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 3dah_1_C DATA FIRST_RESID 6 DATA SEQUENCE GLMVFTGNAN PALAQEVVKI LGIPLGKAMV SRFSDGEIQV EIQENVRGKD DATA SEQUENCE VFVLQSTCAP TNDNLMELMI MVDALKRASA GRITAAIPYF GYARQDRRPR DATA SEQUENCE SARVAISAKV VANMLEIAGV ERIITMDLHA DQIQGFFDIP VDNIYATPIL DATA SEQUENCE LGDLRKQNYP DLLVVSPDVG GVVRARALAK QLNCDLAIID KRRXXXXXXX DATA SEQUENCE VMNIIGEVEG RTCVIMDDMV DTAGTLCKAA QVLKERGAKQ VFAYATHPVL DATA SEQUENCE SGGAADRIAA SALDELVVTD TIPLSAESLA CPKIRALSSA GLLAETFSRI DATA SEQUENCE RRGDSVM 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 6 G C 0.000 174.949 174.900 0.082 0.000 0.946 6 G CA 0.000 45.136 45.100 0.059 0.000 0.502 7 L N 3.170 124.432 121.223 0.066 0.000 2.369 7 L HA 0.781 5.121 4.340 -0.001 0.000 0.279 7 L C 0.017 176.928 176.870 0.068 0.000 1.108 7 L CA 0.094 54.976 54.840 0.070 0.000 0.852 7 L CB 0.337 42.390 42.059 -0.011 0.000 1.169 7 L HN 0.169 nan 8.230 nan 0.000 0.452 8 M N 5.050 124.735 119.600 0.142 0.000 2.535 8 M HA 0.591 5.071 4.480 -0.001 0.000 0.314 8 M C -1.184 175.228 176.300 0.185 0.000 1.153 8 M CA -0.938 54.437 55.300 0.126 0.000 0.924 8 M CB 2.333 35.065 32.600 0.219 0.000 1.710 8 M HN 0.222 nan 8.290 nan 0.000 0.451 9 V N 2.388 122.330 119.914 0.045 0.000 2.577 9 V HA 0.566 4.685 4.120 -0.001 0.000 0.303 9 V C -1.209 174.843 176.094 -0.069 0.000 1.042 9 V CA -0.503 61.876 62.300 0.132 0.000 0.872 9 V CB 1.795 33.709 31.823 0.152 0.000 0.998 9 V HN 0.654 nan 8.190 nan 0.000 0.423 10 F N 1.786 121.810 119.950 0.123 0.000 2.556 10 F HA 0.777 5.304 4.527 -0.000 0.000 0.327 10 F C 0.505 176.364 175.800 0.097 0.000 1.059 10 F CA -0.494 57.559 58.000 0.088 0.000 0.953 10 F CB 2.420 41.460 39.000 0.066 0.000 1.227 10 F HN 0.430 nan 8.300 nan 0.000 0.478 11 T N 0.036 114.741 114.554 0.250 0.000 2.906 11 T HA 0.694 5.044 4.350 -0.001 0.000 0.295 11 T C -0.065 174.720 174.700 0.143 0.000 1.075 11 T CA -0.429 61.774 62.100 0.172 0.000 1.005 11 T CB 1.374 70.311 68.868 0.115 0.000 1.136 11 T HN 0.799 nan 8.240 nan 0.000 0.498 12 G N 1.148 110.013 108.800 0.108 0.000 2.543 12 G HA2 0.273 4.233 3.960 -0.001 0.000 0.267 12 G HA3 0.273 4.233 3.960 -0.001 0.000 0.267 12 G C 0.487 175.422 174.900 0.059 0.000 1.406 12 G CA -0.576 44.569 45.100 0.075 0.000 1.048 12 G HN 0.812 nan 8.290 nan 0.000 0.548 13 N N -0.297 118.427 118.700 0.041 0.000 2.412 13 N HA 0.137 4.877 4.740 -0.001 0.000 0.184 13 N C 2.076 177.604 175.510 0.030 0.000 1.101 13 N CA 0.458 53.526 53.050 0.030 0.000 0.881 13 N CB 0.354 38.852 38.487 0.018 0.000 0.969 13 N HN 0.432 nan 8.380 nan 0.000 0.459 14 A N 1.919 124.763 122.820 0.039 0.000 1.902 14 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 14 A C 0.965 178.572 177.584 0.039 0.000 1.181 14 A CA 1.168 53.228 52.037 0.039 0.000 0.623 14 A CB -0.201 18.829 19.000 0.050 0.000 0.818 14 A HN 0.555 nan 8.150 nan 0.000 0.443 15 N N -2.188 116.541 118.700 0.048 0.000 2.636 15 N HA 0.120 4.860 4.740 -0.001 0.000 0.287 15 N C -2.542 172.993 175.510 0.042 0.000 1.817 15 N CA -0.849 52.229 53.050 0.046 0.000 0.842 15 N CB 0.681 39.206 38.487 0.063 0.000 1.353 15 N HN 0.165 nan 8.380 nan 0.000 0.500 16 P HA -0.052 nan 4.420 nan 0.000 0.221 16 P C 1.503 178.813 177.300 0.018 0.000 1.150 16 P CA 1.005 64.124 63.100 0.031 0.000 0.800 16 P CB 0.355 32.070 31.700 0.025 0.000 0.787 17 A N 0.381 123.208 122.820 0.012 0.000 1.873 17 A HA -0.153 4.166 4.320 -0.001 0.000 0.215 17 A C 2.212 179.795 177.584 -0.002 0.000 1.186 17 A CA 1.476 53.514 52.037 0.002 0.000 0.616 17 A CB -1.655 17.345 19.000 0.000 0.000 0.823 17 A HN 0.177 nan 8.150 nan 0.000 0.442 18 L N -0.018 121.208 121.223 0.005 0.000 2.042 18 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 18 L C 2.604 179.467 176.870 -0.012 0.000 1.076 18 L CA 2.298 57.137 54.840 -0.002 0.000 0.749 18 L CB -0.809 41.258 42.059 0.015 0.000 0.893 18 L HN 0.346 nan 8.230 nan 0.000 0.432 19 A N -1.445 121.382 122.820 0.011 0.000 1.933 19 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 19 A C 2.198 179.773 177.584 -0.014 0.000 1.175 19 A CA 1.495 53.541 52.037 0.015 0.000 0.628 19 A CB -0.522 18.511 19.000 0.054 0.000 0.814 19 A HN 0.595 nan 8.150 nan 0.000 0.444 20 Q N -0.272 119.518 119.800 -0.016 0.000 2.119 20 Q HA -0.159 4.180 4.340 -0.001 0.000 0.201 20 Q C 1.829 177.806 176.000 -0.038 0.000 0.972 20 Q CA 1.629 57.416 55.803 -0.027 0.000 0.847 20 Q CB -0.230 28.495 28.738 -0.021 0.000 0.903 20 Q HN 0.822 nan 8.270 nan 0.000 0.433 21 E N -0.439 119.736 120.200 -0.041 0.000 2.106 21 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 21 E C 2.121 178.674 176.600 -0.078 0.000 0.984 21 E CA 0.896 57.265 56.400 -0.052 0.000 0.806 21 E CB 0.186 29.858 29.700 -0.047 0.000 0.750 21 E HN 0.065 nan 8.360 nan 0.000 0.458 22 V N 1.304 121.156 119.914 -0.103 0.000 2.295 22 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 22 V C 2.558 178.574 176.094 -0.130 0.000 1.049 22 V CA 1.855 64.053 62.300 -0.170 0.000 1.024 22 V CB -0.543 31.117 31.823 -0.270 0.000 0.648 22 V HN 0.295 nan 8.190 nan 0.000 0.447 23 V N -1.304 118.561 119.914 -0.081 0.000 2.515 23 V HA -0.208 3.911 4.120 -0.001 0.000 0.250 23 V C 2.309 178.368 176.094 -0.058 0.000 1.058 23 V CA 2.183 64.447 62.300 -0.060 0.000 1.064 23 V CB -0.865 30.928 31.823 -0.050 0.000 0.675 23 V HN 0.517 nan 8.190 nan 0.000 0.461 24 K N 0.566 120.933 120.400 -0.055 0.000 2.001 24 K HA -0.172 4.148 4.320 -0.001 0.000 0.214 24 K C 2.126 178.697 176.600 -0.049 0.000 1.050 24 K CA 2.666 58.925 56.287 -0.047 0.000 0.934 24 K CB -0.413 32.061 32.500 -0.043 0.000 0.718 24 K HN 0.568 nan 8.250 nan 0.000 0.443 25 I N 1.160 121.694 120.570 -0.061 0.000 2.208 25 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 25 I C 2.106 178.187 176.117 -0.059 0.000 1.097 25 I CA 1.140 62.403 61.300 -0.061 0.000 1.363 25 I CB -0.173 37.780 38.000 -0.078 0.000 1.051 25 I HN 0.213 nan 8.210 nan 0.000 0.413 26 L N 0.397 121.580 121.223 -0.067 0.000 2.376 26 L HA 0.021 4.361 4.340 -0.001 0.000 0.219 26 L C 1.601 178.446 176.870 -0.042 0.000 1.133 26 L CA 0.753 55.559 54.840 -0.056 0.000 0.816 26 L CB -0.696 41.327 42.059 -0.060 0.000 0.933 26 L HN 0.544 nan 8.230 nan 0.000 0.449 27 G N 1.387 110.163 108.800 -0.040 0.000 2.160 27 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 27 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 27 G C 0.145 175.026 174.900 -0.031 0.000 1.022 27 G CA 0.552 45.632 45.100 -0.032 0.000 0.741 27 G HN 0.490 nan 8.290 nan 0.000 0.508 28 I N -2.857 117.691 120.570 -0.038 0.000 2.846 28 I HA 0.879 5.049 4.170 -0.001 0.000 0.307 28 I C -2.228 173.859 176.117 -0.049 0.000 1.053 28 I CA -3.217 58.059 61.300 -0.040 0.000 1.050 28 I CB 2.214 40.189 38.000 -0.040 0.000 1.239 28 I HN -0.074 nan 8.210 nan 0.000 0.439 29 P HA 0.223 nan 4.420 nan 0.000 0.276 29 P C -0.851 176.384 177.300 -0.108 0.000 1.252 29 P CA -0.469 62.589 63.100 -0.070 0.000 0.802 29 P CB 1.325 32.986 31.700 -0.065 0.000 1.035 30 L N 1.515 122.669 121.223 -0.115 0.000 2.367 30 L HA 0.398 4.738 4.340 -0.001 0.000 0.275 30 L C 0.846 177.544 176.870 -0.287 0.000 1.129 30 L CA 0.198 54.936 54.840 -0.170 0.000 0.839 30 L CB -0.196 41.799 42.059 -0.108 0.000 1.133 30 L HN 0.536 nan 8.230 nan 0.000 0.453 31 G N 4.889 113.335 108.800 -0.591 0.000 2.353 31 G HA2 0.121 4.081 3.960 -0.001 0.000 0.239 31 G HA3 0.121 4.081 3.960 -0.001 0.000 0.239 31 G C -0.551 174.008 174.900 -0.567 0.000 1.295 31 G CA -0.581 43.903 45.100 -1.027 0.000 0.884 31 G HN 0.763 nan 8.290 nan 0.000 0.537 32 K N 0.912 121.223 120.400 -0.148 0.000 2.258 32 K HA 0.654 4.974 4.320 -0.001 0.000 0.284 32 K C -0.333 176.434 176.600 0.279 0.000 1.051 32 K CA -0.428 55.901 56.287 0.070 0.000 0.923 32 K CB 1.636 34.164 32.500 0.046 0.000 1.046 32 K HN 0.519 nan 8.250 nan 0.000 0.474 33 A N 3.857 126.812 122.820 0.225 0.000 2.547 33 A HA 0.385 4.704 4.320 -0.001 0.000 0.297 33 A C -1.088 176.555 177.584 0.098 0.000 1.056 33 A CA -0.950 51.206 52.037 0.198 0.000 0.688 33 A CB 1.645 20.812 19.000 0.278 0.000 1.282 33 A HN 0.895 nan 8.150 nan 0.000 0.400 34 M N 3.105 122.734 119.600 0.049 0.000 2.120 34 M HA 0.545 5.025 4.480 -0.001 0.000 0.354 34 M C -1.610 174.687 176.300 -0.006 0.000 1.287 34 M CA -0.116 55.189 55.300 0.008 0.000 1.103 34 M CB 0.308 32.896 32.600 -0.020 0.000 1.623 34 M HN 0.394 nan 8.290 nan 0.000 0.471 35 V N 4.944 124.854 119.914 -0.006 0.000 2.380 35 V HA 0.546 4.666 4.120 -0.001 0.000 0.286 35 V C -0.392 175.677 176.094 -0.041 0.000 1.015 35 V CA -0.266 62.024 62.300 -0.017 0.000 0.834 35 V CB 0.936 32.770 31.823 0.017 0.000 1.009 35 V HN 1.029 nan 8.190 nan 0.000 0.428 36 S N 4.139 119.787 115.700 -0.085 0.000 3.287 36 S HA 0.746 5.216 4.470 -0.001 0.000 0.324 36 S C -1.465 173.049 174.600 -0.145 0.000 1.205 36 S CA -0.755 57.379 58.200 -0.110 0.000 1.020 36 S CB 1.773 64.888 63.200 -0.142 0.000 1.398 36 S HN 0.598 nan 8.310 nan 0.000 0.679 37 R N 0.063 120.456 120.500 -0.178 0.000 2.725 37 R HA 0.500 4.840 4.340 -0.001 0.000 0.277 37 R C -1.498 174.661 176.300 -0.236 0.000 0.987 37 R CA -0.476 55.534 56.100 -0.150 0.000 0.901 37 R CB 0.518 30.799 30.300 -0.033 0.000 1.207 37 R HN 0.492 nan 8.270 nan 0.000 0.463 38 F N 0.138 120.093 119.950 0.007 0.000 2.390 38 F HA 0.074 4.600 4.527 -0.001 0.000 0.307 38 F C 2.290 178.093 175.800 0.006 0.000 1.227 38 F CA 0.318 58.322 58.000 0.006 0.000 1.179 38 F CB 0.448 39.450 39.000 0.005 0.000 1.280 38 F HN 0.555 nan 8.300 nan 0.000 0.548 39 S N 0.321 116.160 115.700 0.231 0.000 2.383 39 S HA -0.225 4.244 4.470 -0.001 0.000 0.229 39 S C 1.687 176.346 174.600 0.098 0.000 1.030 39 S CA 1.877 60.149 58.200 0.120 0.000 1.002 39 S CB -0.643 62.612 63.200 0.092 0.000 0.829 39 S HN 0.766 nan 8.310 nan 0.000 0.467 40 D N -0.400 120.067 120.400 0.113 0.000 2.363 40 D HA 0.135 4.774 4.640 -0.001 0.000 0.220 40 D C 1.406 177.753 176.300 0.079 0.000 0.994 40 D CA 1.092 55.136 54.000 0.074 0.000 0.890 40 D CB -0.812 40.013 40.800 0.043 0.000 0.906 40 D HN 0.656 nan 8.370 nan 0.000 0.530 41 G N 0.083 108.947 108.800 0.108 0.000 2.176 41 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.232 41 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.232 41 G C -0.067 174.895 174.900 0.102 0.000 0.986 41 G CA 0.032 45.183 45.100 0.084 0.000 0.643 41 G HN 0.460 nan 8.290 nan 0.000 0.522 42 E N -0.260 120.040 120.200 0.166 0.000 2.390 42 E HA 0.471 4.820 4.350 -0.001 0.000 0.261 42 E C 0.599 177.337 176.600 0.230 0.000 1.076 42 E CA -0.513 56.003 56.400 0.194 0.000 0.905 42 E CB 1.022 30.845 29.700 0.206 0.000 0.984 42 E HN 0.365 nan 8.360 nan 0.000 0.427 43 I N 2.455 123.115 120.570 0.150 0.000 2.496 43 I HA -0.037 4.133 4.170 -0.001 0.000 0.285 43 I C 0.347 176.487 176.117 0.039 0.000 1.080 43 I CA 0.463 61.798 61.300 0.060 0.000 1.404 43 I CB 0.546 38.569 38.000 0.040 0.000 1.403 43 I HN 0.369 nan 8.210 nan 0.000 0.539 44 Q N 6.441 126.119 119.800 -0.203 0.000 2.348 44 Q HA 0.572 4.911 4.340 -0.001 0.000 0.265 44 Q C -1.766 174.126 176.000 -0.180 0.000 0.998 44 Q CA -0.556 55.010 55.803 -0.395 0.000 0.831 44 Q CB 1.745 29.842 28.738 -1.068 0.000 1.251 44 Q HN 0.496 nan 8.270 nan 0.000 0.456 45 V N 3.833 123.702 119.914 -0.075 0.000 2.709 45 V HA 0.504 4.624 4.120 -0.001 0.000 0.308 45 V C -1.019 175.061 176.094 -0.023 0.000 1.062 45 V CA -0.630 61.645 62.300 -0.041 0.000 0.901 45 V CB 2.033 33.844 31.823 -0.020 0.000 1.003 45 V HN 0.863 nan 8.190 nan 0.000 0.425 46 E N 4.153 124.342 120.200 -0.018 0.000 2.287 46 E HA 0.412 4.762 4.350 -0.001 0.000 0.274 46 E C -1.585 175.020 176.600 0.007 0.000 0.896 46 E CA -0.725 55.673 56.400 -0.004 0.000 0.788 46 E CB 1.587 31.290 29.700 0.004 0.000 1.244 46 E HN 0.504 nan 8.360 nan 0.000 0.408 47 I N 4.292 124.852 120.570 -0.015 0.000 2.379 47 I HA 0.076 4.245 4.170 -0.001 0.000 0.290 47 I C 0.692 176.845 176.117 0.060 0.000 1.063 47 I CA 0.361 61.658 61.300 -0.005 0.000 1.351 47 I CB 0.930 38.847 38.000 -0.139 0.000 1.410 47 I HN 0.734 nan 8.210 nan 0.000 0.505 48 Q N 5.407 125.283 119.800 0.127 0.000 2.201 48 Q HA 0.145 4.485 4.340 -0.001 0.000 0.217 48 Q C -0.147 175.917 176.000 0.107 0.000 0.860 48 Q CA -0.053 55.808 55.803 0.097 0.000 0.984 48 Q CB 0.567 29.353 28.738 0.080 0.000 1.095 48 Q HN 0.752 nan 8.270 nan 0.000 0.477 49 E N -0.951 119.334 120.200 0.143 0.000 2.430 49 E HA 0.240 4.589 4.350 -0.001 0.000 0.279 49 E C -1.009 175.664 176.600 0.121 0.000 1.003 49 E CA -1.105 55.370 56.400 0.124 0.000 0.801 49 E CB 0.514 30.292 29.700 0.129 0.000 1.313 49 E HN -0.175 nan 8.360 nan 0.000 0.459 50 N N 1.121 119.874 118.700 0.089 0.000 2.440 50 N HA -0.003 4.736 4.740 -0.001 0.000 0.265 50 N C 0.399 175.967 175.510 0.097 0.000 1.239 50 N CA 0.259 53.352 53.050 0.072 0.000 0.909 50 N CB 1.288 39.807 38.487 0.053 0.000 1.066 50 N HN 0.540 nan 8.380 nan 0.000 0.474 51 V N 1.757 121.718 119.914 0.078 0.000 3.380 51 V HA 0.356 4.476 4.120 -0.001 0.000 0.307 51 V C 0.886 177.012 176.094 0.055 0.000 1.434 51 V CA -0.501 61.853 62.300 0.090 0.000 1.075 51 V CB -0.648 31.209 31.823 0.057 0.000 0.954 51 V HN 0.536 nan 8.190 nan 0.000 0.444 52 R N 1.832 122.356 120.500 0.040 0.000 2.513 52 R HA 0.329 4.669 4.340 -0.001 0.000 0.333 52 R C 1.470 177.788 176.300 0.030 0.000 0.925 52 R CA 1.332 57.448 56.100 0.027 0.000 1.072 52 R CB -0.374 29.939 30.300 0.023 0.000 0.914 52 R HN 0.927 nan 8.270 nan 0.000 0.408 53 G N 3.111 111.926 108.800 0.024 0.000 2.184 53 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.264 53 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.264 53 G C -0.127 174.795 174.900 0.037 0.000 0.975 53 G CA 0.166 45.281 45.100 0.025 0.000 0.642 53 G HN 0.498 nan 8.290 nan 0.000 0.536 54 K N 0.639 121.070 120.400 0.051 0.000 2.126 54 K HA 0.381 4.700 4.320 -0.001 0.000 0.257 54 K C -0.392 176.256 176.600 0.079 0.000 1.007 54 K CA -0.700 55.632 56.287 0.075 0.000 0.928 54 K CB 0.740 33.304 32.500 0.106 0.000 1.013 54 K HN 0.141 nan 8.250 nan 0.000 0.473 55 D N 1.625 122.090 120.400 0.108 0.000 2.380 55 D HA 0.168 4.807 4.640 -0.001 0.000 0.230 55 D C -1.096 175.341 176.300 0.229 0.000 1.154 55 D CA -0.345 53.737 54.000 0.137 0.000 0.859 55 D CB 0.438 41.344 40.800 0.177 0.000 1.045 55 D HN -0.004 nan 8.370 nan 0.000 0.495 56 V N 5.205 125.208 119.914 0.148 0.000 2.417 56 V HA 0.431 4.550 4.120 -0.001 0.000 0.291 56 V C -0.121 176.046 176.094 0.122 0.000 1.024 56 V CA -0.708 61.722 62.300 0.217 0.000 0.861 56 V CB 1.150 33.052 31.823 0.132 0.000 0.985 56 V HN 0.339 nan 8.190 nan 0.000 0.436 57 F N 3.278 123.231 119.950 0.006 0.000 2.458 57 F HA 0.617 5.144 4.527 -0.001 0.000 0.336 57 F C 0.013 175.844 175.800 0.052 0.000 1.114 57 F CA -0.967 56.969 58.000 -0.106 0.000 0.987 57 F CB 2.096 40.866 39.000 -0.384 0.000 1.130 57 F HN 0.161 nan 8.300 nan 0.000 0.458 58 V N 5.056 125.062 119.914 0.153 0.000 2.334 58 V HA 0.245 4.365 4.120 -0.001 0.000 0.281 58 V C -0.599 175.615 176.094 0.200 0.000 1.016 58 V CA -0.680 61.733 62.300 0.189 0.000 0.832 58 V CB 1.486 33.372 31.823 0.104 0.000 0.999 58 V HN 0.465 nan 8.190 nan 0.000 0.439 59 L N 5.413 126.792 121.223 0.260 0.000 2.268 59 L HA 0.627 4.966 4.340 -0.001 0.000 0.289 59 L C -0.253 176.723 176.870 0.177 0.000 1.064 59 L CA 0.451 55.449 54.840 0.263 0.000 0.824 59 L CB 0.836 43.079 42.059 0.306 0.000 1.202 59 L HN 0.820 nan 8.230 nan 0.000 0.433 60 Q N 3.098 122.988 119.800 0.150 0.000 2.567 60 Q HA 0.387 4.727 4.340 -0.001 0.000 0.233 60 Q C -1.180 174.880 176.000 0.099 0.000 0.833 60 Q CA -0.046 55.823 55.803 0.110 0.000 0.844 60 Q CB 1.402 30.191 28.738 0.086 0.000 1.423 60 Q HN 0.683 nan 8.270 nan 0.000 0.442 61 S N 1.447 117.212 115.700 0.108 0.000 2.572 61 S HA 0.243 4.713 4.470 -0.001 0.000 0.279 61 S C 0.168 174.813 174.600 0.075 0.000 1.341 61 S CA 0.281 58.549 58.200 0.113 0.000 1.043 61 S CB 0.595 63.890 63.200 0.159 0.000 0.887 61 S HN 0.628 nan 8.310 nan 0.000 0.516 62 T N -0.432 114.142 114.554 0.033 0.000 3.273 62 T HA 0.342 4.691 4.350 -0.001 0.000 0.242 62 T C 0.579 175.326 174.700 0.078 0.000 1.228 62 T CA -0.844 61.249 62.100 -0.012 0.000 1.173 62 T CB -1.481 67.296 68.868 -0.152 0.000 1.134 62 T HN 0.661 nan 8.240 nan 0.000 0.635 63 C N 0.209 119.604 119.300 0.159 0.000 2.411 63 C HA 0.895 5.355 4.460 -0.001 0.000 0.358 63 C C 1.325 176.333 174.990 0.031 0.000 1.349 63 C CA -1.416 57.685 59.018 0.139 0.000 2.326 63 C CB -0.499 27.256 27.740 0.025 0.000 2.166 63 C HN 0.817 nan 8.230 nan 0.000 0.609 64 A N 2.299 125.113 122.820 -0.010 0.000 2.567 64 A HA 0.439 4.759 4.320 -0.001 0.000 0.240 64 A C -1.680 175.898 177.584 -0.010 0.000 1.053 64 A CA -0.288 51.736 52.037 -0.022 0.000 0.755 64 A CB -0.857 18.122 19.000 -0.036 0.000 0.978 64 A HN 0.857 nan 8.150 nan 0.000 0.507 65 P HA 0.156 nan 4.420 nan 0.000 0.276 65 P C 0.728 178.030 177.300 0.003 0.000 1.264 65 P CA -0.070 63.029 63.100 -0.002 0.000 0.769 65 P CB 0.752 32.456 31.700 0.006 0.000 0.840 66 T N 2.514 117.061 114.554 -0.012 0.000 2.652 66 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 66 T C 1.537 176.261 174.700 0.041 0.000 1.039 66 T CA 2.085 64.173 62.100 -0.021 0.000 1.153 66 T CB -0.662 68.121 68.868 -0.141 0.000 0.863 66 T HN 0.497 nan 8.240 nan 0.000 0.428 67 N N 1.024 119.768 118.700 0.075 0.000 2.142 67 N HA -0.097 4.643 4.740 -0.001 0.000 0.186 67 N C 1.551 177.091 175.510 0.050 0.000 1.023 67 N CA 1.112 54.217 53.050 0.091 0.000 0.852 67 N CB -0.148 38.394 38.487 0.091 0.000 0.998 67 N HN 0.268 nan 8.380 nan 0.000 0.424 68 D N 0.855 121.278 120.400 0.037 0.000 2.092 68 D HA -0.121 4.519 4.640 -0.001 0.000 0.193 68 D C 1.557 177.871 176.300 0.025 0.000 0.994 68 D CA 1.007 55.024 54.000 0.028 0.000 0.828 68 D CB -0.504 40.309 40.800 0.022 0.000 0.963 68 D HN 0.204 nan 8.370 nan 0.000 0.450 69 N N 0.368 119.082 118.700 0.023 0.000 2.149 69 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 69 N C 1.849 177.369 175.510 0.017 0.000 1.019 69 N CA 0.322 53.385 53.050 0.021 0.000 0.857 69 N CB -0.384 38.116 38.487 0.022 0.000 0.997 69 N HN 0.165 nan 8.380 nan 0.000 0.426 70 L N 0.543 121.776 121.223 0.016 0.000 2.056 70 L HA 0.024 4.364 4.340 -0.001 0.000 0.207 70 L C 1.951 178.829 176.870 0.012 0.000 1.078 70 L CA 1.447 56.291 54.840 0.007 0.000 0.749 70 L CB -0.427 41.643 42.059 0.017 0.000 0.901 70 L HN 0.026 nan 8.230 nan 0.000 0.433 71 M N -0.844 118.767 119.600 0.019 0.000 2.254 71 M HA -0.110 4.370 4.480 -0.001 0.000 0.265 71 M C 2.110 178.420 176.300 0.018 0.000 1.066 71 M CA 1.164 56.475 55.300 0.018 0.000 1.123 71 M CB -1.009 31.605 32.600 0.022 0.000 1.388 71 M HN 0.355 nan 8.290 nan 0.000 0.425 72 E N 0.247 120.458 120.200 0.019 0.000 2.038 72 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 72 E C 1.979 178.589 176.600 0.017 0.000 1.000 72 E CA 1.183 57.593 56.400 0.018 0.000 0.803 72 E CB -0.281 29.432 29.700 0.021 0.000 0.750 72 E HN 0.216 nan 8.360 nan 0.000 0.448 73 L N 0.881 122.116 121.223 0.020 0.000 1.989 73 L HA -0.238 4.102 4.340 -0.001 0.000 0.211 73 L C 2.224 179.100 176.870 0.011 0.000 1.071 73 L CA 1.798 56.651 54.840 0.021 0.000 0.749 73 L CB -0.454 41.619 42.059 0.024 0.000 0.890 73 L HN 0.173 nan 8.230 nan 0.000 0.431 74 M N -0.993 118.614 119.600 0.011 0.000 2.082 74 M HA -0.253 4.227 4.480 -0.001 0.000 0.258 74 M C 2.444 178.744 176.300 0.000 0.000 1.069 74 M CA 1.997 57.301 55.300 0.007 0.000 1.102 74 M CB -1.093 31.511 32.600 0.007 0.000 1.336 74 M HN 0.321 nan 8.290 nan 0.000 0.404 75 I N -0.589 119.983 120.570 0.002 0.000 2.333 75 I HA -0.262 3.907 4.170 -0.001 0.000 0.246 75 I C 2.512 178.619 176.117 -0.017 0.000 1.106 75 I CA 0.789 62.090 61.300 0.001 0.000 1.411 75 I CB -0.222 37.787 38.000 0.015 0.000 1.082 75 I HN 0.230 nan 8.210 nan 0.000 0.420 76 M N -0.219 119.367 119.600 -0.023 0.000 2.108 76 M HA -0.219 4.261 4.480 -0.001 0.000 0.261 76 M C 2.416 178.668 176.300 -0.080 0.000 1.066 76 M CA 1.617 56.883 55.300 -0.056 0.000 1.107 76 M CB -0.504 32.072 32.600 -0.039 0.000 1.356 76 M HN 0.107 nan 8.290 nan 0.000 0.406 77 V N 0.600 120.484 119.914 -0.050 0.000 2.287 77 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 77 V C 1.890 177.953 176.094 -0.053 0.000 1.053 77 V CA 2.422 64.691 62.300 -0.052 0.000 1.027 77 V CB -0.750 31.057 31.823 -0.026 0.000 0.646 77 V HN 0.478 nan 8.190 nan 0.000 0.447 78 D N -0.110 120.268 120.400 -0.037 0.000 2.117 78 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 78 D C 2.104 178.380 176.300 -0.041 0.000 0.987 78 D CA 1.456 55.438 54.000 -0.031 0.000 0.829 78 D CB -0.164 40.626 40.800 -0.017 0.000 0.961 78 D HN 0.386 nan 8.370 nan 0.000 0.460 79 A N -0.051 122.738 122.820 -0.052 0.000 1.902 79 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 79 A C 2.352 179.881 177.584 -0.091 0.000 1.181 79 A CA 1.069 53.068 52.037 -0.063 0.000 0.623 79 A CB -0.814 18.144 19.000 -0.071 0.000 0.818 79 A HN 0.360 nan 8.150 nan 0.000 0.443 80 L N -0.767 120.379 121.223 -0.128 0.000 2.056 80 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 80 L C 2.659 179.477 176.870 -0.087 0.000 1.078 80 L CA 1.654 56.405 54.840 -0.149 0.000 0.749 80 L CB -0.404 41.538 42.059 -0.194 0.000 0.901 80 L HN 0.382 nan 8.230 nan 0.000 0.433 81 K N 0.499 120.859 120.400 -0.066 0.000 2.026 81 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 81 K C 2.245 178.824 176.600 -0.034 0.000 1.048 81 K CA 1.428 57.688 56.287 -0.044 0.000 0.929 81 K CB 0.028 32.507 32.500 -0.035 0.000 0.713 81 K HN 0.264 nan 8.250 nan 0.000 0.439 82 R N -0.427 120.053 120.500 -0.033 0.000 2.189 82 R HA -0.007 4.333 4.340 -0.001 0.000 0.218 82 R C 1.700 177.987 176.300 -0.023 0.000 1.074 82 R CA 0.760 56.846 56.100 -0.024 0.000 0.991 82 R CB 0.006 30.294 30.300 -0.019 0.000 0.883 82 R HN 0.111 nan 8.270 nan 0.000 0.457 83 A N 0.699 123.499 122.820 -0.033 0.000 2.302 83 A HA 0.108 4.427 4.320 -0.001 0.000 0.219 83 A C 0.392 177.964 177.584 -0.019 0.000 1.243 83 A CA -0.031 51.990 52.037 -0.027 0.000 0.856 83 A CB 0.093 19.069 19.000 -0.040 0.000 0.893 83 A HN 0.169 nan 8.150 nan 0.000 0.491 84 S N -1.609 114.080 115.700 -0.019 0.000 3.749 84 S HA -0.159 4.310 4.470 -0.001 0.000 0.348 84 S C 0.565 175.160 174.600 -0.008 0.000 1.045 84 S CA 0.267 58.460 58.200 -0.011 0.000 1.051 84 S CB -2.416 60.782 63.200 -0.004 0.000 0.898 84 S HN 1.785 nan 8.310 nan 0.000 0.472 85 A N 0.776 123.585 122.820 -0.018 0.000 2.531 85 A HA 0.572 4.892 4.320 -0.001 0.000 0.236 85 A C 1.597 179.178 177.584 -0.005 0.000 1.062 85 A CA 0.371 52.403 52.037 -0.009 0.000 0.760 85 A CB -0.017 18.967 19.000 -0.027 0.000 0.995 85 A HN 1.007 nan 8.150 nan 0.000 0.501 86 G N 0.731 109.536 108.800 0.008 0.000 2.422 86 G HA2 0.091 4.051 3.960 -0.001 0.000 0.218 86 G HA3 0.091 4.051 3.960 -0.001 0.000 0.218 86 G C 0.806 175.699 174.900 -0.011 0.000 1.146 86 G CA 1.150 46.252 45.100 0.005 0.000 0.769 86 G HN 0.913 nan 8.290 nan 0.000 0.547 87 R N -1.082 119.406 120.500 -0.021 0.000 2.579 87 R HA 0.497 4.837 4.340 -0.001 0.000 0.260 87 R C -1.966 174.278 176.300 -0.093 0.000 1.103 87 R CA -0.693 55.373 56.100 -0.056 0.000 0.942 87 R CB 1.083 31.349 30.300 -0.057 0.000 1.251 87 R HN 0.040 nan 8.270 nan 0.000 0.450 88 I N 2.947 123.441 120.570 -0.127 0.000 2.418 88 I HA 0.358 4.528 4.170 -0.001 0.000 0.287 88 I C -0.594 175.378 176.117 -0.243 0.000 1.008 88 I CA -0.743 60.462 61.300 -0.157 0.000 1.104 88 I CB 2.407 40.347 38.000 -0.100 0.000 1.264 88 I HN 0.505 nan 8.210 nan 0.000 0.438 89 T N 4.843 119.165 114.554 -0.388 0.000 2.807 89 T HA 0.610 4.960 4.350 -0.001 0.000 0.279 89 T C -0.141 174.380 174.700 -0.298 0.000 0.993 89 T CA -0.554 61.253 62.100 -0.488 0.000 0.970 89 T CB 1.731 69.938 68.868 -1.103 0.000 0.950 89 T HN 0.642 nan 8.240 nan 0.000 0.441 90 A N 2.502 125.216 122.820 -0.175 0.000 2.280 90 A HA 0.716 5.036 4.320 -0.001 0.000 0.320 90 A C 0.395 177.969 177.584 -0.017 0.000 1.366 90 A CA -0.806 51.198 52.037 -0.054 0.000 0.938 90 A CB 0.014 19.018 19.000 0.006 0.000 1.157 90 A HN 0.989 nan 8.150 nan 0.000 0.536 91 A N 3.686 126.540 122.820 0.056 0.000 2.316 91 A HA 0.608 4.927 4.320 -0.001 0.000 0.311 91 A C -0.181 177.518 177.584 0.191 0.000 1.339 91 A CA -0.206 51.935 52.037 0.173 0.000 0.960 91 A CB -0.507 18.717 19.000 0.374 0.000 1.152 91 A HN 0.746 nan 8.150 nan 0.000 0.547 92 I N 4.907 125.579 120.570 0.169 0.000 2.620 92 I HA 0.206 4.376 4.170 -0.001 0.000 0.280 92 I C -1.952 174.272 176.117 0.179 0.000 1.143 92 I CA -1.745 59.656 61.300 0.168 0.000 1.163 92 I CB 1.580 39.697 38.000 0.194 0.000 1.461 92 I HN 0.385 nan 8.210 nan 0.000 0.530 93 P HA -0.220 nan 4.420 nan 0.000 0.214 93 P C -0.009 177.417 177.300 0.210 0.000 1.163 93 P CA 1.455 64.692 63.100 0.230 0.000 0.889 93 P CB 0.049 31.895 31.700 0.243 0.000 0.790 94 Y N -0.482 119.786 120.300 -0.054 0.000 2.335 94 Y HA 0.445 4.995 4.550 -0.001 0.000 0.339 94 Y C -0.834 175.011 175.900 -0.091 0.000 0.987 94 Y CA -1.520 56.352 58.100 -0.380 0.000 1.140 94 Y CB 0.144 38.338 38.460 -0.443 0.000 1.173 94 Y HN -0.236 nan 8.280 nan 0.000 0.486 95 F N 6.393 125.894 119.950 -0.747 0.000 2.368 95 F HA 0.499 5.025 4.527 -0.001 0.000 0.362 95 F C 0.837 176.225 175.800 -0.687 0.000 1.137 95 F CA -0.623 57.090 58.000 -0.479 0.000 1.161 95 F CB 0.150 39.022 39.000 -0.213 0.000 1.265 95 F HN 0.745 nan 8.300 nan 0.000 0.530 96 G N 4.043 112.420 108.800 -0.706 0.000 2.414 96 G HA2 0.104 4.063 3.960 -0.001 0.000 0.236 96 G HA3 0.104 4.063 3.960 -0.001 0.000 0.236 96 G C -0.558 174.186 174.900 -0.259 0.000 1.293 96 G CA 0.109 44.915 45.100 -0.489 0.000 0.869 96 G HN 0.910 nan 8.290 nan 0.000 0.556 97 Y N -0.793 119.437 120.300 -0.117 0.000 4.936 97 Y HA -0.324 4.226 4.550 -0.001 0.000 0.260 97 Y C 2.325 178.294 175.900 0.116 0.000 0.928 97 Y CA 0.843 58.941 58.100 -0.002 0.000 1.869 97 Y CB -1.689 36.765 38.460 -0.011 0.000 1.344 97 Y HN 0.770 nan 8.280 nan 0.000 0.521 98 A N 0.259 123.230 122.820 0.252 0.000 1.978 98 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 98 A C 2.176 179.839 177.584 0.132 0.000 1.170 98 A CA 1.920 54.117 52.037 0.266 0.000 0.636 98 A CB -0.457 18.659 19.000 0.193 0.000 0.810 98 A HN 0.565 nan 8.150 nan 0.000 0.448 99 R N -1.276 119.189 120.500 -0.059 0.000 2.280 99 R HA -0.024 4.315 4.340 -0.001 0.000 0.207 99 R C 0.613 176.949 176.300 0.060 0.000 1.043 99 R CA 0.768 56.761 56.100 -0.178 0.000 1.006 99 R CB 0.016 30.171 30.300 -0.242 0.000 0.885 99 R HN 0.447 nan 8.270 nan 0.000 0.467 100 Q N 1.188 121.079 119.800 0.151 0.000 2.834 100 Q HA 0.010 4.349 4.340 -0.001 0.000 0.271 100 Q C -0.715 175.416 176.000 0.219 0.000 1.196 100 Q CA -0.135 55.772 55.803 0.173 0.000 1.063 100 Q CB 0.487 29.338 28.738 0.189 0.000 1.265 100 Q HN 0.167 nan 8.270 nan 0.000 0.526 101 D N 1.085 121.634 120.400 0.249 0.000 2.433 101 D HA 0.105 4.745 4.640 -0.001 0.000 0.211 101 D C 0.016 176.505 176.300 0.314 0.000 1.114 101 D CA -0.119 54.109 54.000 0.380 0.000 0.837 101 D CB 0.364 41.368 40.800 0.339 0.000 0.984 101 D HN 0.492 nan 8.370 nan 0.000 0.505 102 R N -1.543 119.063 120.500 0.177 0.000 2.747 102 R HA 0.593 4.933 4.340 -0.001 0.000 0.272 102 R C -1.309 175.032 176.300 0.069 0.000 1.032 102 R CA -1.060 55.111 56.100 0.119 0.000 0.896 102 R CB 0.946 31.318 30.300 0.121 0.000 1.253 102 R HN -0.249 nan 8.270 nan 0.000 0.461 103 R N 0.766 121.293 120.500 0.046 0.000 2.332 103 R HA 0.350 4.689 4.340 -0.001 0.000 0.306 103 R C -2.462 173.859 176.300 0.034 0.000 1.117 103 R CA -1.806 54.312 56.100 0.030 0.000 1.108 103 R CB 1.429 31.735 30.300 0.010 0.000 1.126 103 R HN 0.375 nan 8.270 nan 0.000 0.548 104 P HA 0.050 nan 4.420 nan 0.000 0.267 104 P C -0.551 176.766 177.300 0.029 0.000 1.205 104 P CA -0.282 62.842 63.100 0.039 0.000 0.765 104 P CB 0.631 32.358 31.700 0.044 0.000 0.828 105 R N 2.331 122.846 120.500 0.027 0.000 3.516 105 R HA -0.196 4.144 4.340 -0.001 0.000 0.271 105 R C 0.149 176.459 176.300 0.016 0.000 1.098 105 R CA 0.656 56.768 56.100 0.020 0.000 0.732 105 R CB -2.869 27.442 30.300 0.020 0.000 1.152 105 R HN 0.515 nan 8.270 nan 0.000 0.455 106 S N -2.846 112.863 115.700 0.016 0.000 3.533 106 S HA -0.279 4.190 4.470 -0.001 0.000 0.347 106 S C 0.662 175.267 174.600 0.008 0.000 1.101 106 S CA 0.796 59.002 58.200 0.010 0.000 1.009 106 S CB -1.045 62.159 63.200 0.007 0.000 0.916 106 S HN 0.849 nan 8.310 nan 0.000 0.496 107 A N 1.089 123.916 122.820 0.012 0.000 2.483 107 A HA 0.320 4.640 4.320 -0.001 0.000 0.238 107 A C 0.875 178.463 177.584 0.006 0.000 1.070 107 A CA 0.036 52.079 52.037 0.011 0.000 0.770 107 A CB 0.157 19.167 19.000 0.016 0.000 1.008 107 A HN 0.534 nan 8.150 nan 0.000 0.497 108 R N 1.168 121.669 120.500 0.003 0.000 4.154 108 R HA 0.215 4.555 4.340 -0.001 0.000 0.186 108 R C 0.028 176.326 176.300 -0.003 0.000 1.750 108 R CA 0.012 56.111 56.100 -0.003 0.000 1.431 108 R CB -0.950 29.347 30.300 -0.004 0.000 1.383 108 R HN 0.598 nan 8.270 nan 0.000 0.788 109 V N -2.563 117.350 119.914 -0.002 0.000 3.096 109 V HA 0.870 4.989 4.120 -0.001 0.000 0.319 109 V C 0.240 176.324 176.094 -0.016 0.000 1.103 109 V CA -1.372 60.928 62.300 -0.001 0.000 1.016 109 V CB 1.732 33.563 31.823 0.014 0.000 1.090 109 V HN 0.300 nan 8.190 nan 0.000 0.449 110 A N 1.258 124.064 122.820 -0.022 0.000 2.279 110 A HA 0.790 5.109 4.320 -0.001 0.000 0.303 110 A C -0.099 177.458 177.584 -0.045 0.000 1.108 110 A CA -0.774 51.233 52.037 -0.050 0.000 0.830 110 A CB 0.293 19.250 19.000 -0.070 0.000 1.106 110 A HN 0.882 nan 8.150 nan 0.000 0.493 111 I N 2.416 122.933 120.570 -0.088 0.000 2.257 111 I HA 0.067 4.236 4.170 -0.001 0.000 0.290 111 I C 0.897 176.944 176.117 -0.118 0.000 1.137 111 I CA -0.047 61.194 61.300 -0.098 0.000 1.255 111 I CB 0.496 38.373 38.000 -0.205 0.000 1.485 111 I HN 0.676 nan 8.210 nan 0.000 0.534 112 S N 3.382 119.050 115.700 -0.052 0.000 2.399 112 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 112 S C 2.286 176.861 174.600 -0.042 0.000 1.022 112 S CA 1.321 59.442 58.200 -0.131 0.000 0.983 112 S CB 0.008 63.098 63.200 -0.184 0.000 0.803 112 S HN 0.791 nan 8.310 nan 0.000 0.480 113 A N 1.681 124.598 122.820 0.161 0.000 1.972 113 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 113 A C 2.030 179.761 177.584 0.245 0.000 1.169 113 A CA 1.909 54.178 52.037 0.387 0.000 0.635 113 A CB -0.418 18.916 19.000 0.556 0.000 0.810 113 A HN 0.369 nan 8.150 nan 0.000 0.446 114 K N -0.237 120.097 120.400 -0.110 0.000 2.116 114 K HA 0.041 4.360 4.320 -0.001 0.000 0.203 114 K C 1.598 178.051 176.600 -0.245 0.000 1.052 114 K CA 1.509 57.561 56.287 -0.392 0.000 0.952 114 K CB -0.590 31.425 32.500 -0.808 0.000 0.729 114 K HN 0.153 nan 8.250 nan 0.000 0.446 115 V N 0.345 120.143 119.914 -0.193 0.000 2.295 115 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 115 V C 2.257 178.275 176.094 -0.127 0.000 1.049 115 V CA 1.769 63.968 62.300 -0.168 0.000 1.024 115 V CB -0.366 31.343 31.823 -0.190 0.000 0.648 115 V HN 0.135 nan 8.190 nan 0.000 0.447 116 V N 0.274 120.136 119.914 -0.086 0.000 2.295 116 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 116 V C 2.725 178.851 176.094 0.052 0.000 1.049 116 V CA 1.926 64.221 62.300 -0.009 0.000 1.024 116 V CB -1.260 30.581 31.823 0.029 0.000 0.648 116 V HN 0.553 nan 8.190 nan 0.000 0.447 117 A N 0.603 123.398 122.820 -0.041 0.000 1.873 117 A HA -0.343 3.977 4.320 -0.001 0.000 0.218 117 A C 2.058 179.497 177.584 -0.242 0.000 1.193 117 A CA 2.648 54.393 52.037 -0.488 0.000 0.629 117 A CB -1.056 17.272 19.000 -1.120 0.000 0.826 117 A HN 0.697 nan 8.150 nan 0.000 0.447 118 N N -0.975 117.611 118.700 -0.189 0.000 2.149 118 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 118 N C 1.899 177.382 175.510 -0.046 0.000 1.019 118 N CA 1.548 54.534 53.050 -0.108 0.000 0.857 118 N CB -0.245 38.172 38.487 -0.116 0.000 0.997 118 N HN 0.505 nan 8.380 nan 0.000 0.426 119 M N 0.521 120.099 119.600 -0.037 0.000 2.086 119 M HA -0.151 4.329 4.480 -0.001 0.000 0.261 119 M C 1.939 178.255 176.300 0.026 0.000 1.067 119 M CA 1.445 56.737 55.300 -0.013 0.000 1.116 119 M CB -0.244 32.342 32.600 -0.023 0.000 1.348 119 M HN 0.170 nan 8.290 nan 0.000 0.407 120 L N -0.546 120.724 121.223 0.077 0.000 2.083 120 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 120 L C 2.215 179.149 176.870 0.108 0.000 1.083 120 L CA 1.335 56.249 54.840 0.123 0.000 0.752 120 L CB -0.667 41.544 42.059 0.254 0.000 0.899 120 L HN 0.351 nan 8.230 nan 0.000 0.433 121 E N 0.096 120.362 120.200 0.110 0.000 2.106 121 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 121 E C 2.221 178.845 176.600 0.039 0.000 0.984 121 E CA 0.982 57.435 56.400 0.087 0.000 0.806 121 E CB 0.013 29.764 29.700 0.085 0.000 0.750 121 E HN 0.438 nan 8.360 nan 0.000 0.458 122 I N 0.348 120.930 120.570 0.021 0.000 2.928 122 I HA -0.125 4.045 4.170 -0.001 0.000 0.266 122 I C 2.009 178.128 176.117 0.004 0.000 1.234 122 I CA 0.262 61.565 61.300 0.005 0.000 1.483 122 I CB 0.132 38.128 38.000 -0.007 0.000 1.097 122 I HN 0.033 nan 8.210 nan 0.000 0.455 123 A N 0.046 122.872 122.820 0.010 0.000 2.067 123 A HA 0.178 4.497 4.320 -0.001 0.000 0.217 123 A C 1.770 179.353 177.584 -0.001 0.000 1.156 123 A CA 1.053 53.092 52.037 0.004 0.000 0.683 123 A CB -0.414 18.591 19.000 0.009 0.000 0.808 123 A HN 0.583 nan 8.150 nan 0.000 0.455 124 G N -2.005 106.798 108.800 0.005 0.000 2.159 124 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.170 124 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.170 124 G C 0.035 174.928 174.900 -0.011 0.000 1.007 124 G CA -0.140 44.957 45.100 -0.005 0.000 0.672 124 G HN 0.675 nan 8.290 nan 0.000 0.507 125 V N 0.965 120.881 119.914 0.003 0.000 2.540 125 V HA 0.168 4.287 4.120 -0.001 0.000 0.297 125 V C 1.415 177.500 176.094 -0.015 0.000 1.024 125 V CA 1.248 63.543 62.300 -0.009 0.000 1.105 125 V CB 1.205 33.047 31.823 0.031 0.000 0.938 125 V HN 0.519 nan 8.190 nan 0.000 0.482 126 E N 4.339 124.501 120.200 -0.063 0.000 2.364 126 E HA 0.146 4.496 4.350 -0.001 0.000 0.196 126 E C 0.538 177.087 176.600 -0.085 0.000 0.990 126 E CA 0.116 56.478 56.400 -0.064 0.000 0.886 126 E CB 0.470 30.123 29.700 -0.079 0.000 0.866 126 E HN 0.773 nan 8.360 nan 0.000 0.493 127 R N -0.001 120.419 120.500 -0.133 0.000 2.690 127 R HA 0.405 4.745 4.340 -0.001 0.000 0.269 127 R C -1.525 174.649 176.300 -0.210 0.000 1.037 127 R CA -0.762 55.238 56.100 -0.168 0.000 0.877 127 R CB 0.847 31.044 30.300 -0.172 0.000 1.255 127 R HN -0.175 nan 8.270 nan 0.000 0.467 128 I N 2.703 123.116 120.570 -0.261 0.000 2.474 128 I HA 0.463 4.632 4.170 -0.001 0.000 0.294 128 I C -0.057 175.947 176.117 -0.188 0.000 1.005 128 I CA -1.109 60.029 61.300 -0.271 0.000 1.113 128 I CB 1.806 39.476 38.000 -0.550 0.000 1.289 128 I HN 0.586 nan 8.210 nan 0.000 0.436 129 I N 4.405 124.921 120.570 -0.089 0.000 2.406 129 I HA 0.421 4.591 4.170 -0.001 0.000 0.290 129 I C 0.191 176.330 176.117 0.036 0.000 0.999 129 I CA -0.204 61.096 61.300 0.001 0.000 1.124 129 I CB 2.137 40.212 38.000 0.126 0.000 1.289 129 I HN 0.494 nan 8.210 nan 0.000 0.441 130 T N 6.243 120.801 114.554 0.007 0.000 2.865 130 T HA 0.626 4.976 4.350 -0.001 0.000 0.294 130 T C -1.243 173.482 174.700 0.041 0.000 1.119 130 T CA -0.673 61.453 62.100 0.043 0.000 1.007 130 T CB 1.849 70.708 68.868 -0.015 0.000 1.225 130 T HN 0.555 nan 8.240 nan 0.000 0.515 131 M N 2.325 121.995 119.600 0.116 0.000 2.253 131 M HA 0.349 4.828 4.480 -0.001 0.000 0.314 131 M C -0.820 175.611 176.300 0.218 0.000 1.019 131 M CA -0.254 55.127 55.300 0.136 0.000 0.932 131 M CB 1.084 33.820 32.600 0.227 0.000 1.606 131 M HN 0.762 nan 8.290 nan 0.000 0.430 132 D N 2.882 123.288 120.400 0.011 0.000 2.704 132 D HA -0.183 4.457 4.640 -0.001 0.000 0.232 132 D C -0.481 175.893 176.300 0.123 0.000 1.183 132 D CA 0.600 54.621 54.000 0.034 0.000 0.647 132 D CB -0.974 39.887 40.800 0.103 0.000 1.013 132 D HN 0.484 nan 8.370 nan 0.000 0.415 133 L N 0.717 121.940 121.223 0.000 0.000 2.615 133 L HA -0.083 4.257 4.340 -0.001 0.000 0.284 133 L C 1.841 178.739 176.870 0.048 0.000 1.237 133 L CA 0.594 55.430 54.840 -0.006 0.000 0.905 133 L CB 0.607 42.588 42.059 -0.129 0.000 1.149 133 L HN 0.203 nan 8.230 nan 0.000 0.499 134 H N 4.273 123.348 119.070 0.009 0.000 2.387 134 H HA 0.155 4.710 4.556 -0.001 0.000 0.299 134 H C 0.086 175.425 175.328 0.019 0.000 1.099 134 H CA 1.343 57.419 56.048 0.047 0.000 1.315 134 H CB 0.290 30.090 29.762 0.064 0.000 1.380 134 H HN 0.702 nan 8.280 nan 0.000 0.513 135 A N -0.490 122.264 122.820 -0.111 0.000 2.427 135 A HA 0.277 4.596 4.320 -0.001 0.000 0.298 135 A C 0.109 177.604 177.584 -0.148 0.000 1.036 135 A CA -0.342 51.591 52.037 -0.174 0.000 0.701 135 A CB 1.210 20.129 19.000 -0.136 0.000 1.250 135 A HN 0.297 nan 8.150 nan 0.000 0.412 136 D N 1.069 121.397 120.400 -0.120 0.000 2.182 136 D HA -0.138 4.501 4.640 -0.001 0.000 0.201 136 D C 1.489 177.693 176.300 -0.161 0.000 0.986 136 D CA 1.670 55.604 54.000 -0.110 0.000 0.847 136 D CB 0.134 40.902 40.800 -0.053 0.000 0.942 136 D HN 0.674 nan 8.370 nan 0.000 0.467 137 Q N -0.138 119.547 119.800 -0.191 0.000 2.364 137 Q HA 0.042 4.381 4.340 -0.001 0.000 0.207 137 Q C 2.027 177.686 176.000 -0.568 0.000 0.970 137 Q CA 0.283 55.934 55.803 -0.253 0.000 0.888 137 Q CB -0.062 28.574 28.738 -0.169 0.000 0.951 137 Q HN 0.391 nan 8.270 nan 0.000 0.469 138 I N 0.260 120.435 120.570 -0.658 0.000 2.614 138 I HA -0.282 3.888 4.170 -0.001 0.000 0.258 138 I C 2.017 177.848 176.117 -0.477 0.000 1.189 138 I CA 0.886 61.596 61.300 -0.982 0.000 1.462 138 I CB -0.170 37.505 38.000 -0.542 0.000 1.092 138 I HN 0.312 nan 8.210 nan 0.000 0.442 139 Q N 0.439 120.085 119.800 -0.256 0.000 2.124 139 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 139 Q C 2.256 178.282 176.000 0.044 0.000 0.977 139 Q CA 1.580 57.348 55.803 -0.059 0.000 0.850 139 Q CB -0.390 28.297 28.738 -0.086 0.000 0.901 139 Q HN 0.629 nan 8.270 nan 0.000 0.429 140 G N -0.540 108.237 108.800 -0.040 0.000 2.776 140 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.209 140 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.209 140 G C 0.756 175.803 174.900 0.245 0.000 1.145 140 G CA -0.001 45.146 45.100 0.078 0.000 0.791 140 G HN 0.188 nan 8.290 nan 0.000 0.530 141 F N -0.002 119.945 119.950 -0.005 0.000 2.558 141 F HA 0.384 4.911 4.527 -0.001 0.000 0.298 141 F C 0.610 176.242 175.800 -0.280 0.000 1.119 141 F CA -1.206 56.697 58.000 -0.161 0.000 1.451 141 F CB -0.516 38.326 39.000 -0.264 0.000 1.091 141 F HN -0.054 nan 8.300 nan 0.000 0.563 142 F N 0.183 120.216 119.950 0.138 0.000 2.425 142 F HA 0.295 4.821 4.527 -0.001 0.000 0.331 142 F C 1.229 177.052 175.800 0.039 0.000 1.085 142 F CA -0.687 57.352 58.000 0.064 0.000 1.028 142 F CB 0.861 39.870 39.000 0.016 0.000 1.177 142 F HN -0.246 nan 8.300 nan 0.000 0.487 143 D N 2.305 122.832 120.400 0.211 0.000 2.395 143 D HA 0.161 4.801 4.640 -0.001 0.000 0.213 143 D C 0.088 176.453 176.300 0.108 0.000 1.110 143 D CA 0.480 54.554 54.000 0.123 0.000 0.835 143 D CB 0.395 41.238 40.800 0.073 0.000 0.965 143 D HN 0.377 nan 8.370 nan 0.000 0.505 144 I N -2.499 118.160 120.570 0.149 0.000 2.863 144 I HA 0.559 4.729 4.170 -0.001 0.000 0.311 144 I C -2.664 173.457 176.117 0.005 0.000 1.026 144 I CA -2.672 58.669 61.300 0.067 0.000 1.077 144 I CB 1.312 39.352 38.000 0.066 0.000 1.262 144 I HN -0.406 nan 8.210 nan 0.000 0.461 145 P HA 0.158 nan 4.420 nan 0.000 0.265 145 P C -0.959 176.242 177.300 -0.165 0.000 1.193 145 P CA -0.035 63.018 63.100 -0.079 0.000 0.765 145 P CB 0.742 32.402 31.700 -0.067 0.000 0.823 146 V N 3.990 123.801 119.914 -0.171 0.000 2.444 146 V HA 0.276 4.395 4.120 -0.001 0.000 0.294 146 V C -0.392 175.608 176.094 -0.157 0.000 1.022 146 V CA -0.450 61.698 62.300 -0.253 0.000 0.850 146 V CB 1.931 33.558 31.823 -0.327 0.000 0.992 146 V HN 0.441 nan 8.190 nan 0.000 0.426 147 D N 3.610 123.928 120.400 -0.137 0.000 2.414 147 D HA 0.258 4.897 4.640 -0.001 0.000 0.232 147 D C -0.508 175.738 176.300 -0.090 0.000 1.070 147 D CA -0.202 53.752 54.000 -0.077 0.000 0.839 147 D CB 1.776 42.563 40.800 -0.022 0.000 1.079 147 D HN 0.512 nan 8.370 nan 0.000 0.521 148 N N 2.939 121.568 118.700 -0.120 0.000 2.437 148 N HA 0.268 5.008 4.740 -0.001 0.000 0.259 148 N C -0.553 174.808 175.510 -0.247 0.000 0.983 148 N CA -0.560 52.373 53.050 -0.195 0.000 0.937 148 N CB 0.561 38.894 38.487 -0.257 0.000 1.122 148 N HN 0.406 nan 8.380 nan 0.000 0.499 149 I N 0.157 120.611 120.570 -0.192 0.000 2.525 149 I HA 0.505 4.674 4.170 -0.001 0.000 0.301 149 I C -1.010 174.969 176.117 -0.231 0.000 0.992 149 I CA -0.980 60.242 61.300 -0.130 0.000 1.162 149 I CB 1.053 39.064 38.000 0.018 0.000 1.332 149 I HN 0.312 nan 8.210 nan 0.000 0.458 150 Y N 3.558 123.879 120.300 0.035 0.000 2.320 150 Y HA 0.537 5.086 4.550 -0.001 0.000 0.334 150 Y C 1.028 176.938 175.900 0.018 0.000 1.055 150 Y CA -0.488 57.627 58.100 0.026 0.000 1.143 150 Y CB 2.033 40.502 38.460 0.015 0.000 1.193 150 Y HN 0.738 nan 8.280 nan 0.000 0.477 151 A N 1.684 124.586 122.820 0.135 0.000 2.307 151 A HA 0.020 4.339 4.320 -0.001 0.000 0.218 151 A C 1.795 179.426 177.584 0.077 0.000 1.228 151 A CA 0.536 52.618 52.037 0.074 0.000 0.857 151 A CB -0.740 18.267 19.000 0.013 0.000 0.897 151 A HN 0.888 nan 8.150 nan 0.000 0.495 152 T N 1.700 116.320 114.554 0.109 0.000 2.665 152 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 152 T C -0.242 174.468 174.700 0.017 0.000 1.035 152 T CA 2.047 64.181 62.100 0.056 0.000 1.151 152 T CB -1.236 67.653 68.868 0.036 0.000 0.862 152 T HN 0.401 nan 8.240 nan 0.000 0.438 153 P HA -0.047 nan 4.420 nan 0.000 0.216 153 P C 1.504 178.805 177.300 0.002 0.000 1.153 153 P CA 1.006 64.109 63.100 0.003 0.000 0.858 153 P CB -0.264 31.445 31.700 0.015 0.000 0.789 154 I N -1.635 118.946 120.570 0.020 0.000 2.163 154 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 154 I C 2.315 178.456 176.117 0.040 0.000 1.085 154 I CA 1.467 62.782 61.300 0.025 0.000 1.347 154 I CB -0.779 37.240 38.000 0.031 0.000 1.044 154 I HN -0.101 nan 8.210 nan 0.000 0.408 155 L N 0.047 121.301 121.223 0.052 0.000 2.072 155 L HA -0.158 4.182 4.340 -0.001 0.000 0.205 155 L C 2.529 179.333 176.870 -0.109 0.000 1.079 155 L CA 1.134 56.025 54.840 0.085 0.000 0.752 155 L CB -0.514 41.617 42.059 0.121 0.000 0.906 155 L HN 0.256 nan 8.230 nan 0.000 0.436 156 L N -0.249 120.904 121.223 -0.116 0.000 2.141 156 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 156 L C 2.681 179.483 176.870 -0.114 0.000 1.094 156 L CA 1.097 55.845 54.840 -0.154 0.000 0.763 156 L CB -1.034 40.963 42.059 -0.104 0.000 0.908 156 L HN 0.319 nan 8.230 nan 0.000 0.437 157 G N 0.120 108.882 108.800 -0.063 0.000 2.491 157 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.218 157 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.218 157 G C 1.181 176.053 174.900 -0.047 0.000 1.180 157 G CA 1.362 46.435 45.100 -0.046 0.000 0.774 157 G HN 0.418 nan 8.290 nan 0.000 0.562 158 D N -0.414 119.980 120.400 -0.010 0.000 2.097 158 D HA -0.082 4.557 4.640 -0.001 0.000 0.197 158 D C 2.338 178.617 176.300 -0.034 0.000 0.984 158 D CA 0.681 54.696 54.000 0.025 0.000 0.826 158 D CB -0.248 40.650 40.800 0.162 0.000 0.973 158 D HN 0.134 nan 8.370 nan 0.000 0.460 159 L N 0.683 121.830 121.223 -0.126 0.000 2.079 159 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 159 L C 2.127 178.863 176.870 -0.223 0.000 1.081 159 L CA 1.675 56.372 54.840 -0.239 0.000 0.752 159 L CB -0.437 41.325 42.059 -0.496 0.000 0.896 159 L HN -0.041 nan 8.230 nan 0.000 0.433 160 R N -0.558 119.839 120.500 -0.171 0.000 2.073 160 R HA -0.145 4.195 4.340 -0.001 0.000 0.229 160 R C 2.350 178.554 176.300 -0.160 0.000 1.120 160 R CA 1.440 57.452 56.100 -0.145 0.000 0.967 160 R CB -0.334 29.904 30.300 -0.103 0.000 0.862 160 R HN 0.352 nan 8.270 nan 0.000 0.436 161 K N 0.486 120.799 120.400 -0.145 0.000 2.103 161 K HA -0.203 4.117 4.320 -0.001 0.000 0.207 161 K C 1.701 178.174 176.600 -0.213 0.000 1.048 161 K CA 1.392 57.595 56.287 -0.140 0.000 0.930 161 K CB 0.177 32.617 32.500 -0.101 0.000 0.716 161 K HN 0.069 nan 8.250 nan 0.000 0.444 162 Q N 0.696 120.292 119.800 -0.341 0.000 2.297 162 Q HA -0.091 4.249 4.340 -0.001 0.000 0.204 162 Q C 0.252 175.872 176.000 -0.632 0.000 0.962 162 Q CA 0.388 55.830 55.803 -0.602 0.000 0.879 162 Q CB -0.481 27.601 28.738 -1.094 0.000 0.947 162 Q HN 0.361 nan 8.270 nan 0.000 0.462 163 N N 0.750 119.196 118.700 -0.423 0.000 2.669 163 N HA -0.209 4.530 4.740 -0.001 0.000 0.266 163 N C -1.601 173.810 175.510 -0.165 0.000 1.024 163 N CA 0.394 53.303 53.050 -0.235 0.000 0.766 163 N CB -0.995 37.410 38.487 -0.137 0.000 0.898 163 N HN 0.144 nan 8.380 nan 0.000 0.548 164 Y N 0.591 120.862 120.300 -0.048 0.000 2.402 164 Y HA 0.357 4.907 4.550 -0.001 0.000 0.333 164 Y C -1.356 174.549 175.900 0.008 0.000 1.076 164 Y CA -1.821 56.269 58.100 -0.017 0.000 1.299 164 Y CB 0.395 38.845 38.460 -0.015 0.000 1.197 164 Y HN 0.238 nan 8.280 nan 0.000 0.517 165 P HA 0.287 nan 4.420 nan 0.000 0.287 165 P C -1.391 175.980 177.300 0.117 0.000 1.279 165 P CA -0.866 62.307 63.100 0.122 0.000 0.867 165 P CB 1.607 33.360 31.700 0.087 0.000 1.127 166 D N 1.270 121.718 120.400 0.079 0.000 2.499 166 D HA 0.242 4.882 4.640 -0.001 0.000 0.225 166 D C 0.008 176.346 176.300 0.065 0.000 1.124 166 D CA -0.431 53.606 54.000 0.062 0.000 0.938 166 D CB -0.264 40.560 40.800 0.041 0.000 1.014 166 D HN 0.108 nan 8.370 nan 0.000 0.517 167 L N 2.235 123.509 121.223 0.084 0.000 2.653 167 L HA 0.073 4.412 4.340 -0.001 0.000 0.288 167 L C -0.746 176.159 176.870 0.058 0.000 1.243 167 L CA 0.737 55.631 54.840 0.090 0.000 0.906 167 L CB 0.128 42.244 42.059 0.094 0.000 1.154 167 L HN 0.479 nan 8.230 nan 0.000 0.498 168 L N 5.286 126.544 121.223 0.058 0.000 2.438 168 L HA 0.555 4.894 4.340 -0.001 0.000 0.270 168 L C -1.060 175.836 176.870 0.043 0.000 0.972 168 L CA -0.628 54.236 54.840 0.040 0.000 0.831 168 L CB 1.926 44.003 42.059 0.030 0.000 1.273 168 L HN 0.323 nan 8.230 nan 0.000 0.405 169 V N 5.404 125.338 119.914 0.032 0.000 2.530 169 V HA 0.352 4.472 4.120 -0.001 0.000 0.282 169 V C -0.073 176.039 176.094 0.030 0.000 1.048 169 V CA -0.295 62.025 62.300 0.033 0.000 0.997 169 V CB 1.435 33.269 31.823 0.019 0.000 0.987 169 V HN 0.529 nan 8.190 nan 0.000 0.477 170 V N 4.117 124.054 119.914 0.038 0.000 2.448 170 V HA 0.353 4.473 4.120 -0.001 0.000 0.295 170 V C 0.191 176.306 176.094 0.034 0.000 1.025 170 V CA -0.310 62.008 62.300 0.031 0.000 0.859 170 V CB 2.106 33.945 31.823 0.028 0.000 0.988 170 V HN 0.868 nan 8.190 nan 0.000 0.431 171 S N 6.887 122.603 115.700 0.028 0.000 2.439 171 S HA 0.365 4.835 4.470 -0.001 0.000 0.282 171 S C -1.082 173.535 174.600 0.029 0.000 1.170 171 S CA -1.338 56.880 58.200 0.030 0.000 1.054 171 S CB 1.269 64.483 63.200 0.024 0.000 0.956 171 S HN 0.661 nan 8.310 nan 0.000 0.490 172 P HA -0.017 nan 4.420 nan 0.000 0.217 172 P C 0.019 177.336 177.300 0.028 0.000 1.151 172 P CA 1.096 64.215 63.100 0.031 0.000 0.828 172 P CB -0.062 31.661 31.700 0.039 0.000 0.788 173 D N -1.177 119.242 120.400 0.032 0.000 2.523 173 D HA 0.099 4.739 4.640 -0.001 0.000 0.236 173 D C 0.643 176.959 176.300 0.026 0.000 1.094 173 D CA -0.790 53.227 54.000 0.029 0.000 0.942 173 D CB 2.173 42.994 40.800 0.034 0.000 1.447 173 D HN -0.135 nan 8.370 nan 0.000 0.479 174 V N -1.150 118.777 119.914 0.023 0.000 3.535 174 V HA 0.232 4.352 4.120 -0.001 0.000 0.276 174 V C 1.342 177.448 176.094 0.020 0.000 1.227 174 V CA 1.053 63.364 62.300 0.019 0.000 1.209 174 V CB -1.008 30.825 31.823 0.017 0.000 0.969 174 V HN 0.655 nan 8.190 nan 0.000 0.469 175 G N 1.399 110.213 108.800 0.024 0.000 2.670 175 G HA2 0.206 4.166 3.960 -0.001 0.000 0.219 175 G HA3 0.206 4.166 3.960 -0.001 0.000 0.219 175 G C 1.129 176.039 174.900 0.017 0.000 1.342 175 G CA 0.227 45.340 45.100 0.022 0.000 0.902 175 G HN 0.744 nan 8.290 nan 0.000 0.553 176 G N 0.409 109.222 108.800 0.022 0.000 3.353 176 G HA2 0.312 4.271 3.960 -0.001 0.000 0.247 176 G HA3 0.312 4.271 3.960 -0.001 0.000 0.247 176 G C 0.907 175.818 174.900 0.018 0.000 1.025 176 G CA 0.036 45.147 45.100 0.019 0.000 1.863 176 G HN 0.239 nan 8.290 nan 0.000 0.635 177 V N 0.290 120.212 119.914 0.014 0.000 2.453 177 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 177 V C 2.825 178.923 176.094 0.006 0.000 1.048 177 V CA 1.075 63.381 62.300 0.011 0.000 1.049 177 V CB -0.263 31.566 31.823 0.010 0.000 0.672 177 V HN 0.375 nan 8.190 nan 0.000 0.457 178 V N 0.135 120.052 119.914 0.004 0.000 2.250 178 V HA -0.332 3.787 4.120 -0.001 0.000 0.250 178 V C 2.564 178.655 176.094 -0.004 0.000 1.060 178 V CA 2.583 64.882 62.300 -0.001 0.000 1.030 178 V CB -0.712 31.110 31.823 -0.002 0.000 0.643 178 V HN 0.448 nan 8.190 nan 0.000 0.445 179 R N -0.894 119.606 120.500 0.001 0.000 2.200 179 R HA 0.080 4.419 4.340 -0.001 0.000 0.208 179 R C 2.226 178.526 176.300 0.001 0.000 1.033 179 R CA 0.942 57.042 56.100 -0.001 0.000 1.000 179 R CB -0.200 30.107 30.300 0.011 0.000 0.906 179 R HN 0.535 nan 8.270 nan 0.000 0.462 180 A N 0.388 123.212 122.820 0.007 0.000 1.968 180 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 180 A C 2.024 179.609 177.584 0.001 0.000 1.169 180 A CA 0.777 52.820 52.037 0.009 0.000 0.638 180 A CB -0.245 18.765 19.000 0.016 0.000 0.812 180 A HN 0.191 nan 8.150 nan 0.000 0.446 181 R N -0.457 120.041 120.500 -0.002 0.000 2.090 181 R HA -0.007 4.333 4.340 -0.001 0.000 0.228 181 R C 2.300 178.592 176.300 -0.013 0.000 1.110 181 R CA 1.151 57.247 56.100 -0.005 0.000 0.973 181 R CB -0.309 29.988 30.300 -0.005 0.000 0.869 181 R HN 0.444 nan 8.270 nan 0.000 0.440 182 A N 1.008 123.817 122.820 -0.018 0.000 1.902 182 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 182 A C 2.104 179.668 177.584 -0.033 0.000 1.181 182 A CA 1.075 53.095 52.037 -0.029 0.000 0.623 182 A CB -0.591 18.386 19.000 -0.038 0.000 0.818 182 A HN 0.394 nan 8.150 nan 0.000 0.443 183 L N -0.982 120.225 121.223 -0.028 0.000 2.056 183 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 183 L C 2.898 179.752 176.870 -0.026 0.000 1.078 183 L CA 1.334 56.155 54.840 -0.031 0.000 0.749 183 L CB -0.448 41.598 42.059 -0.022 0.000 0.901 183 L HN 0.449 nan 8.230 nan 0.000 0.433 184 A N -0.419 122.391 122.820 -0.016 0.000 1.930 184 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 184 A C 2.341 179.917 177.584 -0.014 0.000 1.175 184 A CA 1.571 53.602 52.037 -0.011 0.000 0.627 184 A CB -0.414 18.584 19.000 -0.003 0.000 0.815 184 A HN 0.329 nan 8.150 nan 0.000 0.443 185 K N -0.543 119.847 120.400 -0.017 0.000 2.097 185 K HA -0.226 4.094 4.320 -0.001 0.000 0.206 185 K C 2.242 178.828 176.600 -0.024 0.000 1.049 185 K CA 1.840 58.115 56.287 -0.019 0.000 0.933 185 K CB -0.137 32.351 32.500 -0.021 0.000 0.717 185 K HN 0.641 nan 8.250 nan 0.000 0.442 186 Q N 0.030 119.811 119.800 -0.031 0.000 2.123 186 Q HA 0.004 4.343 4.340 -0.001 0.000 0.199 186 Q C -0.168 175.810 176.000 -0.037 0.000 0.966 186 Q CA 0.625 56.405 55.803 -0.037 0.000 0.845 186 Q CB 0.280 28.990 28.738 -0.047 0.000 0.907 186 Q HN 0.185 nan 8.270 nan 0.000 0.439 187 L N 2.606 123.809 121.223 -0.034 0.000 2.296 187 L HA 0.298 4.638 4.340 -0.001 0.000 0.286 187 L C -0.762 176.096 176.870 -0.020 0.000 1.023 187 L CA -0.951 53.871 54.840 -0.031 0.000 0.812 187 L CB 1.354 43.393 42.059 -0.033 0.000 1.223 187 L HN 0.143 nan 8.230 nan 0.000 0.421 188 N N 3.348 122.038 118.700 -0.016 0.000 2.719 188 N HA 0.238 4.977 4.740 -0.001 0.000 0.243 188 N C -0.511 174.996 175.510 -0.004 0.000 1.104 188 N CA -0.565 52.479 53.050 -0.011 0.000 0.981 188 N CB 0.546 39.026 38.487 -0.011 0.000 1.290 188 N HN 0.651 nan 8.380 nan 0.000 0.513 189 C N -0.704 118.596 119.300 -0.002 0.000 3.256 189 C HA 0.590 5.049 4.460 -0.001 0.000 0.361 189 C C -0.038 174.955 174.990 0.006 0.000 1.665 189 C CA -0.975 58.047 59.018 0.006 0.000 1.445 189 C CB 1.130 28.878 27.740 0.013 0.000 2.144 189 C HN 0.441 nan 8.230 nan 0.000 0.448 190 D N 0.288 120.695 120.400 0.011 0.000 2.354 190 D HA 0.434 5.074 4.640 -0.001 0.000 0.247 190 D C -0.814 175.492 176.300 0.011 0.000 1.138 190 D CA 0.162 54.167 54.000 0.010 0.000 0.958 190 D CB 1.117 41.924 40.800 0.011 0.000 1.144 190 D HN 0.513 nan 8.370 nan 0.000 0.458 191 L N 0.409 121.637 121.223 0.009 0.000 2.362 191 L HA 0.622 4.962 4.340 -0.001 0.000 0.271 191 L C -1.074 175.802 176.870 0.010 0.000 1.002 191 L CA -0.513 54.333 54.840 0.010 0.000 0.818 191 L CB 1.728 43.792 42.059 0.007 0.000 1.298 191 L HN 0.428 nan 8.230 nan 0.000 0.420 192 A N 5.043 127.871 122.820 0.012 0.000 2.435 192 A HA 0.834 5.153 4.320 -0.001 0.000 0.304 192 A C -1.243 176.348 177.584 0.012 0.000 1.064 192 A CA -0.529 51.515 52.037 0.011 0.000 0.727 192 A CB 1.647 20.653 19.000 0.010 0.000 1.284 192 A HN 0.605 nan 8.150 nan 0.000 0.415 193 I N 1.665 122.242 120.570 0.011 0.000 2.498 193 I HA 0.468 4.638 4.170 -0.001 0.000 0.290 193 I C -0.830 175.294 176.117 0.011 0.000 1.032 193 I CA -0.365 60.943 61.300 0.012 0.000 1.073 193 I CB 1.963 39.970 38.000 0.012 0.000 1.251 193 I HN 0.468 nan 8.210 nan 0.000 0.426 194 I N 4.359 124.937 120.570 0.013 0.000 2.377 194 I HA 0.503 4.673 4.170 -0.001 0.000 0.293 194 I C -0.881 175.244 176.117 0.013 0.000 0.987 194 I CA -0.102 61.205 61.300 0.012 0.000 1.185 194 I CB 1.755 39.761 38.000 0.011 0.000 1.341 194 I HN 0.588 nan 8.210 nan 0.000 0.455 195 D N 4.726 125.133 120.400 0.012 0.000 2.622 195 D HA 0.353 4.993 4.640 -0.001 0.000 0.255 195 D C -1.609 174.698 176.300 0.011 0.000 1.246 195 D CA -0.665 53.343 54.000 0.013 0.000 0.795 195 D CB 1.822 42.630 40.800 0.013 0.000 1.369 195 D HN 0.397 nan 8.370 nan 0.000 0.425 196 K N 1.796 122.203 120.400 0.012 0.000 2.413 196 K HA 0.609 4.928 4.320 -0.001 0.000 0.257 196 K C -0.903 175.703 176.600 0.010 0.000 0.946 196 K CA -0.757 55.536 56.287 0.010 0.000 0.823 196 K CB 1.916 34.422 32.500 0.010 0.000 1.109 196 K HN 0.371 nan 8.250 nan 0.000 0.427 197 R N 2.617 123.122 120.500 0.009 0.000 2.360 197 R HA 0.311 4.651 4.340 -0.001 0.000 0.318 197 R C 0.013 176.318 176.300 0.007 0.000 0.950 197 R CA -0.773 55.332 56.100 0.008 0.000 0.837 197 R CB 2.213 32.517 30.300 0.008 0.000 1.165 197 R HN 0.572 nan 8.270 nan 0.000 0.458 207 M N 3.111 122.713 119.600 0.005 0.000 2.398 207 M HA 0.322 4.801 4.480 -0.001 0.000 0.261 207 M C 0.663 176.965 176.300 0.003 0.000 1.125 207 M CA 0.889 56.191 55.300 0.003 0.000 1.183 207 M CB -0.309 32.293 32.600 0.004 0.000 1.322 207 M HN 0.600 nan 8.290 nan 0.000 0.467 208 N N 1.710 120.413 118.700 0.005 0.000 2.472 208 N HA 0.484 5.223 4.740 -0.001 0.000 0.277 208 N C -1.011 174.502 175.510 0.005 0.000 1.081 208 N CA 0.082 53.134 53.050 0.004 0.000 0.973 208 N CB 2.033 40.523 38.487 0.005 0.000 1.105 208 N HN 0.219 nan 8.380 nan 0.000 0.470 209 I N 2.432 123.004 120.570 0.004 0.000 2.447 209 I HA 0.285 4.455 4.170 -0.001 0.000 0.287 209 I C -0.729 175.390 176.117 0.004 0.000 1.023 209 I CA -0.976 60.326 61.300 0.004 0.000 1.083 209 I CB 1.912 39.913 38.000 0.002 0.000 1.245 209 I HN 0.307 nan 8.210 nan 0.000 0.434 210 I N 6.480 127.053 120.570 0.005 0.000 2.362 210 I HA 0.878 5.048 4.170 -0.001 0.000 0.289 210 I C 0.004 176.124 176.117 0.005 0.000 0.994 210 I CA -0.045 61.258 61.300 0.005 0.000 1.158 210 I CB 1.147 39.150 38.000 0.005 0.000 1.315 210 I HN 0.693 nan 8.210 nan 0.000 0.451 211 G N 5.127 113.930 108.800 0.004 0.000 2.906 211 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.686 211 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.686 211 G C -1.061 173.841 174.900 0.004 0.000 1.170 211 G CA -0.995 44.108 45.100 0.005 0.000 0.775 211 G HN 0.821 nan 8.290 nan 0.000 0.630 212 E N -0.064 120.138 120.200 0.004 0.000 2.283 212 E HA 0.516 4.865 4.350 -0.001 0.000 0.278 212 E C 0.972 177.574 176.600 0.003 0.000 1.027 212 E CA -0.287 56.114 56.400 0.002 0.000 0.843 212 E CB 1.792 31.493 29.700 0.002 0.000 1.062 212 E HN 0.454 nan 8.360 nan 0.000 0.401 213 V N 3.754 123.669 119.914 0.000 0.000 3.578 213 V HA -0.026 4.093 4.120 -0.001 0.000 0.290 213 V C 1.661 177.753 176.094 -0.004 0.000 1.376 213 V CA 0.138 62.437 62.300 -0.002 0.000 1.083 213 V CB -0.011 31.809 31.823 -0.005 0.000 0.911 213 V HN 0.676 nan 8.190 nan 0.000 0.433 214 E N 1.651 121.850 120.200 -0.003 0.000 2.026 214 E HA -0.227 4.123 4.350 -0.001 0.000 0.206 214 E C 2.028 178.626 176.600 -0.003 0.000 1.028 214 E CA 1.916 58.314 56.400 -0.004 0.000 0.845 214 E CB -0.270 29.429 29.700 -0.002 0.000 0.772 214 E HN 0.563 nan 8.360 nan 0.000 0.462 215 G N 0.932 109.734 108.800 0.002 0.000 3.181 215 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.219 215 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.219 215 G C 0.445 175.351 174.900 0.010 0.000 1.182 215 G CA -0.309 44.794 45.100 0.006 0.000 0.791 215 G HN -0.034 nan 8.290 nan 0.000 0.537 216 R N 0.368 120.872 120.500 0.007 0.000 2.404 216 R HA 0.331 4.671 4.340 -0.001 0.000 0.291 216 R C -0.708 175.597 176.300 0.009 0.000 1.025 216 R CA -0.273 55.835 56.100 0.014 0.000 0.991 216 R CB 0.772 31.080 30.300 0.013 0.000 1.053 216 R HN -0.088 nan 8.270 nan 0.000 0.479 217 T N 2.678 117.249 114.554 0.028 0.000 2.723 217 T HA 0.154 4.503 4.350 -0.001 0.000 0.297 217 T C 0.127 174.853 174.700 0.043 0.000 0.925 217 T CA -0.166 61.949 62.100 0.026 0.000 1.030 217 T CB -0.003 68.895 68.868 0.050 0.000 0.905 217 T HN 0.490 nan 8.240 nan 0.000 0.502 218 C N 4.157 123.466 119.300 0.016 0.000 2.388 218 C HA 0.664 5.124 4.460 -0.001 0.000 0.362 218 C C 0.497 175.547 174.990 0.099 0.000 1.266 218 C CA -0.838 58.201 59.018 0.036 0.000 2.028 218 C CB 0.101 27.840 27.740 -0.002 0.000 2.440 218 C HN 0.599 nan 8.230 nan 0.000 0.547 219 V N 4.427 124.413 119.914 0.119 0.000 2.540 219 V HA 0.530 4.650 4.120 -0.001 0.000 0.302 219 V C -0.300 175.874 176.094 0.134 0.000 1.035 219 V CA -0.262 62.146 62.300 0.180 0.000 0.873 219 V CB 1.681 33.609 31.823 0.176 0.000 0.992 219 V HN 0.714 nan 8.190 nan 0.000 0.428 220 I N 4.971 125.642 120.570 0.169 0.000 2.433 220 I HA 0.573 4.742 4.170 -0.001 0.000 0.292 220 I C -0.318 175.902 176.117 0.171 0.000 1.001 220 I CA -0.316 61.062 61.300 0.131 0.000 1.119 220 I CB 1.818 39.877 38.000 0.099 0.000 1.289 220 I HN 0.525 nan 8.210 nan 0.000 0.438 221 M N 5.474 125.150 119.600 0.126 0.000 2.393 221 M HA 0.489 4.968 4.480 -0.001 0.000 0.316 221 M C -1.867 174.500 176.300 0.112 0.000 1.087 221 M CA -0.264 55.117 55.300 0.136 0.000 0.937 221 M CB 1.614 34.268 32.600 0.090 0.000 1.668 221 M HN 0.491 nan 8.290 nan 0.000 0.438 222 D N 1.622 122.095 120.400 0.123 0.000 2.570 222 D HA 0.238 4.877 4.640 -0.001 0.000 0.244 222 D C -0.460 175.914 176.300 0.123 0.000 1.178 222 D CA -0.327 53.744 54.000 0.118 0.000 0.881 222 D CB 1.805 42.675 40.800 0.116 0.000 1.453 222 D HN 0.546 nan 8.370 nan 0.000 0.447 223 D N 0.007 120.499 120.400 0.153 0.000 2.144 223 D HA -0.005 4.635 4.640 -0.001 0.000 0.200 223 D C 0.909 177.345 176.300 0.226 0.000 0.978 223 D CA 1.295 55.411 54.000 0.193 0.000 0.833 223 D CB 0.324 41.288 40.800 0.274 0.000 0.961 223 D HN 0.453 nan 8.370 nan 0.000 0.470 224 M N -1.787 117.944 119.600 0.218 0.000 2.578 224 M HA 0.493 4.973 4.480 -0.001 0.000 0.276 224 M C -1.622 174.749 176.300 0.120 0.000 1.245 224 M CA -1.021 54.400 55.300 0.202 0.000 0.871 224 M CB 3.431 36.204 32.600 0.289 0.000 1.722 224 M HN -0.279 nan 8.290 nan 0.000 0.473 225 V N 1.485 121.441 119.914 0.071 0.000 2.531 225 V HA 0.443 4.563 4.120 -0.001 0.000 0.301 225 V C -1.339 174.763 176.094 0.013 0.000 1.034 225 V CA 0.081 62.406 62.300 0.041 0.000 0.865 225 V CB 1.830 33.668 31.823 0.024 0.000 0.995 225 V HN 1.078 nan 8.190 nan 0.000 0.424 226 D N 3.288 123.697 120.400 0.016 0.000 2.855 226 D HA 0.065 4.704 4.640 -0.001 0.000 0.257 226 D C 1.807 178.102 176.300 -0.008 0.000 1.542 226 D CA 1.716 55.714 54.000 -0.003 0.000 1.164 226 D CB 0.551 41.357 40.800 0.010 0.000 1.004 226 D HN 0.655 nan 8.370 nan 0.000 0.293 227 T N -1.726 112.828 114.554 -0.000 0.000 3.055 227 T HA 0.310 4.660 4.350 -0.001 0.000 0.265 227 T C 1.375 176.074 174.700 -0.001 0.000 1.111 227 T CA 1.473 63.572 62.100 -0.002 0.000 1.118 227 T CB -0.135 68.734 68.868 0.002 0.000 0.909 227 T HN 0.612 nan 8.240 nan 0.000 0.501 228 A N -0.040 122.782 122.820 0.004 0.000 3.021 228 A HA -0.101 4.218 4.320 -0.001 0.000 0.257 228 A C 1.831 179.418 177.584 0.006 0.000 1.277 228 A CA 1.390 53.430 52.037 0.005 0.000 1.012 228 A CB -2.484 16.514 19.000 -0.003 0.000 1.147 228 A HN 0.997 nan 8.150 nan 0.000 0.861 229 G N -1.388 107.417 108.800 0.008 0.000 2.422 229 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.218 229 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.218 229 G C 1.340 176.246 174.900 0.011 0.000 1.146 229 G CA 2.158 47.263 45.100 0.008 0.000 0.769 229 G HN 0.763 nan 8.290 nan 0.000 0.547 230 T N 1.125 115.689 114.554 0.018 0.000 2.809 230 T HA 0.002 4.351 4.350 -0.001 0.000 0.260 230 T C 2.308 177.019 174.700 0.018 0.000 1.039 230 T CA 0.570 62.684 62.100 0.022 0.000 1.141 230 T CB -0.192 68.697 68.868 0.034 0.000 0.869 230 T HN 0.021 nan 8.240 nan 0.000 0.437 231 L N 1.217 122.451 121.223 0.019 0.000 2.013 231 L HA -0.116 4.223 4.340 -0.001 0.000 0.212 231 L C 2.710 179.579 176.870 -0.002 0.000 1.073 231 L CA 1.452 56.301 54.840 0.014 0.000 0.753 231 L CB -1.143 40.925 42.059 0.015 0.000 0.890 231 L HN 0.394 nan 8.230 nan 0.000 0.432 232 C N -1.377 117.920 119.300 -0.005 0.000 2.450 232 C HA -0.107 4.353 4.460 -0.001 0.000 0.279 232 C C 2.786 177.767 174.990 -0.015 0.000 1.335 232 C CA 0.539 59.547 59.018 -0.015 0.000 1.749 232 C CB -0.677 27.054 27.740 -0.014 0.000 1.963 232 C HN 0.523 nan 8.230 nan 0.000 0.501 233 K N 1.548 121.944 120.400 -0.006 0.000 2.031 233 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 233 K C 2.171 178.766 176.600 -0.007 0.000 1.049 233 K CA 1.447 57.731 56.287 -0.005 0.000 0.939 233 K CB -0.308 32.193 32.500 0.001 0.000 0.717 233 K HN 0.348 nan 8.250 nan 0.000 0.438 234 A N 1.247 124.065 122.820 -0.003 0.000 1.908 234 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 234 A C 2.362 179.936 177.584 -0.017 0.000 1.181 234 A CA 2.012 54.046 52.037 -0.004 0.000 0.627 234 A CB -0.938 18.065 19.000 0.006 0.000 0.818 234 A HN 0.507 nan 8.150 nan 0.000 0.445 235 A N -1.205 121.598 122.820 -0.027 0.000 1.902 235 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 235 A C 2.180 179.734 177.584 -0.051 0.000 1.181 235 A CA 1.681 53.687 52.037 -0.051 0.000 0.623 235 A CB -0.540 18.421 19.000 -0.066 0.000 0.818 235 A HN 0.637 nan 8.150 nan 0.000 0.443 236 Q N -0.475 119.302 119.800 -0.038 0.000 2.020 236 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 236 Q C 2.190 178.173 176.000 -0.028 0.000 0.982 236 Q CA 1.849 57.632 55.803 -0.034 0.000 0.838 236 Q CB -0.314 28.409 28.738 -0.025 0.000 0.899 236 Q HN 0.490 nan 8.270 nan 0.000 0.423 237 V N 1.401 121.302 119.914 -0.021 0.000 2.453 237 V HA -0.289 3.830 4.120 -0.001 0.000 0.252 237 V C 2.225 178.307 176.094 -0.020 0.000 1.068 237 V CA 1.528 63.819 62.300 -0.016 0.000 1.070 237 V CB -0.559 31.258 31.823 -0.009 0.000 0.664 237 V HN 0.323 nan 8.190 nan 0.000 0.461 238 L N -0.959 120.248 121.223 -0.027 0.000 2.068 238 L HA -0.103 4.237 4.340 -0.001 0.000 0.204 238 L C 2.543 179.391 176.870 -0.037 0.000 1.076 238 L CA 1.299 56.120 54.840 -0.031 0.000 0.753 238 L CB -0.494 41.542 42.059 -0.038 0.000 0.910 238 L HN 0.169 nan 8.230 nan 0.000 0.439 239 K N 0.376 120.747 120.400 -0.047 0.000 2.147 239 K HA -0.165 4.155 4.320 -0.001 0.000 0.205 239 K C 1.935 178.516 176.600 -0.032 0.000 1.049 239 K CA 1.110 57.369 56.287 -0.047 0.000 0.936 239 K CB -0.063 32.403 32.500 -0.056 0.000 0.722 239 K HN 0.269 nan 8.250 nan 0.000 0.446 240 E N -0.225 119.959 120.200 -0.027 0.000 2.208 240 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 240 E C 0.765 177.355 176.600 -0.016 0.000 0.988 240 E CA 0.573 56.961 56.400 -0.019 0.000 0.828 240 E CB 0.245 29.935 29.700 -0.016 0.000 0.763 240 E HN 0.102 nan 8.360 nan 0.000 0.478 241 R N -0.291 120.199 120.500 -0.016 0.000 2.480 241 R HA 0.157 4.497 4.340 -0.001 0.000 0.277 241 R C 0.846 177.138 176.300 -0.014 0.000 1.008 241 R CA 0.572 56.664 56.100 -0.013 0.000 1.090 241 R CB 0.608 30.902 30.300 -0.010 0.000 1.234 241 R HN 0.271 nan 8.270 nan 0.000 0.549 242 G N 0.577 109.367 108.800 -0.018 0.000 2.199 242 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.254 242 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.254 242 G C 0.475 175.362 174.900 -0.023 0.000 0.982 242 G CA 0.072 45.161 45.100 -0.018 0.000 0.632 242 G HN 0.609 nan 8.290 nan 0.000 0.529 243 A N 0.193 122.996 122.820 -0.029 0.000 2.587 243 A HA 0.434 4.753 4.320 -0.001 0.000 0.235 243 A C 1.422 178.976 177.584 -0.049 0.000 1.044 243 A CA 1.664 53.678 52.037 -0.038 0.000 0.754 243 A CB 0.169 19.139 19.000 -0.050 0.000 0.968 243 A HN 0.536 nan 8.150 nan 0.000 0.509 244 K N 0.796 121.170 120.400 -0.044 0.000 2.007 244 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 244 K C 0.617 177.162 176.600 -0.093 0.000 1.047 244 K CA 1.321 57.581 56.287 -0.045 0.000 0.937 244 K CB -0.020 32.471 32.500 -0.014 0.000 0.718 244 K HN 0.852 nan 8.250 nan 0.000 0.438 245 Q N -0.386 119.331 119.800 -0.139 0.000 2.456 245 Q HA 0.461 4.800 4.340 -0.001 0.000 0.283 245 Q C -1.704 174.070 176.000 -0.377 0.000 1.084 245 Q CA -0.789 54.822 55.803 -0.319 0.000 0.801 245 Q CB 3.299 31.821 28.738 -0.361 0.000 1.434 245 Q HN -0.149 nan 8.270 nan 0.000 0.419 246 V N 1.720 121.274 119.914 -0.600 0.000 2.577 246 V HA 0.562 4.682 4.120 -0.001 0.000 0.303 246 V C -1.413 174.285 176.094 -0.661 0.000 1.042 246 V CA -0.633 61.410 62.300 -0.428 0.000 0.872 246 V CB 1.058 32.743 31.823 -0.229 0.000 0.998 246 V HN 0.564 nan 8.190 nan 0.000 0.423 247 F N 2.356 122.281 119.950 -0.042 0.000 2.532 247 F HA 0.852 5.378 4.527 -0.001 0.000 0.321 247 F C 0.354 176.208 175.800 0.090 0.000 1.089 247 F CA -0.715 57.291 58.000 0.011 0.000 0.926 247 F CB 2.212 41.249 39.000 0.061 0.000 1.168 247 F HN 0.555 nan 8.300 nan 0.000 0.459 248 A N 2.909 125.859 122.820 0.217 0.000 2.330 248 A HA 0.751 5.071 4.320 -0.001 0.000 0.313 248 A C -1.933 175.675 177.584 0.041 0.000 1.124 248 A CA -0.505 51.624 52.037 0.153 0.000 0.774 248 A CB 0.366 19.404 19.000 0.063 0.000 1.198 248 A HN 0.722 nan 8.150 nan 0.000 0.465 249 Y N 1.076 121.430 120.300 0.091 0.000 2.352 249 Y HA 0.629 5.179 4.550 -0.001 0.000 0.339 249 Y C 0.475 176.404 175.900 0.048 0.000 0.992 249 Y CA -0.028 58.112 58.100 0.066 0.000 1.100 249 Y CB 2.330 40.827 38.460 0.062 0.000 1.192 249 Y HN 0.937 nan 8.280 nan 0.000 0.458 250 A N 1.655 124.549 122.820 0.124 0.000 2.547 250 A HA 0.500 4.819 4.320 -0.001 0.000 0.297 250 A C 0.213 177.810 177.584 0.023 0.000 1.056 250 A CA -0.594 51.492 52.037 0.081 0.000 0.688 250 A CB 1.099 20.135 19.000 0.061 0.000 1.282 250 A HN 0.704 nan 8.150 nan 0.000 0.400 251 T N 1.159 115.689 114.554 -0.040 0.000 2.732 251 T HA 0.021 4.370 4.350 -0.001 0.000 0.261 251 T C 0.404 174.938 174.700 -0.277 0.000 1.040 251 T CA 1.423 63.391 62.100 -0.220 0.000 1.145 251 T CB -0.278 68.332 68.868 -0.430 0.000 0.866 251 T HN 0.653 nan 8.240 nan 0.000 0.427 252 H N 1.786 120.896 119.070 0.067 0.000 2.623 252 H HA 0.281 4.837 4.556 -0.001 0.000 0.299 252 H C -2.632 172.639 175.328 -0.095 0.000 1.052 252 H CA -2.837 53.203 56.048 -0.012 0.000 1.231 252 H CB 0.997 30.789 29.762 0.051 0.000 1.389 252 H HN 0.170 nan 8.280 nan 0.000 0.469 253 P HA 0.053 nan 4.420 nan 0.000 0.241 253 P C 0.978 178.204 177.300 -0.123 0.000 1.780 253 P CA -0.153 62.915 63.100 -0.053 0.000 1.111 253 P CB 0.623 32.299 31.700 -0.039 0.000 1.852 254 V N 3.746 123.560 119.914 -0.166 0.000 2.283 254 V HA -0.176 3.943 4.120 -0.001 0.000 0.243 254 V C 1.603 177.628 176.094 -0.115 0.000 1.039 254 V CA 0.920 63.091 62.300 -0.216 0.000 1.016 254 V CB -1.102 30.589 31.823 -0.220 0.000 0.650 254 V HN 0.437 nan 8.190 nan 0.000 0.449 255 L N 1.255 122.435 121.223 -0.072 0.000 3.601 255 L HA -0.176 4.164 4.340 -0.001 0.000 0.469 255 L C 0.510 177.355 176.870 -0.042 0.000 1.294 255 L CA 0.121 54.933 54.840 -0.047 0.000 0.829 255 L CB -1.748 40.285 42.059 -0.043 0.000 1.628 255 L HN 0.597 nan 8.230 nan 0.000 0.868 256 S N -1.261 114.416 115.700 -0.038 0.000 2.738 256 S HA 0.780 5.249 4.470 -0.001 0.000 0.284 256 S C 1.192 175.780 174.600 -0.020 0.000 1.146 256 S CA -0.007 58.175 58.200 -0.030 0.000 0.997 256 S CB 1.914 65.096 63.200 -0.031 0.000 1.081 256 S HN 1.361 nan 8.310 nan 0.000 0.553 257 G N -0.309 108.482 108.800 -0.015 0.000 2.314 257 G HA2 0.230 4.190 3.960 -0.001 0.000 0.292 257 G HA3 0.230 4.190 3.960 -0.001 0.000 0.292 257 G C 1.035 175.930 174.900 -0.010 0.000 1.059 257 G CA 0.334 45.428 45.100 -0.010 0.000 0.982 257 G HN 2.364 nan 8.290 nan 0.000 0.505 258 G N -1.483 107.310 108.800 -0.011 0.000 2.323 258 G HA2 0.066 4.026 3.960 -0.001 0.000 0.292 258 G HA3 0.066 4.026 3.960 -0.001 0.000 0.292 258 G C 1.444 176.337 174.900 -0.011 0.000 1.040 258 G CA 1.087 46.181 45.100 -0.011 0.000 0.942 258 G HN 2.137 nan 8.290 nan 0.000 0.506 259 A N -0.157 122.655 122.820 -0.014 0.000 1.898 259 A HA 0.353 4.673 4.320 -0.001 0.000 0.216 259 A C 2.857 180.432 177.584 -0.014 0.000 1.181 259 A CA 2.316 54.344 52.037 -0.014 0.000 0.620 259 A CB -0.782 18.208 19.000 -0.016 0.000 0.819 259 A HN 1.858 nan 8.150 nan 0.000 0.442 260 A N 0.101 122.912 122.820 -0.016 0.000 1.892 260 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 260 A C 1.795 179.371 177.584 -0.014 0.000 1.188 260 A CA 1.970 53.998 52.037 -0.015 0.000 0.631 260 A CB -0.591 18.400 19.000 -0.015 0.000 0.822 260 A HN 0.505 nan 8.150 nan 0.000 0.447 261 D N -1.344 119.049 120.400 -0.012 0.000 2.194 261 D HA -0.081 4.559 4.640 -0.001 0.000 0.204 261 D C 2.089 178.382 176.300 -0.012 0.000 0.964 261 D CA 0.922 54.916 54.000 -0.011 0.000 0.846 261 D CB -0.240 40.554 40.800 -0.010 0.000 0.962 261 D HN 0.524 nan 8.370 nan 0.000 0.490 262 R N 0.721 121.214 120.500 -0.012 0.000 2.081 262 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 262 R C 2.200 178.491 176.300 -0.015 0.000 1.131 262 R CA 0.877 56.970 56.100 -0.012 0.000 0.960 262 R CB -0.061 30.233 30.300 -0.010 0.000 0.856 262 R HN 0.029 nan 8.270 nan 0.000 0.436 263 I N 1.112 121.673 120.570 -0.016 0.000 2.179 263 I HA -0.210 3.960 4.170 -0.001 0.000 0.242 263 I C 2.542 178.646 176.117 -0.021 0.000 1.088 263 I CA 1.535 62.823 61.300 -0.020 0.000 1.357 263 I CB -1.548 36.441 38.000 -0.019 0.000 1.051 263 I HN 0.293 nan 8.210 nan 0.000 0.409 264 A N 0.772 123.581 122.820 -0.017 0.000 1.948 264 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 264 A C 2.365 179.938 177.584 -0.018 0.000 1.177 264 A CA 2.212 54.239 52.037 -0.016 0.000 0.636 264 A CB -0.642 18.351 19.000 -0.012 0.000 0.815 264 A HN 0.459 nan 8.150 nan 0.000 0.449 265 A N -0.359 122.450 122.820 -0.018 0.000 2.238 265 A HA 0.390 4.709 4.320 -0.001 0.000 0.210 265 A C 1.478 179.048 177.584 -0.024 0.000 1.179 265 A CA 0.813 52.838 52.037 -0.019 0.000 0.827 265 A CB -0.542 18.449 19.000 -0.015 0.000 0.856 265 A HN 0.763 nan 8.150 nan 0.000 0.488 266 S N -0.934 114.749 115.700 -0.029 0.000 2.634 266 S HA 0.520 4.989 4.470 -0.001 0.000 0.261 266 S C 1.053 175.624 174.600 -0.049 0.000 1.271 266 S CA 0.005 58.184 58.200 -0.035 0.000 0.985 266 S CB 1.245 64.424 63.200 -0.036 0.000 0.968 266 S HN 0.833 nan 8.310 nan 0.000 0.568 267 A N -0.262 122.525 122.820 -0.056 0.000 2.238 267 A HA 0.292 4.611 4.320 -0.001 0.000 0.208 267 A C 0.604 178.119 177.584 -0.115 0.000 1.177 267 A CA -0.107 51.885 52.037 -0.076 0.000 0.804 267 A CB -0.719 18.241 19.000 -0.067 0.000 0.823 267 A HN 0.731 nan 8.150 nan 0.000 0.482 268 L N 0.240 121.398 121.223 -0.108 0.000 2.367 268 L HA 0.296 4.635 4.340 -0.001 0.000 0.275 268 L C 0.341 177.104 176.870 -0.179 0.000 1.129 268 L CA 0.382 55.135 54.840 -0.146 0.000 0.839 268 L CB 0.706 42.712 42.059 -0.088 0.000 1.133 268 L HN 0.284 nan 8.230 nan 0.000 0.453 269 D N 2.179 122.380 120.400 -0.331 0.000 2.183 269 D HA 0.049 4.689 4.640 -0.001 0.000 0.205 269 D C -0.071 176.189 176.300 -0.068 0.000 0.962 269 D CA 1.004 54.816 54.000 -0.313 0.000 0.849 269 D CB 0.337 40.712 40.800 -0.708 0.000 0.978 269 D HN 0.630 nan 8.370 nan 0.000 0.488 270 E N -0.457 119.751 120.200 0.013 0.000 2.380 270 E HA 0.325 4.675 4.350 -0.001 0.000 0.281 270 E C -2.050 174.595 176.600 0.075 0.000 0.999 270 E CA -0.756 55.736 56.400 0.153 0.000 0.800 270 E CB 1.547 31.462 29.700 0.358 0.000 1.228 270 E HN -0.109 nan 8.360 nan 0.000 0.436 271 L N 4.504 125.721 121.223 -0.009 0.000 2.294 271 L HA 0.467 4.806 4.340 -0.001 0.000 0.283 271 L C -1.628 175.149 176.870 -0.155 0.000 1.015 271 L CA -0.537 54.259 54.840 -0.073 0.000 0.831 271 L CB 1.427 43.460 42.059 -0.044 0.000 1.217 271 L HN 0.311 nan 8.230 nan 0.000 0.420 272 V N 6.104 125.810 119.914 -0.346 0.000 2.394 272 V HA 0.689 4.809 4.120 -0.001 0.000 0.282 272 V C 0.091 176.058 176.094 -0.211 0.000 1.031 272 V CA -0.365 61.703 62.300 -0.386 0.000 0.881 272 V CB 1.348 32.703 31.823 -0.778 0.000 0.982 272 V HN 0.657 nan 8.190 nan 0.000 0.451 273 V N 1.640 121.494 119.914 -0.100 0.000 3.158 273 V HA 0.743 4.863 4.120 -0.001 0.000 0.311 273 V C -0.128 175.953 176.094 -0.020 0.000 1.181 273 V CA -0.566 61.708 62.300 -0.043 0.000 1.054 273 V CB 1.957 33.758 31.823 -0.038 0.000 1.085 273 V HN 0.643 nan 8.190 nan 0.000 0.446 274 T N 1.191 115.734 114.554 -0.018 0.000 2.912 274 T HA 0.383 4.732 4.350 -0.001 0.000 0.280 274 T C 0.063 174.764 174.700 0.002 0.000 0.989 274 T CA 0.423 62.518 62.100 -0.009 0.000 0.995 274 T CB 0.908 69.758 68.868 -0.030 0.000 1.077 274 T HN 1.067 nan 8.240 nan 0.000 0.531 275 D N -0.095 120.311 120.400 0.011 0.000 2.561 275 D HA 0.043 4.682 4.640 -0.001 0.000 0.232 275 D C 1.544 177.868 176.300 0.040 0.000 1.198 275 D CA -0.149 53.860 54.000 0.016 0.000 0.826 275 D CB -0.574 40.230 40.800 0.006 0.000 0.992 275 D HN 0.563 nan 8.370 nan 0.000 0.490 276 T N -1.610 112.990 114.554 0.077 0.000 2.821 276 T HA -0.030 4.319 4.350 -0.001 0.000 0.267 276 T C 1.127 175.889 174.700 0.104 0.000 1.046 276 T CA 0.508 62.693 62.100 0.141 0.000 1.139 276 T CB -0.210 68.848 68.868 0.317 0.000 0.871 276 T HN 0.237 nan 8.240 nan 0.000 0.454 277 I N 3.444 124.047 120.570 0.056 0.000 2.382 277 I HA 0.366 4.535 4.170 -0.001 0.000 0.285 277 I C -2.505 173.607 176.117 -0.009 0.000 1.007 277 I CA -2.925 58.373 61.300 -0.003 0.000 1.142 277 I CB 1.734 39.678 38.000 -0.092 0.000 1.289 277 I HN -0.039 nan 8.210 nan 0.000 0.453 278 P HA 0.055 nan 4.420 nan 0.000 0.266 278 P C -0.483 176.807 177.300 -0.017 0.000 1.193 278 P CA 0.004 63.101 63.100 -0.006 0.000 0.770 278 P CB 0.777 32.476 31.700 -0.002 0.000 0.836 279 L N 1.528 122.741 121.223 -0.016 0.000 2.380 279 L HA 0.113 4.452 4.340 -0.001 0.000 0.273 279 L C 1.385 178.245 176.870 -0.018 0.000 1.138 279 L CA -0.258 54.570 54.840 -0.020 0.000 0.832 279 L CB 0.265 42.313 42.059 -0.018 0.000 1.124 279 L HN 0.429 nan 8.230 nan 0.000 0.454 280 S N 1.460 117.148 115.700 -0.020 0.000 2.563 280 S HA -0.020 4.450 4.470 -0.001 0.000 0.269 280 S C 1.202 175.793 174.600 -0.013 0.000 1.364 280 S CA 0.198 58.388 58.200 -0.017 0.000 1.010 280 S CB 1.119 64.308 63.200 -0.019 0.000 0.877 280 S HN 0.770 nan 8.310 nan 0.000 0.549 281 A N 1.961 124.775 122.820 -0.011 0.000 1.969 281 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 281 A C 1.894 179.472 177.584 -0.009 0.000 1.169 281 A CA 1.545 53.577 52.037 -0.009 0.000 0.635 281 A CB -0.582 18.413 19.000 -0.007 0.000 0.810 281 A HN 0.800 nan 8.150 nan 0.000 0.445 282 E N 0.105 120.298 120.200 -0.011 0.000 2.031 282 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 282 E C 2.350 178.942 176.600 -0.012 0.000 0.994 282 E CA 1.610 58.003 56.400 -0.011 0.000 0.800 282 E CB -0.334 29.359 29.700 -0.012 0.000 0.752 282 E HN 0.511 nan 8.360 nan 0.000 0.447 283 S N 0.270 115.962 115.700 -0.014 0.000 2.382 283 S HA -0.078 4.392 4.470 -0.001 0.000 0.228 283 S C 1.869 176.461 174.600 -0.014 0.000 1.027 283 S CA 0.747 58.937 58.200 -0.016 0.000 0.991 283 S CB -0.214 62.974 63.200 -0.020 0.000 0.823 283 S HN 0.157 nan 8.310 nan 0.000 0.469 284 L N 0.800 122.016 121.223 -0.012 0.000 2.275 284 L HA -0.021 4.319 4.340 -0.001 0.000 0.215 284 L C 2.355 179.220 176.870 -0.008 0.000 1.119 284 L CA 0.851 55.685 54.840 -0.010 0.000 0.790 284 L CB -0.424 41.629 42.059 -0.009 0.000 0.919 284 L HN 0.304 nan 8.230 nan 0.000 0.443 285 A N -1.720 121.095 122.820 -0.008 0.000 2.218 285 A HA -0.042 4.277 4.320 -0.001 0.000 0.209 285 A C 0.994 178.574 177.584 -0.006 0.000 1.168 285 A CA -0.073 51.960 52.037 -0.006 0.000 0.804 285 A CB -0.439 18.557 19.000 -0.006 0.000 0.834 285 A HN 0.433 nan 8.150 nan 0.000 0.482 286 C N 2.200 121.496 119.300 -0.008 0.000 2.225 286 C HA 0.464 4.923 4.460 -0.001 0.000 0.328 286 C C -0.711 174.276 174.990 -0.005 0.000 1.187 286 C CA -1.779 57.235 59.018 -0.007 0.000 1.665 286 C CB 0.322 28.056 27.740 -0.011 0.000 2.253 286 C HN 0.443 nan 8.230 nan 0.000 0.497 287 P HA -0.127 nan 4.420 nan 0.000 0.222 287 P C 1.005 178.311 177.300 0.010 0.000 1.147 287 P CA 1.402 64.505 63.100 0.005 0.000 0.790 287 P CB 0.061 31.765 31.700 0.007 0.000 0.780 288 K N -0.675 119.729 120.400 0.006 0.000 2.432 288 K HA 0.088 4.408 4.320 -0.001 0.000 0.196 288 K C 0.934 177.534 176.600 0.000 0.000 1.038 288 K CA 0.343 56.636 56.287 0.010 0.000 0.986 288 K CB -0.071 32.428 32.500 -0.002 0.000 0.782 288 K HN 0.268 nan 8.250 nan 0.000 0.485 289 I N 1.137 121.701 120.570 -0.010 0.000 2.377 289 I HA 0.251 4.420 4.170 -0.001 0.000 0.293 289 I C -0.270 175.832 176.117 -0.025 0.000 0.987 289 I CA -0.778 60.509 61.300 -0.023 0.000 1.185 289 I CB 1.527 39.513 38.000 -0.024 0.000 1.341 289 I HN -0.093 nan 8.210 nan 0.000 0.455 290 R N 4.809 125.285 120.500 -0.041 0.000 2.564 290 R HA 0.790 5.130 4.340 -0.001 0.000 0.284 290 R C -1.510 174.762 176.300 -0.046 0.000 1.031 290 R CA -0.477 55.600 56.100 -0.038 0.000 0.904 290 R CB 1.939 32.217 30.300 -0.037 0.000 1.199 290 R HN 0.743 nan 8.270 nan 0.000 0.443 291 A N 4.831 127.633 122.820 -0.030 0.000 2.312 291 A HA 0.689 5.009 4.320 -0.001 0.000 0.328 291 A C -0.993 176.583 177.584 -0.014 0.000 1.158 291 A CA -0.710 51.313 52.037 -0.023 0.000 0.821 291 A CB 0.851 19.841 19.000 -0.017 0.000 1.170 291 A HN 0.627 nan 8.150 nan 0.000 0.490 292 L N 0.803 122.023 121.223 -0.006 0.000 2.333 292 L HA 0.545 4.885 4.340 -0.001 0.000 0.269 292 L C 0.537 177.408 176.870 0.001 0.000 1.010 292 L CA -0.691 54.151 54.840 0.004 0.000 0.818 292 L CB 2.169 44.243 42.059 0.024 0.000 1.306 292 L HN 0.674 nan 8.230 nan 0.000 0.430 293 S N -0.074 115.624 115.700 -0.003 0.000 2.439 293 S HA 0.148 4.618 4.470 -0.001 0.000 0.282 293 S C 0.867 175.461 174.600 -0.010 0.000 1.170 293 S CA -0.355 57.840 58.200 -0.009 0.000 1.054 293 S CB 0.727 63.917 63.200 -0.016 0.000 0.956 293 S HN 0.704 nan 8.310 nan 0.000 0.490 294 S N 4.304 119.999 115.700 -0.009 0.000 2.575 294 S HA 0.218 4.688 4.470 -0.001 0.000 0.215 294 S C 1.732 176.309 174.600 -0.038 0.000 0.966 294 S CA 0.136 58.329 58.200 -0.010 0.000 0.911 294 S CB -0.063 63.143 63.200 0.010 0.000 0.780 294 S HN 0.848 nan 8.310 nan 0.000 0.514 295 A N 2.065 124.854 122.820 -0.053 0.000 1.902 295 A HA 0.200 4.519 4.320 -0.001 0.000 0.217 295 A C 2.272 179.785 177.584 -0.119 0.000 1.181 295 A CA 1.488 53.468 52.037 -0.095 0.000 0.623 295 A CB -1.631 17.321 19.000 -0.080 0.000 0.818 295 A HN 0.641 nan 8.150 nan 0.000 0.443 296 G N -0.505 108.247 108.800 -0.079 0.000 2.408 296 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.217 296 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.217 296 G C 1.470 176.327 174.900 -0.071 0.000 1.150 296 G CA 1.130 46.186 45.100 -0.072 0.000 0.776 296 G HN 0.425 nan 8.290 nan 0.000 0.542 297 L N -0.230 120.961 121.223 -0.053 0.000 2.093 297 L HA 0.138 4.478 4.340 -0.001 0.000 0.208 297 L C 2.531 179.369 176.870 -0.053 0.000 1.085 297 L CA 0.957 55.780 54.840 -0.029 0.000 0.755 297 L CB -0.297 41.762 42.059 -0.001 0.000 0.904 297 L HN 0.080 nan 8.230 nan 0.000 0.435 298 L N -0.589 120.559 121.223 -0.126 0.000 2.027 298 L HA -0.077 4.263 4.340 -0.001 0.000 0.206 298 L C 2.668 179.239 176.870 -0.499 0.000 1.074 298 L CA 1.994 56.667 54.840 -0.277 0.000 0.745 298 L CB -1.624 40.216 42.059 -0.365 0.000 0.898 298 L HN 0.310 nan 8.230 nan 0.000 0.433 299 A N -0.651 121.919 122.820 -0.417 0.000 1.883 299 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 299 A C 2.298 179.807 177.584 -0.124 0.000 1.186 299 A CA 1.901 53.741 52.037 -0.328 0.000 0.624 299 A CB -0.681 18.193 19.000 -0.210 0.000 0.822 299 A HN 0.579 nan 8.150 nan 0.000 0.444 300 E N -0.564 119.593 120.200 -0.072 0.000 2.085 300 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 300 E C 1.841 178.473 176.600 0.054 0.000 0.994 300 E CA 1.813 58.210 56.400 -0.005 0.000 0.801 300 E CB -0.355 29.343 29.700 -0.004 0.000 0.743 300 E HN 0.528 nan 8.360 nan 0.000 0.453 301 T N 0.510 115.120 114.554 0.093 0.000 2.777 301 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 301 T C 1.430 176.321 174.700 0.319 0.000 1.040 301 T CA 1.245 63.465 62.100 0.200 0.000 1.141 301 T CB -0.367 68.650 68.868 0.248 0.000 0.868 301 T HN 0.153 nan 8.240 nan 0.000 0.444 302 F N 1.892 121.829 119.950 -0.022 0.000 2.216 302 F HA -0.033 4.493 4.527 -0.000 0.000 0.300 302 F C 2.795 178.485 175.800 -0.183 0.000 1.085 302 F CA 0.251 58.141 58.000 -0.183 0.000 1.326 302 F CB -1.140 37.622 39.000 -0.397 0.000 1.027 302 F HN 0.102 nan 8.300 nan 0.000 0.497 303 S N -0.698 115.056 115.700 0.091 0.000 2.377 303 S HA -0.117 4.353 4.470 -0.001 0.000 0.223 303 S C 2.167 176.800 174.600 0.055 0.000 1.030 303 S CA 0.681 58.901 58.200 0.034 0.000 0.970 303 S CB -0.161 63.048 63.200 0.015 0.000 0.830 303 S HN 0.288 nan 8.310 nan 0.000 0.473 304 R N 0.942 121.489 120.500 0.077 0.000 2.081 304 R HA -0.012 4.327 4.340 -0.001 0.000 0.235 304 R C 2.022 178.376 176.300 0.091 0.000 1.131 304 R CA 1.379 57.523 56.100 0.074 0.000 0.960 304 R CB -0.343 30.002 30.300 0.075 0.000 0.856 304 R HN 0.370 nan 8.270 nan 0.000 0.436 305 I N 0.334 120.985 120.570 0.136 0.000 2.353 305 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 305 I C 2.588 178.806 176.117 0.169 0.000 1.119 305 I CA 0.579 61.976 61.300 0.162 0.000 1.417 305 I CB -0.241 37.905 38.000 0.243 0.000 1.078 305 I HN 0.100 nan 8.210 nan 0.000 0.421 306 R N 1.542 122.141 120.500 0.164 0.000 2.081 306 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 306 R C 2.243 178.589 176.300 0.076 0.000 1.131 306 R CA 1.552 57.724 56.100 0.120 0.000 0.960 306 R CB -0.609 29.713 30.300 0.036 0.000 0.856 306 R HN 0.274 nan 8.270 nan 0.000 0.436 307 R N -1.145 119.390 120.500 0.059 0.000 2.096 307 R HA -0.114 4.225 4.340 -0.001 0.000 0.240 307 R C 2.233 178.559 176.300 0.043 0.000 1.139 307 R CA 1.587 57.712 56.100 0.043 0.000 0.952 307 R CB -0.750 29.572 30.300 0.037 0.000 0.854 307 R HN 0.417 nan 8.270 nan 0.000 0.436 308 G N 1.051 109.881 108.800 0.050 0.000 2.422 308 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 308 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 308 G C 0.847 175.770 174.900 0.038 0.000 1.146 308 G CA 0.938 46.062 45.100 0.041 0.000 0.769 308 G HN 0.246 nan 8.290 nan 0.000 0.547 309 D N 0.603 121.034 120.400 0.052 0.000 2.218 309 D HA -0.091 4.548 4.640 -0.001 0.000 0.204 309 D C 2.747 179.069 176.300 0.037 0.000 0.976 309 D CA 1.426 55.454 54.000 0.046 0.000 0.853 309 D CB -0.124 40.717 40.800 0.069 0.000 0.939 309 D HN 0.504 nan 8.370 nan 0.000 0.481 310 S N -0.606 115.116 115.700 0.037 0.000 2.575 310 S HA 0.064 4.533 4.470 -0.001 0.000 0.215 310 S C 1.875 176.488 174.600 0.023 0.000 0.966 310 S CA -0.211 58.006 58.200 0.029 0.000 0.911 310 S CB 0.215 63.432 63.200 0.029 0.000 0.780 310 S HN -0.012 nan 8.310 nan 0.000 0.514 311 V N 1.401 121.329 119.914 0.022 0.000 2.427 311 V HA 0.037 4.156 4.120 -0.001 0.000 0.248 311 V C 1.327 177.430 176.094 0.015 0.000 1.051 311 V CA 1.499 63.809 62.300 0.018 0.000 1.048 311 V CB -0.634 31.199 31.823 0.017 0.000 0.666 311 V HN 0.551 nan 8.190 nan 0.000 0.456 312 M N 0.000 119.609 119.600 0.015 0.000 2.572 312 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 312 M CA 0.000 55.307 55.300 0.012 0.000 0.988 312 M CB 0.000 32.606 32.600 0.010 0.000 1.302 312 M HN 0.000 nan 8.290 nan 0.000 0.411