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 3m31_1_A DATA FIRST_RESID 54 DATA SEQUENCE GSFNELNAIN ENIRDDLSAL LKSDFFKYFR LDLYKQcSFW DANDGLcLNR DATA SEQUENCE AcSVDXXXXW DTLPEYWQPE ILGSFNNDTM KEADDSDDEc KFLDQLAXXX DATA SEQUENCE XXXXXXXXXX NYcDVNDFNG KNAVLIDLTA NPERFTGYGG KQAGQIWSTI DATA SEQUENCE YQDNCFTIGE TGESLAKDAF YRLVSGFHAS IGTHLSKEYL NTKTGKWEPN DATA SEQUENCE LDLFMARIGN FPDRVTNMYF NYAVVAKALW KIQPYLPEFS FADLVNKEIK DATA SEQUENCE NKMDNVISQL DTKIFNEDLV FANDLSLTLK DEFRSRFKNV TKIMDcVQCD DATA SEQUENCE RCRLWGKIQT TGYATALKIL FEINDADEFT KQHIVGKLTK YELIALLQTF DATA SEQUENCE GRLSESIESV NMFEKMYGKR LLER 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 54 G C 0.000 174.884 174.900 -0.026 0.000 0.946 54 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 55 S N 1.301 117.007 115.700 0.008 0.000 2.383 55 S HA 0.085 4.554 4.470 -0.002 0.000 0.227 55 S C 1.998 176.695 174.600 0.161 0.000 1.026 55 S CA 1.338 59.600 58.200 0.104 0.000 0.981 55 S CB -0.359 62.946 63.200 0.174 0.000 0.818 55 S HN 0.264 nan 8.310 nan 0.000 0.472 56 F N 2.619 122.395 119.950 -0.290 0.000 2.095 56 F HA -0.090 4.436 4.527 -0.002 0.000 0.298 56 F C 2.049 177.728 175.800 -0.202 0.000 1.104 56 F CA 0.375 58.046 58.000 -0.549 0.000 1.232 56 F CB -1.559 37.004 39.000 -0.729 0.000 0.987 56 F HN 0.280 nan 8.300 nan 0.000 0.475 57 N N -0.137 118.609 118.700 0.075 0.000 2.061 57 N HA -0.270 4.469 4.740 -0.002 0.000 0.193 57 N C 1.843 177.375 175.510 0.037 0.000 1.030 57 N CA 1.457 54.532 53.050 0.042 0.000 0.856 57 N CB -0.322 38.169 38.487 0.007 0.000 1.023 57 N HN 0.407 nan 8.380 nan 0.000 0.424 58 E N 1.321 121.539 120.200 0.029 0.000 2.028 58 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 58 E C 1.964 178.582 176.600 0.030 0.000 0.988 58 E CA 0.703 57.109 56.400 0.010 0.000 0.799 58 E CB -0.051 29.639 29.700 -0.017 0.000 0.755 58 E HN 0.283 nan 8.360 nan 0.000 0.447 59 L N 1.262 122.529 121.223 0.072 0.000 2.131 59 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 59 L C 2.667 179.553 176.870 0.026 0.000 1.092 59 L CA 0.873 55.777 54.840 0.106 0.000 0.759 59 L CB -0.624 41.557 42.059 0.203 0.000 0.903 59 L HN 0.335 nan 8.230 nan 0.000 0.435 60 N N 0.623 119.369 118.700 0.077 0.000 2.142 60 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 60 N C 1.853 177.367 175.510 0.006 0.000 1.023 60 N CA 1.488 54.562 53.050 0.039 0.000 0.852 60 N CB 0.158 38.711 38.487 0.109 0.000 0.998 60 N HN 0.298 nan 8.380 nan 0.000 0.424 61 A N 1.469 124.302 122.820 0.021 0.000 1.902 61 A HA -0.072 4.246 4.320 -0.002 0.000 0.217 61 A C 2.419 180.017 177.584 0.023 0.000 1.181 61 A CA 0.915 52.961 52.037 0.014 0.000 0.623 61 A CB -0.675 18.330 19.000 0.008 0.000 0.818 61 A HN 0.346 nan 8.150 nan 0.000 0.443 62 I N -0.301 120.294 120.570 0.041 0.000 2.163 62 I HA -0.284 3.885 4.170 -0.002 0.000 0.243 62 I C 2.423 178.609 176.117 0.116 0.000 1.085 62 I CA 1.782 63.133 61.300 0.085 0.000 1.347 62 I CB -0.422 37.661 38.000 0.138 0.000 1.044 62 I HN 0.398 nan 8.210 nan 0.000 0.408 63 N N 0.688 119.438 118.700 0.082 0.000 2.166 63 N HA -0.196 4.543 4.740 -0.002 0.000 0.186 63 N C 1.753 177.265 175.510 0.003 0.000 1.019 63 N CA 1.193 54.268 53.050 0.042 0.000 0.856 63 N CB 0.023 38.411 38.487 -0.166 0.000 0.993 63 N HN 0.207 nan 8.380 nan 0.000 0.426 64 E N 0.246 120.442 120.200 -0.007 0.000 2.110 64 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 64 E C 1.350 177.953 176.600 0.005 0.000 0.988 64 E CA 0.667 57.060 56.400 -0.012 0.000 0.804 64 E CB -0.358 29.336 29.700 -0.010 0.000 0.745 64 E HN 0.501 nan 8.360 nan 0.000 0.458 65 N N 0.858 119.573 118.700 0.024 0.000 2.216 65 N HA -0.099 4.640 4.740 -0.002 0.000 0.183 65 N C 2.002 177.537 175.510 0.041 0.000 1.017 65 N CA 1.101 54.170 53.050 0.032 0.000 0.861 65 N CB 0.050 38.562 38.487 0.041 0.000 0.986 65 N HN 0.281 nan 8.380 nan 0.000 0.428 66 I N -1.626 118.981 120.570 0.062 0.000 3.783 66 I HA 0.214 4.383 4.170 -0.002 0.000 0.310 66 I C 1.975 178.111 176.117 0.032 0.000 1.274 66 I CA 0.223 61.565 61.300 0.070 0.000 1.294 66 I CB -0.176 37.907 38.000 0.139 0.000 1.051 66 I HN -0.196 nan 8.210 nan 0.000 0.435 67 R N 2.029 122.531 120.500 0.004 0.000 2.115 67 R HA -0.238 4.101 4.340 -0.002 0.000 0.239 67 R C 1.415 177.697 176.300 -0.030 0.000 1.133 67 R CA 2.632 58.712 56.100 -0.034 0.000 0.935 67 R CB -0.710 29.559 30.300 -0.052 0.000 0.853 67 R HN 0.446 nan 8.270 nan 0.000 0.433 68 D N 0.267 120.656 120.400 -0.018 0.000 2.149 68 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 68 D C 1.564 177.863 176.300 -0.001 0.000 0.972 68 D CA 0.981 54.973 54.000 -0.013 0.000 0.835 68 D CB -0.309 40.485 40.800 -0.010 0.000 0.966 68 D HN 0.281 nan 8.370 nan 0.000 0.476 69 D N 0.336 120.742 120.400 0.009 0.000 2.144 69 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 69 D C 2.178 178.487 176.300 0.015 0.000 0.978 69 D CA 0.214 54.225 54.000 0.018 0.000 0.833 69 D CB -0.159 40.658 40.800 0.028 0.000 0.961 69 D HN 0.138 nan 8.370 nan 0.000 0.470 70 L N 0.650 121.880 121.223 0.011 0.000 2.027 70 L HA -0.107 4.232 4.340 -0.002 0.000 0.206 70 L C 2.258 179.116 176.870 -0.019 0.000 1.074 70 L CA 1.642 56.480 54.840 -0.002 0.000 0.745 70 L CB -0.953 41.099 42.059 -0.012 0.000 0.898 70 L HN -0.110 nan 8.230 nan 0.000 0.433 71 S N -0.811 114.877 115.700 -0.020 0.000 2.383 71 S HA -0.180 4.288 4.470 -0.002 0.000 0.229 71 S C 2.120 176.725 174.600 0.007 0.000 1.030 71 S CA 1.277 59.469 58.200 -0.014 0.000 1.002 71 S CB -0.460 62.726 63.200 -0.023 0.000 0.829 71 S HN 0.672 nan 8.310 nan 0.000 0.467 72 A N 1.352 124.179 122.820 0.013 0.000 1.873 72 A HA 0.037 4.356 4.320 -0.002 0.000 0.215 72 A C 2.144 179.761 177.584 0.054 0.000 1.186 72 A CA 1.589 53.644 52.037 0.030 0.000 0.616 72 A CB -0.989 18.028 19.000 0.029 0.000 0.823 72 A HN 0.567 nan 8.150 nan 0.000 0.442 73 L N 0.011 121.261 121.223 0.045 0.000 2.012 73 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 73 L C 2.133 179.068 176.870 0.108 0.000 1.073 73 L CA 1.798 56.680 54.840 0.071 0.000 0.748 73 L CB -0.496 41.554 42.059 -0.014 0.000 0.891 73 L HN 0.404 nan 8.230 nan 0.000 0.431 74 L N -0.960 120.283 121.223 0.033 0.000 2.456 74 L HA -0.153 4.186 4.340 -0.002 0.000 0.224 74 L C 2.109 179.058 176.870 0.132 0.000 1.148 74 L CA 0.838 55.724 54.840 0.078 0.000 0.825 74 L CB -0.489 41.589 42.059 0.032 0.000 0.937 74 L HN 0.283 nan 8.230 nan 0.000 0.450 75 K N -0.288 120.173 120.400 0.102 0.000 2.379 75 K HA 0.049 4.368 4.320 -0.002 0.000 0.194 75 K C 1.106 177.760 176.600 0.090 0.000 1.031 75 K CA 0.011 56.340 56.287 0.070 0.000 1.037 75 K CB 0.269 32.796 32.500 0.045 0.000 0.824 75 K HN 0.277 nan 8.250 nan 0.000 0.516 76 S N 1.040 116.842 115.700 0.170 0.000 2.576 76 S HA -0.023 4.445 4.470 -0.002 0.000 0.272 76 S C 0.562 175.272 174.600 0.184 0.000 1.352 76 S CA -0.462 57.856 58.200 0.196 0.000 1.021 76 S CB 0.810 64.186 63.200 0.294 0.000 0.887 76 S HN 0.015 nan 8.310 nan 0.000 0.542 77 D N 0.507 121.010 120.400 0.172 0.000 2.149 77 D HA -0.084 4.555 4.640 -0.002 0.000 0.198 77 D C 1.293 177.709 176.300 0.193 0.000 0.990 77 D CA 1.124 55.239 54.000 0.192 0.000 0.839 77 D CB -0.411 40.495 40.800 0.177 0.000 0.948 77 D HN 0.660 nan 8.370 nan 0.000 0.460 78 F N -0.472 119.474 119.950 -0.007 0.000 2.134 78 F HA -0.129 4.396 4.527 -0.002 0.000 0.299 78 F C 1.703 177.300 175.800 -0.339 0.000 1.097 78 F CA 1.333 59.195 58.000 -0.230 0.000 1.264 78 F CB -0.045 38.728 39.000 -0.379 0.000 1.001 78 F HN -0.114 nan 8.300 nan 0.000 0.479 79 F N 0.289 120.389 119.950 0.251 0.000 2.717 79 F HA 0.104 4.630 4.527 -0.002 0.000 0.295 79 F C 2.094 177.917 175.800 0.038 0.000 1.117 79 F CA 0.144 58.234 58.000 0.150 0.000 1.361 79 F CB -0.249 38.879 39.000 0.212 0.000 1.112 79 F HN -0.139 nan 8.300 nan 0.000 0.594 80 K N -0.038 120.428 120.400 0.111 0.000 2.362 80 K HA -0.089 4.230 4.320 -0.002 0.000 0.200 80 K C -0.477 175.945 176.600 -0.296 0.000 1.046 80 K CA 0.946 57.157 56.287 -0.126 0.000 0.952 80 K CB -0.322 31.995 32.500 -0.306 0.000 0.753 80 K HN 0.188 nan 8.250 nan 0.000 0.466 81 Y N 0.024 120.333 120.300 0.014 0.000 2.420 81 Y HA 0.475 5.024 4.550 -0.002 0.000 0.334 81 Y C -0.737 175.186 175.900 0.039 0.000 1.094 81 Y CA -1.514 56.576 58.100 -0.017 0.000 1.126 81 Y CB 1.289 39.697 38.460 -0.086 0.000 1.217 81 Y HN -0.095 nan 8.280 nan 0.000 0.462 82 F N 2.599 122.552 119.950 0.005 0.000 2.561 82 F HA 0.482 5.007 4.527 -0.002 0.000 0.313 82 F C -0.529 175.263 175.800 -0.014 0.000 1.126 82 F CA -1.299 56.665 58.000 -0.060 0.000 0.918 82 F CB 1.364 40.248 39.000 -0.194 0.000 1.199 82 F HN 0.419 nan 8.300 nan 0.000 0.444 83 R N 5.873 126.077 120.500 -0.493 0.000 2.316 83 R HA 0.539 4.878 4.340 -0.002 0.000 0.314 83 R C -1.874 174.271 176.300 -0.257 0.000 1.069 83 R CA -0.358 55.558 56.100 -0.307 0.000 0.959 83 R CB 0.511 30.650 30.300 -0.268 0.000 0.987 83 R HN 0.716 nan 8.270 nan 0.000 0.446 84 L N 4.034 125.204 121.223 -0.088 0.000 2.410 84 L HA 0.325 4.664 4.340 -0.002 0.000 0.270 84 L C -1.323 175.559 176.870 0.019 0.000 0.983 84 L CA -0.557 54.296 54.840 0.022 0.000 0.822 84 L CB 1.981 44.082 42.059 0.070 0.000 1.285 84 L HN 0.590 nan 8.230 nan 0.000 0.409 85 D N 3.644 124.077 120.400 0.055 0.000 2.339 85 D HA 0.212 4.851 4.640 -0.002 0.000 0.241 85 D C 0.985 177.350 176.300 0.109 0.000 1.183 85 D CA 0.032 54.077 54.000 0.074 0.000 0.859 85 D CB 0.835 41.689 40.800 0.090 0.000 1.067 85 D HN 0.616 nan 8.370 nan 0.000 0.484 86 L N 3.069 124.362 121.223 0.116 0.000 2.362 86 L HA -0.077 4.261 4.340 -0.002 0.000 0.219 86 L C 0.701 177.666 176.870 0.158 0.000 1.134 86 L CA 0.419 55.347 54.840 0.146 0.000 0.807 86 L CB -0.507 41.633 42.059 0.135 0.000 0.927 86 L HN 0.536 nan 8.230 nan 0.000 0.447 87 Y N 2.553 122.877 120.300 0.041 0.000 2.436 87 Y HA 0.184 4.733 4.550 -0.002 0.000 0.336 87 Y C 0.097 176.019 175.900 0.037 0.000 1.049 87 Y CA -0.764 57.356 58.100 0.033 0.000 1.294 87 Y CB 0.202 38.672 38.460 0.017 0.000 1.179 87 Y HN -0.084 nan 8.280 nan 0.000 0.520 88 K N 5.103 125.190 120.400 -0.523 0.000 2.206 88 K HA 0.289 4.608 4.320 -0.002 0.000 0.264 88 K C -1.018 175.199 176.600 -0.640 0.000 0.967 88 K CA -1.001 55.026 56.287 -0.432 0.000 0.844 88 K CB 1.606 34.003 32.500 -0.172 0.000 1.099 88 K HN 0.452 nan 8.250 nan 0.000 0.441 89 Q N 3.141 122.684 119.800 -0.428 0.000 2.644 89 Q HA 0.194 4.533 4.340 -0.002 0.000 0.245 89 Q C -1.536 174.381 176.000 -0.139 0.000 1.064 89 Q CA -0.432 55.199 55.803 -0.287 0.000 0.860 89 Q CB 0.793 29.424 28.738 -0.178 0.000 1.145 89 Q HN 0.700 nan 8.270 nan 0.000 0.515 90 c N 2.276 120.810 118.600 -0.109 0.000 2.330 90 c HA 0.623 5.192 4.570 -0.002 0.000 0.344 90 c C 1.695 175.726 174.090 -0.097 0.000 1.273 90 c CA 0.360 56.623 56.329 -0.110 0.000 1.879 90 c CB 0.374 42.800 42.510 -0.141 0.000 2.376 90 c HN 0.991 nan 8.230 nan 0.000 0.534 91 S N 3.946 119.598 115.700 -0.081 0.000 2.388 91 S HA -0.033 4.436 4.470 -0.002 0.000 0.223 91 S C 1.262 175.731 174.600 -0.218 0.000 1.034 91 S CA 0.767 58.883 58.200 -0.140 0.000 0.963 91 S CB -0.545 62.531 63.200 -0.206 0.000 0.827 91 S HN 0.751 nan 8.310 nan 0.000 0.481 92 F N 1.867 121.535 119.950 -0.471 0.000 2.408 92 F HA 0.190 4.716 4.527 -0.002 0.000 0.300 92 F C 0.939 176.586 175.800 -0.255 0.000 1.090 92 F CA 0.056 57.737 58.000 -0.532 0.000 1.427 92 F CB -0.724 37.648 39.000 -1.047 0.000 1.070 92 F HN 0.573 nan 8.300 nan 0.000 0.549 93 W N -3.280 118.111 121.300 0.152 0.000 2.895 93 W HA 0.258 4.917 4.660 -0.002 0.000 0.415 93 W C -1.819 174.725 176.519 0.042 0.000 0.951 93 W CA -1.819 55.572 57.345 0.077 0.000 1.060 93 W CB -0.195 29.311 29.460 0.077 0.000 1.492 93 W HN -0.387 nan 8.180 nan 0.000 0.569 94 D N 0.764 121.413 120.400 0.415 0.000 2.295 94 D HA 0.481 5.120 4.640 -0.002 0.000 0.248 94 D C 0.248 176.710 176.300 0.270 0.000 1.154 94 D CA 0.484 54.629 54.000 0.241 0.000 0.857 94 D CB 1.852 42.735 40.800 0.139 0.000 1.117 94 D HN 0.704 nan 8.370 nan 0.000 0.468 95 A N 4.373 127.312 122.820 0.198 0.000 2.469 95 A HA -0.002 4.317 4.320 -0.002 0.000 0.245 95 A C 1.620 179.229 177.584 0.042 0.000 1.221 95 A CA -0.306 51.819 52.037 0.146 0.000 0.946 95 A CB 0.050 19.146 19.000 0.161 0.000 1.049 95 A HN 0.606 nan 8.150 nan 0.000 0.529 96 N N 0.713 119.430 118.700 0.029 0.000 2.092 96 N HA -0.111 4.628 4.740 -0.002 0.000 0.189 96 N C 0.398 175.936 175.510 0.047 0.000 1.040 96 N CA 1.790 54.857 53.050 0.028 0.000 0.845 96 N CB 0.136 38.661 38.487 0.064 0.000 1.017 96 N HN 0.386 nan 8.380 nan 0.000 0.426 97 D N -1.060 119.369 120.400 0.049 0.000 2.489 97 D HA 0.129 4.768 4.640 -0.002 0.000 0.231 97 D C 0.305 176.619 176.300 0.023 0.000 1.114 97 D CA -0.058 53.964 54.000 0.037 0.000 0.842 97 D CB 0.405 41.230 40.800 0.042 0.000 1.133 97 D HN 0.182 nan 8.370 nan 0.000 0.506 98 G N 2.000 110.818 108.800 0.029 0.000 2.307 98 G HA2 0.322 4.281 3.960 -0.002 0.000 0.271 98 G HA3 0.322 4.281 3.960 -0.002 0.000 0.271 98 G C 0.368 175.253 174.900 -0.025 0.000 1.191 98 G CA -0.015 45.090 45.100 0.010 0.000 1.024 98 G HN 0.046 nan 8.290 nan 0.000 0.441 99 L N 1.379 122.580 121.223 -0.038 0.000 2.456 99 L HA 0.279 4.618 4.340 -0.002 0.000 0.257 99 L C 0.562 177.375 176.870 -0.096 0.000 1.162 99 L CA -0.797 54.008 54.840 -0.058 0.000 0.808 99 L CB 1.484 43.516 42.059 -0.045 0.000 1.136 99 L HN 0.426 nan 8.230 nan 0.000 0.466 100 c N 3.395 121.930 118.600 -0.107 0.000 2.203 100 c HA 0.473 5.042 4.570 -0.002 0.000 0.325 100 c C 0.384 174.410 174.090 -0.107 0.000 1.156 100 c CA -0.725 55.521 56.329 -0.139 0.000 1.597 100 c CB -1.437 40.989 42.510 -0.139 0.000 2.148 100 c HN 0.494 nan 8.230 nan 0.000 0.472 101 L N 5.570 126.733 121.223 -0.099 0.000 2.469 101 L HA 0.441 4.780 4.340 -0.002 0.000 0.253 101 L C 1.086 177.915 176.870 -0.067 0.000 1.143 101 L CA -0.504 54.294 54.840 -0.072 0.000 0.804 101 L CB 0.225 42.251 42.059 -0.055 0.000 1.214 101 L HN 0.647 nan 8.230 nan 0.000 0.476 102 N N 1.172 119.845 118.700 -0.045 0.000 2.678 102 N HA -0.237 4.502 4.740 -0.002 0.000 0.249 102 N C -0.237 175.253 175.510 -0.033 0.000 1.119 102 N CA 1.085 54.116 53.050 -0.031 0.000 0.718 102 N CB -0.838 37.632 38.487 -0.028 0.000 1.060 102 N HN 0.637 nan 8.380 nan 0.000 0.552 103 R N -2.887 117.583 120.500 -0.050 0.000 3.422 103 R HA -0.256 4.083 4.340 -0.002 0.000 0.267 103 R C 1.038 177.298 176.300 -0.066 0.000 1.074 103 R CA 0.778 56.843 56.100 -0.058 0.000 0.718 103 R CB -2.041 28.253 30.300 -0.011 0.000 1.157 103 R HN 0.469 nan 8.270 nan 0.000 0.440 104 A N -1.026 121.740 122.820 -0.092 0.000 2.206 104 A HA 0.011 4.329 4.320 -0.002 0.000 0.211 104 A C 1.426 178.921 177.584 -0.147 0.000 1.158 104 A CA 0.981 52.950 52.037 -0.113 0.000 0.761 104 A CB 0.251 19.165 19.000 -0.145 0.000 0.801 104 A HN 0.567 nan 8.150 nan 0.000 0.473 105 c N 0.401 118.916 118.600 -0.141 0.000 3.115 105 c HA 0.401 4.970 4.570 -0.002 0.000 0.277 105 c C 0.939 174.919 174.090 -0.184 0.000 1.460 105 c CA -0.055 56.175 56.329 -0.166 0.000 1.789 105 c CB -1.569 40.935 42.510 -0.010 0.000 2.674 105 c HN 0.580 nan 8.230 nan 0.000 0.582 106 S N -0.510 115.102 115.700 -0.147 0.000 2.566 106 S HA 0.718 5.187 4.470 -0.002 0.000 0.298 106 S C -0.731 173.893 174.600 0.040 0.000 1.083 106 S CA -0.476 57.653 58.200 -0.118 0.000 0.978 106 S CB 1.657 64.710 63.200 -0.245 0.000 1.073 106 S HN 0.100 nan 8.310 nan 0.000 0.491 107 V N 1.614 121.644 119.914 0.192 0.000 2.785 107 V HA 0.346 4.465 4.120 -0.002 0.000 0.300 107 V C -0.150 176.199 176.094 0.425 0.000 1.062 107 V CA -0.314 62.158 62.300 0.286 0.000 1.029 107 V CB 1.072 33.112 31.823 0.361 0.000 1.024 107 V HN 1.042 nan 8.190 nan 0.000 0.477 114 D N 0.656 121.171 120.400 0.192 0.000 2.218 114 D HA -0.114 4.525 4.640 -0.002 0.000 0.204 114 D C 1.919 178.260 176.300 0.068 0.000 0.976 114 D CA 2.229 56.296 54.000 0.112 0.000 0.853 114 D CB -0.262 40.585 40.800 0.078 0.000 0.939 114 D HN 0.300 nan 8.370 nan 0.000 0.481 115 T N -1.913 112.672 114.554 0.052 0.000 3.122 115 T HA 0.256 4.604 4.350 -0.002 0.000 0.250 115 T C 0.814 175.533 174.700 0.032 0.000 1.067 115 T CA -0.262 61.854 62.100 0.026 0.000 0.966 115 T CB 0.011 68.884 68.868 0.008 0.000 1.002 115 T HN -0.069 nan 8.240 nan 0.000 0.542 116 L N 2.318 123.582 121.223 0.068 0.000 2.334 116 L HA 0.557 4.896 4.340 -0.002 0.000 0.272 116 L C -2.091 174.761 176.870 -0.030 0.000 1.020 116 L CA -2.921 51.974 54.840 0.093 0.000 0.812 116 L CB 1.387 43.586 42.059 0.232 0.000 1.264 116 L HN -0.047 nan 8.230 nan 0.000 0.439 117 P HA -0.052 nan 4.420 nan 0.000 0.268 117 P C 0.099 177.102 177.300 -0.495 0.000 1.208 117 P CA -0.135 62.599 63.100 -0.611 0.000 0.777 117 P CB 0.495 31.325 31.700 -1.450 0.000 0.875 118 E N 1.801 121.778 120.200 -0.372 0.000 2.265 118 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 118 E C 0.890 177.441 176.600 -0.083 0.000 0.996 118 E CA 1.192 57.503 56.400 -0.148 0.000 0.832 118 E CB -0.873 28.791 29.700 -0.060 0.000 0.756 118 E HN 0.622 nan 8.360 nan 0.000 0.491 119 Y N -2.543 117.716 120.300 -0.070 0.000 2.490 119 Y HA 0.219 4.768 4.550 -0.002 0.000 0.281 119 Y C 0.559 176.567 175.900 0.179 0.000 1.174 119 Y CA -0.945 57.142 58.100 -0.023 0.000 1.295 119 Y CB -0.236 38.150 38.460 -0.123 0.000 1.062 119 Y HN -0.003 nan 8.280 nan 0.000 0.522 120 W N 1.221 122.546 121.300 0.041 0.000 2.653 120 W HA 0.347 5.006 4.660 -0.002 0.000 0.391 120 W C -0.215 176.406 176.519 0.171 0.000 0.962 120 W CA -1.176 56.254 57.345 0.141 0.000 1.900 120 W CB -0.004 29.509 29.460 0.089 0.000 1.176 120 W HN -0.035 nan 8.180 nan 0.000 0.582 121 Q N 0.502 120.445 119.800 0.239 0.000 2.340 121 Q HA 0.112 4.451 4.340 -0.002 0.000 0.249 121 Q C -1.244 174.641 176.000 -0.192 0.000 0.957 121 Q CA -1.522 54.280 55.803 -0.001 0.000 0.882 121 Q CB 0.723 29.440 28.738 -0.034 0.000 1.235 121 Q HN -0.100 nan 8.270 nan 0.000 0.439 122 P HA -0.234 nan 4.420 nan 0.000 0.217 122 P C 0.493 177.654 177.300 -0.231 0.000 1.158 122 P CA 1.618 64.422 63.100 -0.493 0.000 0.887 122 P CB 0.360 31.667 31.700 -0.655 0.000 0.792 123 E N -1.268 118.818 120.200 -0.189 0.000 2.209 123 E HA -0.159 4.190 4.350 -0.002 0.000 0.196 123 E C 1.818 178.380 176.600 -0.064 0.000 0.993 123 E CA 0.989 57.320 56.400 -0.116 0.000 0.819 123 E CB -0.636 29.008 29.700 -0.094 0.000 0.745 123 E HN 0.266 nan 8.360 nan 0.000 0.477 124 I N -0.076 120.486 120.570 -0.015 0.000 2.494 124 I HA -0.073 4.096 4.170 -0.002 0.000 0.250 124 I C 2.105 178.279 176.117 0.095 0.000 1.112 124 I CA 0.748 62.085 61.300 0.063 0.000 1.438 124 I CB -0.963 37.122 38.000 0.143 0.000 1.111 124 I HN 0.134 nan 8.210 nan 0.000 0.431 125 L N 0.693 121.979 121.223 0.104 0.000 2.127 125 L HA -0.114 4.224 4.340 -0.002 0.000 0.211 125 L C 2.201 179.105 176.870 0.057 0.000 1.089 125 L CA 1.519 56.455 54.840 0.159 0.000 0.757 125 L CB -0.920 41.221 42.059 0.138 0.000 0.899 125 L HN 0.316 nan 8.230 nan 0.000 0.434 126 G N -0.797 107.977 108.800 -0.043 0.000 3.042 126 G HA2 0.008 3.967 3.960 -0.002 0.000 0.212 126 G HA3 0.008 3.967 3.960 -0.002 0.000 0.212 126 G C 0.643 175.434 174.900 -0.181 0.000 1.166 126 G CA 0.258 45.294 45.100 -0.107 0.000 0.767 126 G HN 0.389 nan 8.290 nan 0.000 0.546 127 S N -0.243 115.389 115.700 -0.113 0.000 2.601 127 S HA 0.603 5.072 4.470 -0.002 0.000 0.271 127 S C -0.088 174.485 174.600 -0.045 0.000 1.305 127 S CA -0.784 57.328 58.200 -0.147 0.000 1.022 127 S CB 0.979 64.158 63.200 -0.034 0.000 0.940 127 S HN 0.075 nan 8.310 nan 0.000 0.525 128 F N 1.445 121.416 119.950 0.035 0.000 2.403 128 F HA 0.257 4.782 4.527 -0.002 0.000 0.320 128 F C 1.523 177.350 175.800 0.045 0.000 1.176 128 F CA -0.741 57.284 58.000 0.041 0.000 1.206 128 F CB 0.590 39.611 39.000 0.035 0.000 1.235 128 F HN 0.598 nan 8.300 nan 0.000 0.565 129 N N 2.073 120.937 118.700 0.273 0.000 2.678 129 N HA 0.003 4.742 4.740 -0.002 0.000 0.231 129 N C 0.295 175.874 175.510 0.116 0.000 1.038 129 N CA -0.079 53.063 53.050 0.153 0.000 0.932 129 N CB 0.250 38.805 38.487 0.114 0.000 1.176 129 N HN 0.612 nan 8.380 nan 0.000 0.511 130 N N 2.626 121.394 118.700 0.113 0.000 2.348 130 N HA -0.194 4.545 4.740 -0.002 0.000 0.185 130 N C 1.115 176.653 175.510 0.047 0.000 1.019 130 N CA 1.167 54.262 53.050 0.074 0.000 0.880 130 N CB 0.005 38.538 38.487 0.078 0.000 0.965 130 N HN 0.531 nan 8.380 nan 0.000 0.437 131 D N -1.167 119.264 120.400 0.051 0.000 2.218 131 D HA -0.121 4.517 4.640 -0.002 0.000 0.204 131 D C 1.148 177.472 176.300 0.041 0.000 0.976 131 D CA 1.715 55.740 54.000 0.041 0.000 0.853 131 D CB 0.050 40.876 40.800 0.043 0.000 0.939 131 D HN 0.548 nan 8.370 nan 0.000 0.481 132 T N -2.391 112.192 114.554 0.048 0.000 3.037 132 T HA 0.180 4.529 4.350 -0.002 0.000 0.252 132 T C 1.397 176.145 174.700 0.080 0.000 1.073 132 T CA -0.304 61.836 62.100 0.066 0.000 1.091 132 T CB 0.059 68.965 68.868 0.064 0.000 0.935 132 T HN -0.045 nan 8.240 nan 0.000 0.488 133 M N 2.201 121.819 119.600 0.031 0.000 2.252 133 M HA 0.267 4.746 4.480 -0.002 0.000 0.329 133 M C -0.078 176.210 176.300 -0.021 0.000 1.101 133 M CA 0.261 55.559 55.300 -0.003 0.000 1.117 133 M CB 0.356 32.920 32.600 -0.058 0.000 1.563 133 M HN -0.041 nan 8.290 nan 0.000 0.445 134 K N 1.846 122.206 120.400 -0.066 0.000 2.395 134 K HA 0.343 4.662 4.320 -0.002 0.000 0.247 134 K C -0.781 175.740 176.600 -0.131 0.000 0.973 134 K CA -0.759 55.455 56.287 -0.122 0.000 0.828 134 K CB 1.358 33.719 32.500 -0.232 0.000 1.272 134 K HN 0.703 nan 8.250 nan 0.000 0.439 135 E N 0.189 120.315 120.200 -0.123 0.000 2.398 135 E HA 0.401 4.750 4.350 -0.002 0.000 0.263 135 E C -0.741 175.771 176.600 -0.147 0.000 1.046 135 E CA -0.636 55.695 56.400 -0.115 0.000 0.908 135 E CB 0.724 30.367 29.700 -0.096 0.000 0.963 135 E HN 0.452 nan 8.360 nan 0.000 0.431 136 A N 3.751 126.489 122.820 -0.136 0.000 2.293 136 A HA 0.313 4.632 4.320 -0.002 0.000 0.312 136 A C -0.951 176.545 177.584 -0.147 0.000 1.309 136 A CA -0.941 50.999 52.037 -0.162 0.000 0.839 136 A CB 0.451 19.354 19.000 -0.161 0.000 1.155 136 A HN 0.735 nan 8.150 nan 0.000 0.501 137 D N 0.908 121.213 120.400 -0.160 0.000 2.437 137 D HA 0.244 4.883 4.640 -0.002 0.000 0.259 137 D C -0.031 176.173 176.300 -0.160 0.000 1.118 137 D CA -0.731 53.185 54.000 -0.140 0.000 1.017 137 D CB 0.508 41.231 40.800 -0.129 0.000 1.120 137 D HN 0.278 nan 8.370 nan 0.000 0.541 138 D N -0.931 119.391 120.400 -0.130 0.000 2.378 138 D HA -0.097 4.542 4.640 -0.002 0.000 0.222 138 D C 1.114 177.317 176.300 -0.162 0.000 0.980 138 D CA 0.867 54.791 54.000 -0.127 0.000 0.907 138 D CB -0.057 40.699 40.800 -0.074 0.000 0.899 138 D HN 0.447 nan 8.370 nan 0.000 0.527 139 S N -0.144 115.441 115.700 -0.191 0.000 2.556 139 S HA -0.034 4.435 4.470 -0.002 0.000 0.216 139 S C 0.478 174.897 174.600 -0.302 0.000 0.970 139 S CA -0.581 57.469 58.200 -0.251 0.000 0.912 139 S CB 0.222 63.300 63.200 -0.204 0.000 0.790 139 S HN -0.046 nan 8.310 nan 0.000 0.504 140 D N 2.448 122.672 120.400 -0.294 0.000 2.472 140 D HA 0.051 4.690 4.640 -0.002 0.000 0.248 140 D C 0.454 176.524 176.300 -0.383 0.000 1.174 140 D CA 0.154 53.958 54.000 -0.326 0.000 0.883 140 D CB 0.487 41.093 40.800 -0.324 0.000 1.149 140 D HN -0.039 nan 8.370 nan 0.000 0.488 141 D N 3.295 123.474 120.400 -0.369 0.000 2.265 141 D HA -0.153 4.486 4.640 -0.002 0.000 0.208 141 D C 1.350 177.412 176.300 -0.397 0.000 0.977 141 D CA 0.770 54.544 54.000 -0.377 0.000 0.871 141 D CB 0.112 40.702 40.800 -0.351 0.000 0.925 141 D HN 0.673 nan 8.370 nan 0.000 0.485 142 E N -0.379 119.569 120.200 -0.419 0.000 2.209 142 E HA -0.149 4.200 4.350 -0.002 0.000 0.196 142 E C 1.742 178.035 176.600 -0.513 0.000 0.993 142 E CA 0.643 56.811 56.400 -0.388 0.000 0.819 142 E CB -0.013 29.492 29.700 -0.324 0.000 0.745 142 E HN 0.328 nan 8.360 nan 0.000 0.477 143 c N 1.001 119.167 118.600 -0.723 0.000 2.500 143 c HA 0.071 4.640 4.570 -0.002 0.000 0.273 143 c C 1.070 174.853 174.090 -0.511 0.000 1.428 143 c CA -0.265 55.464 56.329 -0.999 0.000 1.766 143 c CB -0.696 41.262 42.510 -0.919 0.000 1.817 143 c HN 0.194 nan 8.230 nan 0.000 0.543 144 K N 0.468 120.655 120.400 -0.355 0.000 2.154 144 K HA 0.369 4.688 4.320 -0.002 0.000 0.264 144 K C -0.444 176.086 176.600 -0.117 0.000 1.008 144 K CA -0.167 55.988 56.287 -0.220 0.000 0.937 144 K CB 0.527 32.920 32.500 -0.178 0.000 1.002 144 K HN 0.241 nan 8.250 nan 0.000 0.469 145 F N 1.757 121.742 119.950 0.058 0.000 2.450 145 F HA -0.027 4.499 4.527 -0.001 0.000 0.339 145 F C 1.867 177.684 175.800 0.028 0.000 1.146 145 F CA -0.585 57.442 58.000 0.045 0.000 1.267 145 F CB 0.389 39.419 39.000 0.049 0.000 1.178 145 F HN 0.375 nan 8.300 nan 0.000 0.585 146 L N 0.934 122.300 121.223 0.238 0.000 2.127 146 L HA -0.219 4.120 4.340 -0.002 0.000 0.211 146 L C 1.721 178.677 176.870 0.144 0.000 1.089 146 L CA 1.011 55.942 54.840 0.152 0.000 0.757 146 L CB -0.477 41.675 42.059 0.155 0.000 0.899 146 L HN 0.649 nan 8.230 nan 0.000 0.434 147 D N -0.075 120.421 120.400 0.161 0.000 2.218 147 D HA -0.183 4.456 4.640 -0.002 0.000 0.204 147 D C 2.229 178.614 176.300 0.142 0.000 0.976 147 D CA 1.105 55.184 54.000 0.131 0.000 0.853 147 D CB -0.013 40.851 40.800 0.107 0.000 0.939 147 D HN 0.493 nan 8.370 nan 0.000 0.481 148 Q N -0.248 119.660 119.800 0.179 0.000 2.331 148 Q HA 0.088 4.427 4.340 -0.002 0.000 0.203 148 Q C 2.427 178.456 176.000 0.048 0.000 0.944 148 Q CA 0.045 55.937 55.803 0.148 0.000 0.892 148 Q CB 0.240 29.111 28.738 0.221 0.000 0.983 148 Q HN 0.288 nan 8.270 nan 0.000 0.482 149 L N 0.762 121.995 121.223 0.018 0.000 1.997 149 L HA -0.211 4.128 4.340 -0.002 0.000 0.216 149 L C 1.459 178.282 176.870 -0.079 0.000 1.074 149 L CA 0.928 55.746 54.840 -0.037 0.000 0.763 149 L CB -0.778 41.275 42.059 -0.010 0.000 0.890 149 L HN 0.162 nan 8.230 nan 0.000 0.434 165 Y N 1.532 121.745 120.300 -0.144 0.000 2.069 165 Y HA -0.154 4.395 4.550 -0.002 0.000 0.278 165 Y C 2.688 178.452 175.900 -0.226 0.000 1.175 165 Y CA 1.803 59.772 58.100 -0.217 0.000 1.134 165 Y CB -1.026 37.273 38.460 -0.267 0.000 0.965 165 Y HN 0.462 nan 8.280 nan 0.000 0.498 166 c N -0.530 118.040 118.600 -0.051 0.000 2.435 166 c HA -0.158 4.411 4.570 -0.002 0.000 0.279 166 c C 2.616 176.732 174.090 0.045 0.000 1.321 166 c CA 0.992 57.255 56.329 -0.109 0.000 1.752 166 c CB -0.835 41.578 42.510 -0.161 0.000 1.959 166 c HN 0.600 nan 8.230 nan 0.000 0.500 167 D N 0.632 121.035 120.400 0.004 0.000 2.162 167 D HA -0.079 4.560 4.640 -0.002 0.000 0.203 167 D C 2.089 178.389 176.300 -0.001 0.000 0.967 167 D CA 1.051 55.053 54.000 0.003 0.000 0.840 167 D CB 0.134 40.923 40.800 -0.018 0.000 0.972 167 D HN 0.278 nan 8.370 nan 0.000 0.482 168 V N 1.562 121.458 119.914 -0.032 0.000 2.295 168 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 168 V C 1.729 177.826 176.094 0.005 0.000 1.049 168 V CA 1.270 63.545 62.300 -0.042 0.000 1.024 168 V CB -0.506 31.244 31.823 -0.121 0.000 0.648 168 V HN 0.217 nan 8.190 nan 0.000 0.447 169 N N 0.199 118.926 118.700 0.044 0.000 2.413 169 N HA -0.020 4.718 4.740 -0.002 0.000 0.207 169 N C 0.045 175.575 175.510 0.033 0.000 1.206 169 N CA 0.400 53.524 53.050 0.122 0.000 0.832 169 N CB -0.127 38.526 38.487 0.277 0.000 1.037 169 N HN 0.478 nan 8.380 nan 0.000 0.467 170 D N -0.432 119.969 120.400 0.002 0.000 3.012 170 D HA -0.206 4.433 4.640 -0.002 0.000 0.222 170 D C -0.668 175.519 176.300 -0.189 0.000 1.167 170 D CA 0.639 54.581 54.000 -0.097 0.000 0.854 170 D CB -1.612 39.103 40.800 -0.142 0.000 1.107 170 D HN 0.280 nan 8.370 nan 0.000 0.421 171 F N 1.506 121.363 119.950 -0.156 0.000 2.652 171 F HA 0.137 4.663 4.527 -0.002 0.000 0.352 171 F C 1.138 176.855 175.800 -0.139 0.000 1.259 171 F CA -0.238 57.642 58.000 -0.200 0.000 1.249 171 F CB -0.007 38.831 39.000 -0.269 0.000 1.628 171 F HN -0.191 nan 8.300 nan 0.000 0.654 172 N N 2.231 120.922 118.700 -0.015 0.000 3.301 172 N HA 0.163 4.902 4.740 -0.002 0.000 0.289 172 N C 0.395 175.906 175.510 0.002 0.000 1.343 172 N CA -0.089 52.956 53.050 -0.008 0.000 1.136 172 N CB 1.211 39.686 38.487 -0.020 0.000 1.402 172 N HN 0.497 nan 8.380 nan 0.000 0.516 173 G N 0.198 109.005 108.800 0.011 0.000 2.332 173 G HA2 0.164 4.123 3.960 -0.002 0.000 0.310 173 G HA3 0.164 4.123 3.960 -0.002 0.000 0.310 173 G C 0.816 175.718 174.900 0.002 0.000 1.123 173 G CA -0.473 44.647 45.100 0.034 0.000 0.873 173 G HN 0.188 nan 8.290 nan 0.000 0.460 174 K N 1.290 121.682 120.400 -0.012 0.000 2.217 174 K HA -0.002 4.317 4.320 -0.002 0.000 0.202 174 K C 0.227 176.793 176.600 -0.056 0.000 1.051 174 K CA 0.741 56.959 56.287 -0.115 0.000 0.952 174 K CB 0.188 32.465 32.500 -0.371 0.000 0.736 174 K HN 0.392 nan 8.250 nan 0.000 0.453 175 N N 0.498 119.208 118.700 0.018 0.000 2.687 175 N HA 0.167 4.906 4.740 -0.002 0.000 0.275 175 N C -1.437 174.089 175.510 0.026 0.000 1.789 175 N CA -0.098 52.967 53.050 0.024 0.000 0.806 175 N CB 1.599 40.123 38.487 0.062 0.000 1.256 175 N HN 0.027 nan 8.380 nan 0.000 0.500 176 A N 0.707 123.523 122.820 -0.006 0.000 2.388 176 A HA 0.651 4.970 4.320 -0.002 0.000 0.257 176 A C 0.613 178.163 177.584 -0.057 0.000 1.095 176 A CA -0.269 51.751 52.037 -0.028 0.000 0.791 176 A CB 0.499 19.469 19.000 -0.049 0.000 1.029 176 A HN 0.229 nan 8.150 nan 0.000 0.489 177 V N 0.071 119.942 119.914 -0.072 0.000 3.181 177 V HA 0.729 4.848 4.120 -0.002 0.000 0.308 177 V C -0.767 175.256 176.094 -0.117 0.000 1.214 177 V CA -1.029 61.214 62.300 -0.096 0.000 1.053 177 V CB 1.669 33.440 31.823 -0.087 0.000 1.069 177 V HN 0.709 nan 8.190 nan 0.000 0.441 178 L N 2.470 123.619 121.223 -0.124 0.000 2.280 178 L HA 0.600 4.939 4.340 -0.002 0.000 0.287 178 L C -0.570 176.290 176.870 -0.017 0.000 1.023 178 L CA -0.374 54.408 54.840 -0.096 0.000 0.819 178 L CB 1.493 43.440 42.059 -0.187 0.000 1.212 178 L HN 0.537 nan 8.230 nan 0.000 0.420 179 I N 2.354 122.923 120.570 -0.002 0.000 2.385 179 I HA 0.161 4.330 4.170 -0.002 0.000 0.294 179 I C 0.117 176.278 176.117 0.074 0.000 0.988 179 I CA -0.450 60.819 61.300 -0.051 0.000 1.265 179 I CB 1.670 39.514 38.000 -0.260 0.000 1.388 179 I HN 0.523 nan 8.210 nan 0.000 0.480 180 D N 6.612 127.034 120.400 0.036 0.000 2.352 180 D HA 0.134 4.773 4.640 -0.002 0.000 0.245 180 D C 0.890 177.139 176.300 -0.084 0.000 1.224 180 D CA 0.005 53.933 54.000 -0.120 0.000 0.879 180 D CB 1.011 41.777 40.800 -0.056 0.000 1.057 180 D HN 0.440 nan 8.370 nan 0.000 0.491 181 L N 2.719 123.883 121.223 -0.098 0.000 2.362 181 L HA -0.104 4.235 4.340 -0.002 0.000 0.219 181 L C 2.105 179.052 176.870 0.128 0.000 1.134 181 L CA 0.695 55.567 54.840 0.053 0.000 0.807 181 L CB -0.257 41.829 42.059 0.045 0.000 0.927 181 L HN 0.358 nan 8.230 nan 0.000 0.447 182 T N -0.140 114.419 114.554 0.009 0.000 2.942 182 T HA -0.016 4.333 4.350 -0.002 0.000 0.265 182 T C 1.847 176.562 174.700 0.025 0.000 1.062 182 T CA 1.169 63.279 62.100 0.017 0.000 1.139 182 T CB 0.037 68.886 68.868 -0.032 0.000 0.883 182 T HN 0.423 nan 8.240 nan 0.000 0.468 183 A N 1.304 124.137 122.820 0.021 0.000 2.238 183 A HA 0.187 4.506 4.320 -0.002 0.000 0.210 183 A C 1.001 178.628 177.584 0.072 0.000 1.179 183 A CA 0.145 52.203 52.037 0.034 0.000 0.827 183 A CB 0.139 19.157 19.000 0.030 0.000 0.856 183 A HN 0.328 nan 8.150 nan 0.000 0.488 184 N N 1.218 119.994 118.700 0.126 0.000 2.723 184 N HA 0.208 4.946 4.740 -0.002 0.000 0.290 184 N C -3.172 172.557 175.510 0.365 0.000 1.882 184 N CA -0.815 52.368 53.050 0.222 0.000 0.851 184 N CB 1.431 40.068 38.487 0.251 0.000 1.234 184 N HN 0.298 nan 8.380 nan 0.000 0.491 185 P HA 0.064 nan 4.420 nan 0.000 0.274 185 P C -0.223 176.997 177.300 -0.134 0.000 1.237 185 P CA -0.090 63.031 63.100 0.034 0.000 0.793 185 P CB 1.510 33.159 31.700 -0.084 0.000 0.977 186 E N 1.949 121.761 120.200 -0.646 0.000 2.290 186 E HA 0.155 4.504 4.350 -0.002 0.000 0.277 186 E C 0.166 176.649 176.600 -0.194 0.000 1.035 186 E CA -0.347 55.682 56.400 -0.619 0.000 0.873 186 E CB 0.374 29.392 29.700 -1.136 0.000 1.029 186 E HN 0.413 nan 8.360 nan 0.000 0.419 187 R N 2.833 123.307 120.500 -0.043 0.000 2.829 187 R HA 0.286 4.625 4.340 -0.002 0.000 0.267 187 R C -1.090 175.367 176.300 0.260 0.000 1.051 187 R CA -0.941 55.212 56.100 0.089 0.000 0.927 187 R CB 0.250 30.467 30.300 -0.138 0.000 1.292 187 R HN 0.349 nan 8.270 nan 0.000 0.445 188 F N 1.905 122.039 119.950 0.308 0.000 2.538 188 F HA 0.202 4.728 4.527 -0.002 0.000 0.371 188 F C 0.819 176.829 175.800 0.350 0.000 1.087 188 F CA 1.045 59.258 58.000 0.355 0.000 1.250 188 F CB 1.262 40.485 39.000 0.372 0.000 1.110 188 F HN 0.712 nan 8.300 nan 0.000 0.570 189 T N 1.082 115.370 114.554 -0.443 0.000 2.986 189 T HA 0.341 4.690 4.350 -0.002 0.000 0.264 189 T C 1.270 175.593 174.700 -0.630 0.000 0.964 189 T CA 0.327 62.210 62.100 -0.362 0.000 0.895 189 T CB -0.056 68.739 68.868 -0.121 0.000 1.163 189 T HN 1.451 nan 8.240 nan 0.000 0.517 190 G N 0.974 109.124 108.800 -1.084 0.000 2.176 190 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.253 190 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.253 190 G C -0.095 174.728 174.900 -0.128 0.000 0.979 190 G CA 0.088 44.882 45.100 -0.511 0.000 0.641 190 G HN 0.795 nan 8.290 nan 0.000 0.530 191 Y N 1.775 121.954 120.300 -0.202 0.000 2.578 191 Y HA 0.436 4.984 4.550 -0.002 0.000 0.339 191 Y C 1.084 177.002 175.900 0.031 0.000 1.231 191 Y CA 1.726 59.769 58.100 -0.094 0.000 1.461 191 Y CB 0.789 39.204 38.460 -0.075 0.000 1.323 191 Y HN 0.961 nan 8.280 nan 0.000 0.590 192 G N 1.447 109.860 108.800 -0.645 0.000 2.591 192 G HA2 0.458 4.417 3.960 -0.002 0.000 0.104 192 G HA3 0.458 4.417 3.960 -0.002 0.000 0.104 192 G C 0.062 174.756 174.900 -0.344 0.000 1.097 192 G CA 0.136 44.996 45.100 -0.399 0.000 1.076 192 G HN 1.683 nan 8.290 nan 0.000 0.485 193 G N -0.194 108.536 108.800 -0.118 0.000 2.575 193 G HA2 -0.123 3.835 3.960 -0.002 0.000 0.267 193 G HA3 -0.123 3.835 3.960 -0.002 0.000 0.267 193 G C 0.997 175.851 174.900 -0.076 0.000 1.264 193 G CA 0.969 46.023 45.100 -0.076 0.000 0.935 193 G HN 1.046 nan 8.290 nan 0.000 0.568 194 K N -0.067 120.295 120.400 -0.064 0.000 2.097 194 K HA -0.089 4.229 4.320 -0.002 0.000 0.206 194 K C 2.595 179.170 176.600 -0.042 0.000 1.049 194 K CA 2.016 58.282 56.287 -0.035 0.000 0.933 194 K CB -0.540 31.940 32.500 -0.032 0.000 0.717 194 K HN 0.654 nan 8.250 nan 0.000 0.442 195 Q N 0.189 119.918 119.800 -0.118 0.000 2.046 195 Q HA -0.101 4.237 4.340 -0.002 0.000 0.200 195 Q C 1.978 177.959 176.000 -0.032 0.000 0.975 195 Q CA 1.552 57.307 55.803 -0.081 0.000 0.836 195 Q CB -0.049 28.594 28.738 -0.157 0.000 0.896 195 Q HN 0.273 nan 8.270 nan 0.000 0.428 196 A N 0.376 123.053 122.820 -0.239 0.000 1.902 196 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 196 A C 2.246 179.838 177.584 0.014 0.000 1.181 196 A CA 1.663 53.564 52.037 -0.226 0.000 0.623 196 A CB -1.273 17.468 19.000 -0.431 0.000 0.818 196 A HN 0.599 nan 8.150 nan 0.000 0.443 197 G N -0.982 107.864 108.800 0.076 0.000 2.418 197 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 197 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 197 G C 1.614 176.614 174.900 0.167 0.000 1.158 197 G CA 0.991 46.199 45.100 0.179 0.000 0.771 197 G HN 0.639 nan 8.290 nan 0.000 0.545 198 Q N -0.325 119.543 119.800 0.113 0.000 2.079 198 Q HA 0.030 4.369 4.340 -0.002 0.000 0.200 198 Q C 2.631 178.649 176.000 0.030 0.000 0.974 198 Q CA 0.849 56.722 55.803 0.116 0.000 0.840 198 Q CB -0.153 28.700 28.738 0.192 0.000 0.898 198 Q HN 0.528 nan 8.270 nan 0.000 0.430 199 I N -0.826 119.719 120.570 -0.042 0.000 2.202 199 I HA -0.269 3.900 4.170 -0.002 0.000 0.242 199 I C 1.868 177.877 176.117 -0.180 0.000 1.091 199 I CA 1.340 62.506 61.300 -0.224 0.000 1.368 199 I CB -0.331 37.483 38.000 -0.310 0.000 1.058 199 I HN 0.336 nan 8.210 nan 0.000 0.410 200 W N 0.855 122.121 121.300 -0.057 0.000 2.355 200 W HA -0.199 4.460 4.660 -0.002 0.000 0.309 200 W C 2.953 179.532 176.519 0.100 0.000 1.206 200 W CA 0.878 58.175 57.345 -0.080 0.000 1.284 200 W CB -0.433 28.989 29.460 -0.064 0.000 1.145 200 W HN -0.036 nan 8.180 nan 0.000 0.502 201 S N -0.258 115.673 115.700 0.386 0.000 2.370 201 S HA -0.202 4.267 4.470 -0.002 0.000 0.226 201 S C 1.615 176.362 174.600 0.245 0.000 1.033 201 S CA 1.929 60.328 58.200 0.331 0.000 1.011 201 S CB -0.843 62.490 63.200 0.221 0.000 0.852 201 S HN 0.247 nan 8.310 nan 0.000 0.457 202 T N 2.384 117.013 114.554 0.124 0.000 2.788 202 T HA 0.041 4.389 4.350 -0.002 0.000 0.268 202 T C 1.709 176.460 174.700 0.085 0.000 1.044 202 T CA 0.967 63.107 62.100 0.068 0.000 1.139 202 T CB -0.341 68.467 68.868 -0.101 0.000 0.867 202 T HN 0.314 nan 8.240 nan 0.000 0.454 203 I N -0.336 120.267 120.570 0.055 0.000 2.163 203 I HA -0.158 4.011 4.170 -0.002 0.000 0.240 203 I C 2.077 178.303 176.117 0.183 0.000 1.081 203 I CA 1.551 62.880 61.300 0.047 0.000 1.353 203 I CB -0.389 37.561 38.000 -0.083 0.000 1.054 203 I HN 0.263 nan 8.210 nan 0.000 0.407 204 Y N 0.588 121.054 120.300 0.276 0.000 2.274 204 Y HA -0.235 4.314 4.550 -0.002 0.000 0.290 204 Y C 2.731 178.798 175.900 0.278 0.000 1.145 204 Y CA 0.802 59.094 58.100 0.321 0.000 1.203 204 Y CB -0.149 38.478 38.460 0.279 0.000 0.984 204 Y HN 0.208 nan 8.280 nan 0.000 0.533 205 Q N -0.318 119.685 119.800 0.338 0.000 2.230 205 Q HA -0.156 4.182 4.340 -0.002 0.000 0.202 205 Q C 0.942 177.022 176.000 0.133 0.000 0.963 205 Q CA 1.176 57.105 55.803 0.211 0.000 0.866 205 Q CB -0.300 28.535 28.738 0.163 0.000 0.931 205 Q HN 0.463 nan 8.270 nan 0.000 0.452 206 D N 0.883 121.353 120.400 0.116 0.000 2.323 206 D HA -0.077 4.562 4.640 -0.002 0.000 0.239 206 D C -0.015 176.171 176.300 -0.190 0.000 1.129 206 D CA -0.028 53.958 54.000 -0.024 0.000 0.865 206 D CB -0.324 40.460 40.800 -0.027 0.000 0.913 206 D HN -0.081 nan 8.370 nan 0.000 0.517 207 N N 0.548 119.228 118.700 -0.034 0.000 2.895 207 N HA 0.057 4.796 4.740 -0.002 0.000 0.277 207 N C -1.597 173.852 175.510 -0.102 0.000 1.185 207 N CA -0.173 52.818 53.050 -0.099 0.000 1.106 207 N CB -0.709 37.989 38.487 0.351 0.000 1.422 207 N HN 0.068 nan 8.380 nan 0.000 0.521 208 C N 2.501 121.566 119.300 -0.393 0.000 2.482 208 C HA 0.624 5.082 4.460 -0.002 0.000 0.317 208 C C -0.585 174.051 174.990 -0.590 0.000 1.197 208 C CA -0.992 57.862 59.018 -0.272 0.000 1.432 208 C CB -0.209 27.415 27.740 -0.194 0.000 2.062 208 C HN 0.405 nan 8.230 nan 0.000 0.471 209 F N 0.064 119.958 119.950 -0.094 0.000 2.599 209 F HA 0.469 4.995 4.527 -0.002 0.000 0.311 209 F C 0.708 176.482 175.800 -0.044 0.000 1.076 209 F CA -0.560 57.396 58.000 -0.075 0.000 0.937 209 F CB 1.310 40.261 39.000 -0.082 0.000 1.282 209 F HN 0.415 nan 8.300 nan 0.000 0.460 210 T N 4.387 119.024 114.554 0.138 0.000 2.778 210 T HA 0.184 4.533 4.350 -0.002 0.000 0.282 210 T C 0.347 175.091 174.700 0.074 0.000 0.983 210 T CA -0.011 62.134 62.100 0.075 0.000 1.193 210 T CB -0.737 68.168 68.868 0.061 0.000 0.938 210 T HN 0.444 nan 8.240 nan 0.000 0.523 211 I N 0.392 120.991 120.570 0.047 0.000 2.754 211 I HA 0.481 4.650 4.170 -0.002 0.000 0.285 211 I C 1.372 177.503 176.117 0.023 0.000 1.166 211 I CA -0.012 61.309 61.300 0.034 0.000 1.417 211 I CB 0.060 38.074 38.000 0.022 0.000 1.382 211 I HN 0.756 nan 8.210 nan 0.000 0.588 212 G N 2.887 111.695 108.800 0.014 0.000 2.284 212 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.230 212 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.230 212 G C 0.229 175.133 174.900 0.007 0.000 1.021 212 G CA -0.133 44.972 45.100 0.008 0.000 0.619 212 G HN 0.744 nan 8.290 nan 0.000 0.510 213 E N 1.830 122.038 120.200 0.014 0.000 2.415 213 E HA 0.308 4.657 4.350 -0.002 0.000 0.262 213 E C 0.414 177.009 176.600 -0.009 0.000 1.038 213 E CA 0.420 56.827 56.400 0.011 0.000 0.921 213 E CB 0.395 30.113 29.700 0.030 0.000 0.950 213 E HN 0.281 nan 8.360 nan 0.000 0.438 214 T N 1.550 116.097 114.554 -0.011 0.000 2.784 214 T HA 0.331 4.680 4.350 -0.002 0.000 0.291 214 T C 1.063 175.737 174.700 -0.044 0.000 0.942 214 T CA 0.657 62.743 62.100 -0.022 0.000 1.161 214 T CB 0.310 69.171 68.868 -0.011 0.000 0.885 214 T HN 0.646 nan 8.240 nan 0.000 0.534 215 G N 3.379 112.134 108.800 -0.074 0.000 2.159 215 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.227 215 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.227 215 G C 0.822 175.613 174.900 -0.181 0.000 0.986 215 G CA 0.486 45.508 45.100 -0.131 0.000 0.651 215 G HN 0.794 nan 8.290 nan 0.000 0.523 216 E N 0.806 120.927 120.200 -0.132 0.000 2.086 216 E HA -0.179 4.170 4.350 -0.002 0.000 0.200 216 E C 2.269 178.749 176.600 -0.199 0.000 1.012 216 E CA 2.112 58.426 56.400 -0.143 0.000 0.812 216 E CB -0.464 29.212 29.700 -0.039 0.000 0.743 216 E HN 0.447 nan 8.360 nan 0.000 0.453 217 S N 0.496 116.100 115.700 -0.160 0.000 2.406 217 S HA -0.024 4.445 4.470 -0.002 0.000 0.228 217 S C 1.941 176.403 174.600 -0.230 0.000 1.020 217 S CA 1.000 59.109 58.200 -0.151 0.000 0.965 217 S CB -0.175 62.956 63.200 -0.114 0.000 0.798 217 S HN 0.270 nan 8.310 nan 0.000 0.488 218 L N 1.081 122.084 121.223 -0.366 0.000 2.056 218 L HA -0.077 4.261 4.340 -0.002 0.000 0.207 218 L C 2.798 179.455 176.870 -0.354 0.000 1.078 218 L CA 1.135 55.577 54.840 -0.665 0.000 0.749 218 L CB -0.722 40.658 42.059 -1.132 0.000 0.901 218 L HN 0.308 nan 8.230 nan 0.000 0.433 219 A N 0.311 122.916 122.820 -0.359 0.000 1.877 219 A HA -0.253 4.065 4.320 -0.002 0.000 0.216 219 A C 2.387 179.610 177.584 -0.602 0.000 1.186 219 A CA 1.968 53.683 52.037 -0.536 0.000 0.620 219 A CB -0.440 17.885 19.000 -1.125 0.000 0.822 219 A HN 0.297 nan 8.150 nan 0.000 0.443 220 K N -0.455 119.679 120.400 -0.443 0.000 2.097 220 K HA -0.203 4.115 4.320 -0.002 0.000 0.206 220 K C 1.841 178.542 176.600 0.169 0.000 1.049 220 K CA 1.626 57.904 56.287 -0.014 0.000 0.933 220 K CB -0.160 32.381 32.500 0.068 0.000 0.717 220 K HN 0.567 nan 8.250 nan 0.000 0.442 221 D N -0.159 120.299 120.400 0.097 0.000 2.117 221 D HA -0.124 4.515 4.640 -0.002 0.000 0.198 221 D C 1.661 178.150 176.300 0.316 0.000 0.982 221 D CA 1.267 55.385 54.000 0.197 0.000 0.828 221 D CB 0.114 40.982 40.800 0.114 0.000 0.967 221 D HN 0.309 nan 8.370 nan 0.000 0.464 222 A N 0.301 123.360 122.820 0.399 0.000 1.898 222 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 222 A C 2.120 180.058 177.584 0.590 0.000 1.181 222 A CA 0.943 53.324 52.037 0.573 0.000 0.620 222 A CB -1.119 18.427 19.000 0.909 0.000 0.819 222 A HN 0.374 nan 8.150 nan 0.000 0.442 223 F N -0.587 119.547 119.950 0.306 0.000 2.095 223 F HA -0.225 4.300 4.527 -0.002 0.000 0.298 223 F C 2.151 178.177 175.800 0.377 0.000 1.104 223 F CA 2.019 60.231 58.000 0.352 0.000 1.232 223 F CB -0.645 38.428 39.000 0.121 0.000 0.987 223 F HN 0.397 nan 8.300 nan 0.000 0.475 224 Y N 1.010 121.478 120.300 0.281 0.000 2.128 224 Y HA -0.230 4.319 4.550 -0.002 0.000 0.284 224 Y C 2.747 178.732 175.900 0.143 0.000 1.154 224 Y CA 2.286 60.513 58.100 0.211 0.000 1.149 224 Y CB -0.742 37.866 38.460 0.248 0.000 0.976 224 Y HN 0.062 nan 8.280 nan 0.000 0.505 225 R N -0.013 120.462 120.500 -0.041 0.000 2.081 225 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 225 R C 2.282 178.558 176.300 -0.039 0.000 1.131 225 R CA 1.759 57.753 56.100 -0.178 0.000 0.960 225 R CB -0.399 29.692 30.300 -0.349 0.000 0.856 225 R HN 0.460 nan 8.270 nan 0.000 0.436 226 L N -0.339 120.950 121.223 0.110 0.000 2.017 226 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 226 L C 2.340 179.158 176.870 -0.087 0.000 1.073 226 L CA 1.051 55.917 54.840 0.044 0.000 0.745 226 L CB -0.403 41.716 42.059 0.100 0.000 0.894 226 L HN 0.082 nan 8.230 nan 0.000 0.432 227 V N -1.072 118.745 119.914 -0.162 0.000 2.343 227 V HA -0.305 3.814 4.120 -0.002 0.000 0.247 227 V C 2.698 178.758 176.094 -0.057 0.000 1.051 227 V CA 2.044 64.250 62.300 -0.158 0.000 1.036 227 V CB -0.401 31.099 31.823 -0.537 0.000 0.654 227 V HN 0.464 nan 8.190 nan 0.000 0.451 228 S N 0.363 115.968 115.700 -0.159 0.000 2.368 228 S HA -0.134 4.335 4.470 -0.002 0.000 0.225 228 S C 2.051 176.635 174.600 -0.026 0.000 1.030 228 S CA 1.757 59.887 58.200 -0.116 0.000 0.999 228 S CB -0.573 62.372 63.200 -0.425 0.000 0.844 228 S HN 0.647 nan 8.310 nan 0.000 0.459 229 G N 0.157 108.975 108.800 0.031 0.000 2.422 229 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.218 229 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.218 229 G C 1.232 176.267 174.900 0.226 0.000 1.140 229 G CA 0.795 45.973 45.100 0.130 0.000 0.775 229 G HN 0.576 nan 8.290 nan 0.000 0.545 230 F N 1.072 121.058 119.950 0.060 0.000 2.084 230 F HA -0.017 4.509 4.527 -0.002 0.000 0.296 230 F C 2.227 178.164 175.800 0.228 0.000 1.111 230 F CA 1.721 59.847 58.000 0.211 0.000 1.224 230 F CB -1.066 38.052 39.000 0.196 0.000 0.991 230 F HN 0.363 nan 8.300 nan 0.000 0.471 231 H N -0.455 118.434 119.070 -0.301 0.000 2.352 231 H HA -0.132 4.422 4.556 -0.002 0.000 0.299 231 H C 2.231 177.348 175.328 -0.352 0.000 1.097 231 H CA 1.060 56.676 56.048 -0.719 0.000 1.311 231 H CB -0.036 29.167 29.762 -0.932 0.000 1.377 231 H HN 0.365 nan 8.280 nan 0.000 0.504 232 A N -0.394 122.376 122.820 -0.083 0.000 1.930 232 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 232 A C 2.536 180.163 177.584 0.072 0.000 1.175 232 A CA 1.560 53.558 52.037 -0.065 0.000 0.627 232 A CB -0.873 18.108 19.000 -0.032 0.000 0.815 232 A HN 0.471 nan 8.150 nan 0.000 0.443 233 S N -0.463 115.329 115.700 0.153 0.000 2.382 233 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 233 S C 1.874 176.641 174.600 0.279 0.000 1.027 233 S CA 1.476 59.825 58.200 0.249 0.000 0.991 233 S CB -0.498 62.885 63.200 0.304 0.000 0.823 233 S HN 0.497 nan 8.310 nan 0.000 0.469 234 I N 0.974 121.645 120.570 0.169 0.000 2.202 234 I HA -0.069 4.100 4.170 -0.002 0.000 0.242 234 I C 2.686 178.939 176.117 0.226 0.000 1.091 234 I CA 1.114 62.515 61.300 0.169 0.000 1.368 234 I CB -0.783 37.306 38.000 0.148 0.000 1.058 234 I HN 0.430 nan 8.210 nan 0.000 0.410 235 G N 0.024 108.917 108.800 0.155 0.000 2.422 235 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 235 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 235 G C 1.647 176.662 174.900 0.192 0.000 1.146 235 G CA 1.423 46.599 45.100 0.125 0.000 0.769 235 G HN 0.289 nan 8.290 nan 0.000 0.547 236 T N 0.043 114.740 114.554 0.238 0.000 2.777 236 T HA -0.042 4.306 4.350 -0.002 0.000 0.266 236 T C 2.088 176.968 174.700 0.300 0.000 1.040 236 T CA 1.437 63.738 62.100 0.335 0.000 1.141 236 T CB -0.274 68.781 68.868 0.313 0.000 0.868 236 T HN 0.416 nan 8.240 nan 0.000 0.444 237 H N 1.250 120.427 119.070 0.179 0.000 2.357 237 H HA 0.040 4.595 4.556 -0.002 0.000 0.301 237 H C 2.059 177.516 175.328 0.216 0.000 1.082 237 H CA 1.272 57.401 56.048 0.135 0.000 1.342 237 H CB -0.425 29.356 29.762 0.031 0.000 1.389 237 H HN 0.313 nan 8.280 nan 0.000 0.511 238 L N -1.966 119.494 121.223 0.394 0.000 2.291 238 L HA 0.063 4.402 4.340 -0.002 0.000 0.214 238 L C 1.939 179.083 176.870 0.457 0.000 1.120 238 L CA 1.356 56.484 54.840 0.481 0.000 0.799 238 L CB -0.453 41.931 42.059 0.541 0.000 0.925 238 L HN -0.053 nan 8.230 nan 0.000 0.446 239 S N -0.245 115.666 115.700 0.352 0.000 2.388 239 S HA -0.029 4.440 4.470 -0.002 0.000 0.223 239 S C 1.916 176.787 174.600 0.452 0.000 1.034 239 S CA 0.668 59.041 58.200 0.289 0.000 0.963 239 S CB -0.242 63.079 63.200 0.201 0.000 0.827 239 S HN 0.440 nan 8.310 nan 0.000 0.481 240 K N 1.623 122.289 120.400 0.444 0.000 2.103 240 K HA 0.004 4.322 4.320 -0.002 0.000 0.204 240 K C 0.517 177.236 176.600 0.199 0.000 1.052 240 K CA 1.210 57.649 56.287 0.254 0.000 0.945 240 K CB -0.050 32.454 32.500 0.006 0.000 0.722 240 K HN 0.227 nan 8.250 nan 0.000 0.443 241 E N 0.475 120.839 120.200 0.274 0.000 2.731 241 E HA 0.080 4.429 4.350 -0.002 0.000 0.220 241 E C -1.740 175.223 176.600 0.605 0.000 1.087 241 E CA -0.484 56.124 56.400 0.347 0.000 1.020 241 E CB -0.179 29.641 29.700 0.200 0.000 1.339 241 E HN 0.121 nan 8.360 nan 0.000 0.444 242 Y N 2.288 122.795 120.300 0.346 0.000 2.387 242 Y HA 0.440 4.989 4.550 -0.002 0.000 0.330 242 Y C -0.981 174.899 175.900 -0.033 0.000 1.133 242 Y CA -1.403 56.798 58.100 0.168 0.000 1.152 242 Y CB 0.980 39.391 38.460 -0.083 0.000 1.215 242 Y HN 0.351 nan 8.280 nan 0.000 0.466 243 L N 6.912 127.584 121.223 -0.918 0.000 2.260 243 L HA 0.311 4.650 4.340 -0.002 0.000 0.289 243 L C -0.581 175.774 176.870 -0.859 0.000 1.057 243 L CA -0.081 54.037 54.840 -1.203 0.000 0.811 243 L CB 0.190 41.333 42.059 -1.527 0.000 1.184 243 L HN 0.695 nan 8.230 nan 0.000 0.429 244 N N 2.730 121.106 118.700 -0.541 0.000 2.402 244 N HA -0.005 4.734 4.740 -0.002 0.000 0.252 244 N C 0.887 176.110 175.510 -0.477 0.000 1.118 244 N CA 0.581 53.447 53.050 -0.307 0.000 0.945 244 N CB 1.163 39.556 38.487 -0.158 0.000 1.147 244 N HN 0.819 nan 8.380 nan 0.000 0.495 245 T N 1.105 115.406 114.554 -0.421 0.000 3.098 245 T HA -0.027 4.322 4.350 -0.002 0.000 0.266 245 T C 1.246 175.904 174.700 -0.070 0.000 1.145 245 T CA 0.986 62.843 62.100 -0.404 0.000 1.092 245 T CB 0.157 68.913 68.868 -0.186 0.000 0.908 245 T HN 0.462 nan 8.240 nan 0.000 0.526 246 K N 0.284 120.649 120.400 -0.058 0.000 2.141 246 K HA 0.087 4.406 4.320 -0.002 0.000 0.202 246 K C 2.558 179.209 176.600 0.086 0.000 1.045 246 K CA 1.164 57.478 56.287 0.046 0.000 0.971 246 K CB -0.112 32.396 32.500 0.012 0.000 0.795 246 K HN 0.295 nan 8.250 nan 0.000 0.459 247 T N -1.122 113.444 114.554 0.020 0.000 3.037 247 T HA 0.103 4.452 4.350 -0.002 0.000 0.251 247 T C 1.111 175.862 174.700 0.086 0.000 1.079 247 T CA 0.936 63.068 62.100 0.053 0.000 1.067 247 T CB 0.065 68.941 68.868 0.014 0.000 0.948 247 T HN 0.441 nan 8.240 nan 0.000 0.496 248 G N 2.272 111.041 108.800 -0.051 0.000 2.160 248 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.251 248 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.251 248 G C -0.113 174.698 174.900 -0.149 0.000 1.008 248 G CA 0.663 45.711 45.100 -0.088 0.000 0.724 248 G HN 0.879 nan 8.290 nan 0.000 0.514 249 K N -0.872 119.410 120.400 -0.197 0.000 2.203 249 K HA 0.610 4.929 4.320 -0.002 0.000 0.251 249 K C -0.599 175.873 176.600 -0.213 0.000 0.944 249 K CA -1.438 54.787 56.287 -0.103 0.000 0.829 249 K CB 1.583 34.095 32.500 0.020 0.000 1.125 249 K HN 0.053 nan 8.250 nan 0.000 0.430 250 W N 2.477 123.776 121.300 -0.002 0.000 2.311 250 W HA 0.211 4.870 4.660 -0.002 0.000 0.310 250 W C -0.060 176.474 176.519 0.025 0.000 1.274 250 W CA 0.196 57.547 57.345 0.010 0.000 1.215 250 W CB 0.728 30.205 29.460 0.029 0.000 1.227 250 W HN 0.715 nan 8.180 nan 0.000 0.523 251 E N 2.588 122.920 120.200 0.220 0.000 2.430 251 E HA 0.515 4.864 4.350 -0.002 0.000 0.279 251 E C -2.945 173.754 176.600 0.166 0.000 1.003 251 E CA -2.716 53.771 56.400 0.145 0.000 0.801 251 E CB 1.740 31.487 29.700 0.078 0.000 1.313 251 E HN -0.063 nan 8.360 nan 0.000 0.459 252 P HA 0.092 nan 4.420 nan 0.000 0.271 252 P C -0.919 176.504 177.300 0.205 0.000 1.218 252 P CA -0.271 62.911 63.100 0.138 0.000 0.780 252 P CB 0.362 31.997 31.700 -0.108 0.000 0.901 253 N N 2.875 121.738 118.700 0.272 0.000 2.623 253 N HA 0.091 4.830 4.740 -0.002 0.000 0.256 253 N C 0.419 175.952 175.510 0.038 0.000 1.045 253 N CA -0.383 52.675 53.050 0.012 0.000 0.863 253 N CB 0.303 38.547 38.487 -0.404 0.000 1.182 253 N HN 0.135 nan 8.380 nan 0.000 0.523 254 L N 3.252 124.549 121.223 0.124 0.000 2.017 254 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 254 L C 1.256 178.090 176.870 -0.060 0.000 1.073 254 L CA 1.996 56.867 54.840 0.052 0.000 0.745 254 L CB -0.263 41.901 42.059 0.176 0.000 0.894 254 L HN 0.467 nan 8.230 nan 0.000 0.432 255 D N -0.558 119.799 120.400 -0.071 0.000 2.149 255 D HA -0.199 4.440 4.640 -0.002 0.000 0.198 255 D C 2.182 178.391 176.300 -0.152 0.000 0.990 255 D CA 1.494 55.437 54.000 -0.095 0.000 0.839 255 D CB -0.136 40.602 40.800 -0.103 0.000 0.948 255 D HN 0.328 nan 8.370 nan 0.000 0.460 256 L N 0.113 121.203 121.223 -0.220 0.000 2.072 256 L HA -0.062 4.277 4.340 -0.002 0.000 0.205 256 L C 2.078 178.824 176.870 -0.207 0.000 1.079 256 L CA 1.177 55.878 54.840 -0.231 0.000 0.752 256 L CB -0.775 41.075 42.059 -0.348 0.000 0.906 256 L HN -0.088 nan 8.230 nan 0.000 0.436 257 F N -0.447 119.238 119.950 -0.442 0.000 2.126 257 F HA -0.276 4.250 4.527 -0.002 0.000 0.299 257 F C 2.220 177.805 175.800 -0.358 0.000 1.096 257 F CA 1.761 59.412 58.000 -0.580 0.000 1.255 257 F CB -0.231 37.901 39.000 -1.446 0.000 0.997 257 F HN 0.072 nan 8.300 nan 0.000 0.479 258 M N 0.432 119.820 119.600 -0.353 0.000 2.159 258 M HA -0.099 4.380 4.480 -0.002 0.000 0.263 258 M C 2.481 178.630 176.300 -0.252 0.000 1.063 258 M CA 1.575 56.679 55.300 -0.327 0.000 1.110 258 M CB -2.088 30.435 32.600 -0.129 0.000 1.374 258 M HN 0.333 nan 8.290 nan 0.000 0.411 259 A N -0.282 122.437 122.820 -0.169 0.000 2.014 259 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 259 A C 2.248 179.824 177.584 -0.014 0.000 1.163 259 A CA 1.085 53.093 52.037 -0.049 0.000 0.652 259 A CB -0.197 18.768 19.000 -0.060 0.000 0.808 259 A HN 0.327 nan 8.150 nan 0.000 0.449 260 R N -1.236 119.165 120.500 -0.165 0.000 2.225 260 R HA 0.316 4.655 4.340 -0.002 0.000 0.194 260 R C 1.071 177.211 176.300 -0.267 0.000 0.957 260 R CA 0.642 56.615 56.100 -0.212 0.000 1.042 260 R CB 0.040 30.232 30.300 -0.181 0.000 1.004 260 R HN 0.500 nan 8.270 nan 0.000 0.509 261 I N -2.075 118.231 120.570 -0.439 0.000 3.814 261 I HA 0.143 4.311 4.170 -0.002 0.000 0.264 261 I C 2.003 177.817 176.117 -0.504 0.000 1.145 261 I CA 0.934 61.930 61.300 -0.508 0.000 1.375 261 I CB -1.360 36.150 38.000 -0.817 0.000 1.638 261 I HN 0.066 nan 8.210 nan 0.000 0.432 262 G N 2.706 110.945 108.800 -0.935 0.000 2.505 262 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.220 262 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.220 262 G C 1.127 175.819 174.900 -0.347 0.000 1.145 262 G CA 1.103 45.874 45.100 -0.548 0.000 0.761 262 G HN 0.347 nan 8.290 nan 0.000 0.571 263 N N -0.104 118.369 118.700 -0.377 0.000 2.322 263 N HA 0.124 4.863 4.740 -0.002 0.000 0.194 263 N C -0.671 174.326 175.510 -0.856 0.000 1.126 263 N CA 0.164 52.875 53.050 -0.565 0.000 0.845 263 N CB 0.244 38.344 38.487 -0.645 0.000 0.976 263 N HN 0.279 nan 8.380 nan 0.000 0.475 264 F N -0.093 119.750 119.950 -0.177 0.000 2.660 264 F HA 0.363 4.889 4.527 -0.002 0.000 0.352 264 F C -1.661 174.086 175.800 -0.088 0.000 1.257 264 F CA -1.916 56.007 58.000 -0.128 0.000 1.200 264 F CB 1.920 40.829 39.000 -0.152 0.000 1.473 264 F HN -0.181 nan 8.300 nan 0.000 0.561 265 P HA -0.213 nan 4.420 nan 0.000 0.218 265 P C 1.086 178.468 177.300 0.138 0.000 1.154 265 P CA 1.589 64.730 63.100 0.067 0.000 0.872 265 P CB 0.319 32.031 31.700 0.019 0.000 0.790 266 D N -1.311 119.167 120.400 0.130 0.000 2.263 266 D HA -0.104 4.535 4.640 -0.002 0.000 0.208 266 D C 1.960 178.346 176.300 0.144 0.000 0.971 266 D CA 0.817 54.905 54.000 0.147 0.000 0.867 266 D CB -0.397 40.482 40.800 0.131 0.000 0.929 266 D HN 0.256 nan 8.370 nan 0.000 0.492 267 R N 0.162 120.728 120.500 0.109 0.000 2.115 267 R HA -0.011 4.328 4.340 -0.002 0.000 0.226 267 R C 2.277 178.638 176.300 0.103 0.000 1.100 267 R CA 0.434 56.565 56.100 0.053 0.000 0.980 267 R CB -0.138 30.142 30.300 -0.034 0.000 0.875 267 R HN 0.085 nan 8.270 nan 0.000 0.445 268 V N 0.493 120.501 119.914 0.158 0.000 2.379 268 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 268 V C 2.093 178.357 176.094 0.284 0.000 1.044 268 V CA 2.058 64.492 62.300 0.224 0.000 1.036 268 V CB -0.474 31.534 31.823 0.307 0.000 0.664 268 V HN 0.356 nan 8.190 nan 0.000 0.453 269 T N 0.607 115.383 114.554 0.370 0.000 2.720 269 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 269 T C 1.795 176.688 174.700 0.322 0.000 1.037 269 T CA 1.700 64.073 62.100 0.456 0.000 1.144 269 T CB -0.378 68.753 68.868 0.438 0.000 0.864 269 T HN 0.427 nan 8.240 nan 0.000 0.444 270 N N 0.837 119.680 118.700 0.238 0.000 2.309 270 N HA 0.092 4.830 4.740 -0.002 0.000 0.182 270 N C 1.765 177.432 175.510 0.262 0.000 1.018 270 N CA 0.788 53.973 53.050 0.225 0.000 0.876 270 N CB -0.284 38.262 38.487 0.098 0.000 0.972 270 N HN 0.437 nan 8.380 nan 0.000 0.434 271 M N -0.869 118.838 119.600 0.179 0.000 2.200 271 M HA -0.096 4.383 4.480 -0.002 0.000 0.265 271 M C 1.460 177.806 176.300 0.078 0.000 1.066 271 M CA 1.168 56.538 55.300 0.118 0.000 1.127 271 M CB -0.289 32.320 32.600 0.015 0.000 1.379 271 M HN 0.079 nan 8.290 nan 0.000 0.420 272 Y N -0.756 119.533 120.300 -0.019 0.000 2.242 272 Y HA -0.236 4.312 4.550 -0.002 0.000 0.291 272 Y C 2.218 178.216 175.900 0.164 0.000 1.137 272 Y CA 1.595 59.650 58.100 -0.074 0.000 1.181 272 Y CB -0.426 37.747 38.460 -0.478 0.000 0.989 272 Y HN 0.141 nan 8.280 nan 0.000 0.527 273 F N 1.298 121.387 119.950 0.233 0.000 2.095 273 F HA -0.265 4.260 4.527 -0.002 0.000 0.298 273 F C 1.895 177.817 175.800 0.203 0.000 1.104 273 F CA 1.795 59.919 58.000 0.207 0.000 1.232 273 F CB -0.583 38.520 39.000 0.172 0.000 0.987 273 F HN -0.045 nan 8.300 nan 0.000 0.475 274 N N -0.595 118.237 118.700 0.219 0.000 2.166 274 N HA -0.234 4.505 4.740 -0.002 0.000 0.186 274 N C 1.738 177.363 175.510 0.193 0.000 1.019 274 N CA 1.573 54.719 53.050 0.160 0.000 0.856 274 N CB -0.991 37.693 38.487 0.327 0.000 0.993 274 N HN 0.517 nan 8.380 nan 0.000 0.426 275 Y N 1.193 121.562 120.300 0.116 0.000 2.165 275 Y HA -0.170 4.379 4.550 -0.002 0.000 0.286 275 Y C 2.214 178.229 175.900 0.191 0.000 1.155 275 Y CA 1.799 60.003 58.100 0.173 0.000 1.164 275 Y CB -0.373 38.122 38.460 0.059 0.000 0.978 275 Y HN 0.090 nan 8.280 nan 0.000 0.513 276 A N -0.939 122.046 122.820 0.273 0.000 1.930 276 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 276 A C 2.297 179.886 177.584 0.008 0.000 1.175 276 A CA 1.779 53.940 52.037 0.206 0.000 0.627 276 A CB -1.217 17.890 19.000 0.178 0.000 0.815 276 A HN 0.335 nan 8.150 nan 0.000 0.443 277 V N -0.452 119.349 119.914 -0.188 0.000 2.307 277 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 277 V C 2.563 178.517 176.094 -0.234 0.000 1.045 277 V CA 2.013 64.145 62.300 -0.281 0.000 1.024 277 V CB -0.717 30.866 31.823 -0.401 0.000 0.651 277 V HN 0.366 nan 8.190 nan 0.000 0.449 278 V N 0.247 120.058 119.914 -0.173 0.000 2.358 278 V HA -0.198 3.920 4.120 -0.002 0.000 0.246 278 V C 2.704 178.518 176.094 -0.468 0.000 1.047 278 V CA 1.813 63.961 62.300 -0.252 0.000 1.035 278 V CB -1.094 30.654 31.823 -0.125 0.000 0.658 278 V HN 0.543 nan 8.190 nan 0.000 0.452 279 A N -0.114 122.402 122.820 -0.507 0.000 1.908 279 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 279 A C 2.348 179.634 177.584 -0.496 0.000 1.181 279 A CA 2.308 53.987 52.037 -0.596 0.000 0.627 279 A CB -0.501 18.404 19.000 -0.159 0.000 0.818 279 A HN 0.523 nan 8.150 nan 0.000 0.445 280 K N -0.436 119.602 120.400 -0.603 0.000 2.097 280 K HA -0.058 4.260 4.320 -0.002 0.000 0.206 280 K C 2.137 178.424 176.600 -0.522 0.000 1.049 280 K CA 1.120 56.793 56.287 -1.023 0.000 0.933 280 K CB -0.304 31.766 32.500 -0.717 0.000 0.717 280 K HN 0.379 nan 8.250 nan 0.000 0.442 281 A N 1.209 123.801 122.820 -0.381 0.000 1.902 281 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 281 A C 2.080 179.521 177.584 -0.238 0.000 1.181 281 A CA 1.188 53.058 52.037 -0.277 0.000 0.623 281 A CB -0.545 18.298 19.000 -0.262 0.000 0.818 281 A HN 0.298 nan 8.150 nan 0.000 0.443 282 L N -1.695 119.356 121.223 -0.287 0.000 2.046 282 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 282 L C 2.621 179.411 176.870 -0.134 0.000 1.077 282 L CA 1.418 56.121 54.840 -0.227 0.000 0.747 282 L CB -0.490 41.359 42.059 -0.350 0.000 0.896 282 L HN 0.791 nan 8.230 nan 0.000 0.432 283 W N 1.416 122.512 121.300 -0.340 0.000 2.363 283 W HA -0.195 4.464 4.660 -0.002 0.000 0.296 283 W C 2.151 178.563 176.519 -0.178 0.000 1.212 283 W CA 1.200 58.397 57.345 -0.247 0.000 1.260 283 W CB 0.041 29.285 29.460 -0.360 0.000 1.131 283 W HN 0.060 nan 8.180 nan 0.000 0.530 284 K N 0.915 121.224 120.400 -0.152 0.000 2.097 284 K HA -0.155 4.164 4.320 -0.002 0.000 0.205 284 K C 1.922 178.481 176.600 -0.068 0.000 1.050 284 K CA 1.878 58.084 56.287 -0.134 0.000 0.938 284 K CB -0.874 31.571 32.500 -0.093 0.000 0.718 284 K HN 0.551 nan 8.250 nan 0.000 0.442 285 I N -1.713 118.813 120.570 -0.073 0.000 3.030 285 I HA -0.051 4.118 4.170 -0.002 0.000 0.270 285 I C 2.390 178.500 176.117 -0.012 0.000 1.211 285 I CA 0.517 61.830 61.300 0.021 0.000 1.479 285 I CB -0.275 37.718 38.000 -0.011 0.000 1.105 285 I HN 0.016 nan 8.210 nan 0.000 0.447 286 Q N 2.400 122.110 119.800 -0.151 0.000 2.118 286 Q HA -0.194 4.144 4.340 -0.002 0.000 0.211 286 Q C -0.502 175.325 176.000 -0.289 0.000 0.998 286 Q CA 2.904 58.579 55.803 -0.214 0.000 0.872 286 Q CB -1.069 27.488 28.738 -0.302 0.000 0.925 286 Q HN 0.404 nan 8.270 nan 0.000 0.414 287 P HA -0.122 nan 4.420 nan 0.000 0.225 287 P C -0.224 176.575 177.300 -0.835 0.000 1.148 287 P CA 1.214 63.891 63.100 -0.705 0.000 0.779 287 P CB -0.044 31.084 31.700 -0.952 0.000 0.780 288 Y N -2.192 118.039 120.300 -0.114 0.000 2.531 288 Y HA 0.261 4.809 4.550 -0.002 0.000 0.249 288 Y C 0.875 176.742 175.900 -0.055 0.000 1.168 288 Y CA -0.640 57.414 58.100 -0.076 0.000 1.226 288 Y CB -0.424 37.990 38.460 -0.076 0.000 1.177 288 Y HN -0.204 nan 8.280 nan 0.000 0.527 289 L N 4.964 126.193 121.223 0.009 0.000 2.462 289 L HA 0.127 4.465 4.340 -0.002 0.000 0.272 289 L C -1.963 174.917 176.870 0.016 0.000 1.166 289 L CA -1.690 53.172 54.840 0.036 0.000 0.880 289 L CB 0.353 42.414 42.059 0.003 0.000 1.142 289 L HN -0.057 nan 8.230 nan 0.000 0.473 290 P HA 0.125 nan 4.420 nan 0.000 0.276 290 P C -0.720 176.594 177.300 0.023 0.000 1.261 290 P CA -0.658 62.475 63.100 0.055 0.000 0.800 290 P CB 0.701 32.453 31.700 0.087 0.000 1.066 291 E N 0.329 120.506 120.200 -0.038 0.000 2.418 291 E HA 0.049 4.398 4.350 -0.002 0.000 0.261 291 E C 0.941 177.545 176.600 0.007 0.000 1.070 291 E CA 0.181 56.501 56.400 -0.134 0.000 0.931 291 E CB 0.191 29.775 29.700 -0.194 0.000 0.954 291 E HN 0.469 nan 8.360 nan 0.000 0.439 292 F N -0.124 119.689 119.950 -0.229 0.000 2.512 292 F HA -0.013 4.513 4.527 -0.002 0.000 0.296 292 F C 1.431 177.094 175.800 -0.229 0.000 1.110 292 F CA 0.037 57.910 58.000 -0.212 0.000 1.446 292 F CB 0.610 39.421 39.000 -0.315 0.000 1.092 292 F HN 0.237 nan 8.300 nan 0.000 0.554 293 S N -1.944 113.679 115.700 -0.129 0.000 2.597 293 S HA 0.305 4.773 4.470 -0.002 0.000 0.274 293 S C -0.385 174.049 174.600 -0.277 0.000 1.132 293 S CA -0.716 57.343 58.200 -0.236 0.000 0.835 293 S CB 0.345 63.516 63.200 -0.049 0.000 1.092 293 S HN 0.063 nan 8.310 nan 0.000 0.457 294 F N 1.057 121.027 119.950 0.032 0.000 2.453 294 F HA 0.357 4.883 4.527 -0.002 0.000 0.284 294 F C 2.385 178.191 175.800 0.011 0.000 1.065 294 F CA 0.538 58.548 58.000 0.016 0.000 1.411 294 F CB -0.080 38.930 39.000 0.016 0.000 1.131 294 F HN 0.656 nan 8.300 nan 0.000 0.582 295 A N -1.349 121.590 122.820 0.199 0.000 1.973 295 A HA -0.027 4.292 4.320 -0.002 0.000 0.210 295 A C 0.728 178.353 177.584 0.068 0.000 1.200 295 A CA 0.124 52.229 52.037 0.114 0.000 0.707 295 A CB -0.379 18.678 19.000 0.096 0.000 0.862 295 A HN 0.143 nan 8.150 nan 0.000 0.461 296 D N 0.995 121.428 120.400 0.054 0.000 2.368 296 D HA 0.099 4.738 4.640 -0.002 0.000 0.268 296 D C 0.967 177.287 176.300 0.033 0.000 1.298 296 D CA 0.118 54.140 54.000 0.037 0.000 0.938 296 D CB 0.484 41.303 40.800 0.032 0.000 1.101 296 D HN 0.328 nan 8.370 nan 0.000 0.509 297 L N 3.729 124.970 121.223 0.031 0.000 2.083 297 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 297 L C 2.493 179.377 176.870 0.024 0.000 1.083 297 L CA 0.527 55.382 54.840 0.024 0.000 0.752 297 L CB -0.320 41.752 42.059 0.022 0.000 0.899 297 L HN 0.335 nan 8.230 nan 0.000 0.433 298 V N 0.246 120.180 119.914 0.034 0.000 2.233 298 V HA -0.302 3.816 4.120 -0.002 0.000 0.247 298 V C 2.196 178.321 176.094 0.052 0.000 1.050 298 V CA 2.058 64.385 62.300 0.045 0.000 1.010 298 V CB -0.697 31.159 31.823 0.055 0.000 0.637 298 V HN 0.518 nan 8.190 nan 0.000 0.444 299 N N -0.066 118.670 118.700 0.060 0.000 2.309 299 N HA -0.165 4.574 4.740 -0.002 0.000 0.182 299 N C 1.851 177.372 175.510 0.018 0.000 1.018 299 N CA 1.201 54.296 53.050 0.075 0.000 0.876 299 N CB -0.223 38.330 38.487 0.109 0.000 0.972 299 N HN 0.551 nan 8.380 nan 0.000 0.434 300 K N 1.703 122.098 120.400 -0.009 0.000 2.025 300 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 300 K C 1.919 178.470 176.600 -0.082 0.000 1.049 300 K CA 1.288 57.538 56.287 -0.061 0.000 0.933 300 K CB 0.081 32.566 32.500 -0.024 0.000 0.714 300 K HN 0.321 nan 8.250 nan 0.000 0.438 301 E N 0.476 120.656 120.200 -0.034 0.000 2.150 301 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 301 E C 1.881 178.464 176.600 -0.028 0.000 0.985 301 E CA 0.738 57.122 56.400 -0.027 0.000 0.814 301 E CB -0.154 29.548 29.700 0.004 0.000 0.752 301 E HN 0.189 nan 8.360 nan 0.000 0.466 302 I N 2.101 122.666 120.570 -0.009 0.000 2.179 302 I HA -0.231 3.938 4.170 -0.002 0.000 0.242 302 I C 2.564 178.656 176.117 -0.042 0.000 1.088 302 I CA 1.527 62.851 61.300 0.040 0.000 1.357 302 I CB -0.969 37.078 38.000 0.077 0.000 1.051 302 I HN 0.219 nan 8.210 nan 0.000 0.409 303 K N 0.906 121.122 120.400 -0.308 0.000 2.148 303 K HA -0.160 4.159 4.320 -0.002 0.000 0.204 303 K C 1.806 178.216 176.600 -0.316 0.000 1.050 303 K CA 1.144 57.042 56.287 -0.649 0.000 0.942 303 K CB 0.066 31.839 32.500 -1.212 0.000 0.724 303 K HN 0.297 nan 8.250 nan 0.000 0.446 304 N N 1.250 119.827 118.700 -0.205 0.000 2.120 304 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 304 N C 1.426 176.894 175.510 -0.070 0.000 1.024 304 N CA 1.286 54.261 53.050 -0.124 0.000 0.852 304 N CB -0.058 38.379 38.487 -0.084 0.000 1.003 304 N HN 0.276 nan 8.380 nan 0.000 0.424 305 K N 0.616 120.994 120.400 -0.037 0.000 2.211 305 K HA 0.000 4.319 4.320 -0.002 0.000 0.203 305 K C 2.056 178.659 176.600 0.005 0.000 1.050 305 K CA 0.553 56.841 56.287 0.001 0.000 0.945 305 K CB -0.030 32.490 32.500 0.033 0.000 0.732 305 K HN 0.177 nan 8.250 nan 0.000 0.451 306 M N 1.089 120.688 119.600 -0.002 0.000 2.156 306 M HA -0.174 4.305 4.480 -0.002 0.000 0.264 306 M C 1.047 177.334 176.300 -0.021 0.000 1.067 306 M CA 1.704 57.007 55.300 0.005 0.000 1.131 306 M CB 0.103 32.739 32.600 0.060 0.000 1.368 306 M HN 0.036 nan 8.290 nan 0.000 0.416 307 D N 0.457 120.821 120.400 -0.061 0.000 2.144 307 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 307 D C 1.544 177.836 176.300 -0.013 0.000 0.984 307 D CA 1.057 55.020 54.000 -0.061 0.000 0.834 307 D CB -0.524 40.215 40.800 -0.102 0.000 0.955 307 D HN 0.464 nan 8.370 nan 0.000 0.465 308 N N 0.537 119.234 118.700 -0.005 0.000 2.166 308 N HA -0.103 4.635 4.740 -0.002 0.000 0.186 308 N C 2.076 177.617 175.510 0.052 0.000 1.019 308 N CA 0.430 53.493 53.050 0.021 0.000 0.856 308 N CB -0.352 38.144 38.487 0.015 0.000 0.993 308 N HN 0.102 nan 8.380 nan 0.000 0.426 309 V N 1.959 121.904 119.914 0.052 0.000 2.270 309 V HA -0.130 3.989 4.120 -0.002 0.000 0.245 309 V C 2.316 178.482 176.094 0.120 0.000 1.043 309 V CA 1.137 63.489 62.300 0.086 0.000 1.014 309 V CB -0.386 31.486 31.823 0.082 0.000 0.645 309 V HN 0.192 nan 8.190 nan 0.000 0.447 310 I N 0.228 120.854 120.570 0.094 0.000 2.264 310 I HA -0.229 3.940 4.170 -0.002 0.000 0.248 310 I C 2.482 178.769 176.117 0.283 0.000 1.111 310 I CA 1.533 62.914 61.300 0.136 0.000 1.382 310 I CB -0.503 37.525 38.000 0.047 0.000 1.060 310 I HN 0.259 nan 8.210 nan 0.000 0.418 311 S N 0.265 116.093 115.700 0.213 0.000 2.440 311 S HA -0.212 4.257 4.470 -0.002 0.000 0.238 311 S C 1.737 176.534 174.600 0.329 0.000 1.010 311 S CA 1.155 59.541 58.200 0.311 0.000 0.972 311 S CB -0.267 63.022 63.200 0.148 0.000 0.774 311 S HN 0.552 nan 8.310 nan 0.000 0.501 312 Q N 0.159 120.084 119.800 0.208 0.000 2.403 312 Q HA 0.243 4.581 4.340 -0.002 0.000 0.203 312 Q C 1.343 177.402 176.000 0.098 0.000 0.932 312 Q CA 0.214 56.096 55.803 0.132 0.000 0.945 312 Q CB -0.105 28.697 28.738 0.107 0.000 1.045 312 Q HN 0.500 nan 8.270 nan 0.000 0.511 313 L N 0.335 121.646 121.223 0.147 0.000 2.492 313 L HA 0.052 4.391 4.340 -0.002 0.000 0.223 313 L C 0.560 177.298 176.870 -0.220 0.000 1.132 313 L CA -0.153 54.742 54.840 0.092 0.000 0.850 313 L CB -0.210 41.996 42.059 0.245 0.000 0.966 313 L HN 0.156 nan 8.230 nan 0.000 0.454 314 D N 0.958 121.031 120.400 -0.546 0.000 2.533 314 D HA 0.050 4.689 4.640 -0.002 0.000 0.236 314 D C 0.120 175.997 176.300 -0.704 0.000 1.137 314 D CA 0.948 54.343 54.000 -1.007 0.000 0.867 314 D CB 0.621 40.879 40.800 -0.904 0.000 1.170 314 D HN -0.024 nan 8.370 nan 0.000 0.474 315 T N 2.188 116.190 114.554 -0.920 0.000 2.886 315 T HA 0.195 4.544 4.350 -0.002 0.000 0.330 315 T C 0.300 174.668 174.700 -0.553 0.000 1.488 315 T CA -0.836 60.851 62.100 -0.689 0.000 1.054 315 T CB 1.066 69.478 68.868 -0.760 0.000 1.348 315 T HN 0.206 nan 8.240 nan 0.000 0.489 316 K N 2.734 122.959 120.400 -0.291 0.000 2.439 316 K HA 0.183 4.501 4.320 -0.002 0.000 0.197 316 K C 1.886 178.416 176.600 -0.117 0.000 1.041 316 K CA 0.591 56.790 56.287 -0.148 0.000 0.970 316 K CB -0.305 32.147 32.500 -0.081 0.000 0.773 316 K HN 0.653 nan 8.250 nan 0.000 0.479 317 I N 0.282 120.728 120.570 -0.208 0.000 2.454 317 I HA -0.233 3.936 4.170 -0.002 0.000 0.254 317 I C 1.374 177.520 176.117 0.048 0.000 1.156 317 I CA 0.839 62.084 61.300 -0.092 0.000 1.433 317 I CB -0.319 37.610 38.000 -0.117 0.000 1.082 317 I HN -0.047 nan 8.210 nan 0.000 0.432 318 F N 1.082 120.989 119.950 -0.072 0.000 2.546 318 F HA -0.116 4.409 4.527 -0.002 0.000 0.298 318 F C 2.128 177.918 175.800 -0.016 0.000 1.120 318 F CA 0.604 58.563 58.000 -0.067 0.000 1.456 318 F CB -1.219 37.699 39.000 -0.136 0.000 1.088 318 F HN 0.197 nan 8.300 nan 0.000 0.572 319 N N 0.502 119.297 118.700 0.158 0.000 2.459 319 N HA -0.096 4.643 4.740 -0.002 0.000 0.181 319 N C 0.273 175.841 175.510 0.096 0.000 1.046 319 N CA 0.432 53.550 53.050 0.113 0.000 0.904 319 N CB -0.158 38.373 38.487 0.074 0.000 0.964 319 N HN 0.406 nan 8.380 nan 0.000 0.444 320 E N 0.822 121.080 120.200 0.097 0.000 2.313 320 E HA 0.028 4.377 4.350 -0.002 0.000 0.276 320 E C -0.621 176.011 176.600 0.054 0.000 1.031 320 E CA -0.321 56.125 56.400 0.076 0.000 0.857 320 E CB 0.760 30.508 29.700 0.079 0.000 1.040 320 E HN -0.043 nan 8.360 nan 0.000 0.408 321 D N 3.880 124.297 120.400 0.029 0.000 2.619 321 D HA 0.046 4.685 4.640 -0.002 0.000 0.224 321 D C 0.839 177.049 176.300 -0.149 0.000 1.133 321 D CA 0.067 54.064 54.000 -0.005 0.000 1.017 321 D CB -0.150 40.683 40.800 0.055 0.000 1.077 321 D HN 0.440 nan 8.370 nan 0.000 0.503 322 L N 1.399 122.557 121.223 -0.108 0.000 2.051 322 L HA -0.227 4.111 4.340 -0.002 0.000 0.214 322 L C 1.951 178.700 176.870 -0.201 0.000 1.076 322 L CA 1.156 55.921 54.840 -0.125 0.000 0.758 322 L CB -0.646 41.322 42.059 -0.152 0.000 0.890 322 L HN 0.352 nan 8.230 nan 0.000 0.433 323 V N -5.625 114.218 119.914 -0.119 0.000 3.342 323 V HA 0.217 4.336 4.120 -0.002 0.000 0.322 323 V C 0.356 176.648 176.094 0.330 0.000 1.370 323 V CA -0.686 61.681 62.300 0.112 0.000 1.170 323 V CB -1.118 30.743 31.823 0.064 0.000 1.101 323 V HN 0.358 nan 8.190 nan 0.000 0.442 324 F N -0.020 120.102 119.950 0.287 0.000 3.067 324 F HA -0.304 4.222 4.527 -0.002 0.000 0.279 324 F C 1.801 177.719 175.800 0.197 0.000 0.945 324 F CA 0.468 58.599 58.000 0.218 0.000 0.948 324 F CB -1.804 37.313 39.000 0.194 0.000 0.898 324 F HN 0.376 nan 8.300 nan 0.000 0.746 325 A N 0.047 123.061 122.820 0.322 0.000 1.978 325 A HA -0.216 4.102 4.320 -0.002 0.000 0.220 325 A C 2.161 179.830 177.584 0.143 0.000 1.170 325 A CA 2.039 54.240 52.037 0.274 0.000 0.636 325 A CB -0.291 18.887 19.000 0.297 0.000 0.810 325 A HN 0.585 nan 8.150 nan 0.000 0.448 326 N N -0.024 118.767 118.700 0.152 0.000 2.446 326 N HA -0.051 4.688 4.740 -0.002 0.000 0.179 326 N C 0.368 175.942 175.510 0.107 0.000 1.054 326 N CA 1.065 54.182 53.050 0.112 0.000 0.905 326 N CB -0.034 38.519 38.487 0.111 0.000 0.973 326 N HN 0.505 nan 8.380 nan 0.000 0.448 327 D N 0.210 120.701 120.400 0.151 0.000 2.380 327 D HA 0.117 4.756 4.640 -0.002 0.000 0.212 327 D C 0.698 177.029 176.300 0.052 0.000 1.021 327 D CA 0.030 54.097 54.000 0.112 0.000 0.884 327 D CB 0.981 41.874 40.800 0.155 0.000 1.001 327 D HN 0.136 nan 8.370 nan 0.000 0.506 328 L N 2.262 123.513 121.223 0.047 0.000 2.380 328 L HA 0.117 4.456 4.340 -0.002 0.000 0.273 328 L C 1.130 177.964 176.870 -0.060 0.000 1.138 328 L CA -0.373 54.449 54.840 -0.029 0.000 0.832 328 L CB 0.948 42.958 42.059 -0.081 0.000 1.124 328 L HN -0.046 nan 8.230 nan 0.000 0.454 329 S N 2.267 117.943 115.700 -0.041 0.000 2.600 329 S HA 0.076 4.545 4.470 -0.002 0.000 0.265 329 S C 0.864 175.437 174.600 -0.045 0.000 1.325 329 S CA -0.721 57.463 58.200 -0.028 0.000 1.002 329 S CB 1.110 64.307 63.200 -0.006 0.000 0.921 329 S HN 0.568 nan 8.310 nan 0.000 0.554 330 L N 1.703 122.909 121.223 -0.027 0.000 2.079 330 L HA -0.036 4.302 4.340 -0.002 0.000 0.210 330 L C 2.459 179.332 176.870 0.005 0.000 1.081 330 L CA 2.213 57.039 54.840 -0.023 0.000 0.752 330 L CB -1.592 40.466 42.059 -0.001 0.000 0.896 330 L HN 0.975 nan 8.230 nan 0.000 0.433 331 T N -0.369 114.199 114.554 0.023 0.000 2.708 331 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 331 T C 1.965 176.722 174.700 0.096 0.000 1.037 331 T CA 1.723 63.854 62.100 0.053 0.000 1.146 331 T CB -0.306 68.591 68.868 0.049 0.000 0.865 331 T HN 0.293 nan 8.240 nan 0.000 0.435 332 L N 0.359 121.636 121.223 0.090 0.000 2.083 332 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 332 L C 2.656 179.655 176.870 0.215 0.000 1.083 332 L CA 1.355 56.297 54.840 0.170 0.000 0.752 332 L CB -0.407 41.686 42.059 0.057 0.000 0.899 332 L HN 0.254 nan 8.230 nan 0.000 0.433 333 K N -0.153 120.258 120.400 0.018 0.000 2.026 333 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 333 K C 1.712 178.429 176.600 0.195 0.000 1.048 333 K CA 1.530 57.753 56.287 -0.106 0.000 0.929 333 K CB -0.141 32.114 32.500 -0.408 0.000 0.713 333 K HN 0.299 nan 8.250 nan 0.000 0.439 334 D N 0.810 121.303 120.400 0.155 0.000 2.144 334 D HA -0.146 4.493 4.640 -0.002 0.000 0.199 334 D C 1.759 178.197 176.300 0.229 0.000 0.984 334 D CA 1.146 55.253 54.000 0.178 0.000 0.834 334 D CB -0.043 40.825 40.800 0.113 0.000 0.955 334 D HN 0.300 nan 8.370 nan 0.000 0.465 335 E N -0.036 120.312 120.200 0.247 0.000 2.051 335 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 335 E C 1.999 178.811 176.600 0.353 0.000 0.991 335 E CA 0.354 56.879 56.400 0.209 0.000 0.799 335 E CB -0.194 29.622 29.700 0.194 0.000 0.748 335 E HN 0.276 nan 8.360 nan 0.000 0.449 336 F N 1.473 121.717 119.950 0.490 0.000 2.095 336 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 336 F C 2.462 178.569 175.800 0.511 0.000 1.104 336 F CA 0.930 59.333 58.000 0.673 0.000 1.232 336 F CB 0.188 39.604 39.000 0.693 0.000 0.987 336 F HN -0.073 nan 8.300 nan 0.000 0.475 337 R N -0.308 120.585 120.500 0.654 0.000 2.081 337 R HA -0.178 4.161 4.340 -0.002 0.000 0.235 337 R C 2.420 178.939 176.300 0.364 0.000 1.131 337 R CA 1.419 57.778 56.100 0.432 0.000 0.960 337 R CB -1.300 29.186 30.300 0.310 0.000 0.856 337 R HN 0.263 nan 8.270 nan 0.000 0.436 338 S N 0.503 116.371 115.700 0.279 0.000 2.399 338 S HA -0.142 4.327 4.470 -0.002 0.000 0.231 338 S C 1.999 176.691 174.600 0.153 0.000 1.022 338 S CA 1.100 59.402 58.200 0.171 0.000 0.983 338 S CB -0.013 63.246 63.200 0.097 0.000 0.803 338 S HN 0.114 nan 8.310 nan 0.000 0.480 339 R N 0.251 120.855 120.500 0.173 0.000 2.073 339 R HA 0.085 4.424 4.340 -0.002 0.000 0.234 339 R C 1.777 178.209 176.300 0.220 0.000 1.134 339 R CA 1.847 57.980 56.100 0.055 0.000 0.952 339 R CB -1.109 29.093 30.300 -0.163 0.000 0.850 339 R HN 0.496 nan 8.270 nan 0.000 0.433 340 F N 0.823 120.989 119.950 0.359 0.000 2.365 340 F HA -0.059 4.467 4.527 -0.002 0.000 0.300 340 F C 2.174 178.088 175.800 0.190 0.000 1.090 340 F CA 1.358 59.558 58.000 0.334 0.000 1.408 340 F CB -0.084 39.117 39.000 0.336 0.000 1.060 340 F HN 0.062 nan 8.300 nan 0.000 0.534 341 K N 0.203 120.770 120.400 0.279 0.000 2.057 341 K HA -0.178 4.140 4.320 -0.002 0.000 0.206 341 K C 1.855 178.511 176.600 0.094 0.000 1.050 341 K CA 1.561 57.948 56.287 0.167 0.000 0.935 341 K CB -0.101 32.477 32.500 0.129 0.000 0.715 341 K HN 0.143 nan 8.250 nan 0.000 0.439 342 N N 0.560 119.302 118.700 0.069 0.000 2.223 342 N HA -0.132 4.607 4.740 -0.002 0.000 0.185 342 N C 1.819 177.329 175.510 0.000 0.000 1.016 342 N CA 1.112 54.177 53.050 0.026 0.000 0.863 342 N CB -0.218 38.273 38.487 0.007 0.000 0.983 342 N HN 0.030 nan 8.380 nan 0.000 0.429 343 V N 1.223 121.124 119.914 -0.023 0.000 2.307 343 V HA -0.192 3.926 4.120 -0.002 0.000 0.245 343 V C 2.238 178.309 176.094 -0.040 0.000 1.045 343 V CA 1.787 64.035 62.300 -0.087 0.000 1.024 343 V CB -1.057 30.604 31.823 -0.270 0.000 0.651 343 V HN 0.312 nan 8.190 nan 0.000 0.449 344 T N -0.208 114.360 114.554 0.023 0.000 2.699 344 T HA -0.270 4.079 4.350 -0.002 0.000 0.268 344 T C 2.000 176.715 174.700 0.025 0.000 1.036 344 T CA 1.987 64.118 62.100 0.053 0.000 1.147 344 T CB -0.264 68.667 68.868 0.105 0.000 0.862 344 T HN 0.313 nan 8.240 nan 0.000 0.446 345 K N 1.396 121.804 120.400 0.013 0.000 2.097 345 K HA 0.134 4.453 4.320 -0.002 0.000 0.205 345 K C 1.912 178.490 176.600 -0.037 0.000 1.050 345 K CA 0.993 57.278 56.287 -0.004 0.000 0.938 345 K CB -0.767 31.735 32.500 0.004 0.000 0.718 345 K HN 0.396 nan 8.250 nan 0.000 0.442 346 I N 0.396 120.927 120.570 -0.066 0.000 3.001 346 I HA -0.149 4.020 4.170 -0.002 0.000 0.268 346 I C 1.050 177.078 176.117 -0.149 0.000 1.267 346 I CA 0.467 61.679 61.300 -0.147 0.000 1.472 346 I CB 0.060 37.921 38.000 -0.231 0.000 1.089 346 I HN 0.194 nan 8.210 nan 0.000 0.468 347 M N -0.189 119.359 119.600 -0.087 0.000 2.358 347 M HA -0.177 4.302 4.480 -0.002 0.000 0.264 347 M C 1.289 177.555 176.300 -0.056 0.000 1.064 347 M CA 1.293 56.554 55.300 -0.064 0.000 1.093 347 M CB -1.192 31.406 32.600 -0.003 0.000 1.401 347 M HN 0.174 nan 8.290 nan 0.000 0.440 348 D N -0.571 119.796 120.400 -0.056 0.000 2.350 348 D HA -0.056 4.583 4.640 -0.002 0.000 0.216 348 D C 1.670 177.945 176.300 -0.042 0.000 0.968 348 D CA 0.685 54.653 54.000 -0.054 0.000 0.894 348 D CB -0.124 40.632 40.800 -0.074 0.000 0.909 348 D HN 0.369 nan 8.370 nan 0.000 0.520 349 c N 0.282 118.848 118.600 -0.057 0.000 2.696 349 c HA 0.150 4.719 4.570 -0.002 0.000 0.264 349 c C 0.971 175.183 174.090 0.205 0.000 1.288 349 c CA -0.510 55.848 56.329 0.048 0.000 1.717 349 c CB -0.303 42.058 42.510 -0.249 0.000 1.893 349 c HN -0.033 nan 8.230 nan 0.000 0.577 350 V N 2.272 122.200 119.914 0.023 0.000 2.439 350 V HA 0.016 4.134 4.120 -0.002 0.000 0.271 350 V C 1.235 177.239 176.094 -0.150 0.000 1.040 350 V CA 0.525 62.778 62.300 -0.079 0.000 1.002 350 V CB 0.967 32.654 31.823 -0.228 0.000 1.000 350 V HN 0.376 nan 8.190 nan 0.000 0.477 351 Q N 3.280 123.003 119.800 -0.128 0.000 2.119 351 Q HA -0.090 4.249 4.340 -0.002 0.000 0.201 351 Q C 1.298 177.132 176.000 -0.276 0.000 0.972 351 Q CA 0.965 56.693 55.803 -0.126 0.000 0.847 351 Q CB -0.104 28.630 28.738 -0.007 0.000 0.903 351 Q HN 0.901 nan 8.270 nan 0.000 0.433 352 C N 1.399 120.362 119.300 -0.562 0.000 2.624 352 C HA 0.072 4.531 4.460 -0.002 0.000 0.397 352 C C 1.110 175.849 174.990 -0.418 0.000 1.331 352 C CA -0.926 57.794 59.018 -0.497 0.000 1.716 352 C CB -0.387 26.952 27.740 -0.668 0.000 2.452 352 C HN 0.469 nan 8.230 nan 0.000 0.586 353 D N 3.030 123.165 120.400 -0.443 0.000 2.092 353 D HA -0.121 4.518 4.640 -0.002 0.000 0.193 353 D C 2.223 178.197 176.300 -0.544 0.000 0.994 353 D CA 1.645 55.241 54.000 -0.673 0.000 0.828 353 D CB -0.134 39.875 40.800 -1.318 0.000 0.963 353 D HN 0.728 nan 8.370 nan 0.000 0.450 354 R N -0.061 120.209 120.500 -0.383 0.000 2.120 354 R HA -0.062 4.277 4.340 -0.002 0.000 0.234 354 R C 2.487 178.880 176.300 0.153 0.000 1.123 354 R CA 0.952 57.083 56.100 0.052 0.000 0.975 354 R CB -0.421 29.944 30.300 0.108 0.000 0.866 354 R HN 0.272 nan 8.270 nan 0.000 0.446 355 C N -0.100 119.185 119.300 -0.024 0.000 2.446 355 C HA -0.037 4.422 4.460 -0.002 0.000 0.277 355 C C 2.651 177.648 174.990 0.013 0.000 1.275 355 C CA 0.362 59.377 59.018 -0.006 0.000 1.727 355 C CB -0.873 26.729 27.740 -0.230 0.000 2.010 355 C HN 0.492 nan 8.230 nan 0.000 0.486 356 R N 0.869 121.325 120.500 -0.073 0.000 2.081 356 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 356 R C 2.138 178.478 176.300 0.066 0.000 1.131 356 R CA 1.477 57.564 56.100 -0.021 0.000 0.960 356 R CB -0.475 29.797 30.300 -0.046 0.000 0.856 356 R HN 0.463 nan 8.270 nan 0.000 0.436 357 L N 0.071 121.361 121.223 0.112 0.000 1.989 357 L HA -0.124 4.215 4.340 -0.002 0.000 0.211 357 L C 1.661 178.407 176.870 -0.207 0.000 1.071 357 L CA 1.910 56.767 54.840 0.028 0.000 0.749 357 L CB -0.775 41.339 42.059 0.091 0.000 0.890 357 L HN 0.264 nan 8.230 nan 0.000 0.431 358 W N -0.186 121.130 121.300 0.027 0.000 2.425 358 W HA 0.062 4.721 4.660 -0.002 0.000 0.277 358 W C 2.412 178.962 176.519 0.052 0.000 1.231 358 W CA 1.034 58.368 57.345 -0.019 0.000 1.248 358 W CB -0.679 28.778 29.460 -0.004 0.000 1.117 358 W HN 0.327 nan 8.180 nan 0.000 0.568 359 G N 0.140 109.102 108.800 0.269 0.000 2.394 359 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.215 359 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.215 359 G C 1.678 176.652 174.900 0.124 0.000 1.165 359 G CA 0.701 45.994 45.100 0.323 0.000 0.784 359 G HN -0.014 nan 8.290 nan 0.000 0.535 360 K N 0.342 120.773 120.400 0.052 0.000 2.057 360 K HA 0.057 4.376 4.320 -0.002 0.000 0.207 360 K C 2.463 179.020 176.600 -0.073 0.000 1.049 360 K CA 0.596 56.914 56.287 0.051 0.000 0.931 360 K CB -0.458 32.137 32.500 0.159 0.000 0.714 360 K HN 0.377 nan 8.250 nan 0.000 0.440 361 I N 1.291 121.653 120.570 -0.346 0.000 2.127 361 I HA -0.349 3.820 4.170 -0.002 0.000 0.241 361 I C 2.497 178.410 176.117 -0.340 0.000 1.075 361 I CA 1.534 62.424 61.300 -0.683 0.000 1.334 361 I CB -0.256 37.172 38.000 -0.954 0.000 1.040 361 I HN 0.252 nan 8.210 nan 0.000 0.405 362 Q N -0.069 119.623 119.800 -0.180 0.000 2.123 362 Q HA -0.164 4.175 4.340 -0.002 0.000 0.199 362 Q C 2.262 178.098 176.000 -0.272 0.000 0.966 362 Q CA 2.152 57.809 55.803 -0.244 0.000 0.845 362 Q CB -0.263 28.453 28.738 -0.038 0.000 0.907 362 Q HN 0.649 nan 8.270 nan 0.000 0.439 363 T N -1.765 112.676 114.554 -0.188 0.000 2.788 363 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 363 T C 1.975 176.751 174.700 0.127 0.000 1.044 363 T CA 1.671 63.795 62.100 0.040 0.000 1.139 363 T CB -0.633 68.248 68.868 0.020 0.000 0.867 363 T HN 0.098 nan 8.240 nan 0.000 0.454 364 T N 1.380 115.947 114.554 0.021 0.000 2.821 364 T HA 0.101 4.450 4.350 -0.002 0.000 0.267 364 T C 2.299 176.959 174.700 -0.066 0.000 1.046 364 T CA 1.183 63.302 62.100 0.032 0.000 1.139 364 T CB -1.029 67.864 68.868 0.041 0.000 0.871 364 T HN 0.619 nan 8.240 nan 0.000 0.454 365 G N 0.001 108.686 108.800 -0.193 0.000 2.446 365 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.217 365 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.217 365 G C 1.244 175.952 174.900 -0.319 0.000 1.168 365 G CA 0.553 45.481 45.100 -0.286 0.000 0.771 365 G HN 0.529 nan 8.290 nan 0.000 0.551 366 Y N 1.059 121.249 120.300 -0.184 0.000 2.200 366 Y HA 0.020 4.568 4.550 -0.002 0.000 0.290 366 Y C 3.211 178.828 175.900 -0.472 0.000 1.137 366 Y CA 0.648 58.538 58.100 -0.351 0.000 1.163 366 Y CB -0.109 38.092 38.460 -0.432 0.000 0.988 366 Y HN 0.272 nan 8.280 nan 0.000 0.518 367 A N -0.350 122.379 122.820 -0.151 0.000 1.933 367 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 367 A C 2.210 179.715 177.584 -0.131 0.000 1.175 367 A CA 2.232 54.201 52.037 -0.113 0.000 0.628 367 A CB -1.128 17.940 19.000 0.113 0.000 0.814 367 A HN 0.400 nan 8.150 nan 0.000 0.444 368 T N 0.099 114.588 114.554 -0.109 0.000 2.777 368 T HA 0.054 4.403 4.350 -0.002 0.000 0.266 368 T C 2.246 176.843 174.700 -0.173 0.000 1.040 368 T CA 1.367 63.406 62.100 -0.102 0.000 1.141 368 T CB -0.399 68.429 68.868 -0.068 0.000 0.868 368 T HN 0.586 nan 8.240 nan 0.000 0.444 369 A N 1.271 123.959 122.820 -0.221 0.000 1.902 369 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 369 A C 2.291 179.652 177.584 -0.372 0.000 1.181 369 A CA 1.194 53.072 52.037 -0.265 0.000 0.623 369 A CB -0.840 18.014 19.000 -0.244 0.000 0.818 369 A HN 0.462 nan 8.150 nan 0.000 0.443 370 L N -0.740 120.196 121.223 -0.478 0.000 2.027 370 L HA -0.201 4.138 4.340 -0.002 0.000 0.206 370 L C 2.638 179.111 176.870 -0.662 0.000 1.074 370 L CA 1.969 56.322 54.840 -0.812 0.000 0.745 370 L CB -0.442 41.102 42.059 -0.858 0.000 0.898 370 L HN 0.498 nan 8.230 nan 0.000 0.433 371 K N 0.855 121.069 120.400 -0.310 0.000 2.063 371 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 371 K C 2.040 178.571 176.600 -0.114 0.000 1.048 371 K CA 1.559 57.774 56.287 -0.120 0.000 0.928 371 K CB -0.131 32.336 32.500 -0.054 0.000 0.713 371 K HN 0.193 nan 8.250 nan 0.000 0.442 372 I N 0.986 121.457 120.570 -0.165 0.000 2.113 372 I HA -0.307 3.861 4.170 -0.002 0.000 0.238 372 I C 2.250 178.287 176.117 -0.132 0.000 1.070 372 I CA 1.245 62.462 61.300 -0.138 0.000 1.332 372 I CB -0.257 37.651 38.000 -0.153 0.000 1.044 372 I HN 0.191 nan 8.210 nan 0.000 0.402 373 L N -0.335 120.759 121.223 -0.215 0.000 2.083 373 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 373 L C 2.518 179.404 176.870 0.027 0.000 1.083 373 L CA 1.560 56.303 54.840 -0.160 0.000 0.752 373 L CB -0.595 41.300 42.059 -0.274 0.000 0.899 373 L HN 0.210 nan 8.230 nan 0.000 0.433 374 F N 0.043 119.948 119.950 -0.076 0.000 2.206 374 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 374 F C 2.515 178.299 175.800 -0.027 0.000 1.090 374 F CA 0.609 58.585 58.000 -0.040 0.000 1.323 374 F CB 0.039 39.015 39.000 -0.040 0.000 1.028 374 F HN 0.105 nan 8.300 nan 0.000 0.492 375 E N 0.378 120.669 120.200 0.151 0.000 2.122 375 E HA -0.121 4.228 4.350 -0.002 0.000 0.190 375 E C 2.055 178.665 176.600 0.017 0.000 0.977 375 E CA 0.507 56.947 56.400 0.067 0.000 0.820 375 E CB 0.070 29.787 29.700 0.030 0.000 0.770 375 E HN 0.397 nan 8.360 nan 0.000 0.462 376 I N 1.508 122.069 120.570 -0.014 0.000 2.928 376 I HA -0.196 3.972 4.170 -0.002 0.000 0.266 376 I C 1.974 178.081 176.117 -0.016 0.000 1.234 376 I CA 0.460 61.730 61.300 -0.051 0.000 1.483 376 I CB 0.064 38.013 38.000 -0.085 0.000 1.097 376 I HN 0.062 nan 8.210 nan 0.000 0.455 377 N N 1.561 120.276 118.700 0.025 0.000 2.021 377 N HA -0.262 4.477 4.740 -0.002 0.000 0.198 377 N C 0.794 176.326 175.510 0.037 0.000 1.041 377 N CA 2.182 55.259 53.050 0.045 0.000 0.862 377 N CB -0.073 38.464 38.487 0.083 0.000 1.048 377 N HN 0.295 nan 8.380 nan 0.000 0.427 378 D N -0.491 119.929 120.400 0.034 0.000 2.643 378 D HA 0.262 4.901 4.640 -0.002 0.000 0.244 378 D C -0.782 175.530 176.300 0.020 0.000 1.257 378 D CA -0.091 53.927 54.000 0.029 0.000 0.831 378 D CB 0.407 41.227 40.800 0.033 0.000 1.043 378 D HN 0.340 nan 8.370 nan 0.000 0.488 379 A N 1.247 124.069 122.820 0.003 0.000 2.303 379 A HA 0.434 4.753 4.320 -0.002 0.000 0.317 379 A C 0.145 177.723 177.584 -0.010 0.000 1.149 379 A CA -0.701 51.332 52.037 -0.007 0.000 0.822 379 A CB 0.949 19.927 19.000 -0.036 0.000 1.131 379 A HN 0.051 nan 8.150 nan 0.000 0.493 380 D N 0.838 121.247 120.400 0.015 0.000 2.398 380 D HA 0.176 4.815 4.640 -0.002 0.000 0.247 380 D C 0.685 176.994 176.300 0.015 0.000 1.227 380 D CA -0.424 53.596 54.000 0.033 0.000 0.980 380 D CB 0.438 41.276 40.800 0.063 0.000 1.106 380 D HN 0.412 nan 8.370 nan 0.000 0.493 381 E N -0.525 119.707 120.200 0.054 0.000 2.085 381 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 381 E C 1.675 178.324 176.600 0.080 0.000 0.994 381 E CA 0.729 57.165 56.400 0.060 0.000 0.801 381 E CB -0.486 29.301 29.700 0.144 0.000 0.743 381 E HN 0.560 nan 8.360 nan 0.000 0.453 382 F N 2.000 121.938 119.950 -0.019 0.000 2.126 382 F HA -0.192 4.336 4.527 0.002 0.000 0.299 382 F C 2.317 178.103 175.800 -0.022 0.000 1.096 382 F CA 1.658 59.652 58.000 -0.011 0.000 1.255 382 F CB -0.404 38.588 39.000 -0.013 0.000 0.997 382 F HN -0.069 nan 8.300 nan 0.000 0.479 383 T N 0.255 114.821 114.554 0.019 0.000 2.904 383 T HA -0.140 4.208 4.350 -0.002 0.000 0.267 383 T C 1.936 176.550 174.700 -0.144 0.000 1.059 383 T CA 1.307 63.373 62.100 -0.056 0.000 1.137 383 T CB -0.151 68.726 68.868 0.015 0.000 0.879 383 T HN 0.235 nan 8.240 nan 0.000 0.467 384 K N 1.149 121.387 120.400 -0.270 0.000 2.026 384 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 384 K C 2.559 178.867 176.600 -0.486 0.000 1.048 384 K CA 1.570 57.535 56.287 -0.535 0.000 0.929 384 K CB -0.175 31.677 32.500 -1.081 0.000 0.713 384 K HN 0.424 nan 8.250 nan 0.000 0.439 385 Q N 0.143 119.750 119.800 -0.321 0.000 2.224 385 Q HA -0.203 4.136 4.340 -0.002 0.000 0.203 385 Q C 1.864 177.788 176.000 -0.126 0.000 0.970 385 Q CA 1.917 57.667 55.803 -0.088 0.000 0.865 385 Q CB -0.556 28.200 28.738 0.030 0.000 0.922 385 Q HN 0.466 nan 8.270 nan 0.000 0.445 386 H N 0.422 119.314 119.070 -0.297 0.000 2.333 386 H HA 0.050 4.605 4.556 -0.001 0.000 0.302 386 H C 1.677 176.879 175.328 -0.209 0.000 1.075 386 H CA 1.880 57.754 56.048 -0.290 0.000 1.348 386 H CB -0.229 29.316 29.762 -0.362 0.000 1.393 386 H HN 0.272 nan 8.280 nan 0.000 0.509 387 I N -0.246 120.080 120.570 -0.407 0.000 2.127 387 I HA -0.277 3.892 4.170 -0.002 0.000 0.241 387 I C 2.304 178.260 176.117 -0.268 0.000 1.075 387 I CA 1.418 62.491 61.300 -0.379 0.000 1.334 387 I CB -0.242 37.630 38.000 -0.213 0.000 1.040 387 I HN 0.191 nan 8.210 nan 0.000 0.405 388 V N 0.758 120.564 119.914 -0.179 0.000 2.427 388 V HA -0.170 3.949 4.120 -0.002 0.000 0.248 388 V C 2.513 178.575 176.094 -0.052 0.000 1.051 388 V CA 2.037 64.293 62.300 -0.073 0.000 1.048 388 V CB -1.299 30.534 31.823 0.017 0.000 0.666 388 V HN 0.583 nan 8.190 nan 0.000 0.456 389 G N 0.996 109.742 108.800 -0.091 0.000 2.443 389 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.219 389 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.219 389 G C 1.401 176.236 174.900 -0.108 0.000 1.131 389 G CA 0.857 45.921 45.100 -0.059 0.000 0.775 389 G HN 0.684 nan 8.290 nan 0.000 0.547 390 K N -0.018 120.220 120.400 -0.270 0.000 2.444 390 K HA 0.321 4.640 4.320 -0.002 0.000 0.193 390 K C 0.554 177.135 176.600 -0.033 0.000 1.024 390 K CA -0.352 55.697 56.287 -0.397 0.000 1.077 390 K CB -0.035 32.077 32.500 -0.648 0.000 0.833 390 K HN 0.187 nan 8.250 nan 0.000 0.517 391 L N 2.911 124.153 121.223 0.031 0.000 2.439 391 L HA 0.073 4.412 4.340 -0.002 0.000 0.269 391 L C 0.689 177.703 176.870 0.240 0.000 1.179 391 L CA -0.345 54.568 54.840 0.122 0.000 0.828 391 L CB 0.879 42.987 42.059 0.080 0.000 1.106 391 L HN 0.282 nan 8.230 nan 0.000 0.467 392 T N -1.549 113.165 114.554 0.266 0.000 2.902 392 T HA 0.166 4.515 4.350 -0.002 0.000 0.280 392 T C 0.823 175.615 174.700 0.152 0.000 0.992 392 T CA -0.850 61.390 62.100 0.233 0.000 1.015 392 T CB 1.599 70.636 68.868 0.283 0.000 1.044 392 T HN 0.655 nan 8.240 nan 0.000 0.520 393 K N 0.037 120.459 120.400 0.035 0.000 2.097 393 K HA -0.204 4.115 4.320 -0.002 0.000 0.206 393 K C 1.879 178.486 176.600 0.013 0.000 1.049 393 K CA 1.202 57.451 56.287 -0.062 0.000 0.933 393 K CB -0.492 31.839 32.500 -0.281 0.000 0.717 393 K HN 0.718 nan 8.250 nan 0.000 0.442 394 Y N 2.025 122.278 120.300 -0.078 0.000 2.081 394 Y HA -0.277 4.272 4.550 -0.002 0.000 0.280 394 Y C 1.711 177.703 175.900 0.153 0.000 1.163 394 Y CA 2.347 60.447 58.100 0.000 0.000 1.135 394 Y CB -0.141 38.382 38.460 0.103 0.000 0.970 394 Y HN 0.223 nan 8.280 nan 0.000 0.498 395 E N -0.421 119.926 120.200 0.245 0.000 2.106 395 E HA -0.206 4.142 4.350 -0.002 0.000 0.192 395 E C 2.051 178.700 176.600 0.082 0.000 0.984 395 E CA 1.173 57.649 56.400 0.126 0.000 0.806 395 E CB -0.342 29.464 29.700 0.177 0.000 0.750 395 E HN 0.430 nan 8.360 nan 0.000 0.458 396 L N 1.120 122.424 121.223 0.134 0.000 2.056 396 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 396 L C 2.006 179.037 176.870 0.269 0.000 1.078 396 L CA 1.461 56.418 54.840 0.195 0.000 0.749 396 L CB -0.210 42.008 42.059 0.264 0.000 0.901 396 L HN 0.107 nan 8.230 nan 0.000 0.433 397 I N -0.501 120.223 120.570 0.255 0.000 2.179 397 I HA -0.318 3.851 4.170 -0.002 0.000 0.242 397 I C 2.601 178.796 176.117 0.130 0.000 1.088 397 I CA 1.255 62.748 61.300 0.323 0.000 1.357 397 I CB -0.689 37.450 38.000 0.231 0.000 1.051 397 I HN 0.353 nan 8.210 nan 0.000 0.409 398 A N 0.644 123.478 122.820 0.023 0.000 1.908 398 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 398 A C 2.260 179.764 177.584 -0.134 0.000 1.181 398 A CA 1.740 53.686 52.037 -0.151 0.000 0.627 398 A CB -0.858 18.037 19.000 -0.174 0.000 0.818 398 A HN 0.388 nan 8.150 nan 0.000 0.445 399 L N -1.061 120.119 121.223 -0.072 0.000 2.017 399 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 399 L C 2.263 179.094 176.870 -0.064 0.000 1.073 399 L CA 1.986 56.766 54.840 -0.101 0.000 0.745 399 L CB -0.570 41.444 42.059 -0.074 0.000 0.894 399 L HN 0.343 nan 8.230 nan 0.000 0.432 400 L N -0.890 120.325 121.223 -0.014 0.000 2.093 400 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 400 L C 2.464 179.338 176.870 0.006 0.000 1.085 400 L CA 1.602 56.423 54.840 -0.031 0.000 0.755 400 L CB -0.739 41.188 42.059 -0.219 0.000 0.904 400 L HN 0.356 nan 8.230 nan 0.000 0.435 401 Q N -1.053 118.751 119.800 0.006 0.000 2.167 401 Q HA -0.128 4.210 4.340 -0.002 0.000 0.202 401 Q C 2.108 178.153 176.000 0.075 0.000 0.970 401 Q CA 1.905 57.744 55.803 0.061 0.000 0.855 401 Q CB -0.493 28.261 28.738 0.027 0.000 0.911 401 Q HN 0.510 nan 8.270 nan 0.000 0.438 402 T N 1.088 115.629 114.554 -0.021 0.000 2.777 402 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 402 T C 1.422 176.126 174.700 0.006 0.000 1.040 402 T CA 0.821 62.873 62.100 -0.080 0.000 1.141 402 T CB -0.330 68.337 68.868 -0.335 0.000 0.868 402 T HN 0.180 nan 8.240 nan 0.000 0.444 403 F N 2.176 122.038 119.950 -0.146 0.000 2.171 403 F HA 0.066 4.592 4.527 -0.001 0.000 0.300 403 F C 2.346 178.120 175.800 -0.044 0.000 1.090 403 F CA 0.891 58.809 58.000 -0.136 0.000 1.293 403 F CB -0.948 37.943 39.000 -0.183 0.000 1.013 403 F HN 0.168 nan 8.300 nan 0.000 0.486 404 G N 0.239 109.003 108.800 -0.060 0.000 2.422 404 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 404 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 404 G C 1.861 176.724 174.900 -0.061 0.000 1.146 404 G CA 0.390 45.425 45.100 -0.107 0.000 0.769 404 G HN 0.152 nan 8.290 nan 0.000 0.547 405 R N 0.057 120.555 120.500 -0.003 0.000 2.092 405 R HA 0.143 4.482 4.340 -0.002 0.000 0.231 405 R C 2.621 179.008 176.300 0.144 0.000 1.119 405 R CA 0.476 56.605 56.100 0.048 0.000 0.970 405 R CB -0.946 29.316 30.300 -0.063 0.000 0.864 405 R HN 0.409 nan 8.270 nan 0.000 0.440 406 L N 0.120 121.391 121.223 0.079 0.000 2.109 406 L HA -0.080 4.258 4.340 -0.002 0.000 0.207 406 L C 2.552 179.446 176.870 0.041 0.000 1.086 406 L CA 1.202 56.118 54.840 0.127 0.000 0.760 406 L CB -0.456 41.741 42.059 0.229 0.000 0.910 406 L HN 0.161 nan 8.230 nan 0.000 0.437 407 S N -0.059 115.588 115.700 -0.089 0.000 2.368 407 S HA -0.254 4.215 4.470 -0.002 0.000 0.225 407 S C 1.947 176.459 174.600 -0.147 0.000 1.030 407 S CA 1.774 59.894 58.200 -0.134 0.000 0.999 407 S CB -0.041 62.981 63.200 -0.296 0.000 0.844 407 S HN 0.447 nan 8.310 nan 0.000 0.459 408 E N 0.512 120.648 120.200 -0.106 0.000 2.106 408 E HA -0.033 4.316 4.350 -0.002 0.000 0.192 408 E C 2.091 178.576 176.600 -0.192 0.000 0.984 408 E CA 1.348 57.661 56.400 -0.144 0.000 0.806 408 E CB -0.292 29.341 29.700 -0.112 0.000 0.750 408 E HN 0.504 nan 8.360 nan 0.000 0.458 409 S N 0.185 115.830 115.700 -0.092 0.000 2.368 409 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 409 S C 1.762 176.282 174.600 -0.134 0.000 1.029 409 S CA 0.949 59.108 58.200 -0.069 0.000 0.988 409 S CB -0.155 63.092 63.200 0.078 0.000 0.838 409 S HN 0.294 nan 8.310 nan 0.000 0.462 410 I N 1.645 122.069 120.570 -0.243 0.000 2.226 410 I HA -0.106 4.063 4.170 -0.002 0.000 0.245 410 I C 2.583 178.567 176.117 -0.221 0.000 1.100 410 I CA 1.349 62.432 61.300 -0.361 0.000 1.374 410 I CB -1.359 36.270 38.000 -0.618 0.000 1.057 410 I HN 0.285 nan 8.210 nan 0.000 0.413 411 E N 1.301 121.377 120.200 -0.207 0.000 2.110 411 E HA -0.149 4.199 4.350 -0.002 0.000 0.193 411 E C 2.294 178.772 176.600 -0.202 0.000 0.988 411 E CA 1.643 57.936 56.400 -0.179 0.000 0.804 411 E CB -0.061 29.535 29.700 -0.173 0.000 0.745 411 E HN 0.284 nan 8.360 nan 0.000 0.458 412 S N -0.678 114.888 115.700 -0.223 0.000 2.368 412 S HA -0.128 4.341 4.470 -0.002 0.000 0.225 412 S C 2.005 176.455 174.600 -0.250 0.000 1.030 412 S CA 1.119 59.143 58.200 -0.293 0.000 0.999 412 S CB -0.318 62.761 63.200 -0.202 0.000 0.844 412 S HN 0.170 nan 8.310 nan 0.000 0.459 413 V N 3.131 122.988 119.914 -0.095 0.000 2.287 413 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 413 V C 2.154 178.231 176.094 -0.028 0.000 1.053 413 V CA 1.646 63.947 62.300 0.002 0.000 1.027 413 V CB -0.798 31.115 31.823 0.149 0.000 0.646 413 V HN 0.443 nan 8.190 nan 0.000 0.447 414 N N -0.315 118.355 118.700 -0.050 0.000 2.084 414 N HA -0.173 4.566 4.740 -0.002 0.000 0.190 414 N C 1.818 177.275 175.510 -0.089 0.000 1.030 414 N CA 1.629 54.657 53.050 -0.037 0.000 0.849 414 N CB -0.487 37.972 38.487 -0.048 0.000 1.012 414 N HN 0.347 nan 8.380 nan 0.000 0.423 415 M N 0.131 119.613 119.600 -0.197 0.000 2.080 415 M HA -0.093 4.385 4.480 -0.002 0.000 0.260 415 M C 1.612 177.743 176.300 -0.282 0.000 1.068 415 M CA 1.434 56.567 55.300 -0.279 0.000 1.109 415 M CB -0.758 31.585 32.600 -0.429 0.000 1.342 415 M HN 0.042 nan 8.290 nan 0.000 0.405 416 F N 0.578 120.342 119.950 -0.310 0.000 2.234 416 F HA -0.197 4.329 4.527 -0.002 0.000 0.299 416 F C 2.426 178.156 175.800 -0.117 0.000 1.087 416 F CA 1.196 58.984 58.000 -0.354 0.000 1.340 416 F CB -0.243 38.154 39.000 -1.005 0.000 1.031 416 F HN 0.303 nan 8.300 nan 0.000 0.500 417 E N 0.442 120.704 120.200 0.105 0.000 2.110 417 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 417 E C 1.960 178.660 176.600 0.166 0.000 0.988 417 E CA 1.186 57.678 56.400 0.154 0.000 0.804 417 E CB 0.072 29.837 29.700 0.109 0.000 0.745 417 E HN 0.338 nan 8.360 nan 0.000 0.458 418 K N -0.349 120.099 120.400 0.079 0.000 2.103 418 K HA -0.043 4.276 4.320 -0.002 0.000 0.204 418 K C 2.064 178.702 176.600 0.063 0.000 1.052 418 K CA 1.111 57.428 56.287 0.051 0.000 0.945 418 K CB 0.025 32.522 32.500 -0.006 0.000 0.722 418 K HN 0.147 nan 8.250 nan 0.000 0.443 419 M N -0.661 118.988 119.600 0.081 0.000 2.175 419 M HA -0.162 4.317 4.480 -0.002 0.000 0.264 419 M C 1.997 178.384 176.300 0.146 0.000 1.063 419 M CA 1.409 56.767 55.300 0.097 0.000 1.119 419 M CB -0.271 32.413 32.600 0.140 0.000 1.377 419 M HN 0.144 nan 8.290 nan 0.000 0.415 420 Y N 1.086 121.432 120.300 0.077 0.000 2.145 420 Y HA -0.148 4.401 4.550 -0.002 0.000 0.286 420 Y C 2.291 178.212 175.900 0.036 0.000 1.145 420 Y CA 1.805 59.946 58.100 0.067 0.000 1.148 420 Y CB -0.929 37.585 38.460 0.090 0.000 0.981 420 Y HN 0.164 nan 8.280 nan 0.000 0.507 421 G N 0.581 109.429 108.800 0.080 0.000 2.446 421 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.217 421 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.217 421 G C 1.501 176.354 174.900 -0.079 0.000 1.168 421 G CA 1.268 46.352 45.100 -0.027 0.000 0.771 421 G HN 0.565 nan 8.290 nan 0.000 0.551 422 K N -0.215 120.162 120.400 -0.037 0.000 2.525 422 K HA 0.198 4.517 4.320 -0.002 0.000 0.192 422 K C 2.167 178.729 176.600 -0.063 0.000 1.029 422 K CA -0.009 56.252 56.287 -0.043 0.000 1.029 422 K CB 0.121 32.609 32.500 -0.020 0.000 0.814 422 K HN 0.053 nan 8.250 nan 0.000 0.503 423 R N 0.969 121.408 120.500 -0.102 0.000 2.055 423 R HA 0.116 4.455 4.340 -0.002 0.000 0.221 423 R C 1.973 178.178 176.300 -0.159 0.000 1.154 423 R CA 0.741 56.772 56.100 -0.115 0.000 0.975 423 R CB -0.572 29.655 30.300 -0.121 0.000 0.869 423 R HN 0.193 nan 8.270 nan 0.000 0.437 424 L N 1.141 122.206 121.223 -0.263 0.000 2.265 424 L HA -0.065 4.274 4.340 -0.002 0.000 0.215 424 L C 2.282 179.070 176.870 -0.136 0.000 1.117 424 L CA 1.119 55.822 54.840 -0.228 0.000 0.782 424 L CB -0.532 41.337 42.059 -0.317 0.000 0.914 424 L HN 0.106 nan 8.230 nan 0.000 0.441 425 L N -0.969 120.185 121.223 -0.114 0.000 2.156 425 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 425 L C 1.838 178.672 176.870 -0.059 0.000 1.095 425 L CA 0.645 55.440 54.840 -0.074 0.000 0.770 425 L CB -0.343 41.681 42.059 -0.059 0.000 0.914 425 L HN 0.240 nan 8.230 nan 0.000 0.439 426 E N 0.443 120.606 120.200 -0.062 0.000 2.476 426 E HA 0.095 4.444 4.350 -0.002 0.000 0.191 426 E C 0.366 176.938 176.600 -0.048 0.000 1.064 426 E CA 0.200 56.572 56.400 -0.047 0.000 0.866 426 E CB 0.244 29.919 29.700 -0.042 0.000 0.952 426 E HN 0.464 nan 8.360 nan 0.000 0.492 427 R N 0.000 120.465 120.500 -0.058 0.000 2.786 427 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 427 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 427 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 427 R HN 0.000 nan 8.270 nan 0.000 0.535