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 2hf2_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSVKVIVTDX DGTFLNDAKT YNQPRFXAQY QELKKRGIKF VVASNNQYYQ DATA SEQUENCE LISFFPELKD EISFVAENGA LVYEHGKQLF HGELTRHESR IVIGELLKXX DATA SEQUENCE XXNFVACGLQ SAYVSENAPE AFVALXAKHY HRLKPVKDYQ EIDDVLFKFS DATA SEQUENCE LNLPDEQIPL VIDKLHVALD GIXKPVTSGF GFIDLIIPGL HKANGISRLL DATA SEQUENCE KRWDLSPQNV VAIGDSGNDA EXLKXARYSF AXGNAAENIK QIARYATDDN DATA SEQUENCE NHEGALNVIQ AVLDNTSPFN 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 177.061 176.870 0.318 0.000 1.165 1 L CA 0.000 55.004 54.840 0.274 0.000 0.813 1 L CB 0.000 42.181 42.059 0.203 0.000 0.961 2 S N 1.067 116.881 115.700 0.190 0.000 2.523 2 S HA 0.438 4.885 4.470 -0.039 0.000 0.275 2 S C 0.131 174.796 174.600 0.108 0.000 1.281 2 S CA -0.270 57.996 58.200 0.110 0.000 1.050 2 S CB 1.129 64.362 63.200 0.055 0.000 0.937 2 S HN 0.014 nan 8.310 nan 0.000 0.492 3 V N 7.380 127.291 119.914 -0.005 0.000 2.439 3 V HA 0.187 4.284 4.120 -0.039 0.000 0.271 3 V C 0.957 177.019 176.094 -0.053 0.000 1.040 3 V CA 0.251 62.517 62.300 -0.058 0.000 1.002 3 V CB 0.775 32.417 31.823 -0.302 0.000 1.000 3 V HN 0.841 nan 8.190 nan 0.000 0.477 4 K N 3.403 123.801 120.400 -0.003 0.000 2.380 4 K HA 0.322 4.619 4.320 -0.039 0.000 0.198 4 K C -0.319 176.240 176.600 -0.068 0.000 1.070 4 K CA 0.367 56.629 56.287 -0.042 0.000 1.040 4 K CB 1.514 34.008 32.500 -0.011 0.000 0.903 4 K HN 0.477 nan 8.250 nan 0.000 0.549 5 V N 2.148 122.058 119.914 -0.008 0.000 2.777 5 V HA 0.435 4.532 4.120 -0.039 0.000 0.306 5 V C -0.812 175.295 176.094 0.022 0.000 1.112 5 V CA -0.834 61.471 62.300 0.008 0.000 0.917 5 V CB 2.506 34.400 31.823 0.117 0.000 1.018 5 V HN -0.014 nan 8.190 nan 0.000 0.426 6 I N 4.369 124.939 120.570 -0.000 0.000 2.389 6 I HA 0.616 4.763 4.170 -0.039 0.000 0.288 6 I C -0.733 175.272 176.117 -0.187 0.000 0.999 6 I CA -0.858 60.436 61.300 -0.010 0.000 1.129 6 I CB 1.995 40.056 38.000 0.101 0.000 1.288 6 I HN 0.309 nan 8.210 nan 0.000 0.444 7 V N 4.131 123.956 119.914 -0.149 0.000 2.495 7 V HA 0.581 4.678 4.120 -0.039 0.000 0.298 7 V C -0.093 175.872 176.094 -0.215 0.000 1.031 7 V CA -0.490 61.657 62.300 -0.256 0.000 0.871 7 V CB 1.782 33.535 31.823 -0.116 0.000 0.988 7 V HN 0.768 nan 8.190 nan 0.000 0.432 8 T N 1.988 116.334 114.554 -0.347 0.000 2.893 8 T HA 0.414 4.741 4.350 -0.039 0.000 0.293 8 T C -0.753 173.853 174.700 -0.156 0.000 1.027 8 T CA -0.398 61.591 62.100 -0.185 0.000 0.988 8 T CB 1.771 70.552 68.868 -0.144 0.000 1.043 8 T HN 0.886 nan 8.240 nan 0.000 0.461 12 G N 1.160 109.974 108.800 0.023 0.000 2.184 12 G HA2 -0.345 3.592 3.960 -0.039 0.000 0.264 12 G HA3 -0.345 3.592 3.960 -0.039 0.000 0.264 12 G C 0.711 175.640 174.900 0.048 0.000 0.975 12 G CA 1.513 46.634 45.100 0.035 0.000 0.642 12 G HN 0.558 nan 8.290 nan 0.000 0.536 13 T N -1.332 113.254 114.554 0.053 0.000 3.364 13 T HA 0.344 4.670 4.350 -0.039 0.000 0.179 13 T C 1.440 176.198 174.700 0.096 0.000 0.939 13 T CA 0.631 62.781 62.100 0.083 0.000 1.094 13 T CB -0.167 68.757 68.868 0.094 0.000 1.532 13 T HN 0.181 nan 8.240 nan 0.000 0.346 14 F N 1.651 121.561 119.950 -0.067 0.000 2.325 14 F HA 0.390 4.891 4.527 -0.043 0.000 0.299 14 F C 0.418 176.134 175.800 -0.140 0.000 1.090 14 F CA 0.595 58.523 58.000 -0.120 0.000 1.392 14 F CB -0.079 38.812 39.000 -0.182 0.000 1.053 14 F HN 0.032 nan 8.300 nan 0.000 0.521 15 L N 1.335 122.541 121.223 -0.028 0.000 2.325 15 L HA 0.211 4.528 4.340 -0.039 0.000 0.279 15 L C 0.107 176.950 176.870 -0.045 0.000 1.054 15 L CA -1.030 53.762 54.840 -0.081 0.000 0.804 15 L CB 0.851 42.837 42.059 -0.123 0.000 1.200 15 L HN 0.140 nan 8.230 nan 0.000 0.436 16 N N 0.554 119.231 118.700 -0.038 0.000 2.328 16 N HA 0.003 4.720 4.740 -0.039 0.000 0.277 16 N C 0.280 175.787 175.510 -0.005 0.000 1.286 16 N CA -0.382 52.654 53.050 -0.024 0.000 0.949 16 N CB 0.317 38.779 38.487 -0.042 0.000 1.136 16 N HN 0.408 nan 8.380 nan 0.000 0.550 17 D N -1.134 119.266 120.400 -0.001 0.000 2.219 17 D HA -0.018 4.599 4.640 -0.039 0.000 0.205 17 D C 1.240 177.547 176.300 0.013 0.000 0.970 17 D CA 1.271 55.276 54.000 0.009 0.000 0.851 17 D CB -0.469 40.337 40.800 0.010 0.000 0.943 17 D HN 0.693 nan 8.370 nan 0.000 0.488 18 A N 0.468 123.292 122.820 0.008 0.000 2.238 18 A HA -0.033 4.264 4.320 -0.039 0.000 0.208 18 A C 0.534 178.146 177.584 0.048 0.000 1.177 18 A CA 0.199 52.246 52.037 0.017 0.000 0.804 18 A CB -0.074 18.926 19.000 0.000 0.000 0.823 18 A HN -0.030 nan 8.150 nan 0.000 0.482 19 K N -0.114 120.320 120.400 0.056 0.000 3.167 19 K HA -0.114 4.183 4.320 -0.039 0.000 0.272 19 K C -0.391 176.329 176.600 0.200 0.000 1.137 19 K CA 1.289 57.640 56.287 0.108 0.000 0.800 19 K CB -2.928 29.670 32.500 0.163 0.000 1.253 19 K HN 0.535 nan 8.250 nan 0.000 0.497 20 T N -0.150 114.474 114.554 0.117 0.000 2.901 20 T HA 0.781 5.108 4.350 -0.039 0.000 0.293 20 T C -0.460 174.298 174.700 0.097 0.000 1.084 20 T CA -0.721 61.452 62.100 0.122 0.000 1.008 20 T CB 1.840 70.722 68.868 0.023 0.000 1.170 20 T HN 0.266 nan 8.240 nan 0.000 0.509 21 Y N -0.927 119.306 120.300 -0.112 0.000 2.655 21 Y HA 0.668 5.194 4.550 -0.041 0.000 0.336 21 Y C -0.667 175.147 175.900 -0.144 0.000 1.154 21 Y CA -1.438 56.522 58.100 -0.233 0.000 1.055 21 Y CB 1.011 39.169 38.460 -0.504 0.000 1.295 21 Y HN 0.429 nan 8.280 nan 0.000 0.465 22 N N 2.086 120.730 118.700 -0.093 0.000 2.508 22 N HA 0.083 4.800 4.740 -0.039 0.000 0.253 22 N C 0.249 175.720 175.510 -0.065 0.000 1.145 22 N CA 0.443 53.433 53.050 -0.100 0.000 0.973 22 N CB 0.688 39.161 38.487 -0.022 0.000 1.305 22 N HN 0.893 nan 8.380 nan 0.000 0.506 23 Q N 2.409 122.027 119.800 -0.303 0.000 2.050 23 Q HA -0.090 4.227 4.340 -0.039 0.000 0.202 23 Q C -0.743 175.298 176.000 0.068 0.000 0.980 23 Q CA 1.451 57.148 55.803 -0.176 0.000 0.840 23 Q CB -0.589 27.965 28.738 -0.307 0.000 0.898 23 Q HN 0.524 nan 8.270 nan 0.000 0.424 24 P HA -0.187 nan 4.420 nan 0.000 0.215 24 P C 1.048 178.378 177.300 0.050 0.000 1.153 24 P CA 1.179 64.293 63.100 0.024 0.000 0.853 24 P CB -0.091 31.606 31.700 -0.006 0.000 0.788 25 R N -1.375 119.164 120.500 0.065 0.000 2.073 25 R HA -0.097 4.220 4.340 -0.039 0.000 0.234 25 R C 1.296 177.674 176.300 0.130 0.000 1.134 25 R CA 0.632 56.777 56.100 0.076 0.000 0.952 25 R CB -0.865 29.475 30.300 0.067 0.000 0.850 25 R HN 0.101 nan 8.270 nan 0.000 0.433 29 Q N -1.113 118.606 119.800 -0.134 0.000 2.084 29 Q HA -0.174 4.143 4.340 -0.039 0.000 0.202 29 Q C 1.820 177.663 176.000 -0.261 0.000 0.978 29 Q CA 2.036 57.746 55.803 -0.154 0.000 0.844 29 Q CB -0.253 28.445 28.738 -0.067 0.000 0.898 29 Q HN 0.742 nan 8.270 nan 0.000 0.426 30 Y N 1.689 121.654 120.300 -0.557 0.000 2.181 30 Y HA -0.260 4.273 4.550 -0.028 0.000 0.288 30 Y C 2.169 177.886 175.900 -0.304 0.000 1.146 30 Y CA 1.734 59.498 58.100 -0.559 0.000 1.164 30 Y CB -0.056 37.896 38.460 -0.846 0.000 0.982 30 Y HN 0.111 nan 8.280 nan 0.000 0.515 31 Q N -0.449 119.183 119.800 -0.282 0.000 2.077 31 Q HA -0.285 4.032 4.340 -0.039 0.000 0.206 31 Q C 2.158 177.984 176.000 -0.290 0.000 0.989 31 Q CA 1.984 57.641 55.803 -0.242 0.000 0.853 31 Q CB -0.228 28.438 28.738 -0.120 0.000 0.907 31 Q HN 0.354 nan 8.270 nan 0.000 0.418 32 E N 0.631 120.680 120.200 -0.252 0.000 2.106 32 E HA -0.118 4.209 4.350 -0.039 0.000 0.192 32 E C 1.724 178.162 176.600 -0.270 0.000 0.984 32 E CA 0.899 57.168 56.400 -0.218 0.000 0.806 32 E CB -0.135 29.469 29.700 -0.160 0.000 0.750 32 E HN 0.312 nan 8.360 nan 0.000 0.458 33 L N 0.038 121.039 121.223 -0.370 0.000 2.093 33 L HA -0.120 4.197 4.340 -0.039 0.000 0.208 33 L C 2.554 179.165 176.870 -0.432 0.000 1.085 33 L CA 1.382 55.998 54.840 -0.374 0.000 0.755 33 L CB -0.375 41.464 42.059 -0.367 0.000 0.904 33 L HN 0.100 nan 8.230 nan 0.000 0.435 34 K N 0.684 120.704 120.400 -0.633 0.000 2.057 34 K HA -0.197 4.099 4.320 -0.039 0.000 0.207 34 K C 2.114 178.555 176.600 -0.265 0.000 1.049 34 K CA 1.356 57.357 56.287 -0.477 0.000 0.931 34 K CB 0.082 32.274 32.500 -0.514 0.000 0.714 34 K HN 0.123 nan 8.250 nan 0.000 0.440 35 K N 0.088 120.347 120.400 -0.234 0.000 2.103 35 K HA -0.130 4.167 4.320 -0.039 0.000 0.207 35 K C 1.931 178.447 176.600 -0.140 0.000 1.048 35 K CA 1.482 57.674 56.287 -0.157 0.000 0.930 35 K CB -0.012 32.406 32.500 -0.137 0.000 0.716 35 K HN 0.147 nan 8.250 nan 0.000 0.444 36 R N -0.452 119.951 120.500 -0.163 0.000 2.310 36 R HA 0.042 4.359 4.340 -0.039 0.000 0.202 36 R C 0.732 176.947 176.300 -0.142 0.000 0.933 36 R CA 0.487 56.503 56.100 -0.140 0.000 1.054 36 R CB 0.437 30.650 30.300 -0.145 0.000 0.985 36 R HN 0.338 nan 8.270 nan 0.000 0.489 37 G N 1.961 110.663 108.800 -0.162 0.000 2.221 37 G HA2 -0.274 3.663 3.960 -0.039 0.000 0.265 37 G HA3 -0.274 3.663 3.960 -0.039 0.000 0.265 37 G C 0.070 174.857 174.900 -0.189 0.000 1.041 37 G CA -0.013 44.990 45.100 -0.162 0.000 0.807 37 G HN 0.275 nan 8.290 nan 0.000 0.502 38 I N 0.887 121.338 120.570 -0.198 0.000 2.325 38 I HA 0.258 4.405 4.170 -0.039 0.000 0.291 38 I C 0.628 176.643 176.117 -0.169 0.000 1.019 38 I CA -0.850 60.342 61.300 -0.180 0.000 1.302 38 I CB 0.967 38.875 38.000 -0.154 0.000 1.401 38 I HN -0.112 nan 8.210 nan 0.000 0.485 39 K N 6.004 126.264 120.400 -0.234 0.000 2.326 39 K HA 0.268 4.565 4.320 -0.039 0.000 0.275 39 K C -0.782 175.824 176.600 0.009 0.000 1.018 39 K CA -0.159 55.976 56.287 -0.253 0.000 0.962 39 K CB 1.098 33.162 32.500 -0.726 0.000 0.953 39 K HN 0.391 nan 8.250 nan 0.000 0.475 40 F N 1.996 121.922 119.950 -0.040 0.000 2.482 40 F HA 0.348 4.851 4.527 -0.041 0.000 0.331 40 F C -0.942 174.743 175.800 -0.191 0.000 1.115 40 F CA -0.844 57.128 58.000 -0.047 0.000 0.955 40 F CB 1.273 40.329 39.000 0.093 0.000 1.136 40 F HN 0.112 nan 8.300 nan 0.000 0.452 41 V N 6.405 125.798 119.914 -0.867 0.000 2.588 41 V HA 0.447 4.544 4.120 -0.039 0.000 0.304 41 V C -0.855 174.677 176.094 -0.936 0.000 1.042 41 V CA -0.962 60.928 62.300 -0.683 0.000 0.877 41 V CB 1.607 33.272 31.823 -0.264 0.000 0.996 41 V HN 0.572 nan 8.190 nan 0.000 0.425 42 V N 3.787 123.231 119.914 -0.785 0.000 2.370 42 V HA 0.773 4.870 4.120 -0.039 0.000 0.279 42 V C 0.405 176.376 176.094 -0.206 0.000 1.029 42 V CA -0.245 61.740 62.300 -0.526 0.000 0.870 42 V CB 1.459 33.029 31.823 -0.421 0.000 0.984 42 V HN 1.024 nan 8.190 nan 0.000 0.451 43 A N 4.136 126.867 122.820 -0.147 0.000 2.311 43 A HA 0.850 5.147 4.320 -0.039 0.000 0.306 43 A C -0.291 177.296 177.584 0.005 0.000 1.189 43 A CA -0.383 51.631 52.037 -0.039 0.000 0.791 43 A CB 1.566 20.535 19.000 -0.051 0.000 1.172 43 A HN 0.757 nan 8.150 nan 0.000 0.481 44 S N 1.052 116.785 115.700 0.056 0.000 2.579 44 S HA 0.358 4.805 4.470 -0.039 0.000 0.272 44 S C 0.675 175.331 174.600 0.093 0.000 1.141 44 S CA -0.425 57.816 58.200 0.067 0.000 0.843 44 S CB 1.503 64.744 63.200 0.069 0.000 1.122 44 S HN 0.762 nan 8.310 nan 0.000 0.468 45 N N 2.395 121.149 118.700 0.091 0.000 2.289 45 N HA -0.018 4.699 4.740 -0.039 0.000 0.184 45 N C 0.190 175.772 175.510 0.120 0.000 1.016 45 N CA 1.037 54.151 53.050 0.107 0.000 0.872 45 N CB -0.436 38.109 38.487 0.097 0.000 0.973 45 N HN 0.536 nan 8.380 nan 0.000 0.433 46 N N 1.192 119.957 118.700 0.107 0.000 2.344 46 N HA -0.043 4.674 4.740 -0.039 0.000 0.236 46 N C -0.299 175.295 175.510 0.139 0.000 1.279 46 N CA 0.226 53.340 53.050 0.108 0.000 0.882 46 N CB 0.151 38.696 38.487 0.097 0.000 1.110 46 N HN 0.343 nan 8.380 nan 0.000 0.436 47 Q N 0.202 120.083 119.800 0.135 0.000 2.395 47 Q HA -0.064 4.253 4.340 -0.039 0.000 0.271 47 Q C 0.561 176.650 176.000 0.148 0.000 1.026 47 Q CA -0.073 55.843 55.803 0.189 0.000 0.900 47 Q CB 0.360 29.203 28.738 0.176 0.000 1.266 47 Q HN 0.602 nan 8.270 nan 0.000 0.430 48 Y N 2.051 122.375 120.300 0.040 0.000 2.165 48 Y HA -0.318 4.208 4.550 -0.039 0.000 0.286 48 Y C 1.203 176.910 175.900 -0.320 0.000 1.155 48 Y CA 1.807 59.798 58.100 -0.181 0.000 1.164 48 Y CB -0.075 38.239 38.460 -0.243 0.000 0.978 48 Y HN 0.690 nan 8.280 nan 0.000 0.513 49 Y N 1.180 121.289 120.300 -0.318 0.000 2.352 49 Y HA -0.232 4.296 4.550 -0.037 0.000 0.292 49 Y C 2.620 178.350 175.900 -0.283 0.000 1.136 49 Y CA 1.728 59.580 58.100 -0.414 0.000 1.227 49 Y CB -0.381 37.905 38.460 -0.289 0.000 0.991 49 Y HN 0.448 nan 8.280 nan 0.000 0.545 50 Q N -0.594 119.184 119.800 -0.037 0.000 2.245 50 Q HA -0.072 4.245 4.340 -0.039 0.000 0.201 50 Q C 1.784 177.833 176.000 0.083 0.000 0.955 50 Q CA 1.141 56.948 55.803 0.007 0.000 0.870 50 Q CB -0.461 28.307 28.738 0.050 0.000 0.945 50 Q HN 0.472 nan 8.270 nan 0.000 0.461 51 L N 1.291 122.502 121.223 -0.020 0.000 2.023 51 L HA -0.087 4.230 4.340 -0.039 0.000 0.205 51 L C 2.688 179.589 176.870 0.052 0.000 1.073 51 L CA 1.198 56.088 54.840 0.083 0.000 0.745 51 L CB -0.553 41.494 42.059 -0.019 0.000 0.900 51 L HN 0.326 nan 8.230 nan 0.000 0.435 52 I N -2.376 117.896 120.570 -0.497 0.000 2.756 52 I HA -0.154 3.993 4.170 -0.039 0.000 0.262 52 I C 2.578 178.601 176.117 -0.156 0.000 1.225 52 I CA 1.265 62.281 61.300 -0.474 0.000 1.472 52 I CB -0.454 36.926 38.000 -1.032 0.000 1.094 52 I HN 0.205 nan 8.210 nan 0.000 0.454 53 S N 1.162 116.753 115.700 -0.182 0.000 2.447 53 S HA -0.067 4.380 4.470 -0.039 0.000 0.233 53 S C 1.642 176.081 174.600 -0.267 0.000 1.006 53 S CA 0.769 58.836 58.200 -0.221 0.000 0.957 53 S CB -1.042 61.979 63.200 -0.299 0.000 0.773 53 S HN 0.547 nan 8.310 nan 0.000 0.507 54 F N 0.713 120.588 119.950 -0.124 0.000 2.558 54 F HA 0.342 4.846 4.527 -0.038 0.000 0.298 54 F C 0.434 175.947 175.800 -0.478 0.000 1.119 54 F CA 0.086 57.910 58.000 -0.293 0.000 1.451 54 F CB -0.103 38.623 39.000 -0.456 0.000 1.091 54 F HN 0.164 nan 8.300 nan 0.000 0.563 55 F N 0.283 120.399 119.950 0.276 0.000 2.597 55 F HA 0.325 4.828 4.527 -0.040 0.000 0.336 55 F C -1.705 174.176 175.800 0.135 0.000 1.432 55 F CA -2.087 56.066 58.000 0.256 0.000 1.120 55 F CB -0.080 39.102 39.000 0.304 0.000 1.253 55 F HN -0.217 nan 8.300 nan 0.000 0.546 56 P HA -0.158 nan 4.420 nan 0.000 0.220 56 P C 0.831 178.199 177.300 0.113 0.000 1.148 56 P CA 1.496 64.651 63.100 0.092 0.000 0.803 56 P CB 0.457 32.177 31.700 0.034 0.000 0.782 57 E N -1.051 119.239 120.200 0.150 0.000 2.474 57 E HA 0.190 4.517 4.350 -0.039 0.000 0.195 57 E C 1.553 178.237 176.600 0.139 0.000 1.039 57 E CA 0.117 56.594 56.400 0.128 0.000 0.881 57 E CB 0.158 29.925 29.700 0.112 0.000 0.970 57 E HN 0.378 nan 8.360 nan 0.000 0.486 58 L N 0.182 121.521 121.223 0.192 0.000 3.217 58 L HA 0.152 4.469 4.340 -0.039 0.000 0.288 58 L C 1.774 178.736 176.870 0.152 0.000 1.202 58 L CA 0.017 54.928 54.840 0.117 0.000 1.027 58 L CB 0.416 42.494 42.059 0.032 0.000 1.427 58 L HN -0.015 nan 8.230 nan 0.000 0.600 59 K N -0.906 119.637 120.400 0.238 0.000 2.280 59 K HA -0.096 4.201 4.320 -0.039 0.000 0.202 59 K C 0.424 177.204 176.600 0.299 0.000 1.047 59 K CA 1.311 57.787 56.287 0.315 0.000 0.942 59 K CB 0.030 32.599 32.500 0.115 0.000 0.739 59 K HN 0.137 nan 8.250 nan 0.000 0.457 60 D N 0.343 120.869 120.400 0.211 0.000 2.369 60 D HA -0.019 4.598 4.640 -0.039 0.000 0.211 60 D C 1.268 177.729 176.300 0.269 0.000 1.077 60 D CA 0.495 54.633 54.000 0.230 0.000 0.842 60 D CB 0.759 41.666 40.800 0.177 0.000 0.947 60 D HN 0.391 nan 8.370 nan 0.000 0.509 61 E N 0.634 120.950 120.200 0.192 0.000 2.207 61 E HA 0.079 4.406 4.350 -0.039 0.000 0.197 61 E C 1.105 177.706 176.600 0.003 0.000 0.914 61 E CA 0.118 56.623 56.400 0.175 0.000 0.914 61 E CB 0.287 30.055 29.700 0.113 0.000 0.893 61 E HN 0.277 nan 8.360 nan 0.000 0.479 62 I N -0.977 119.516 120.570 -0.129 0.000 3.244 62 I HA 0.483 4.630 4.170 -0.039 0.000 0.314 62 I C -0.089 175.836 176.117 -0.320 0.000 1.043 62 I CA -0.940 60.198 61.300 -0.269 0.000 1.099 62 I CB 1.428 39.174 38.000 -0.425 0.000 1.449 62 I HN -0.149 nan 8.210 nan 0.000 0.625 63 S N 0.698 116.138 115.700 -0.434 0.000 2.568 63 S HA 0.714 5.161 4.470 -0.039 0.000 0.302 63 S C -0.982 173.246 174.600 -0.621 0.000 1.082 63 S CA -0.348 57.689 58.200 -0.271 0.000 1.009 63 S CB 1.431 64.662 63.200 0.051 0.000 1.069 63 S HN 0.435 nan 8.310 nan 0.000 0.500 64 F N 0.701 120.692 119.950 0.068 0.000 2.547 64 F HA 0.490 4.996 4.527 -0.035 0.000 0.316 64 F C -0.475 175.373 175.800 0.081 0.000 1.121 64 F CA -0.883 57.154 58.000 0.062 0.000 0.911 64 F CB 1.633 40.737 39.000 0.175 0.000 1.179 64 F HN 0.169 nan 8.300 nan 0.000 0.443 65 V N 3.566 123.588 119.914 0.181 0.000 2.293 65 V HA 0.744 4.841 4.120 -0.039 0.000 0.275 65 V C 0.002 176.199 176.094 0.171 0.000 1.021 65 V CA -0.537 61.843 62.300 0.133 0.000 0.815 65 V CB 0.728 32.572 31.823 0.035 0.000 1.025 65 V HN 0.870 nan 8.190 nan 0.000 0.448 66 A N 3.317 126.261 122.820 0.206 0.000 2.322 66 A HA 0.807 5.103 4.320 -0.039 0.000 0.327 66 A C 0.511 178.184 177.584 0.147 0.000 1.134 66 A CA -0.451 51.706 52.037 0.200 0.000 0.831 66 A CB 0.616 19.777 19.000 0.269 0.000 1.288 66 A HN 0.799 nan 8.150 nan 0.000 0.472 67 E N 0.989 121.288 120.200 0.165 0.000 2.297 67 E HA -0.201 4.126 4.350 -0.039 0.000 0.228 67 E C -0.443 176.250 176.600 0.154 0.000 1.213 67 E CA 0.849 57.362 56.400 0.188 0.000 0.712 67 E CB -1.605 28.231 29.700 0.227 0.000 1.202 67 E HN 0.755 nan 8.360 nan 0.000 0.376 68 N N -0.872 117.906 118.700 0.130 0.000 2.714 68 N HA -0.274 4.442 4.740 -0.039 0.000 0.252 68 N C 0.944 176.509 175.510 0.092 0.000 1.014 68 N CA 2.391 55.507 53.050 0.110 0.000 0.735 68 N CB -1.403 37.151 38.487 0.112 0.000 0.924 68 N HN 0.861 nan 8.380 nan 0.000 0.540 69 G N -2.174 106.683 108.800 0.094 0.000 2.195 69 G HA2 -0.281 3.656 3.960 -0.039 0.000 0.246 69 G HA3 -0.281 3.656 3.960 -0.039 0.000 0.246 69 G C 0.996 175.997 174.900 0.168 0.000 0.984 69 G CA 0.783 45.938 45.100 0.092 0.000 0.633 69 G HN 0.996 nan 8.290 nan 0.000 0.525 70 A N -0.564 122.328 122.820 0.119 0.000 2.119 70 A HA 0.612 4.909 4.320 -0.039 0.000 0.217 70 A C 1.020 178.523 177.584 -0.135 0.000 1.153 70 A CA 1.235 53.303 52.037 0.052 0.000 0.692 70 A CB 0.024 19.055 19.000 0.052 0.000 0.799 70 A HN 0.841 nan 8.150 nan 0.000 0.458 71 L N 0.241 121.425 121.223 -0.064 0.000 2.409 71 L HA 0.519 4.836 4.340 -0.039 0.000 0.272 71 L C -1.508 175.412 176.870 0.082 0.000 0.980 71 L CA -0.707 54.084 54.840 -0.081 0.000 0.826 71 L CB 2.460 44.447 42.059 -0.121 0.000 1.268 71 L HN -0.113 nan 8.230 nan 0.000 0.407 72 V N 2.876 122.806 119.914 0.027 0.000 2.531 72 V HA 0.479 4.575 4.120 -0.039 0.000 0.301 72 V C -1.222 174.809 176.094 -0.105 0.000 1.034 72 V CA -0.652 61.684 62.300 0.060 0.000 0.865 72 V CB 1.882 33.741 31.823 0.059 0.000 0.995 72 V HN 0.423 nan 8.190 nan 0.000 0.424 73 Y N 2.088 122.406 120.300 0.030 0.000 2.446 73 Y HA 0.682 5.208 4.550 -0.039 0.000 0.345 73 Y C 0.188 176.152 175.900 0.107 0.000 0.984 73 Y CA -0.648 57.486 58.100 0.057 0.000 1.058 73 Y CB 2.089 40.613 38.460 0.106 0.000 1.220 73 Y HN 0.569 nan 8.280 nan 0.000 0.455 74 E N 2.443 122.780 120.200 0.229 0.000 2.278 74 E HA 0.202 4.529 4.350 -0.039 0.000 0.272 74 E C -1.004 175.753 176.600 0.261 0.000 0.890 74 E CA -0.491 56.023 56.400 0.189 0.000 0.770 74 E CB 0.750 30.518 29.700 0.113 0.000 1.212 74 E HN 0.842 nan 8.360 nan 0.000 0.415 75 H N 2.388 121.602 119.070 0.241 0.000 2.741 75 H HA -0.232 4.301 4.556 -0.040 0.000 0.305 75 H C 0.896 176.348 175.328 0.206 0.000 1.169 75 H CA 1.658 57.824 56.048 0.197 0.000 1.144 75 H CB -1.305 28.555 29.762 0.163 0.000 1.397 75 H HN 0.963 nan 8.280 nan 0.000 0.409 76 G N -0.467 108.555 108.800 0.370 0.000 2.189 76 G HA2 -0.337 3.600 3.960 -0.039 0.000 0.267 76 G HA3 -0.337 3.600 3.960 -0.039 0.000 0.267 76 G C 0.232 175.355 174.900 0.372 0.000 0.975 76 G CA 0.868 46.178 45.100 0.350 0.000 0.644 76 G HN 0.538 nan 8.290 nan 0.000 0.537 77 K N 0.075 120.671 120.400 0.327 0.000 2.270 77 K HA 0.501 4.798 4.320 -0.039 0.000 0.255 77 K C 0.156 176.723 176.600 -0.056 0.000 0.936 77 K CA -0.713 55.679 56.287 0.176 0.000 0.809 77 K CB 1.772 34.342 32.500 0.116 0.000 1.131 77 K HN 0.191 nan 8.250 nan 0.000 0.427 78 Q N 2.816 122.379 119.800 -0.396 0.000 2.244 78 Q HA -0.031 4.286 4.340 -0.039 0.000 0.276 78 Q C 0.351 176.143 176.000 -0.345 0.000 1.122 78 Q CA -0.066 55.237 55.803 -0.833 0.000 0.920 78 Q CB 0.500 28.790 28.738 -0.747 0.000 1.186 78 Q HN 0.552 nan 8.270 nan 0.000 0.393 79 L N 6.285 127.342 121.223 -0.277 0.000 2.202 79 L HA 0.317 4.634 4.340 -0.039 0.000 0.205 79 L C -0.480 176.376 176.870 -0.023 0.000 1.083 79 L CA 1.238 56.013 54.840 -0.108 0.000 0.790 79 L CB 0.323 42.327 42.059 -0.092 0.000 0.942 79 L HN 0.620 nan 8.230 nan 0.000 0.452 80 F N 0.947 120.762 119.950 -0.226 0.000 2.601 80 F HA 0.503 5.007 4.527 -0.038 0.000 0.309 80 F C -1.015 174.683 175.800 -0.170 0.000 1.089 80 F CA -0.831 57.046 58.000 -0.205 0.000 0.940 80 F CB 1.146 40.033 39.000 -0.189 0.000 1.273 80 F HN 0.237 nan 8.300 nan 0.000 0.450 81 H N 2.307 120.640 119.070 -1.228 0.000 2.894 81 H HA 0.597 5.130 4.556 -0.039 0.000 0.367 81 H C -0.656 173.917 175.328 -1.258 0.000 1.144 81 H CA -1.002 54.421 56.048 -1.041 0.000 1.180 81 H CB 1.261 30.690 29.762 -0.554 0.000 1.758 81 H HN 0.938 nan 8.280 nan 0.000 0.541 82 G N 0.999 109.425 108.800 -0.623 0.000 2.539 82 G HA2 0.453 4.390 3.960 -0.039 0.000 0.258 82 G HA3 0.453 4.390 3.960 -0.039 0.000 0.258 82 G C -0.609 174.307 174.900 0.027 0.000 1.202 82 G CA -0.437 44.528 45.100 -0.226 0.000 0.851 82 G HN 0.901 nan 8.290 nan 0.000 0.556 83 E N -0.161 120.082 120.200 0.072 0.000 2.390 83 E HA 0.439 4.766 4.350 -0.039 0.000 0.280 83 E C -1.431 175.242 176.600 0.122 0.000 0.992 83 E CA -0.948 55.545 56.400 0.154 0.000 0.790 83 E CB 1.133 30.944 29.700 0.184 0.000 1.248 83 E HN 0.345 nan 8.360 nan 0.000 0.447 84 L N 1.701 123.005 121.223 0.134 0.000 2.360 84 L HA 0.450 4.767 4.340 -0.039 0.000 0.271 84 L C 0.826 177.758 176.870 0.105 0.000 1.057 84 L CA -0.813 54.099 54.840 0.120 0.000 0.803 84 L CB 1.563 43.709 42.059 0.145 0.000 1.207 84 L HN 0.818 nan 8.230 nan 0.000 0.445 85 T N -1.755 112.859 114.554 0.100 0.000 2.766 85 T HA 0.112 4.439 4.350 -0.039 0.000 0.295 85 T C 1.022 175.786 174.700 0.107 0.000 1.024 85 T CA -0.462 61.696 62.100 0.097 0.000 1.018 85 T CB 1.030 69.956 68.868 0.097 0.000 1.002 85 T HN 0.525 nan 8.240 nan 0.000 0.532 86 R N -0.529 120.030 120.500 0.098 0.000 2.127 86 R HA -0.131 4.186 4.340 -0.039 0.000 0.238 86 R C 2.388 178.748 176.300 0.099 0.000 1.134 86 R CA 1.631 57.784 56.100 0.088 0.000 0.975 86 R CB -1.033 29.311 30.300 0.073 0.000 0.865 86 R HN 0.878 nan 8.270 nan 0.000 0.447 87 H N 0.179 119.264 119.070 0.025 0.000 2.293 87 H HA -0.095 4.437 4.556 -0.039 0.000 0.300 87 H C 1.404 176.739 175.328 0.012 0.000 1.082 87 H CA 2.144 58.201 56.048 0.015 0.000 1.308 87 H CB 0.294 30.063 29.762 0.011 0.000 1.375 87 H HN 0.345 nan 8.280 nan 0.000 0.495 88 E N -0.168 120.114 120.200 0.138 0.000 2.107 88 E HA -0.084 4.243 4.350 -0.039 0.000 0.191 88 E C 2.526 179.140 176.600 0.022 0.000 0.982 88 E CA 0.902 57.347 56.400 0.076 0.000 0.809 88 E CB 0.113 29.879 29.700 0.110 0.000 0.756 88 E HN 0.261 nan 8.360 nan 0.000 0.459 89 S N 0.424 116.166 115.700 0.069 0.000 2.382 89 S HA -0.167 4.280 4.470 -0.039 0.000 0.228 89 S C 1.842 176.443 174.600 0.001 0.000 1.027 89 S CA 0.911 59.172 58.200 0.102 0.000 0.991 89 S CB -0.113 63.178 63.200 0.150 0.000 0.823 89 S HN 0.192 nan 8.310 nan 0.000 0.469 90 R N 0.772 121.252 120.500 -0.034 0.000 2.070 90 R HA -0.040 4.277 4.340 -0.039 0.000 0.233 90 R C 2.203 178.417 176.300 -0.143 0.000 1.137 90 R CA 1.551 57.603 56.100 -0.080 0.000 0.945 90 R CB -0.442 29.793 30.300 -0.109 0.000 0.845 90 R HN 0.370 nan 8.270 nan 0.000 0.430 91 I N 0.245 120.702 120.570 -0.188 0.000 2.151 91 I HA -0.317 3.829 4.170 -0.039 0.000 0.243 91 I C 2.337 178.326 176.117 -0.213 0.000 1.080 91 I CA 1.340 62.526 61.300 -0.190 0.000 1.339 91 I CB -0.330 37.568 38.000 -0.170 0.000 1.039 91 I HN 0.096 nan 8.210 nan 0.000 0.409 92 V N 1.103 120.864 119.914 -0.255 0.000 2.287 92 V HA -0.293 3.804 4.120 -0.039 0.000 0.248 92 V C 2.297 178.060 176.094 -0.552 0.000 1.053 92 V CA 2.045 64.083 62.300 -0.435 0.000 1.027 92 V CB -0.381 31.077 31.823 -0.609 0.000 0.646 92 V HN 0.326 nan 8.190 nan 0.000 0.447 93 I N 0.445 120.730 120.570 -0.476 0.000 2.394 93 I HA -0.136 4.011 4.170 -0.039 0.000 0.251 93 I C 2.543 178.504 176.117 -0.259 0.000 1.136 93 I CA 1.430 62.466 61.300 -0.439 0.000 1.425 93 I CB -0.830 37.028 38.000 -0.236 0.000 1.079 93 I HN 0.393 nan 8.210 nan 0.000 0.425 94 G N 0.424 109.111 108.800 -0.190 0.000 2.476 94 G HA2 -0.249 3.688 3.960 -0.039 0.000 0.218 94 G HA3 -0.249 3.688 3.960 -0.039 0.000 0.218 94 G C 1.567 176.377 174.900 -0.150 0.000 1.164 94 G CA 0.666 45.687 45.100 -0.131 0.000 0.768 94 G HN 0.289 nan 8.290 nan 0.000 0.560 95 E N 0.309 120.386 120.200 -0.205 0.000 2.106 95 E HA -0.015 4.312 4.350 -0.039 0.000 0.192 95 E C 2.701 179.168 176.600 -0.221 0.000 0.984 95 E CA 0.437 56.719 56.400 -0.197 0.000 0.806 95 E CB -0.218 29.354 29.700 -0.214 0.000 0.750 95 E HN 0.466 nan 8.360 nan 0.000 0.458 96 L N 0.075 121.096 121.223 -0.336 0.000 2.217 96 L HA -0.108 4.209 4.340 -0.039 0.000 0.211 96 L C 1.176 177.964 176.870 -0.137 0.000 1.107 96 L CA 0.172 54.793 54.840 -0.366 0.000 0.783 96 L CB -0.147 41.385 42.059 -0.878 0.000 0.919 96 L HN 0.053 nan 8.230 nan 0.000 0.442 97 L N 0.976 122.151 121.223 -0.080 0.000 2.912 97 L HA 0.136 4.453 4.340 -0.039 0.000 0.246 97 L C 0.224 177.081 176.870 -0.022 0.000 1.371 97 L CA 0.925 55.771 54.840 0.010 0.000 1.196 97 L CB -1.542 40.539 42.059 0.036 0.000 1.596 97 L HN 0.142 nan 8.230 nan 0.000 0.429 104 F N -1.197 118.742 119.950 -0.020 0.000 2.613 104 F HA 0.895 5.399 4.527 -0.039 0.000 0.314 104 F C -1.346 174.690 175.800 0.393 0.000 1.075 104 F CA -0.912 57.237 58.000 0.248 0.000 0.945 104 F CB 1.203 40.299 39.000 0.160 0.000 1.310 104 F HN 0.091 nan 8.300 nan 0.000 0.467 105 V N 2.064 122.283 119.914 0.508 0.000 2.540 105 V HA 0.805 4.902 4.120 -0.039 0.000 0.302 105 V C -0.281 175.934 176.094 0.201 0.000 1.035 105 V CA -0.700 61.722 62.300 0.203 0.000 0.873 105 V CB 1.442 33.222 31.823 -0.072 0.000 0.992 105 V HN 1.175 nan 8.190 nan 0.000 0.428 106 A N 3.431 126.296 122.820 0.075 0.000 2.292 106 A HA 0.588 4.885 4.320 -0.039 0.000 0.319 106 A C -0.364 177.039 177.584 -0.302 0.000 1.206 106 A CA -0.285 51.562 52.037 -0.316 0.000 0.835 106 A CB 0.854 19.715 19.000 -0.232 0.000 1.164 106 A HN 0.853 nan 8.150 nan 0.000 0.505 107 C N 3.043 122.026 119.300 -0.529 0.000 2.255 107 C HA 0.726 5.163 4.460 -0.039 0.000 0.326 107 C C 1.038 175.758 174.990 -0.451 0.000 1.258 107 C CA 0.240 58.948 59.018 -0.516 0.000 1.676 107 C CB -0.381 26.921 27.740 -0.730 0.000 2.314 107 C HN 1.025 nan 8.230 nan 0.000 0.509 108 G N 3.737 112.526 108.800 -0.017 0.000 2.667 108 G HA2 0.498 4.435 3.960 -0.039 0.000 0.310 108 G HA3 0.498 4.435 3.960 -0.039 0.000 0.310 108 G C 0.634 175.748 174.900 0.357 0.000 1.259 108 G CA -0.595 44.648 45.100 0.239 0.000 1.019 108 G HN 0.713 nan 8.290 nan 0.000 0.496 109 L N -1.055 120.331 121.223 0.271 0.000 2.141 109 L HA -0.047 4.270 4.340 -0.039 0.000 0.209 109 L C 2.731 179.709 176.870 0.180 0.000 1.094 109 L CA 1.172 56.112 54.840 0.166 0.000 0.763 109 L CB -0.124 41.903 42.059 -0.053 0.000 0.908 109 L HN 0.502 nan 8.230 nan 0.000 0.437 110 Q N -1.761 118.143 119.800 0.174 0.000 2.392 110 Q HA 0.164 4.480 4.340 -0.039 0.000 0.219 110 Q C 0.405 176.453 176.000 0.080 0.000 0.895 110 Q CA 0.032 55.926 55.803 0.152 0.000 0.929 110 Q CB 1.111 29.929 28.738 0.134 0.000 1.077 110 Q HN 0.228 nan 8.270 nan 0.000 0.532 111 S N -1.479 114.183 115.700 -0.063 0.000 2.587 111 S HA 0.736 5.183 4.470 -0.039 0.000 0.269 111 S C -1.809 172.403 174.600 -0.646 0.000 1.154 111 S CA -0.551 57.394 58.200 -0.426 0.000 0.824 111 S CB 1.037 63.835 63.200 -0.671 0.000 1.118 111 S HN 0.166 nan 8.310 nan 0.000 0.462 112 A N 1.539 123.971 122.820 -0.646 0.000 2.302 112 A HA 0.805 5.102 4.320 -0.039 0.000 0.285 112 A C -1.595 175.441 177.584 -0.913 0.000 1.105 112 A CA -0.166 51.453 52.037 -0.696 0.000 0.816 112 A CB 0.195 18.740 19.000 -0.758 0.000 1.067 112 A HN 0.719 nan 8.150 nan 0.000 0.489 113 Y N -0.526 119.653 120.300 -0.201 0.000 2.477 113 Y HA 0.603 5.130 4.550 -0.038 0.000 0.347 113 Y C -0.073 175.801 175.900 -0.043 0.000 0.981 113 Y CA -0.784 57.257 58.100 -0.099 0.000 1.033 113 Y CB 2.280 40.742 38.460 0.003 0.000 1.245 113 Y HN 0.568 nan 8.280 nan 0.000 0.455 114 V N 1.460 121.422 119.914 0.080 0.000 3.007 114 V HA 0.521 4.618 4.120 -0.039 0.000 0.311 114 V C -0.456 175.603 176.094 -0.058 0.000 1.120 114 V CA -0.742 61.580 62.300 0.036 0.000 0.980 114 V CB 2.317 34.129 31.823 -0.019 0.000 1.033 114 V HN 0.838 nan 8.190 nan 0.000 0.429 115 S N 2.470 118.130 115.700 -0.067 0.000 2.552 115 S HA 0.058 4.505 4.470 -0.039 0.000 0.289 115 S C 1.254 175.801 174.600 -0.089 0.000 1.304 115 S CA 0.755 58.871 58.200 -0.141 0.000 1.063 115 S CB 0.665 63.828 63.200 -0.062 0.000 0.848 115 S HN 0.987 nan 8.310 nan 0.000 0.499 116 E N 3.602 123.738 120.200 -0.107 0.000 2.268 116 E HA -0.144 4.183 4.350 -0.039 0.000 0.195 116 E C 0.844 177.422 176.600 -0.037 0.000 0.995 116 E CA 0.914 57.275 56.400 -0.066 0.000 0.836 116 E CB -0.191 29.466 29.700 -0.072 0.000 0.763 116 E HN 0.610 nan 8.360 nan 0.000 0.491 117 N N 1.287 119.967 118.700 -0.034 0.000 2.424 117 N HA 0.093 4.810 4.740 -0.039 0.000 0.178 117 N C 0.281 175.788 175.510 -0.005 0.000 1.060 117 N CA 0.753 53.793 53.050 -0.017 0.000 0.901 117 N CB 0.110 38.588 38.487 -0.015 0.000 0.979 117 N HN 0.256 nan 8.380 nan 0.000 0.451 118 A N 2.366 125.187 122.820 0.002 0.000 2.561 118 A HA 0.189 4.486 4.320 -0.039 0.000 0.234 118 A C -1.951 175.674 177.584 0.068 0.000 1.055 118 A CA -0.664 51.392 52.037 0.032 0.000 0.756 118 A CB -0.551 18.510 19.000 0.101 0.000 0.986 118 A HN 0.017 nan 8.150 nan 0.000 0.505 119 P HA -0.062 nan 4.420 nan 0.000 0.259 119 P C 0.532 177.906 177.300 0.122 0.000 1.155 119 P CA 0.568 63.714 63.100 0.077 0.000 0.759 119 P CB 0.319 32.057 31.700 0.064 0.000 0.753 120 E N 2.663 122.905 120.200 0.070 0.000 2.153 120 E HA -0.203 4.124 4.350 -0.039 0.000 0.194 120 E C 1.890 178.524 176.600 0.057 0.000 0.988 120 E CA 1.393 57.824 56.400 0.051 0.000 0.811 120 E CB -0.152 29.564 29.700 0.026 0.000 0.746 120 E HN 0.531 nan 8.360 nan 0.000 0.466 121 A N 1.042 123.909 122.820 0.077 0.000 1.902 121 A HA -0.183 4.114 4.320 -0.039 0.000 0.217 121 A C 1.946 179.594 177.584 0.106 0.000 1.181 121 A CA 1.030 53.114 52.037 0.079 0.000 0.623 121 A CB -0.639 18.409 19.000 0.081 0.000 0.818 121 A HN 0.342 nan 8.150 nan 0.000 0.443 122 F N 0.804 120.754 119.950 0.001 0.000 2.113 122 F HA -0.126 4.378 4.527 -0.038 0.000 0.297 122 F C 2.170 177.970 175.800 -0.000 0.000 1.103 122 F CA 1.875 59.876 58.000 0.002 0.000 1.248 122 F CB -0.400 38.596 39.000 -0.008 0.000 0.999 122 F HN 0.014 nan 8.300 nan 0.000 0.475 123 V N 0.824 120.687 119.914 -0.085 0.000 2.332 123 V HA -0.320 3.777 4.120 -0.039 0.000 0.248 123 V C 2.785 178.781 176.094 -0.162 0.000 1.055 123 V CA 1.841 64.034 62.300 -0.177 0.000 1.038 123 V CB -1.682 30.120 31.823 -0.036 0.000 0.651 123 V HN 0.507 nan 8.190 nan 0.000 0.450 124 A N -0.571 122.198 122.820 -0.084 0.000 1.930 124 A HA -0.044 4.253 4.320 -0.039 0.000 0.217 124 A C 1.374 178.921 177.584 -0.062 0.000 1.175 124 A CA 1.105 53.109 52.037 -0.054 0.000 0.627 124 A CB -0.345 18.646 19.000 -0.014 0.000 0.815 124 A HN 0.409 nan 8.150 nan 0.000 0.443 128 K N -0.223 120.248 120.400 0.118 0.000 2.365 128 K HA 0.093 4.390 4.320 -0.039 0.000 0.197 128 K C 1.001 177.684 176.600 0.138 0.000 1.042 128 K CA 1.117 57.489 56.287 0.141 0.000 0.987 128 K CB -0.072 32.529 32.500 0.169 0.000 0.779 128 K HN 0.600 nan 8.250 nan 0.000 0.484 129 H N -1.505 117.510 119.070 -0.090 0.000 2.654 129 H HA 0.174 4.707 4.556 -0.038 0.000 0.264 129 H C -0.567 174.466 175.328 -0.492 0.000 0.954 129 H CA 0.197 56.072 56.048 -0.289 0.000 1.199 129 H CB 0.328 29.860 29.762 -0.384 0.000 1.446 129 H HN 0.003 nan 8.280 nan 0.000 0.516 130 Y N -0.618 119.713 120.300 0.052 0.000 2.462 130 Y HA 0.148 4.675 4.550 -0.038 0.000 0.346 130 Y C 1.487 177.352 175.900 -0.058 0.000 0.976 130 Y CA -1.114 56.987 58.100 0.002 0.000 1.044 130 Y CB 1.138 39.562 38.460 -0.060 0.000 1.230 130 Y HN 0.165 nan 8.280 nan 0.000 0.455 131 H N 0.524 119.564 119.070 -0.050 0.000 2.387 131 H HA 0.028 4.562 4.556 -0.038 0.000 0.299 131 H C 0.498 175.710 175.328 -0.194 0.000 1.090 131 H CA 1.180 57.098 56.048 -0.216 0.000 1.332 131 H CB 0.435 29.839 29.762 -0.596 0.000 1.386 131 H HN 0.434 nan 8.280 nan 0.000 0.516 132 R N 0.224 120.206 120.500 -0.862 0.000 2.574 132 R HA 0.474 4.791 4.340 -0.039 0.000 0.288 132 R C -2.339 173.698 176.300 -0.438 0.000 1.004 132 R CA -1.003 54.691 56.100 -0.676 0.000 0.895 132 R CB 1.541 31.305 30.300 -0.894 0.000 1.191 132 R HN 0.298 nan 8.270 nan 0.000 0.444 133 L N 3.385 124.421 121.223 -0.312 0.000 2.404 133 L HA 0.554 4.871 4.340 -0.039 0.000 0.272 133 L C -1.400 175.328 176.870 -0.236 0.000 0.980 133 L CA -0.255 54.406 54.840 -0.299 0.000 0.836 133 L CB 1.715 43.647 42.059 -0.212 0.000 1.238 133 L HN 0.623 nan 8.230 nan 0.000 0.408 134 K N 6.489 126.739 120.400 -0.250 0.000 2.265 134 K HA 0.528 4.824 4.320 -0.039 0.000 0.267 134 K C -2.500 174.082 176.600 -0.030 0.000 0.994 134 K CA -1.734 54.492 56.287 -0.101 0.000 0.860 134 K CB 1.365 33.859 32.500 -0.010 0.000 1.099 134 K HN 0.353 nan 8.250 nan 0.000 0.448 135 P HA -0.015 nan 4.420 nan 0.000 0.271 135 P C -0.821 176.439 177.300 -0.067 0.000 1.220 135 P CA -0.436 62.628 63.100 -0.059 0.000 0.768 135 P CB 0.730 32.396 31.700 -0.058 0.000 0.848 136 V N 1.171 121.002 119.914 -0.138 0.000 2.823 136 V HA 0.478 4.575 4.120 -0.039 0.000 0.312 136 V C 1.048 176.992 176.094 -0.250 0.000 1.072 136 V CA -0.858 61.320 62.300 -0.203 0.000 0.937 136 V CB 2.270 33.920 31.823 -0.289 0.000 1.013 136 V HN 0.515 nan 8.190 nan 0.000 0.430 137 K N 1.246 121.532 120.400 -0.189 0.000 2.137 137 K HA 0.231 4.527 4.320 -0.039 0.000 0.202 137 K C 0.063 176.559 176.600 -0.172 0.000 1.052 137 K CA 1.042 57.239 56.287 -0.150 0.000 0.961 137 K CB 0.158 32.604 32.500 -0.090 0.000 0.741 137 K HN 0.732 nan 8.250 nan 0.000 0.452 138 D N -1.226 119.052 120.400 -0.204 0.000 2.964 138 D HA 0.199 4.816 4.640 -0.039 0.000 0.234 138 D C -0.450 175.742 176.300 -0.179 0.000 1.223 138 D CA -0.760 53.155 54.000 -0.142 0.000 0.889 138 D CB 1.082 41.850 40.800 -0.054 0.000 1.609 138 D HN 0.049 nan 8.370 nan 0.000 0.523 139 Y N 1.039 121.332 120.300 -0.011 0.000 2.439 139 Y HA -0.053 4.474 4.550 -0.039 0.000 0.292 139 Y C 1.911 177.790 175.900 -0.036 0.000 1.130 139 Y CA 0.566 58.655 58.100 -0.018 0.000 1.254 139 Y CB 0.371 38.879 38.460 0.080 0.000 1.000 139 Y HN 0.419 nan 8.280 nan 0.000 0.554 140 Q N 0.079 119.947 119.800 0.114 0.000 2.451 140 Q HA -0.056 4.261 4.340 -0.039 0.000 0.206 140 Q C 1.163 177.167 176.000 0.007 0.000 0.947 140 Q CA 0.688 56.525 55.803 0.057 0.000 0.937 140 Q CB 0.111 28.879 28.738 0.050 0.000 1.025 140 Q HN 0.641 nan 8.270 nan 0.000 0.511 141 E N 0.807 120.992 120.200 -0.025 0.000 2.276 141 E HA 0.059 4.386 4.350 -0.039 0.000 0.193 141 E C 0.735 177.289 176.600 -0.077 0.000 0.983 141 E CA -0.192 56.179 56.400 -0.048 0.000 0.861 141 E CB 0.282 29.947 29.700 -0.059 0.000 0.817 141 E HN 0.375 nan 8.360 nan 0.000 0.485 142 I N 0.227 120.720 120.570 -0.128 0.000 2.648 142 I HA 0.089 4.236 4.170 -0.039 0.000 0.284 142 I C -0.079 175.957 176.117 -0.135 0.000 1.153 142 I CA -0.159 61.022 61.300 -0.199 0.000 1.426 142 I CB 0.580 38.306 38.000 -0.457 0.000 1.381 142 I HN -0.273 nan 8.210 nan 0.000 0.571 143 D N 5.008 125.352 120.400 -0.094 0.000 2.524 143 D HA 0.312 4.929 4.640 -0.039 0.000 0.222 143 D C -0.897 175.389 176.300 -0.024 0.000 1.142 143 D CA 0.191 54.165 54.000 -0.043 0.000 0.973 143 D CB 0.162 40.953 40.800 -0.015 0.000 1.025 143 D HN 0.695 nan 8.370 nan 0.000 0.519 144 D N 0.774 121.151 120.400 -0.038 0.000 2.665 144 D HA 0.340 4.957 4.640 -0.039 0.000 0.287 144 D C -1.270 175.041 176.300 0.018 0.000 1.266 144 D CA -0.572 53.440 54.000 0.020 0.000 0.830 144 D CB 1.892 42.748 40.800 0.094 0.000 1.356 144 D HN 0.058 nan 8.370 nan 0.000 0.437 145 V N -0.894 119.052 119.914 0.053 0.000 2.864 145 V HA 0.759 4.856 4.120 -0.039 0.000 0.314 145 V C -0.498 175.663 176.094 0.110 0.000 1.073 145 V CA -0.771 61.572 62.300 0.072 0.000 0.956 145 V CB 1.611 33.484 31.823 0.083 0.000 1.023 145 V HN 0.441 nan 8.190 nan 0.000 0.435 146 L N 3.275 124.550 121.223 0.087 0.000 2.334 146 L HA 0.608 4.925 4.340 -0.039 0.000 0.276 146 L C 0.276 177.196 176.870 0.084 0.000 1.014 146 L CA -0.441 54.399 54.840 -0.001 0.000 0.815 146 L CB 1.746 43.709 42.059 -0.160 0.000 1.268 146 L HN 0.950 nan 8.230 nan 0.000 0.428 147 F N -0.386 119.558 119.950 -0.009 0.000 2.784 147 F HA 0.511 5.015 4.527 -0.038 0.000 0.323 147 F C 0.148 175.980 175.800 0.054 0.000 1.085 147 F CA -0.560 57.462 58.000 0.038 0.000 1.196 147 F CB 0.454 39.484 39.000 0.051 0.000 1.053 147 F HN 0.278 nan 8.300 nan 0.000 0.578 148 K N 0.466 120.556 120.400 -0.517 0.000 2.557 148 K HA 0.482 4.779 4.320 -0.039 0.000 0.261 148 K C -2.215 174.147 176.600 -0.396 0.000 0.932 148 K CA -0.514 55.592 56.287 -0.302 0.000 0.829 148 K CB 1.945 34.242 32.500 -0.339 0.000 1.358 148 K HN -0.004 nan 8.250 nan 0.000 0.430 149 F N 0.683 120.602 119.950 -0.051 0.000 2.532 149 F HA 0.474 4.978 4.527 -0.038 0.000 0.321 149 F C 0.138 175.997 175.800 0.097 0.000 1.089 149 F CA -0.619 57.388 58.000 0.012 0.000 0.926 149 F CB 2.387 41.353 39.000 -0.057 0.000 1.168 149 F HN 0.298 nan 8.300 nan 0.000 0.459 150 S N 3.122 119.044 115.700 0.369 0.000 2.519 150 S HA 0.799 5.246 4.470 -0.039 0.000 0.309 150 S C -1.537 173.354 174.600 0.485 0.000 1.100 150 S CA -0.484 57.958 58.200 0.403 0.000 1.059 150 S CB 0.460 63.911 63.200 0.419 0.000 1.008 150 S HN 0.415 nan 8.310 nan 0.000 0.478 151 L N 4.620 126.090 121.223 0.413 0.000 2.341 151 L HA 0.601 4.918 4.340 -0.039 0.000 0.278 151 L C -0.111 176.838 176.870 0.132 0.000 1.005 151 L CA -0.514 54.489 54.840 0.272 0.000 0.818 151 L CB 1.463 43.591 42.059 0.115 0.000 1.259 151 L HN 0.689 nan 8.230 nan 0.000 0.418 152 N N 3.486 122.146 118.700 -0.066 0.000 2.372 152 N HA 0.825 5.542 4.740 -0.039 0.000 0.285 152 N C -1.466 173.826 175.510 -0.363 0.000 1.008 152 N CA -0.419 52.346 53.050 -0.476 0.000 0.880 152 N CB 1.129 39.368 38.487 -0.413 0.000 1.239 152 N HN 0.353 nan 8.380 nan 0.000 0.484 153 L N 1.073 122.076 121.223 -0.366 0.000 2.671 153 L HA 0.712 5.029 4.340 -0.039 0.000 0.259 153 L C -2.824 173.886 176.870 -0.266 0.000 1.021 153 L CA -2.428 52.259 54.840 -0.255 0.000 0.871 153 L CB -0.570 41.383 42.059 -0.176 0.000 1.472 153 L HN 0.347 nan 8.230 nan 0.000 0.410 154 P HA 0.127 nan 4.420 nan 0.000 0.264 154 P C 0.314 177.484 177.300 -0.217 0.000 1.193 154 P CA 0.164 63.145 63.100 -0.198 0.000 0.763 154 P CB 0.501 32.129 31.700 -0.120 0.000 0.810 155 D N 3.345 123.561 120.400 -0.307 0.000 2.218 155 D HA -0.208 4.409 4.640 -0.039 0.000 0.204 155 D C 0.884 177.108 176.300 -0.126 0.000 0.976 155 D CA 1.292 55.124 54.000 -0.280 0.000 0.853 155 D CB -0.173 40.353 40.800 -0.457 0.000 0.939 155 D HN 0.444 nan 8.370 nan 0.000 0.481 156 E N 0.151 120.298 120.200 -0.088 0.000 2.204 156 E HA -0.163 4.164 4.350 -0.039 0.000 0.195 156 E C 2.088 178.661 176.600 -0.045 0.000 0.990 156 E CA 0.723 57.097 56.400 -0.043 0.000 0.821 156 E CB 0.026 29.709 29.700 -0.028 0.000 0.750 156 E HN 0.543 nan 8.360 nan 0.000 0.477 157 Q N -0.063 119.698 119.800 -0.065 0.000 2.389 157 Q HA -0.001 4.316 4.340 -0.039 0.000 0.204 157 Q C 2.105 178.073 176.000 -0.053 0.000 0.944 157 Q CA 0.211 55.979 55.803 -0.058 0.000 0.908 157 Q CB 0.203 28.899 28.738 -0.070 0.000 1.002 157 Q HN 0.340 nan 8.270 nan 0.000 0.493 158 I N 1.357 121.892 120.570 -0.058 0.000 2.127 158 I HA -0.247 3.900 4.170 -0.039 0.000 0.241 158 I C -0.768 175.336 176.117 -0.022 0.000 1.075 158 I CA 1.292 62.567 61.300 -0.042 0.000 1.334 158 I CB -1.377 36.599 38.000 -0.041 0.000 1.040 158 I HN 0.137 nan 8.210 nan 0.000 0.405 159 P HA -0.159 nan 4.420 nan 0.000 0.215 159 P C 1.955 179.248 177.300 -0.012 0.000 1.153 159 P CA 1.505 64.599 63.100 -0.010 0.000 0.853 159 P CB 0.008 31.705 31.700 -0.006 0.000 0.788 160 L N -1.451 119.762 121.223 -0.016 0.000 2.109 160 L HA -0.112 4.205 4.340 -0.039 0.000 0.207 160 L C 2.364 179.223 176.870 -0.018 0.000 1.086 160 L CA 1.113 55.943 54.840 -0.016 0.000 0.760 160 L CB -0.887 41.160 42.059 -0.019 0.000 0.910 160 L HN -0.151 nan 8.230 nan 0.000 0.437 161 V N -0.009 119.890 119.914 -0.025 0.000 2.427 161 V HA -0.266 3.831 4.120 -0.039 0.000 0.248 161 V C 2.295 178.378 176.094 -0.017 0.000 1.051 161 V CA 1.553 63.834 62.300 -0.032 0.000 1.048 161 V CB -0.210 31.585 31.823 -0.046 0.000 0.666 161 V HN 0.308 nan 8.190 nan 0.000 0.456 162 I N 0.120 120.687 120.570 -0.005 0.000 2.179 162 I HA -0.243 3.904 4.170 -0.039 0.000 0.242 162 I C 2.327 178.466 176.117 0.036 0.000 1.088 162 I CA 1.693 63.002 61.300 0.014 0.000 1.357 162 I CB -0.472 37.534 38.000 0.009 0.000 1.051 162 I HN 0.325 nan 8.210 nan 0.000 0.409 163 D N 0.784 121.196 120.400 0.020 0.000 2.104 163 D HA -0.225 4.392 4.640 -0.039 0.000 0.194 163 D C 2.022 178.355 176.300 0.055 0.000 0.994 163 D CA 1.306 55.329 54.000 0.038 0.000 0.830 163 D CB -0.230 40.579 40.800 0.014 0.000 0.959 163 D HN 0.141 nan 8.370 nan 0.000 0.452 164 K N 0.916 121.327 120.400 0.018 0.000 2.002 164 K HA -0.055 4.241 4.320 -0.039 0.000 0.209 164 K C 2.127 178.722 176.600 -0.008 0.000 1.048 164 K CA 1.003 57.289 56.287 -0.002 0.000 0.930 164 K CB -0.609 31.877 32.500 -0.024 0.000 0.714 164 K HN 0.124 nan 8.250 nan 0.000 0.438 165 L N -0.182 121.035 121.223 -0.010 0.000 2.141 165 L HA -0.129 4.188 4.340 -0.039 0.000 0.209 165 L C 2.475 179.345 176.870 0.001 0.000 1.094 165 L CA 1.407 56.228 54.840 -0.032 0.000 0.763 165 L CB -0.589 41.439 42.059 -0.052 0.000 0.908 165 L HN 0.421 nan 8.230 nan 0.000 0.437 166 H N -0.362 118.688 119.070 -0.032 0.000 2.321 166 H HA -0.190 4.343 4.556 -0.039 0.000 0.300 166 H C 2.137 177.455 175.328 -0.017 0.000 1.087 166 H CA 2.202 58.240 56.048 -0.017 0.000 1.319 166 H CB -0.059 29.699 29.762 -0.006 0.000 1.379 166 H HN 0.089 nan 8.280 nan 0.000 0.501 167 V N 0.227 120.095 119.914 -0.077 0.000 2.323 167 V HA -0.044 4.053 4.120 -0.039 0.000 0.244 167 V C 2.326 178.354 176.094 -0.111 0.000 1.041 167 V CA 1.801 64.029 62.300 -0.120 0.000 1.025 167 V CB -1.060 30.751 31.823 -0.021 0.000 0.656 167 V HN 0.624 nan 8.190 nan 0.000 0.451 168 A N -0.228 122.544 122.820 -0.080 0.000 1.969 168 A HA 0.047 4.344 4.320 -0.039 0.000 0.218 168 A C 1.902 179.429 177.584 -0.095 0.000 1.169 168 A CA 1.833 53.821 52.037 -0.080 0.000 0.635 168 A CB -0.450 18.504 19.000 -0.078 0.000 0.810 168 A HN 0.620 nan 8.150 nan 0.000 0.445 169 L N -0.142 121.016 121.223 -0.108 0.000 2.910 169 L HA 0.168 4.485 4.340 -0.039 0.000 0.252 169 L C -0.091 176.717 176.870 -0.102 0.000 1.195 169 L CA -0.480 54.299 54.840 -0.103 0.000 1.003 169 L CB -0.171 41.823 42.059 -0.108 0.000 1.328 169 L HN 0.232 nan 8.230 nan 0.000 0.540 170 D N 0.994 121.309 120.400 -0.142 0.000 2.533 170 D HA 0.192 4.809 4.640 -0.039 0.000 0.236 170 D C 1.451 177.703 176.300 -0.081 0.000 1.137 170 D CA 1.564 55.465 54.000 -0.164 0.000 0.867 170 D CB 0.813 41.494 40.800 -0.199 0.000 1.170 170 D HN 0.323 nan 8.370 nan 0.000 0.474 171 G N 2.615 111.382 108.800 -0.055 0.000 2.189 171 G HA2 -0.263 3.674 3.960 -0.039 0.000 0.267 171 G HA3 -0.263 3.674 3.960 -0.039 0.000 0.267 171 G C 0.462 175.363 174.900 0.002 0.000 0.975 171 G CA 0.564 45.654 45.100 -0.016 0.000 0.644 171 G HN 0.543 nan 8.290 nan 0.000 0.537 175 P HA 0.184 nan 4.420 nan 0.000 0.286 175 P C -0.669 176.682 177.300 0.085 0.000 1.269 175 P CA -0.469 62.679 63.100 0.081 0.000 0.787 175 P CB 1.167 32.903 31.700 0.060 0.000 0.920 176 V N 0.107 120.075 119.914 0.090 0.000 2.876 176 V HA 0.664 4.760 4.120 -0.039 0.000 0.312 176 V C 0.207 176.359 176.094 0.096 0.000 1.085 176 V CA -1.004 61.348 62.300 0.087 0.000 0.945 176 V CB 1.252 33.133 31.823 0.096 0.000 1.017 176 V HN 0.613 nan 8.190 nan 0.000 0.428 177 T N 1.663 116.270 114.554 0.087 0.000 2.916 177 T HA 0.557 4.883 4.350 -0.039 0.000 0.303 177 T C 0.509 175.285 174.700 0.127 0.000 1.025 177 T CA 0.236 62.399 62.100 0.105 0.000 1.142 177 T CB 0.734 69.656 68.868 0.090 0.000 0.947 177 T HN 1.103 nan 8.240 nan 0.000 0.544 178 S N 2.377 118.177 115.700 0.166 0.000 3.831 178 S HA 0.766 5.213 4.470 -0.039 0.000 0.222 178 S C 1.072 175.789 174.600 0.194 0.000 1.036 178 S CA -0.591 57.705 58.200 0.161 0.000 1.519 178 S CB -0.416 62.878 63.200 0.156 0.000 1.039 178 S HN 1.101 nan 8.310 nan 0.000 0.690 179 G N 0.243 109.169 108.800 0.210 0.000 2.683 179 G HA2 0.362 4.299 3.960 -0.039 0.000 0.260 179 G HA3 0.362 4.299 3.960 -0.039 0.000 0.260 179 G C -0.589 174.568 174.900 0.429 0.000 1.238 179 G CA -0.650 44.621 45.100 0.285 0.000 0.934 179 G HN 0.464 nan 8.290 nan 0.000 0.534 180 F N 0.712 120.822 119.950 0.268 0.000 2.569 180 F HA 0.295 4.799 4.527 -0.039 0.000 0.395 180 F C 1.479 177.421 175.800 0.236 0.000 1.028 180 F CA 1.322 59.449 58.000 0.211 0.000 1.158 180 F CB 0.124 39.222 39.000 0.162 0.000 1.023 180 F HN 0.938 nan 8.300 nan 0.000 0.547 181 G N 4.384 112.972 108.800 -0.354 0.000 2.143 181 G HA2 -0.318 3.619 3.960 -0.039 0.000 0.248 181 G HA3 -0.318 3.619 3.960 -0.039 0.000 0.248 181 G C -0.466 174.212 174.900 -0.371 0.000 0.991 181 G CA -0.027 44.807 45.100 -0.445 0.000 0.689 181 G HN 0.598 nan 8.290 nan 0.000 0.522 182 F N -0.654 119.297 119.950 0.001 0.000 2.551 182 F HA 0.749 5.253 4.527 -0.038 0.000 0.316 182 F C 0.388 176.225 175.800 0.060 0.000 1.089 182 F CA -1.111 56.927 58.000 0.064 0.000 0.915 182 F CB 1.800 40.872 39.000 0.120 0.000 1.186 182 F HN -0.035 nan 8.300 nan 0.000 0.456 183 I N 2.553 123.273 120.570 0.251 0.000 2.509 183 I HA 0.321 4.468 4.170 -0.039 0.000 0.293 183 I C -1.090 175.157 176.117 0.216 0.000 1.020 183 I CA -0.793 60.614 61.300 0.179 0.000 1.088 183 I CB 1.698 39.750 38.000 0.087 0.000 1.267 183 I HN 0.409 nan 8.210 nan 0.000 0.430 184 D N 6.670 127.181 120.400 0.185 0.000 2.177 184 D HA 0.479 5.095 4.640 -0.039 0.000 0.247 184 D C -0.502 175.887 176.300 0.149 0.000 1.063 184 D CA -0.139 53.971 54.000 0.183 0.000 0.867 184 D CB 1.997 42.898 40.800 0.169 0.000 1.168 184 D HN 0.250 nan 8.370 nan 0.000 0.445 185 L N 3.235 124.559 121.223 0.169 0.000 2.265 185 L HA 0.497 4.814 4.340 -0.039 0.000 0.289 185 L C 0.144 177.117 176.870 0.172 0.000 1.033 185 L CA -0.814 54.111 54.840 0.142 0.000 0.814 185 L CB 0.550 42.673 42.059 0.107 0.000 1.203 185 L HN 0.261 nan 8.230 nan 0.000 0.423 186 I N 0.417 121.071 120.570 0.140 0.000 2.740 186 I HA 0.532 4.678 4.170 -0.039 0.000 0.303 186 I C -0.173 176.016 176.117 0.121 0.000 1.044 186 I CA -0.916 60.470 61.300 0.145 0.000 1.064 186 I CB 1.969 40.047 38.000 0.130 0.000 1.249 186 I HN 0.322 nan 8.210 nan 0.000 0.433 187 I N 4.571 125.220 120.570 0.132 0.000 2.587 187 I HA 0.171 4.318 4.170 -0.039 0.000 0.284 187 I C -1.996 174.147 176.117 0.044 0.000 1.134 187 I CA -1.309 60.053 61.300 0.102 0.000 1.410 187 I CB 0.141 38.220 38.000 0.131 0.000 1.392 187 I HN 0.392 nan 8.210 nan 0.000 0.545 188 P HA 0.190 nan 4.420 nan 0.000 0.271 188 P C 0.578 177.891 177.300 0.021 0.000 1.380 188 P CA 0.160 63.278 63.100 0.030 0.000 0.992 188 P CB 0.521 32.254 31.700 0.055 0.000 1.230 189 G N 2.263 111.029 108.800 -0.057 0.000 2.834 189 G HA2 -0.084 3.853 3.960 -0.039 0.000 0.217 189 G HA3 -0.084 3.853 3.960 -0.039 0.000 0.217 189 G C -0.479 174.341 174.900 -0.133 0.000 0.974 189 G CA -0.560 44.537 45.100 -0.004 0.000 0.826 189 G HN 0.370 nan 8.290 nan 0.000 0.584 190 L N 2.799 123.833 121.223 -0.314 0.000 2.287 190 L HA 0.665 4.982 4.340 -0.039 0.000 0.287 190 L C -0.070 176.534 176.870 -0.444 0.000 1.022 190 L CA -0.857 53.860 54.840 -0.205 0.000 0.814 190 L CB 1.096 43.162 42.059 0.012 0.000 1.217 190 L HN 0.115 nan 8.230 nan 0.000 0.420 191 H N 1.672 120.763 119.070 0.035 0.000 2.946 191 H HA 0.243 4.776 4.556 -0.039 0.000 0.365 191 H C 0.026 175.361 175.328 0.013 0.000 1.197 191 H CA -0.819 55.247 56.048 0.030 0.000 1.131 191 H CB 2.694 32.465 29.762 0.015 0.000 1.849 191 H HN 0.457 nan 8.280 nan 0.000 0.555 192 K N 1.160 121.651 120.400 0.152 0.000 2.020 192 K HA -0.168 4.129 4.320 -0.039 0.000 0.212 192 K C 1.861 178.486 176.600 0.042 0.000 1.050 192 K CA 1.753 58.087 56.287 0.079 0.000 0.929 192 K CB -0.158 32.384 32.500 0.071 0.000 0.714 192 K HN 0.617 nan 8.250 nan 0.000 0.443 193 A N 2.144 124.992 122.820 0.047 0.000 1.877 193 A HA -0.225 4.072 4.320 -0.039 0.000 0.216 193 A C 1.627 179.198 177.584 -0.021 0.000 1.186 193 A CA 2.156 54.196 52.037 0.006 0.000 0.620 193 A CB -0.848 18.148 19.000 -0.007 0.000 0.822 193 A HN 0.654 nan 8.150 nan 0.000 0.443 194 N N 0.114 118.810 118.700 -0.006 0.000 2.459 194 N HA 0.054 4.771 4.740 -0.039 0.000 0.181 194 N C 1.472 176.889 175.510 -0.154 0.000 1.046 194 N CA 1.529 54.536 53.050 -0.072 0.000 0.904 194 N CB -1.117 37.338 38.487 -0.053 0.000 0.964 194 N HN 0.285 nan 8.380 nan 0.000 0.444 195 G N 1.099 109.831 108.800 -0.114 0.000 2.402 195 G HA2 -0.099 3.838 3.960 -0.039 0.000 0.216 195 G HA3 -0.099 3.838 3.960 -0.039 0.000 0.216 195 G C 1.517 176.326 174.900 -0.152 0.000 1.162 195 G CA 0.685 45.699 45.100 -0.144 0.000 0.777 195 G HN 0.351 nan 8.290 nan 0.000 0.539 196 I N 1.183 121.688 120.570 -0.107 0.000 2.208 196 I HA -0.189 3.958 4.170 -0.039 0.000 0.245 196 I C 2.991 179.017 176.117 -0.151 0.000 1.097 196 I CA 1.159 62.390 61.300 -0.115 0.000 1.363 196 I CB -0.220 37.745 38.000 -0.059 0.000 1.051 196 I HN 0.070 nan 8.210 nan 0.000 0.413 197 S N 0.390 116.011 115.700 -0.132 0.000 2.383 197 S HA -0.183 4.264 4.470 -0.039 0.000 0.229 197 S C 2.041 176.524 174.600 -0.195 0.000 1.030 197 S CA 1.249 59.368 58.200 -0.134 0.000 1.002 197 S CB -0.309 62.824 63.200 -0.111 0.000 0.829 197 S HN 0.386 nan 8.310 nan 0.000 0.467 198 R N 0.638 120.986 120.500 -0.252 0.000 2.081 198 R HA 0.001 4.318 4.340 -0.039 0.000 0.235 198 R C 2.217 178.298 176.300 -0.365 0.000 1.131 198 R CA 1.113 57.035 56.100 -0.297 0.000 0.960 198 R CB -0.529 29.561 30.300 -0.351 0.000 0.856 198 R HN 0.361 nan 8.270 nan 0.000 0.436 199 L N 0.591 121.533 121.223 -0.469 0.000 2.017 199 L HA -0.190 4.126 4.340 -0.039 0.000 0.208 199 L C 2.400 178.729 176.870 -0.902 0.000 1.073 199 L CA 1.233 55.532 54.840 -0.901 0.000 0.745 199 L CB -0.491 40.954 42.059 -1.023 0.000 0.894 199 L HN 0.192 nan 8.230 nan 0.000 0.432 200 L N -0.159 120.830 121.223 -0.389 0.000 2.042 200 L HA -0.274 4.043 4.340 -0.039 0.000 0.210 200 L C 2.697 179.529 176.870 -0.064 0.000 1.076 200 L CA 1.533 56.327 54.840 -0.076 0.000 0.749 200 L CB -0.596 41.456 42.059 -0.010 0.000 0.893 200 L HN 0.292 nan 8.230 nan 0.000 0.432 201 K N 0.404 120.722 120.400 -0.138 0.000 2.026 201 K HA -0.243 4.054 4.320 -0.039 0.000 0.208 201 K C 2.330 178.876 176.600 -0.089 0.000 1.048 201 K CA 1.337 57.568 56.287 -0.094 0.000 0.929 201 K CB -0.003 32.429 32.500 -0.114 0.000 0.713 201 K HN -0.038 nan 8.250 nan 0.000 0.439 202 R N 0.017 120.397 120.500 -0.199 0.000 2.105 202 R HA -0.153 4.164 4.340 -0.039 0.000 0.239 202 R C 1.302 177.608 176.300 0.010 0.000 1.135 202 R CA 1.808 57.803 56.100 -0.176 0.000 0.967 202 R CB -0.459 29.621 30.300 -0.367 0.000 0.861 202 R HN 0.382 nan 8.270 nan 0.000 0.442 203 W N 1.231 122.528 121.300 -0.004 0.000 3.290 203 W HA 0.272 4.914 4.660 -0.030 0.000 0.287 203 W C -0.310 176.210 176.519 0.003 0.000 1.288 203 W CA -0.233 57.113 57.345 0.002 0.000 1.725 203 W CB -0.235 29.222 29.460 -0.006 0.000 1.103 203 W HN 0.161 nan 8.180 nan 0.000 0.670 204 D N 0.864 121.372 120.400 0.181 0.000 2.708 204 D HA -0.190 4.426 4.640 -0.039 0.000 0.236 204 D C -0.129 176.243 176.300 0.120 0.000 1.146 204 D CA 0.985 55.052 54.000 0.112 0.000 0.662 204 D CB -1.440 39.412 40.800 0.087 0.000 1.059 204 D HN 0.168 nan 8.370 nan 0.000 0.428 205 L N -0.543 120.771 121.223 0.151 0.000 2.313 205 L HA 0.538 4.855 4.340 -0.039 0.000 0.268 205 L C 0.723 177.651 176.870 0.097 0.000 1.010 205 L CA -0.732 54.191 54.840 0.138 0.000 0.814 205 L CB 1.955 44.136 42.059 0.203 0.000 1.304 205 L HN -0.026 nan 8.230 nan 0.000 0.441 206 S N -0.182 115.569 115.700 0.086 0.000 2.578 206 S HA 0.486 4.933 4.470 -0.039 0.000 0.301 206 S C -2.123 172.520 174.600 0.072 0.000 1.091 206 S CA -1.536 56.701 58.200 0.062 0.000 1.032 206 S CB 1.722 64.953 63.200 0.052 0.000 1.064 206 S HN 0.332 nan 8.310 nan 0.000 0.508 207 P HA -0.086 nan 4.420 nan 0.000 0.222 207 P C 1.065 178.403 177.300 0.062 0.000 1.142 207 P CA 0.904 64.037 63.100 0.054 0.000 0.788 207 P CB 0.115 31.829 31.700 0.024 0.000 0.767 208 Q N -1.063 118.768 119.800 0.051 0.000 2.364 208 Q HA -0.042 4.275 4.340 -0.039 0.000 0.207 208 Q C 1.005 177.084 176.000 0.131 0.000 0.970 208 Q CA 0.981 56.811 55.803 0.045 0.000 0.888 208 Q CB -0.661 28.095 28.738 0.031 0.000 0.951 208 Q HN 0.443 nan 8.270 nan 0.000 0.469 209 N N -0.002 118.792 118.700 0.156 0.000 2.270 209 N HA 0.056 4.773 4.740 -0.039 0.000 0.198 209 N C -0.408 175.244 175.510 0.236 0.000 1.117 209 N CA 0.090 53.262 53.050 0.202 0.000 0.845 209 N CB 1.210 39.776 38.487 0.131 0.000 0.980 209 N HN -0.041 nan 8.380 nan 0.000 0.486 210 V N 1.506 121.575 119.914 0.260 0.000 2.398 210 V HA 0.302 4.399 4.120 -0.039 0.000 0.286 210 V C 0.254 176.570 176.094 0.370 0.000 1.026 210 V CA -0.807 61.638 62.300 0.240 0.000 0.868 210 V CB 2.284 34.204 31.823 0.161 0.000 0.982 210 V HN -0.217 nan 8.190 nan 0.000 0.443 211 V N 4.449 124.550 119.914 0.311 0.000 2.432 211 V HA 0.731 4.828 4.120 -0.039 0.000 0.275 211 V C 0.492 176.736 176.094 0.251 0.000 1.043 211 V CA -0.184 62.340 62.300 0.374 0.000 0.925 211 V CB 1.306 33.262 31.823 0.221 0.000 0.985 211 V HN 1.005 nan 8.190 nan 0.000 0.466 212 A N 6.643 129.647 122.820 0.307 0.000 2.355 212 A HA 0.923 5.220 4.320 -0.039 0.000 0.317 212 A C -0.839 176.903 177.584 0.264 0.000 1.094 212 A CA -0.572 51.586 52.037 0.202 0.000 0.764 212 A CB 1.000 20.086 19.000 0.145 0.000 1.230 212 A HN 0.759 nan 8.150 nan 0.000 0.448 213 I N 1.926 122.599 120.570 0.172 0.000 2.447 213 I HA 0.648 4.794 4.170 -0.039 0.000 0.287 213 I C 0.477 176.675 176.117 0.134 0.000 1.023 213 I CA -0.293 61.123 61.300 0.195 0.000 1.083 213 I CB 2.256 40.346 38.000 0.150 0.000 1.245 213 I HN 0.797 nan 8.210 nan 0.000 0.434 214 G N 3.505 112.391 108.800 0.144 0.000 2.727 214 G HA2 0.502 4.439 3.960 -0.039 0.000 0.289 214 G HA3 0.502 4.439 3.960 -0.039 0.000 0.289 214 G C -0.694 174.264 174.900 0.097 0.000 1.418 214 G CA -0.235 44.925 45.100 0.100 0.000 0.818 214 G HN 0.611 nan 8.290 nan 0.000 0.486 215 D N -2.380 118.065 120.400 0.075 0.000 2.123 215 D HA 0.064 4.681 4.640 -0.039 0.000 0.323 215 D C 0.954 177.286 176.300 0.053 0.000 1.075 215 D CA 0.832 54.871 54.000 0.066 0.000 0.892 215 D CB 0.201 41.040 40.800 0.065 0.000 1.716 215 D HN 0.568 nan 8.370 nan 0.000 0.531 216 S N -0.422 115.308 115.700 0.050 0.000 2.718 216 S HA 0.584 5.031 4.470 -0.039 0.000 0.300 216 S C 1.519 176.144 174.600 0.042 0.000 1.117 216 S CA -0.094 58.133 58.200 0.045 0.000 1.002 216 S CB 1.489 64.717 63.200 0.046 0.000 1.092 216 S HN 0.126 nan 8.310 nan 0.000 0.542 217 G N 0.916 109.739 108.800 0.039 0.000 2.469 217 G HA2 -0.287 3.650 3.960 -0.039 0.000 0.220 217 G HA3 -0.287 3.650 3.960 -0.039 0.000 0.220 217 G C 1.142 176.064 174.900 0.037 0.000 1.136 217 G CA 0.783 45.904 45.100 0.035 0.000 0.759 217 G HN 0.823 nan 8.290 nan 0.000 0.562 218 N N 0.516 119.244 118.700 0.047 0.000 2.571 218 N HA -0.065 4.652 4.740 -0.039 0.000 0.189 218 N C 0.602 176.141 175.510 0.048 0.000 1.154 218 N CA 0.508 53.590 53.050 0.054 0.000 0.907 218 N CB -0.010 38.518 38.487 0.069 0.000 0.977 218 N HN 0.162 nan 8.380 nan 0.000 0.449 219 D N 0.146 120.571 120.400 0.042 0.000 2.350 219 D HA 0.083 4.700 4.640 -0.039 0.000 0.213 219 D C 1.724 178.043 176.300 0.030 0.000 1.031 219 D CA 0.030 54.054 54.000 0.040 0.000 0.861 219 D CB 0.205 41.034 40.800 0.048 0.000 0.926 219 D HN 0.252 nan 8.370 nan 0.000 0.520 220 A N 1.214 124.047 122.820 0.021 0.000 1.892 220 A HA -0.209 4.088 4.320 -0.039 0.000 0.218 220 A C 1.376 178.959 177.584 -0.003 0.000 1.188 220 A CA 1.156 53.198 52.037 0.008 0.000 0.631 220 A CB -0.331 18.670 19.000 0.001 0.000 0.822 220 A HN 0.199 nan 8.150 nan 0.000 0.447 227 R N 1.057 121.561 120.500 0.007 0.000 2.070 227 R HA -0.048 4.268 4.340 -0.039 0.000 0.233 227 R C -0.145 176.063 176.300 -0.154 0.000 1.137 227 R CA 2.195 58.197 56.100 -0.163 0.000 0.945 227 R CB -0.509 29.600 30.300 -0.319 0.000 0.845 227 R HN 0.717 nan 8.270 nan 0.000 0.430 228 Y N 1.565 122.043 120.300 0.296 0.000 2.907 228 Y HA 0.306 4.842 4.550 -0.024 0.000 0.332 228 Y C -0.236 175.958 175.900 0.490 0.000 1.211 228 Y CA -0.668 57.714 58.100 0.470 0.000 1.387 228 Y CB 0.448 39.284 38.460 0.627 0.000 1.396 228 Y HN 0.062 nan 8.280 nan 0.000 0.519 229 S N 1.173 117.087 115.700 0.357 0.000 2.480 229 S HA 0.672 5.119 4.470 -0.039 0.000 0.286 229 S C -0.937 173.742 174.600 0.132 0.000 1.180 229 S CA -0.612 57.742 58.200 0.256 0.000 1.075 229 S CB 0.762 64.005 63.200 0.072 0.000 0.996 229 S HN 0.293 nan 8.310 nan 0.000 0.487 230 F N 1.249 121.334 119.950 0.225 0.000 2.518 230 F HA 0.704 5.209 4.527 -0.037 0.000 0.323 230 F C 0.542 176.422 175.800 0.133 0.000 1.129 230 F CA -0.596 57.529 58.000 0.209 0.000 0.920 230 F CB 1.818 40.951 39.000 0.223 0.000 1.160 230 F HN 0.929 nan 8.300 nan 0.000 0.440 234 N N 1.567 120.303 118.700 0.060 0.000 2.398 234 N HA 0.323 5.040 4.740 -0.039 0.000 0.188 234 N C 0.952 176.490 175.510 0.048 0.000 1.122 234 N CA 0.587 53.668 53.050 0.052 0.000 0.866 234 N CB 0.458 38.978 38.487 0.056 0.000 0.970 234 N HN 0.451 nan 8.380 nan 0.000 0.462 235 A N 0.954 123.805 122.820 0.052 0.000 2.445 235 A HA 0.523 4.820 4.320 -0.039 0.000 0.242 235 A C 0.723 178.329 177.584 0.036 0.000 1.075 235 A CA -0.156 51.909 52.037 0.047 0.000 0.777 235 A CB 0.045 19.078 19.000 0.054 0.000 1.013 235 A HN 0.453 nan 8.150 nan 0.000 0.493 236 A N 0.941 123.780 122.820 0.031 0.000 2.466 236 A HA 0.303 4.600 4.320 -0.039 0.000 0.238 236 A C 1.140 178.735 177.584 0.019 0.000 1.074 236 A CA 0.599 52.650 52.037 0.024 0.000 0.774 236 A CB -0.062 18.951 19.000 0.023 0.000 1.015 236 A HN 1.005 nan 8.150 nan 0.000 0.498 237 E N 1.219 121.427 120.200 0.013 0.000 2.160 237 E HA -0.225 4.101 4.350 -0.039 0.000 0.195 237 E C 1.836 178.436 176.600 0.001 0.000 0.991 237 E CA 2.064 58.468 56.400 0.006 0.000 0.810 237 E CB -0.203 29.499 29.700 0.003 0.000 0.742 237 E HN 0.838 nan 8.360 nan 0.000 0.466 238 N N 0.283 118.985 118.700 0.003 0.000 2.223 238 N HA -0.177 4.540 4.740 -0.039 0.000 0.185 238 N C 1.611 177.120 175.510 -0.002 0.000 1.016 238 N CA 1.268 54.318 53.050 -0.001 0.000 0.863 238 N CB -0.197 38.291 38.487 0.002 0.000 0.983 238 N HN 0.193 nan 8.380 nan 0.000 0.429 239 I N 1.643 122.217 120.570 0.007 0.000 2.286 239 I HA -0.090 4.056 4.170 -0.039 0.000 0.245 239 I C 2.238 178.358 176.117 0.006 0.000 1.104 239 I CA 0.889 62.196 61.300 0.012 0.000 1.397 239 I CB -0.765 37.251 38.000 0.027 0.000 1.072 239 I HN 0.155 nan 8.210 nan 0.000 0.417 240 K N 0.327 120.731 120.400 0.007 0.000 2.152 240 K HA -0.230 4.067 4.320 -0.039 0.000 0.206 240 K C 2.089 178.670 176.600 -0.031 0.000 1.048 240 K CA 1.216 57.501 56.287 -0.003 0.000 0.933 240 K CB -0.090 32.413 32.500 0.005 0.000 0.721 240 K HN 0.218 nan 8.250 nan 0.000 0.447 241 Q N 0.747 120.529 119.800 -0.030 0.000 2.123 241 Q HA 0.009 4.325 4.340 -0.039 0.000 0.199 241 Q C 1.832 177.795 176.000 -0.060 0.000 0.966 241 Q CA 1.048 56.824 55.803 -0.045 0.000 0.845 241 Q CB 0.105 28.824 28.738 -0.033 0.000 0.907 241 Q HN 0.272 nan 8.270 nan 0.000 0.439 242 I N 0.035 120.577 120.570 -0.047 0.000 2.233 242 I HA -0.112 4.035 4.170 -0.039 0.000 0.243 242 I C 0.828 176.899 176.117 -0.077 0.000 1.093 242 I CA 0.284 61.552 61.300 -0.053 0.000 1.380 242 I CB -0.270 37.712 38.000 -0.030 0.000 1.067 242 I HN 0.074 nan 8.210 nan 0.000 0.413 243 A N 0.755 123.534 122.820 -0.068 0.000 2.445 243 A HA 0.149 4.446 4.320 -0.039 0.000 0.242 243 A C 1.249 178.698 177.584 -0.224 0.000 1.075 243 A CA -0.129 51.848 52.037 -0.100 0.000 0.777 243 A CB 0.243 19.226 19.000 -0.030 0.000 1.013 243 A HN 0.242 nan 8.150 nan 0.000 0.493 244 R N 0.146 120.407 120.500 -0.397 0.000 2.153 244 R HA 0.032 4.349 4.340 -0.039 0.000 0.218 244 R C -0.592 175.154 176.300 -0.923 0.000 1.072 244 R CA 1.063 56.715 56.100 -0.746 0.000 0.990 244 R CB -0.042 29.569 30.300 -1.149 0.000 0.889 244 R HN 0.791 nan 8.270 nan 0.000 0.452 245 Y N -1.283 118.783 120.300 -0.390 0.000 2.605 245 Y HA 0.614 5.147 4.550 -0.029 0.000 0.343 245 Y C -0.183 175.547 175.900 -0.282 0.000 1.036 245 Y CA -1.387 56.411 58.100 -0.503 0.000 1.065 245 Y CB 1.650 39.396 38.460 -1.190 0.000 1.288 245 Y HN -0.163 nan 8.280 nan 0.000 0.481 246 A N 0.461 123.341 122.820 0.099 0.000 2.384 246 A HA 0.872 5.169 4.320 -0.039 0.000 0.312 246 A C -0.743 177.040 177.584 0.331 0.000 1.113 246 A CA -0.585 51.564 52.037 0.186 0.000 0.779 246 A CB 1.993 21.057 19.000 0.106 0.000 1.307 246 A HN 0.645 nan 8.150 nan 0.000 0.436 247 T N -0.579 114.139 114.554 0.273 0.000 2.787 247 T HA 0.486 4.813 4.350 -0.039 0.000 0.297 247 T C -1.141 173.641 174.700 0.137 0.000 1.221 247 T CA -0.548 61.689 62.100 0.228 0.000 1.006 247 T CB 1.096 70.113 68.868 0.249 0.000 1.328 247 T HN 0.630 nan 8.240 nan 0.000 0.509 248 D N 1.866 122.327 120.400 0.102 0.000 2.352 248 D HA 0.261 4.878 4.640 -0.039 0.000 0.238 248 D C 0.124 176.477 176.300 0.088 0.000 1.286 248 D CA 0.190 54.230 54.000 0.068 0.000 0.923 248 D CB 0.333 41.168 40.800 0.057 0.000 1.146 248 D HN 0.715 nan 8.370 nan 0.000 0.471 249 D N -1.083 119.369 120.400 0.086 0.000 2.411 249 D HA -0.030 4.587 4.640 -0.039 0.000 0.251 249 D C 1.002 177.377 176.300 0.125 0.000 1.201 249 D CA -0.530 53.534 54.000 0.108 0.000 0.996 249 D CB 0.225 41.090 40.800 0.108 0.000 1.101 249 D HN 0.271 nan 8.370 nan 0.000 0.504 250 N N 0.376 119.132 118.700 0.092 0.000 2.520 250 N HA -0.173 4.544 4.740 -0.039 0.000 0.185 250 N C 0.200 175.727 175.510 0.028 0.000 1.068 250 N CA 0.488 53.569 53.050 0.052 0.000 0.911 250 N CB -0.455 38.054 38.487 0.037 0.000 0.961 250 N HN 0.334 nan 8.380 nan 0.000 0.446 251 N N 0.004 118.740 118.700 0.061 0.000 2.353 251 N HA -0.030 4.687 4.740 -0.039 0.000 0.185 251 N C -0.266 175.099 175.510 -0.241 0.000 1.098 251 N CA 0.387 53.401 53.050 -0.060 0.000 0.872 251 N CB -0.012 38.442 38.487 -0.055 0.000 0.970 251 N HN 0.505 nan 8.380 nan 0.000 0.467 252 H N 0.302 119.370 119.070 -0.003 0.000 2.528 252 H HA 0.249 4.781 4.556 -0.040 0.000 0.256 252 H C -0.415 174.910 175.328 -0.005 0.000 1.204 252 H CA -0.351 55.696 56.048 -0.001 0.000 0.955 252 H CB 0.005 29.773 29.762 0.009 0.000 1.817 252 H HN 0.028 nan 8.280 nan 0.000 0.579 253 E N -0.429 119.792 120.200 0.035 0.000 2.586 253 E HA -0.240 4.087 4.350 -0.039 0.000 0.259 253 E C 1.523 178.137 176.600 0.024 0.000 1.107 253 E CA 0.388 56.785 56.400 -0.004 0.000 0.754 253 E CB -1.236 28.464 29.700 -0.000 0.000 1.335 253 E HN 0.819 nan 8.360 nan 0.000 0.411 254 G N 0.801 109.633 108.800 0.052 0.000 2.442 254 G HA2 -0.177 3.760 3.960 -0.039 0.000 0.219 254 G HA3 -0.177 3.760 3.960 -0.039 0.000 0.219 254 G C 1.573 176.507 174.900 0.056 0.000 1.141 254 G CA 1.089 46.231 45.100 0.070 0.000 0.763 254 G HN 0.481 nan 8.290 nan 0.000 0.554 255 A N 0.518 123.367 122.820 0.047 0.000 1.898 255 A HA 0.172 4.469 4.320 -0.039 0.000 0.216 255 A C 2.411 180.046 177.584 0.084 0.000 1.181 255 A CA 1.057 53.145 52.037 0.086 0.000 0.620 255 A CB -0.343 18.763 19.000 0.178 0.000 0.819 255 A HN 0.339 nan 8.150 nan 0.000 0.442 256 L N -0.134 121.113 121.223 0.039 0.000 2.083 256 L HA -0.203 4.114 4.340 -0.039 0.000 0.209 256 L C 2.094 178.995 176.870 0.051 0.000 1.083 256 L CA 1.226 56.110 54.840 0.073 0.000 0.752 256 L CB -0.781 41.302 42.059 0.039 0.000 0.899 256 L HN 0.376 nan 8.230 nan 0.000 0.433 257 N N -0.160 118.558 118.700 0.031 0.000 2.166 257 N HA -0.129 4.587 4.740 -0.039 0.000 0.186 257 N C 1.895 177.396 175.510 -0.015 0.000 1.019 257 N CA 1.014 54.077 53.050 0.023 0.000 0.856 257 N CB -0.514 37.998 38.487 0.041 0.000 0.993 257 N HN 0.108 nan 8.380 nan 0.000 0.426 258 V N 1.805 121.674 119.914 -0.075 0.000 2.261 258 V HA -0.184 3.913 4.120 -0.039 0.000 0.246 258 V C 2.264 178.259 176.094 -0.166 0.000 1.047 258 V CA 1.235 63.386 62.300 -0.249 0.000 1.015 258 V CB -0.492 31.043 31.823 -0.480 0.000 0.642 258 V HN 0.229 nan 8.190 nan 0.000 0.446 259 I N -0.239 120.293 120.570 -0.064 0.000 2.194 259 I HA -0.343 3.804 4.170 -0.039 0.000 0.246 259 I C 2.681 178.756 176.117 -0.070 0.000 1.093 259 I CA 1.841 63.119 61.300 -0.036 0.000 1.355 259 I CB -0.427 37.638 38.000 0.108 0.000 1.046 259 I HN 0.347 nan 8.210 nan 0.000 0.413 260 Q N 1.001 120.785 119.800 -0.027 0.000 2.135 260 Q HA -0.180 4.137 4.340 -0.039 0.000 0.204 260 Q C 2.173 178.158 176.000 -0.025 0.000 0.981 260 Q CA 2.209 57.999 55.803 -0.022 0.000 0.856 260 Q CB -0.325 28.416 28.738 0.005 0.000 0.902 260 Q HN 0.536 nan 8.270 nan 0.000 0.425 261 A N -0.901 121.920 122.820 0.001 0.000 1.930 261 A HA -0.114 4.183 4.320 -0.039 0.000 0.217 261 A C 2.227 179.839 177.584 0.046 0.000 1.175 261 A CA 1.519 53.618 52.037 0.103 0.000 0.627 261 A CB -0.707 18.439 19.000 0.244 0.000 0.815 261 A HN 0.257 nan 8.150 nan 0.000 0.443 262 V N 0.231 119.959 119.914 -0.310 0.000 2.343 262 V HA -0.267 3.830 4.120 -0.039 0.000 0.247 262 V C 2.545 178.460 176.094 -0.299 0.000 1.051 262 V CA 1.977 63.885 62.300 -0.654 0.000 1.036 262 V CB -0.844 30.536 31.823 -0.738 0.000 0.654 262 V HN 0.566 nan 8.190 nan 0.000 0.451 263 L N -0.187 120.925 121.223 -0.186 0.000 2.056 263 L HA -0.148 4.169 4.340 -0.039 0.000 0.207 263 L C 2.174 178.997 176.870 -0.079 0.000 1.078 263 L CA 1.442 56.207 54.840 -0.125 0.000 0.749 263 L CB -0.685 41.314 42.059 -0.099 0.000 0.901 263 L HN 0.318 nan 8.230 nan 0.000 0.433 264 D N -0.303 120.069 120.400 -0.046 0.000 2.348 264 D HA -0.088 4.529 4.640 -0.039 0.000 0.216 264 D C 0.382 176.685 176.300 0.004 0.000 0.970 264 D CA 0.334 54.327 54.000 -0.013 0.000 0.889 264 D CB -0.221 40.585 40.800 0.010 0.000 0.912 264 D HN 0.187 nan 8.370 nan 0.000 0.524 265 N N 0.917 119.621 118.700 0.007 0.000 2.725 265 N HA -0.148 4.569 4.740 -0.039 0.000 0.251 265 N C -0.138 175.425 175.510 0.087 0.000 1.031 265 N CA 1.127 54.207 53.050 0.049 0.000 0.720 265 N CB -1.733 36.763 38.487 0.015 0.000 0.930 265 N HN 0.365 nan 8.380 nan 0.000 0.543 266 T N -3.450 111.178 114.554 0.123 0.000 2.910 266 T HA 0.536 4.863 4.350 -0.039 0.000 0.279 266 T C 0.847 175.579 174.700 0.054 0.000 0.989 266 T CA -0.368 61.779 62.100 0.078 0.000 0.968 266 T CB 1.611 70.517 68.868 0.064 0.000 1.135 266 T HN 0.264 nan 8.240 nan 0.000 0.562 267 S N 1.266 116.952 115.700 -0.024 0.000 2.552 267 S HA 0.178 4.625 4.470 -0.039 0.000 0.289 267 S C -1.650 172.760 174.600 -0.317 0.000 1.304 267 S CA -0.881 57.236 58.200 -0.138 0.000 1.063 267 S CB -0.074 63.079 63.200 -0.078 0.000 0.848 267 S HN 0.729 nan 8.310 nan 0.000 0.499 268 P HA 0.213 nan 4.420 nan 0.000 0.256 268 P C -0.276 176.683 177.300 -0.569 0.000 1.384 268 P CA 0.040 62.758 63.100 -0.637 0.000 0.879 268 P CB -0.441 30.695 31.700 -0.939 0.000 1.403 269 F N 0.748 120.625 119.950 -0.122 0.000 2.660 269 F HA 0.161 4.665 4.527 -0.040 0.000 0.297 269 F C 1.187 176.945 175.800 -0.070 0.000 1.132 269 F CA -0.878 57.025 58.000 -0.162 0.000 1.372 269 F CB -0.360 38.492 39.000 -0.247 0.000 1.003 269 F HN -0.017 nan 8.300 nan 0.000 0.524 270 N N 0.000 118.735 118.700 0.058 0.000 1.763 270 N HA 0.000 4.717 4.740 -0.039 0.000 0.220 270 N CA 0.000 53.081 53.050 0.052 0.000 0.885 270 N CB 0.000 38.506 38.487 0.031 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667