 0.653 315 G HN 0.381 nan 8.290 nan 0.000 0.518 316 A N 0.031 122.511 122.820 -0.566 0.000 3.091 316 A HA 0.865 5.186 4.320 0.000 0.000 0.264 316 A C 0.730 177.697 177.584 -1.028 0.000 1.673 316 A CA 1.216 52.650 52.037 -1.005 0.000 1.362 316 A CB -0.598 17.963 19.000 -0.731 0.000 1.137 316 A HN 2.126 nan 8.150 nan 0.000 0.617 317 A N 0.290 122.622 122.820 -0.814 0.000 2.547 317 A HA 0.835 5.155 4.320 0.000 0.000 0.297 317 A C -0.064 177.478 177.584 -0.071 0.000 1.056 317 A CA 0.073 51.901 52.037 -0.347 0.000 0.688 317 A CB 1.123 19.851 19.000 -0.453 0.000 1.282 317 A HN 1.497 nan 8.150 nan 0.000 0.400 318 G N -0.186 108.718 108.800 0.173 0.000 2.798 318 G HA2 0.697 4.657 3.960 0.000 0.000 0.286 318 G HA3 0.697 4.657 3.960 0.000 0.000 0.286 318 G C -1.345 173.591 174.900 0.060 0.000 1.389 318 G CA -0.528 44.615 45.100 0.071 0.000 0.894 318 G HN 0.847 nan 8.290 nan 0.000 0.488 319 H N -1.442 117.677 119.070 0.082 0.000 2.747 319 H HA 0.548 5.104 4.556 0.000 0.000 0.371 319 H C -1.583 173.751 175.328 0.010 0.000 1.161 319 H CA -0.545 55.574 56.048 0.117 0.000 1.167 319 H CB 2.857 32.680 29.762 0.101 0.000 1.732 319 H HN 0.260 nan 8.280 nan 0.000 0.544 320 F N 1.885 121.976 119.950 0.235 0.000 2.460 320 F HA 0.314 4.841 4.527 0.000 0.000 0.341 320 F C -0.450 175.379 175.800 0.048 0.000 1.130 320 F CA -0.788 57.256 58.000 0.072 0.000 0.962 320 F CB 1.271 40.334 39.000 0.105 0.000 1.171 320 F HN 0.237 nan 8.300 nan 0.000 0.436 321 K N 4.749 125.263 120.400 0.191 0.000 2.292 321 K HA 0.510 4.830 4.320 0.000 0.000 0.270 321 K C -1.089 175.536 176.600 0.043 0.000 1.062 321 K CA -0.555 55.799 56.287 0.113 0.000 0.916 321 K CB 1.639 34.181 32.500 0.071 0.000 1.166 321 K HN 0.268 nan 8.250 nan 0.000 0.458 322 V N 3.172 123.077 119.914 -0.015 0.000 2.370 322 V HA 0.143 4.263 4.120 0.000 0.000 0.279 322 V C 0.653 176.733 176.094 -0.022 0.000 1.029 322 V CA -0.814 61.396 62.300 -0.151 0.000 0.870 322 V CB 0.987 32.557 31.823 -0.422 0.000 0.984 322 V HN 0.816 nan 8.190 nan 0.000 0.451 323 T N 2.448 116.994 114.554 -0.014 0.000 2.874 323 T HA 0.600 4.950 4.350 0.000 0.000 0.281 323 T C 0.797 175.511 174.700 0.023 0.000 0.994 323 T CA 0.001 62.111 62.100 0.018 0.000 1.015 323 T CB 1.477 70.359 68.868 0.023 0.000 1.028 323 T HN 0.874 nan 8.240 nan 0.000 0.523 324 G N 0.000 108.821 108.800 0.034 0.000 5.446 324 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 324 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 324 G CA 0.000 45.124 45.100 0.040 0.000 0.502 324 G HN 0.000 nan 8.290 nan 0.000 0.925