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 3mtg_1_B DATA FIRST_RESID 101 DATA SEQUENCE GSSNFCVKNI KQAEFGRREI EIAEQDMSAL ISLRKRAQGE KPLAGAKIVG DATA SEQUENCE CTHITAQTAV LIETLCALGA QCRWSACNIY STQNEVAAAL AEAGVAVFAW DATA SEQUENCE KGESEDDFWW CIDRCVNMXX XQANMILDDG GDLTHWVYKK YPNVFKKIRG DATA SEQUENCE IVEESVTGVH RLYQLSKAGK LCVPAMNVND SVTKQKFDNL YCCRESILDG DATA SEQUENCE LKRTTDVMFG GKQVVVCGYG EVGKGCCAAL KALGAIVYIT EIDPICALQA DATA SEQUENCE CMDGFRVVKL NEVIRQVDVV ITCTGNKNVV TREHLDRMKN SCIVCNMGHS DATA SEQUENCE NTEIDVTSLR TPELTWERVR SQVDHVIWPD GKRVVLLAEG RLLNXXXXTV DATA SEQUENCE PTFVLSITAT TQALALIELY NAPEGRYKQD VYLLPKKMDE YVASLHLPSF DATA SEQUENCE DAHLTELADD QAKYLGLNKN GPFKPNYYRY 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 101 G C 0.000 174.955 174.900 0.092 0.000 0.946 101 G CA 0.000 45.136 45.100 0.060 0.000 0.502 102 S N 0.324 116.103 115.700 0.133 0.000 2.488 102 S HA 0.463 4.933 4.470 -0.001 0.000 0.278 102 S C 1.329 176.150 174.600 0.368 0.000 1.259 102 S CA 0.570 58.911 58.200 0.235 0.000 1.061 102 S CB 1.490 64.802 63.200 0.188 0.000 0.910 102 S HN 0.963 nan 8.310 nan 0.000 0.491 103 S N 3.632 119.497 115.700 0.274 0.000 2.931 103 S HA 0.144 4.613 4.470 -0.001 0.000 0.251 103 S C 0.565 175.179 174.600 0.022 0.000 1.078 103 S CA -0.266 57.984 58.200 0.084 0.000 0.835 103 S CB -0.173 63.063 63.200 0.060 0.000 0.798 103 S HN 0.568 nan 8.310 nan 0.000 0.495 104 N N 2.243 121.058 118.700 0.191 0.000 2.543 104 N HA 0.308 5.047 4.740 -0.001 0.000 0.289 104 N C -0.899 174.752 175.510 0.235 0.000 1.223 104 N CA 0.174 53.350 53.050 0.209 0.000 1.080 104 N CB -1.279 37.321 38.487 0.187 0.000 1.450 104 N HN 0.603 nan 8.380 nan 0.000 0.501 105 F N -0.808 119.123 119.950 -0.032 0.000 2.952 105 F HA 0.363 4.890 4.527 -0.001 0.000 0.329 105 F C -1.629 174.211 175.800 0.067 0.000 1.137 105 F CA -1.460 56.353 58.000 -0.311 0.000 0.889 105 F CB 0.564 39.441 39.000 -0.205 0.000 1.335 105 F HN 0.030 nan 8.300 nan 0.000 0.449 106 C N 3.829 123.296 119.300 0.278 0.000 3.171 106 C HA 0.769 5.229 4.460 -0.001 0.000 0.336 106 C C -0.919 174.372 174.990 0.501 0.000 1.035 106 C CA 0.131 59.407 59.018 0.429 0.000 1.361 106 C CB -0.325 27.918 27.740 0.837 0.000 1.804 106 C HN 1.215 nan 8.230 nan 0.000 0.535 107 V N 2.672 122.815 119.914 0.381 0.000 3.158 107 V HA 0.705 4.824 4.120 -0.001 0.000 0.311 107 V C 0.037 176.195 176.094 0.106 0.000 1.181 107 V CA -0.858 61.629 62.300 0.311 0.000 1.054 107 V CB 1.968 33.964 31.823 0.288 0.000 1.085 107 V HN 0.669 nan 8.190 nan 0.000 0.446 108 K N 0.538 120.971 120.400 0.056 0.000 2.684 108 K HA 0.265 4.584 4.320 -0.001 0.000 0.215 108 K C 0.373 176.997 176.600 0.040 0.000 1.073 108 K CA -0.314 55.956 56.287 -0.028 0.000 1.197 108 K CB -0.357 32.092 32.500 -0.085 0.000 0.955 108 K HN 0.610 nan 8.250 nan 0.000 0.473 109 N N 2.046 120.804 118.700 0.097 0.000 2.223 109 N HA -0.126 4.614 4.740 -0.001 0.000 0.271 109 N C -0.667 174.881 175.510 0.064 0.000 1.315 109 N CA 0.295 53.399 53.050 0.089 0.000 0.835 109 N CB 0.182 38.741 38.487 0.120 0.000 1.066 109 N HN 0.451 nan 8.380 nan 0.000 0.486 110 I N 1.829 122.426 120.570 0.045 0.000 2.954 110 I HA 0.238 4.408 4.170 -0.001 0.000 0.312 110 I C 1.023 177.157 176.117 0.029 0.000 1.391 110 I CA -0.192 61.126 61.300 0.030 0.000 0.906 110 I CB 0.268 38.277 38.000 0.015 0.000 2.079 110 I HN 0.583 nan 8.210 nan 0.000 0.618 111 K N 1.754 122.172 120.400 0.031 0.000 3.130 111 K HA -0.275 4.045 4.320 -0.001 0.000 0.282 111 K C 0.972 177.595 176.600 0.039 0.000 1.145 111 K CA 2.006 58.308 56.287 0.025 0.000 0.831 111 K CB -2.973 29.539 32.500 0.020 0.000 1.226 111 K HN 0.742 nan 8.250 nan 0.000 0.478 112 Q N -1.275 118.557 119.800 0.053 0.000 2.364 112 Q HA 0.139 4.478 4.340 -0.001 0.000 0.207 112 Q C 2.706 178.759 176.000 0.087 0.000 0.970 112 Q CA 0.987 56.852 55.803 0.103 0.000 0.888 112 Q CB -0.075 28.730 28.738 0.111 0.000 0.951 112 Q HN 0.948 nan 8.270 nan 0.000 0.469 113 A N 1.300 124.129 122.820 0.015 0.000 1.978 113 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 113 A C 1.875 179.445 177.584 -0.023 0.000 1.170 113 A CA 1.230 53.246 52.037 -0.034 0.000 0.636 113 A CB -0.150 18.806 19.000 -0.073 0.000 0.810 113 A HN 0.226 nan 8.150 nan 0.000 0.448 114 E N -1.184 119.027 120.200 0.019 0.000 2.072 114 E HA -0.126 4.224 4.350 -0.001 0.000 0.190 114 E C 1.765 178.399 176.600 0.057 0.000 0.982 114 E CA 1.170 57.586 56.400 0.027 0.000 0.803 114 E CB -0.394 29.330 29.700 0.040 0.000 0.755 114 E HN 0.750 nan 8.360 nan 0.000 0.453 115 F N 1.393 121.327 119.950 -0.027 0.000 2.234 115 F HA 0.119 4.645 4.527 -0.001 0.000 0.296 115 F C 2.131 177.916 175.800 -0.026 0.000 1.089 115 F CA 1.425 59.411 58.000 -0.022 0.000 1.343 115 F CB -0.519 38.472 39.000 -0.015 0.000 1.040 115 F HN -0.038 nan 8.300 nan 0.000 0.498 116 G N 0.469 109.140 108.800 -0.215 0.000 2.476 116 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.218 116 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.218 116 G C 1.758 176.482 174.900 -0.294 0.000 1.164 116 G CA 1.029 45.959 45.100 -0.283 0.000 0.768 116 G HN 0.337 nan 8.290 nan 0.000 0.560 117 R N 0.245 120.625 120.500 -0.201 0.000 2.148 117 R HA 0.131 4.471 4.340 -0.001 0.000 0.227 117 R C 2.622 178.810 176.300 -0.185 0.000 1.103 117 R CA 0.853 56.852 56.100 -0.168 0.000 0.983 117 R CB -0.258 29.971 30.300 -0.119 0.000 0.874 117 R HN 0.322 nan 8.270 nan 0.000 0.451 118 R N -0.215 120.149 120.500 -0.226 0.000 2.115 118 R HA -0.044 4.296 4.340 -0.001 0.000 0.230 118 R C 1.565 177.716 176.300 -0.250 0.000 1.111 118 R CA 1.178 57.158 56.100 -0.199 0.000 0.976 118 R CB 0.017 30.232 30.300 -0.142 0.000 0.870 118 R HN 0.172 nan 8.270 nan 0.000 0.445 119 E N 0.397 120.359 120.200 -0.398 0.000 2.216 119 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 119 E C 1.907 178.387 176.600 -0.200 0.000 0.988 119 E CA 0.760 56.969 56.400 -0.319 0.000 0.834 119 E CB 0.121 29.562 29.700 -0.431 0.000 0.772 119 E HN 0.379 nan 8.360 nan 0.000 0.479 120 I N 0.786 121.240 120.570 -0.195 0.000 2.353 120 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 120 I C 2.150 178.193 176.117 -0.123 0.000 1.119 120 I CA 0.880 62.092 61.300 -0.147 0.000 1.417 120 I CB -0.140 37.771 38.000 -0.148 0.000 1.078 120 I HN 0.013 nan 8.210 nan 0.000 0.421 121 E N 1.029 121.157 120.200 -0.121 0.000 2.118 121 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 121 E C 2.222 178.773 176.600 -0.082 0.000 0.992 121 E CA 1.352 57.695 56.400 -0.095 0.000 0.804 121 E CB -0.065 29.582 29.700 -0.087 0.000 0.741 121 E HN 0.483 nan 8.360 nan 0.000 0.458 122 I N 0.583 121.102 120.570 -0.086 0.000 2.252 122 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 122 I C 2.469 178.547 176.117 -0.066 0.000 1.102 122 I CA 0.899 62.160 61.300 -0.067 0.000 1.385 122 I CB -0.263 37.700 38.000 -0.062 0.000 1.064 122 I HN 0.086 nan 8.210 nan 0.000 0.414 123 A N 0.454 123.227 122.820 -0.079 0.000 1.902 123 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 123 A C 2.233 179.769 177.584 -0.081 0.000 1.181 123 A CA 1.664 53.656 52.037 -0.076 0.000 0.623 123 A CB -0.625 18.324 19.000 -0.085 0.000 0.818 123 A HN 0.423 nan 8.150 nan 0.000 0.443 124 E N -0.443 119.705 120.200 -0.088 0.000 2.118 124 E HA -0.255 4.094 4.350 -0.001 0.000 0.195 124 E C 2.258 178.809 176.600 -0.081 0.000 0.992 124 E CA 1.456 57.802 56.400 -0.090 0.000 0.804 124 E CB -0.189 29.458 29.700 -0.088 0.000 0.741 124 E HN 0.729 nan 8.360 nan 0.000 0.458 125 Q N 0.187 119.946 119.800 -0.068 0.000 2.167 125 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 125 Q C 1.262 177.228 176.000 -0.056 0.000 0.970 125 Q CA 1.052 56.820 55.803 -0.058 0.000 0.855 125 Q CB 0.165 28.875 28.738 -0.046 0.000 0.911 125 Q HN 0.251 nan 8.270 nan 0.000 0.438 126 D N -0.153 120.214 120.400 -0.055 0.000 2.333 126 D HA -0.004 4.636 4.640 -0.001 0.000 0.208 126 D C 0.831 177.090 176.300 -0.068 0.000 0.984 126 D CA 0.621 54.596 54.000 -0.043 0.000 0.873 126 D CB 0.330 41.113 40.800 -0.028 0.000 0.935 126 D HN 0.361 nan 8.370 nan 0.000 0.521 127 M N -0.279 119.260 119.600 -0.102 0.000 2.944 127 M HA 0.321 4.800 4.480 -0.001 0.000 0.235 127 M C 0.573 176.769 176.300 -0.174 0.000 1.188 127 M CA -0.385 54.824 55.300 -0.152 0.000 0.688 127 M CB 1.087 33.599 32.600 -0.146 0.000 1.406 127 M HN -0.274 nan 8.290 nan 0.000 0.479 128 S N -0.190 115.411 115.700 -0.166 0.000 2.537 128 S HA 0.002 4.472 4.470 -0.001 0.000 0.240 128 S C 1.628 176.097 174.600 -0.218 0.000 0.981 128 S CA 0.821 58.925 58.200 -0.158 0.000 0.948 128 S CB -0.299 62.829 63.200 -0.120 0.000 0.759 128 S HN 0.726 nan 8.310 nan 0.000 0.531 129 A N 1.878 124.496 122.820 -0.336 0.000 1.897 129 A HA 0.271 4.590 4.320 -0.001 0.000 0.215 129 A C 2.204 179.579 177.584 -0.348 0.000 1.181 129 A CA 0.874 52.618 52.037 -0.488 0.000 0.620 129 A CB -0.618 17.774 19.000 -1.012 0.000 0.821 129 A HN 0.525 nan 8.150 nan 0.000 0.443 130 L N -0.939 120.125 121.223 -0.265 0.000 2.109 130 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 130 L C 2.339 179.118 176.870 -0.151 0.000 1.086 130 L CA 0.851 55.577 54.840 -0.190 0.000 0.760 130 L CB -0.301 41.665 42.059 -0.156 0.000 0.910 130 L HN 0.338 nan 8.230 nan 0.000 0.437 131 I N -0.931 119.554 120.570 -0.142 0.000 2.394 131 I HA -0.250 3.920 4.170 -0.001 0.000 0.251 131 I C 2.525 178.585 176.117 -0.095 0.000 1.136 131 I CA 0.987 62.222 61.300 -0.108 0.000 1.425 131 I CB -0.071 37.869 38.000 -0.100 0.000 1.079 131 I HN 0.100 nan 8.210 nan 0.000 0.425 132 S N 0.365 115.997 115.700 -0.115 0.000 2.355 132 S HA -0.142 4.328 4.470 -0.001 0.000 0.222 132 S C 1.913 176.472 174.600 -0.067 0.000 1.031 132 S CA 1.120 59.268 58.200 -0.087 0.000 0.993 132 S CB -0.424 62.712 63.200 -0.108 0.000 0.859 132 S HN 0.341 nan 8.310 nan 0.000 0.453 133 L N 2.164 123.320 121.223 -0.112 0.000 2.046 133 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 133 L C 2.283 179.132 176.870 -0.036 0.000 1.077 133 L CA 1.688 56.476 54.840 -0.086 0.000 0.747 133 L CB -0.537 41.420 42.059 -0.169 0.000 0.896 133 L HN 0.133 nan 8.230 nan 0.000 0.432 134 R N -0.334 120.131 120.500 -0.059 0.000 2.080 134 R HA -0.227 4.112 4.340 -0.001 0.000 0.236 134 R C 2.478 178.762 176.300 -0.027 0.000 1.137 134 R CA 2.087 58.159 56.100 -0.046 0.000 0.943 134 R CB -0.280 29.981 30.300 -0.065 0.000 0.846 134 R HN 0.390 nan 8.270 nan 0.000 0.431 135 K N -0.182 120.201 120.400 -0.028 0.000 2.009 135 K HA -0.214 4.105 4.320 -0.001 0.000 0.210 135 K C 2.523 179.126 176.600 0.006 0.000 1.049 135 K CA 2.128 58.406 56.287 -0.015 0.000 0.929 135 K CB -0.165 32.324 32.500 -0.020 0.000 0.714 135 K HN 0.143 nan 8.250 nan 0.000 0.440 136 R N 0.407 120.922 120.500 0.025 0.000 2.073 136 R HA -0.008 4.331 4.340 -0.001 0.000 0.234 136 R C 2.248 178.583 176.300 0.058 0.000 1.134 136 R CA 1.831 57.966 56.100 0.057 0.000 0.952 136 R CB -1.516 28.857 30.300 0.122 0.000 0.850 136 R HN 0.478 nan 8.270 nan 0.000 0.433 137 A N 0.063 122.920 122.820 0.062 0.000 2.208 137 A HA 0.168 4.487 4.320 -0.001 0.000 0.209 137 A C 1.347 178.948 177.584 0.029 0.000 1.161 137 A CA 0.290 52.361 52.037 0.057 0.000 0.782 137 A CB -0.050 18.992 19.000 0.070 0.000 0.816 137 A HN 0.664 nan 8.150 nan 0.000 0.477 138 Q N -1.533 118.276 119.800 0.015 0.000 2.392 138 Q HA 0.409 4.749 4.340 -0.001 0.000 0.262 138 Q C 1.319 177.323 176.000 0.007 0.000 1.003 138 Q CA 1.414 57.219 55.803 0.004 0.000 0.888 138 Q CB 0.502 29.237 28.738 -0.005 0.000 1.260 138 Q HN 0.753 nan 8.270 nan 0.000 0.435 139 G N 1.919 110.722 108.800 0.005 0.000 2.729 139 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.216 139 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.216 139 G C 0.852 175.758 174.900 0.011 0.000 1.252 139 G CA 0.414 45.517 45.100 0.006 0.000 0.751 139 G HN 0.677 nan 8.290 nan 0.000 0.527 140 E N 0.753 120.962 120.200 0.015 0.000 2.106 140 E HA 0.142 4.491 4.350 -0.001 0.000 0.192 140 E C 0.856 177.473 176.600 0.028 0.000 0.984 140 E CA 0.812 57.224 56.400 0.020 0.000 0.806 140 E CB -0.057 29.657 29.700 0.023 0.000 0.750 140 E HN 0.448 nan 8.360 nan 0.000 0.458 141 K N 0.118 120.534 120.400 0.027 0.000 4.387 141 K HA -0.126 4.194 4.320 -0.001 0.000 0.290 141 K C -2.221 174.412 176.600 0.056 0.000 0.936 141 K CA 0.411 56.717 56.287 0.031 0.000 0.890 141 K CB -0.307 32.209 32.500 0.027 0.000 1.617 141 K HN 0.192 nan 8.250 nan 0.000 0.437 142 P HA -0.084 nan 4.420 nan 0.000 0.237 142 P C 0.265 177.655 177.300 0.149 0.000 1.178 142 P CA 0.905 64.068 63.100 0.106 0.000 0.766 142 P CB 0.329 32.084 31.700 0.092 0.000 0.876 143 L N -1.025 120.219 121.223 0.035 0.000 3.066 143 L HA 0.384 4.724 4.340 -0.001 0.000 0.265 143 L C 0.697 177.502 176.870 -0.108 0.000 1.232 143 L CA -0.728 54.020 54.840 -0.154 0.000 1.031 143 L CB 0.006 41.953 42.059 -0.187 0.000 1.379 143 L HN -0.202 nan 8.230 nan 0.000 0.563 144 A N 0.403 123.262 122.820 0.064 0.000 2.515 144 A HA 0.417 4.737 4.320 -0.001 0.000 0.263 144 A C 1.470 179.133 177.584 0.131 0.000 1.096 144 A CA 0.919 53.002 52.037 0.076 0.000 0.769 144 A CB -0.374 18.679 19.000 0.088 0.000 1.040 144 A HN 0.692 nan 8.150 nan 0.000 0.505 145 G N 1.573 110.411 108.800 0.064 0.000 2.253 145 G HA2 0.093 4.052 3.960 -0.001 0.000 0.251 145 G HA3 0.093 4.052 3.960 -0.001 0.000 0.251 145 G C 0.722 175.655 174.900 0.056 0.000 0.998 145 G CA 0.354 45.510 45.100 0.093 0.000 0.621 145 G HN 2.282 nan 8.290 nan 0.000 0.524 146 A N 0.602 123.328 122.820 -0.157 0.000 2.566 146 A HA 0.462 4.781 4.320 -0.001 0.000 0.245 146 A C 0.623 178.126 177.584 -0.135 0.000 1.056 146 A CA 1.000 52.800 52.037 -0.395 0.000 0.757 146 A CB 0.092 18.553 19.000 -0.899 0.000 0.979 146 A HN 0.427 nan 8.150 nan 0.000 0.508 147 K N 3.234 123.606 120.400 -0.047 0.000 2.419 147 K HA 0.349 4.669 4.320 -0.001 0.000 0.244 147 K C -0.789 175.805 176.600 -0.009 0.000 1.045 147 K CA -0.051 56.233 56.287 -0.005 0.000 1.004 147 K CB 0.565 33.076 32.500 0.019 0.000 1.376 147 K HN 0.743 nan 8.250 nan 0.000 0.460 148 I N -0.429 120.144 120.570 0.005 0.000 2.365 148 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 148 I C -0.069 176.042 176.117 -0.010 0.000 1.004 148 I CA -1.069 60.236 61.300 0.008 0.000 1.311 148 I CB 1.225 39.275 38.000 0.084 0.000 1.401 148 I HN -0.047 nan 8.210 nan 0.000 0.491 149 V N 5.859 125.696 119.914 -0.128 0.000 2.311 149 V HA 0.614 4.734 4.120 -0.001 0.000 0.275 149 V C 0.719 176.503 176.094 -0.518 0.000 1.022 149 V CA -0.226 61.941 62.300 -0.222 0.000 0.830 149 V CB 0.957 32.700 31.823 -0.133 0.000 1.012 149 V HN 0.982 nan 8.190 nan 0.000 0.452 150 G N 2.644 110.796 108.800 -1.081 0.000 2.400 150 G HA2 0.518 4.478 3.960 -0.001 0.000 0.333 150 G HA3 0.518 4.478 3.960 -0.001 0.000 0.333 150 G C -0.929 173.168 174.900 -1.339 0.000 1.143 150 G CA -0.434 43.516 45.100 -1.917 0.000 0.914 150 G HN 0.730 nan 8.290 nan 0.000 0.480 151 C N 1.816 120.635 119.300 -0.802 0.000 2.919 151 C HA 0.803 5.263 4.460 -0.001 0.000 0.337 151 C C -0.007 174.855 174.990 -0.213 0.000 1.039 151 C CA -0.176 58.592 59.018 -0.416 0.000 1.373 151 C CB -0.280 27.280 27.740 -0.301 0.000 1.843 151 C HN 0.998 nan 8.230 nan 0.000 0.493 152 T N 2.443 116.962 114.554 -0.059 0.000 2.671 152 T HA 0.461 4.811 4.350 -0.001 0.000 0.300 152 T C -1.261 173.450 174.700 0.017 0.000 1.238 152 T CA -0.330 61.753 62.100 -0.028 0.000 1.020 152 T CB 0.979 69.926 68.868 0.132 0.000 1.503 152 T HN 0.648 nan 8.240 nan 0.000 0.497 153 H N 2.124 121.276 119.070 0.137 0.000 3.004 153 H HA 0.196 4.751 4.556 -0.001 0.000 0.316 153 H C 0.179 175.573 175.328 0.111 0.000 1.014 153 H CA 0.009 56.120 56.048 0.105 0.000 1.454 153 H CB 0.153 29.961 29.762 0.077 0.000 1.472 153 H HN 0.291 nan 8.280 nan 0.000 0.571 154 I N 4.897 125.595 120.570 0.215 0.000 2.241 154 I HA 0.016 4.186 4.170 -0.001 0.000 0.294 154 I C 1.173 177.340 176.117 0.084 0.000 1.145 154 I CA -0.098 61.279 61.300 0.128 0.000 1.261 154 I CB -0.949 37.125 38.000 0.123 0.000 1.475 154 I HN 0.448 nan 8.210 nan 0.000 0.533 155 T N 0.767 115.353 114.554 0.054 0.000 2.927 155 T HA 0.663 5.013 4.350 -0.001 0.000 0.286 155 T C 1.199 175.881 174.700 -0.031 0.000 1.040 155 T CA -0.226 61.885 62.100 0.019 0.000 1.010 155 T CB 2.283 71.166 68.868 0.025 0.000 1.177 155 T HN 0.346 nan 8.240 nan 0.000 0.546 156 A N 0.088 122.880 122.820 -0.048 0.000 2.019 156 A HA -0.054 4.266 4.320 -0.001 0.000 0.219 156 A C 2.220 179.754 177.584 -0.083 0.000 1.164 156 A CA 1.591 53.579 52.037 -0.081 0.000 0.644 156 A CB -1.032 17.914 19.000 -0.089 0.000 0.805 156 A HN 0.815 nan 8.150 nan 0.000 0.449 157 Q N -0.770 118.993 119.800 -0.062 0.000 2.049 157 Q HA -0.047 4.292 4.340 -0.001 0.000 0.198 157 Q C 2.162 178.117 176.000 -0.075 0.000 0.971 157 Q CA 2.031 57.795 55.803 -0.065 0.000 0.833 157 Q CB -0.780 27.930 28.738 -0.045 0.000 0.896 157 Q HN 0.609 nan 8.270 nan 0.000 0.434 158 T N 0.897 115.416 114.554 -0.057 0.000 2.720 158 T HA -0.192 4.158 4.350 -0.001 0.000 0.268 158 T C 1.900 176.494 174.700 -0.176 0.000 1.037 158 T CA 1.279 63.333 62.100 -0.077 0.000 1.144 158 T CB -0.525 68.334 68.868 -0.015 0.000 0.864 158 T HN 0.413 nan 8.240 nan 0.000 0.444 159 A N 1.198 123.914 122.820 -0.172 0.000 1.917 159 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 159 A C 2.580 180.043 177.584 -0.201 0.000 1.182 159 A CA 1.669 53.580 52.037 -0.210 0.000 0.633 159 A CB -1.100 17.800 19.000 -0.166 0.000 0.819 159 A HN 0.396 nan 8.150 nan 0.000 0.448 160 V N -0.413 119.406 119.914 -0.159 0.000 2.490 160 V HA -0.218 3.902 4.120 -0.001 0.000 0.250 160 V C 2.438 178.440 176.094 -0.153 0.000 1.061 160 V CA 1.848 64.061 62.300 -0.144 0.000 1.064 160 V CB -0.847 30.902 31.823 -0.123 0.000 0.670 160 V HN 0.599 nan 8.190 nan 0.000 0.461 161 L N 0.066 121.191 121.223 -0.163 0.000 2.044 161 L HA -0.011 4.329 4.340 -0.001 0.000 0.205 161 L C 2.184 178.920 176.870 -0.223 0.000 1.075 161 L CA 1.750 56.497 54.840 -0.156 0.000 0.747 161 L CB -0.455 41.538 42.059 -0.110 0.000 0.903 161 L HN 0.192 nan 8.230 nan 0.000 0.435 162 I N -0.352 119.994 120.570 -0.373 0.000 2.179 162 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 162 I C 2.318 178.245 176.117 -0.318 0.000 1.088 162 I CA 1.525 62.504 61.300 -0.535 0.000 1.357 162 I CB -0.475 37.021 38.000 -0.840 0.000 1.051 162 I HN 0.346 nan 8.210 nan 0.000 0.409 163 E N 0.068 120.118 120.200 -0.250 0.000 2.338 163 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 163 E C 2.029 178.546 176.600 -0.139 0.000 1.007 163 E CA 1.251 57.544 56.400 -0.178 0.000 0.849 163 E CB 0.012 29.618 29.700 -0.158 0.000 0.774 163 E HN 0.498 nan 8.360 nan 0.000 0.506 164 T N 1.065 115.535 114.554 -0.139 0.000 2.852 164 T HA 0.000 4.350 4.350 -0.001 0.000 0.256 164 T C 1.969 176.614 174.700 -0.092 0.000 1.038 164 T CA 0.341 62.377 62.100 -0.106 0.000 1.141 164 T CB -0.037 68.768 68.868 -0.105 0.000 0.869 164 T HN 0.070 nan 8.240 nan 0.000 0.439 165 L N 0.848 122.009 121.223 -0.103 0.000 2.012 165 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 165 L C 3.331 180.158 176.870 -0.072 0.000 1.073 165 L CA 1.782 56.578 54.840 -0.075 0.000 0.748 165 L CB -0.838 41.187 42.059 -0.057 0.000 0.891 165 L HN 0.514 nan 8.230 nan 0.000 0.431 166 C N -0.170 119.076 119.300 -0.089 0.000 2.432 166 C HA 0.159 4.618 4.460 -0.001 0.000 0.280 166 C C 2.846 177.799 174.990 -0.062 0.000 1.353 166 C CA 1.152 60.126 59.018 -0.073 0.000 1.766 166 C CB -1.063 26.624 27.740 -0.089 0.000 1.924 166 C HN 0.535 nan 8.230 nan 0.000 0.509 167 A N -0.384 122.396 122.820 -0.067 0.000 2.119 167 A HA 0.305 4.625 4.320 -0.001 0.000 0.216 167 A C 1.787 179.348 177.584 -0.039 0.000 1.152 167 A CA 0.849 52.855 52.037 -0.053 0.000 0.708 167 A CB -0.384 18.581 19.000 -0.059 0.000 0.805 167 A HN 0.643 nan 8.150 nan 0.000 0.460 168 L N -1.265 119.934 121.223 -0.040 0.000 2.653 168 L HA 0.279 4.619 4.340 -0.001 0.000 0.231 168 L C 1.400 178.254 176.870 -0.026 0.000 1.153 168 L CA 0.515 55.339 54.840 -0.026 0.000 0.933 168 L CB -0.121 41.924 42.059 -0.023 0.000 1.175 168 L HN 0.524 nan 8.230 nan 0.000 0.473 169 G N 0.213 108.994 108.800 -0.032 0.000 2.159 169 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.227 169 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.227 169 G C 0.305 175.179 174.900 -0.044 0.000 0.986 169 G CA -0.040 45.044 45.100 -0.026 0.000 0.651 169 G HN 0.469 nan 8.290 nan 0.000 0.523 170 A N -0.229 122.553 122.820 -0.063 0.000 2.302 170 A HA 0.745 5.064 4.320 -0.001 0.000 0.285 170 A C 0.406 177.973 177.584 -0.029 0.000 1.105 170 A CA -0.096 51.897 52.037 -0.073 0.000 0.816 170 A CB 0.499 19.449 19.000 -0.083 0.000 1.067 170 A HN 0.424 nan 8.150 nan 0.000 0.489 171 Q N 0.526 120.320 119.800 -0.010 0.000 2.349 171 Q HA 0.304 4.643 4.340 -0.001 0.000 0.254 171 Q C -1.264 174.777 176.000 0.068 0.000 0.980 171 Q CA -0.244 55.573 55.803 0.023 0.000 0.924 171 Q CB 0.979 29.733 28.738 0.026 0.000 1.209 171 Q HN 0.693 nan 8.270 nan 0.000 0.445 172 C N 3.729 123.079 119.300 0.084 0.000 2.265 172 C HA 0.410 4.870 4.460 -0.001 0.000 0.332 172 C C 0.333 175.456 174.990 0.222 0.000 1.248 172 C CA -0.612 58.518 59.018 0.187 0.000 1.727 172 C CB -0.379 27.406 27.740 0.075 0.000 2.348 172 C HN 0.695 nan 8.230 nan 0.000 0.519 173 R N 2.583 123.265 120.500 0.303 0.000 2.409 173 R HA 0.418 4.757 4.340 -0.001 0.000 0.313 173 R C -0.955 175.559 176.300 0.358 0.000 0.953 173 R CA -0.234 56.041 56.100 0.293 0.000 0.849 173 R CB 1.447 31.873 30.300 0.210 0.000 1.171 173 R HN 0.737 nan 8.270 nan 0.000 0.458 174 W N 1.035 122.392 121.300 0.094 0.000 2.882 174 W HA 0.456 5.115 4.660 -0.001 0.000 0.345 174 W C -0.534 176.059 176.519 0.124 0.000 1.125 174 W CA -0.504 56.880 57.345 0.064 0.000 1.167 174 W CB 2.687 32.150 29.460 0.004 0.000 1.431 174 W HN 0.400 nan 8.180 nan 0.000 0.543 175 S N 1.083 116.825 115.700 0.071 0.000 2.627 175 S HA 0.787 5.257 4.470 -0.001 0.000 0.283 175 S C -1.204 173.420 174.600 0.039 0.000 1.127 175 S CA -0.486 57.734 58.200 0.033 0.000 0.863 175 S CB 1.454 64.549 63.200 -0.175 0.000 1.121 175 S HN 0.537 nan 8.310 nan 0.000 0.479 176 A N 1.027 123.853 122.820 0.010 0.000 2.301 176 A HA 0.441 4.761 4.320 -0.001 0.000 0.298 176 A C 1.391 178.986 177.584 0.019 0.000 1.185 176 A CA -0.277 51.785 52.037 0.043 0.000 0.830 176 A CB -0.526 18.501 19.000 0.045 0.000 1.112 176 A HN 1.463 nan 8.150 nan 0.000 0.508 177 C N 1.845 121.135 119.300 -0.016 0.000 2.500 177 C HA 0.181 4.641 4.460 -0.001 0.000 0.273 177 C C 0.659 175.680 174.990 0.051 0.000 1.428 177 C CA -0.160 58.858 59.018 -0.000 0.000 1.766 177 C CB -1.424 26.208 27.740 -0.181 0.000 1.817 177 C HN 0.786 nan 8.230 nan 0.000 0.543 178 N N 0.912 119.627 118.700 0.025 0.000 2.265 178 N HA 0.418 5.158 4.740 -0.001 0.000 0.300 178 N C 0.418 175.825 175.510 -0.171 0.000 1.148 178 N CA -0.427 52.578 53.050 -0.075 0.000 0.772 178 N CB 1.746 40.325 38.487 0.152 0.000 1.434 178 N HN 0.451 nan 8.380 nan 0.000 0.481 179 I N -0.433 119.855 120.570 -0.470 0.000 3.578 179 I HA 0.142 4.312 4.170 -0.001 0.000 0.295 179 I C 0.045 175.829 176.117 -0.555 0.000 1.280 179 I CA 0.346 61.296 61.300 -0.583 0.000 1.347 179 I CB -0.124 37.414 38.000 -0.770 0.000 1.051 179 I HN 0.405 nan 8.210 nan 0.000 0.460 180 Y N 0.470 120.755 120.300 -0.024 0.000 2.423 180 Y HA 0.188 4.737 4.550 -0.001 0.000 0.257 180 Y C 2.630 178.547 175.900 0.029 0.000 1.087 180 Y CA 0.276 58.380 58.100 0.006 0.000 1.258 180 Y CB 0.065 38.523 38.460 -0.004 0.000 1.237 180 Y HN 0.191 nan 8.280 nan 0.000 0.517 181 S N -0.515 115.285 115.700 0.167 0.000 2.522 181 S HA -0.023 4.447 4.470 -0.001 0.000 0.227 181 S C 0.724 175.399 174.600 0.125 0.000 0.986 181 S CA 0.146 58.422 58.200 0.127 0.000 0.929 181 S CB -0.860 62.433 63.200 0.156 0.000 0.769 181 S HN 0.138 nan 8.310 nan 0.000 0.529 182 T N 3.719 118.350 114.554 0.127 0.000 2.817 182 T HA 0.108 4.457 4.350 -0.001 0.000 0.295 182 T C -0.112 174.663 174.700 0.124 0.000 0.958 182 T CA 0.022 62.198 62.100 0.128 0.000 1.157 182 T CB 0.585 69.530 68.868 0.128 0.000 0.898 182 T HN 0.347 nan 8.240 nan 0.000 0.536 183 Q N 3.764 123.626 119.800 0.104 0.000 2.678 183 Q HA 0.109 4.449 4.340 -0.001 0.000 0.222 183 Q C 1.029 177.091 176.000 0.103 0.000 1.281 183 Q CA -0.355 55.504 55.803 0.093 0.000 0.994 183 Q CB 0.321 29.094 28.738 0.058 0.000 1.452 183 Q HN 0.535 nan 8.270 nan 0.000 0.570 184 N N 2.214 120.995 118.700 0.135 0.000 2.096 184 N HA -0.231 4.509 4.740 -0.001 0.000 0.195 184 N C 1.328 176.909 175.510 0.119 0.000 1.017 184 N CA 1.533 54.673 53.050 0.149 0.000 0.870 184 N CB 0.357 38.944 38.487 0.166 0.000 1.024 184 N HN 0.568 nan 8.380 nan 0.000 0.434 185 E N 0.665 120.946 120.200 0.134 0.000 2.085 185 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 185 E C 2.215 178.836 176.600 0.036 0.000 0.994 185 E CA 1.476 57.966 56.400 0.150 0.000 0.801 185 E CB -0.911 28.994 29.700 0.341 0.000 0.743 185 E HN 0.451 nan 8.360 nan 0.000 0.453 186 V N -0.363 119.548 119.914 -0.006 0.000 2.548 186 V HA 0.091 4.211 4.120 -0.001 0.000 0.249 186 V C 2.497 178.560 176.094 -0.052 0.000 1.055 186 V CA 1.495 63.756 62.300 -0.065 0.000 1.065 186 V CB -0.645 31.129 31.823 -0.081 0.000 0.681 186 V HN 0.216 nan 8.190 nan 0.000 0.462 187 A N 0.976 123.796 122.820 -0.001 0.000 1.902 187 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 187 A C 2.508 180.074 177.584 -0.031 0.000 1.181 187 A CA 2.432 54.475 52.037 0.011 0.000 0.623 187 A CB -1.168 17.890 19.000 0.096 0.000 0.818 187 A HN 1.038 nan 8.150 nan 0.000 0.443 188 A N -0.393 122.418 122.820 -0.015 0.000 2.015 188 A HA 0.216 4.535 4.320 -0.001 0.000 0.219 188 A C 2.416 179.917 177.584 -0.138 0.000 1.163 188 A CA 1.870 53.866 52.037 -0.068 0.000 0.646 188 A CB -0.783 18.218 19.000 0.002 0.000 0.806 188 A HN 0.981 nan 8.150 nan 0.000 0.448 189 A N -0.246 122.509 122.820 -0.109 0.000 1.897 189 A HA 0.040 4.360 4.320 -0.001 0.000 0.215 189 A C 2.115 179.601 177.584 -0.164 0.000 1.181 189 A CA 1.294 53.254 52.037 -0.130 0.000 0.620 189 A CB -0.549 18.376 19.000 -0.124 0.000 0.821 189 A HN 0.442 nan 8.150 nan 0.000 0.443 190 L N -0.554 120.569 121.223 -0.166 0.000 2.042 190 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 190 L C 3.095 179.832 176.870 -0.222 0.000 1.076 190 L CA 1.096 55.826 54.840 -0.183 0.000 0.749 190 L CB -0.487 41.466 42.059 -0.176 0.000 0.893 190 L HN 0.446 nan 8.230 nan 0.000 0.432 191 A N -0.207 122.428 122.820 -0.308 0.000 1.908 191 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 191 A C 2.200 179.487 177.584 -0.495 0.000 1.181 191 A CA 2.084 53.794 52.037 -0.545 0.000 0.627 191 A CB -0.502 17.871 19.000 -1.044 0.000 0.818 191 A HN 0.401 nan 8.150 nan 0.000 0.445 192 E N 0.098 120.074 120.200 -0.374 0.000 2.106 192 E HA -0.009 4.340 4.350 -0.001 0.000 0.192 192 E C 1.895 178.398 176.600 -0.161 0.000 0.984 192 E CA 1.353 57.609 56.400 -0.240 0.000 0.806 192 E CB -0.434 29.160 29.700 -0.177 0.000 0.750 192 E HN 0.478 nan 8.360 nan 0.000 0.458 193 A N -0.824 121.902 122.820 -0.155 0.000 2.172 193 A HA 0.197 4.517 4.320 -0.001 0.000 0.216 193 A C 1.875 179.398 177.584 -0.100 0.000 1.154 193 A CA 1.413 53.379 52.037 -0.119 0.000 0.701 193 A CB -0.544 18.380 19.000 -0.127 0.000 0.789 193 A HN 0.525 nan 8.150 nan 0.000 0.465 194 G N -2.581 106.153 108.800 -0.109 0.000 2.211 194 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.201 194 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.201 194 G C 0.125 174.989 174.900 -0.060 0.000 0.997 194 G CA -0.076 44.983 45.100 -0.067 0.000 0.652 194 G HN 0.735 nan 8.290 nan 0.000 0.500 195 V N 1.941 121.796 119.914 -0.099 0.000 2.479 195 V HA 0.531 4.651 4.120 -0.001 0.000 0.281 195 V C 1.225 177.265 176.094 -0.091 0.000 1.031 195 V CA 0.350 62.597 62.300 -0.088 0.000 1.038 195 V CB 1.237 32.975 31.823 -0.140 0.000 0.981 195 V HN 1.120 nan 8.190 nan 0.000 0.478 196 A N 5.580 128.370 122.820 -0.050 0.000 2.906 196 A HA 0.389 4.709 4.320 -0.001 0.000 0.289 196 A C -0.024 177.322 177.584 -0.396 0.000 1.675 196 A CA 0.059 51.988 52.037 -0.180 0.000 1.372 196 A CB -0.227 18.793 19.000 0.033 0.000 1.091 196 A HN 0.833 nan 8.150 nan 0.000 0.579 197 V N 3.749 123.435 119.914 -0.381 0.000 2.383 197 V HA 0.653 4.772 4.120 -0.001 0.000 0.275 197 V C -1.122 174.787 176.094 -0.307 0.000 1.036 197 V CA -0.572 61.604 62.300 -0.206 0.000 0.889 197 V CB 0.414 32.214 31.823 -0.039 0.000 0.985 197 V HN 0.538 nan 8.190 nan 0.000 0.459 198 F N 6.460 126.577 119.950 0.279 0.000 2.451 198 F HA 0.852 5.379 4.527 -0.001 0.000 0.367 198 F C 0.332 176.288 175.800 0.260 0.000 1.100 198 F CA -0.064 58.144 58.000 0.348 0.000 1.171 198 F CB 1.216 40.370 39.000 0.256 0.000 1.405 198 F HN 0.729 nan 8.300 nan 0.000 0.482 199 A N 2.484 125.581 122.820 0.462 0.000 2.594 199 A HA 0.788 5.108 4.320 -0.001 0.000 0.296 199 A C -2.083 175.774 177.584 0.455 0.000 1.056 199 A CA -0.845 51.321 52.037 0.215 0.000 0.693 199 A CB 0.907 19.999 19.000 0.153 0.000 1.278 199 A HN 0.755 nan 8.150 nan 0.000 0.408 200 W N 0.833 122.207 121.300 0.123 0.000 3.146 200 W HA 0.717 5.377 4.660 -0.001 0.000 0.319 200 W C -0.820 175.750 176.519 0.085 0.000 1.258 200 W CA -0.791 56.613 57.345 0.098 0.000 1.189 200 W CB 0.970 30.482 29.460 0.085 0.000 1.412 200 W HN 0.772 nan 8.180 nan 0.000 0.567 201 K N 1.304 121.884 120.400 0.301 0.000 2.326 201 K HA 0.443 4.762 4.320 -0.001 0.000 0.275 201 K C 1.026 177.784 176.600 0.263 0.000 1.018 201 K CA 0.796 57.208 56.287 0.210 0.000 0.962 201 K CB 0.547 33.164 32.500 0.195 0.000 0.953 201 K HN 1.397 nan 8.250 nan 0.000 0.475 202 G N 2.655 111.575 108.800 0.200 0.000 2.198 202 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.257 202 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.257 202 G C -0.309 174.691 174.900 0.166 0.000 1.042 202 G CA 0.667 45.899 45.100 0.221 0.000 0.791 202 G HN 0.756 nan 8.290 nan 0.000 0.502 203 E N 0.194 120.355 120.200 -0.065 0.000 2.343 203 E HA 0.613 4.963 4.350 -0.001 0.000 0.269 203 E C 0.897 177.422 176.600 -0.124 0.000 1.047 203 E CA -0.190 56.102 56.400 -0.180 0.000 0.874 203 E CB 1.170 30.352 29.700 -0.864 0.000 1.033 203 E HN 0.592 nan 8.360 nan 0.000 0.409 204 S N 1.700 117.392 115.700 -0.013 0.000 2.652 204 S HA 0.044 4.514 4.470 -0.001 0.000 0.267 204 S C 0.844 175.432 174.600 -0.021 0.000 1.201 204 S CA -0.465 57.736 58.200 0.001 0.000 0.996 204 S CB 0.959 64.199 63.200 0.066 0.000 1.054 204 S HN 0.710 nan 8.310 nan 0.000 0.561 205 E N -0.116 120.103 120.200 0.030 0.000 2.208 205 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 205 E C 1.134 177.911 176.600 0.296 0.000 0.988 205 E CA 1.047 57.512 56.400 0.108 0.000 0.828 205 E CB -0.128 29.656 29.700 0.140 0.000 0.763 205 E HN 0.781 nan 8.360 nan 0.000 0.478 206 D N 0.687 121.222 120.400 0.226 0.000 2.137 206 D HA -0.130 4.510 4.640 -0.001 0.000 0.202 206 D C 1.393 177.835 176.300 0.237 0.000 0.970 206 D CA 0.935 55.091 54.000 0.259 0.000 0.837 206 D CB 0.170 41.076 40.800 0.178 0.000 0.981 206 D HN -0.029 nan 8.370 nan 0.000 0.475 207 D N -0.291 120.192 120.400 0.139 0.000 2.144 207 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 207 D C 1.733 178.041 176.300 0.013 0.000 0.984 207 D CA 0.510 54.564 54.000 0.089 0.000 0.834 207 D CB -0.464 40.355 40.800 0.033 0.000 0.955 207 D HN 0.278 nan 8.370 nan 0.000 0.465 208 F N 0.183 119.990 119.950 -0.238 0.000 2.069 208 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 208 F C 1.939 177.438 175.800 -0.502 0.000 1.113 208 F CA 1.523 59.252 58.000 -0.452 0.000 1.214 208 F CB -0.630 38.013 39.000 -0.595 0.000 0.978 208 F HN -0.046 nan 8.300 nan 0.000 0.474 209 W N -1.330 119.822 121.300 -0.246 0.000 2.467 209 W HA -0.098 4.562 4.660 -0.001 0.000 0.275 209 W C 2.235 178.443 176.519 -0.519 0.000 1.239 209 W CA 0.834 57.845 57.345 -0.557 0.000 1.266 209 W CB -1.094 28.155 29.460 -0.352 0.000 1.112 209 W HN 0.264 nan 8.180 nan 0.000 0.576 210 W N 0.044 121.240 121.300 -0.174 0.000 2.358 210 W HA -0.257 4.402 4.660 -0.001 0.000 0.303 210 W C 2.106 178.490 176.519 -0.225 0.000 1.208 210 W CA 2.014 59.284 57.345 -0.125 0.000 1.274 210 W CB -0.664 28.800 29.460 0.007 0.000 1.138 210 W HN -0.246 nan 8.180 nan 0.000 0.515 211 C N -0.030 119.267 119.300 -0.005 0.000 2.440 211 C HA -0.117 4.342 4.460 -0.001 0.000 0.278 211 C C 2.645 177.402 174.990 -0.389 0.000 1.295 211 C CA 0.998 59.941 59.018 -0.125 0.000 1.738 211 C CB -1.415 26.308 27.740 -0.028 0.000 1.987 211 C HN 0.342 nan 8.230 nan 0.000 0.492 212 I N 1.108 121.356 120.570 -0.536 0.000 2.315 212 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 212 I C 2.161 178.024 176.117 -0.423 0.000 1.117 212 I CA 1.903 62.884 61.300 -0.531 0.000 1.404 212 I CB -0.393 37.153 38.000 -0.756 0.000 1.071 212 I HN 0.391 nan 8.210 nan 0.000 0.419 213 D N 0.738 120.816 120.400 -0.537 0.000 2.077 213 D HA -0.193 4.447 4.640 -0.001 0.000 0.193 213 D C 2.262 178.330 176.300 -0.387 0.000 0.989 213 D CA 1.210 55.056 54.000 -0.255 0.000 0.831 213 D CB 0.074 40.733 40.800 -0.236 0.000 0.979 213 D HN -0.064 nan 8.370 nan 0.000 0.449 214 R N -0.027 120.008 120.500 -0.774 0.000 2.303 214 R HA -0.107 4.232 4.340 -0.001 0.000 0.225 214 R C 2.124 177.845 176.300 -0.966 0.000 1.114 214 R CA 0.392 55.869 56.100 -1.038 0.000 1.007 214 R CB -1.295 27.991 30.300 -1.691 0.000 0.861 214 R HN 0.403 nan 8.270 nan 0.000 0.471 215 C N -0.643 118.299 119.300 -0.595 0.000 2.507 215 C HA 0.096 4.556 4.460 -0.001 0.000 0.280 215 C C 2.560 177.472 174.990 -0.131 0.000 1.345 215 C CA 0.060 58.965 59.018 -0.187 0.000 1.736 215 C CB -0.438 27.247 27.740 -0.092 0.000 2.060 215 C HN 0.191 nan 8.230 nan 0.000 0.498 216 V N 2.985 122.789 119.914 -0.184 0.000 2.341 216 V HA 0.043 4.162 4.120 -0.001 0.000 0.240 216 V C 0.853 176.788 176.094 -0.264 0.000 1.035 216 V CA 1.571 63.743 62.300 -0.213 0.000 1.033 216 V CB -0.566 31.106 31.823 -0.252 0.000 0.678 216 V HN 0.710 nan 8.190 nan 0.000 0.464 217 N N 1.793 120.329 118.700 -0.274 0.000 2.443 217 N HA 0.533 5.273 4.740 -0.001 0.000 0.295 217 N C -0.676 174.752 175.510 -0.136 0.000 1.076 217 N CA -0.342 52.587 53.050 -0.202 0.000 0.919 217 N CB 2.466 40.868 38.487 -0.142 0.000 1.176 217 N HN 0.542 nan 8.380 nan 0.000 0.487 223 A N 1.274 124.087 122.820 -0.011 0.000 2.444 223 A HA 0.210 4.530 4.320 -0.001 0.000 0.273 223 A C 0.751 178.341 177.584 0.009 0.000 1.136 223 A CA 0.001 52.033 52.037 -0.008 0.000 0.799 223 A CB 0.184 19.164 19.000 -0.034 0.000 1.081 223 A HN 0.619 nan 8.150 nan 0.000 0.509 224 N N 1.869 120.592 118.700 0.037 0.000 2.083 224 N HA -0.026 4.713 4.740 -0.001 0.000 0.190 224 N C 0.382 175.921 175.510 0.048 0.000 1.047 224 N CA 1.062 54.163 53.050 0.084 0.000 0.845 224 N CB -0.112 38.494 38.487 0.198 0.000 1.025 224 N HN 0.622 nan 8.380 nan 0.000 0.428 225 M N 0.543 120.157 119.600 0.022 0.000 2.724 225 M HA 0.475 4.954 4.480 -0.001 0.000 0.310 225 M C -0.667 175.604 176.300 -0.048 0.000 1.217 225 M CA -0.489 54.807 55.300 -0.007 0.000 0.894 225 M CB 2.362 34.962 32.600 0.001 0.000 1.719 225 M HN -0.071 nan 8.290 nan 0.000 0.479 226 I N 2.134 122.667 120.570 -0.062 0.000 2.478 226 I HA 0.325 4.494 4.170 -0.001 0.000 0.287 226 I C -1.418 174.643 176.117 -0.094 0.000 1.042 226 I CA -0.803 60.442 61.300 -0.092 0.000 1.067 226 I CB 2.434 40.402 38.000 -0.054 0.000 1.233 226 I HN 0.437 nan 8.210 nan 0.000 0.431 227 L N 7.184 128.311 121.223 -0.159 0.000 2.276 227 L HA 0.560 4.900 4.340 -0.001 0.000 0.286 227 L C -0.931 175.841 176.870 -0.163 0.000 1.024 227 L CA 0.332 55.101 54.840 -0.118 0.000 0.826 227 L CB 0.752 42.779 42.059 -0.052 0.000 1.211 227 L HN 0.428 nan 8.230 nan 0.000 0.422 228 D N 2.333 122.685 120.400 -0.080 0.000 2.527 228 D HA 0.376 5.016 4.640 -0.001 0.000 0.233 228 D C -1.580 174.700 176.300 -0.033 0.000 1.063 228 D CA -0.203 53.752 54.000 -0.076 0.000 0.880 228 D CB 2.314 43.095 40.800 -0.033 0.000 1.457 228 D HN 0.482 nan 8.370 nan 0.000 0.475 229 D N 0.720 121.092 120.400 -0.047 0.000 2.378 229 D HA 0.509 5.148 4.640 -0.001 0.000 0.265 229 D C 0.578 176.859 176.300 -0.031 0.000 1.229 229 D CA -0.045 53.933 54.000 -0.037 0.000 0.914 229 D CB 0.125 40.876 40.800 -0.081 0.000 1.140 229 D HN 0.556 nan 8.370 nan 0.000 0.516 230 G N 1.461 110.270 108.800 0.016 0.000 3.180 230 G HA2 0.063 4.022 3.960 -0.001 0.000 0.197 230 G HA3 0.063 4.022 3.960 -0.001 0.000 0.197 230 G C 1.016 175.960 174.900 0.073 0.000 1.149 230 G CA 0.366 45.492 45.100 0.043 0.000 0.847 230 G HN 1.354 nan 8.290 nan 0.000 0.469 231 G N 0.188 109.035 108.800 0.079 0.000 2.157 231 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.239 231 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.239 231 G C 0.661 175.683 174.900 0.202 0.000 0.982 231 G CA 1.197 46.369 45.100 0.121 0.000 0.650 231 G HN 0.644 nan 8.290 nan 0.000 0.527 232 D N -0.169 120.357 120.400 0.210 0.000 2.149 232 D HA 0.025 4.665 4.640 -0.001 0.000 0.201 232 D C 2.462 178.993 176.300 0.383 0.000 0.972 232 D CA 1.148 55.360 54.000 0.353 0.000 0.835 232 D CB -0.038 40.913 40.800 0.252 0.000 0.966 232 D HN 0.485 nan 8.370 nan 0.000 0.476 233 L N 0.468 121.795 121.223 0.173 0.000 2.072 233 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 233 L C 2.074 179.121 176.870 0.295 0.000 1.079 233 L CA 1.357 56.295 54.840 0.163 0.000 0.752 233 L CB -0.466 41.574 42.059 -0.032 0.000 0.906 233 L HN -0.080 nan 8.230 nan 0.000 0.436 234 T N -1.923 112.791 114.554 0.265 0.000 2.746 234 T HA -0.239 4.111 4.350 -0.001 0.000 0.267 234 T C 1.759 176.692 174.700 0.389 0.000 1.039 234 T CA 1.769 64.071 62.100 0.335 0.000 1.142 234 T CB -0.461 68.562 68.868 0.258 0.000 0.866 234 T HN 0.485 nan 8.240 nan 0.000 0.444 235 H N -1.002 118.225 119.070 0.262 0.000 2.428 235 H HA 0.004 4.560 4.556 -0.001 0.000 0.296 235 H C 1.768 177.258 175.328 0.269 0.000 1.062 235 H CA 1.009 57.192 56.048 0.226 0.000 1.350 235 H CB -0.262 29.632 29.762 0.220 0.000 1.403 235 H HN 0.412 nan 8.280 nan 0.000 0.533 236 W N -0.022 121.405 121.300 0.211 0.000 2.436 236 W HA -0.060 4.599 4.660 -0.001 0.000 0.284 236 W C 1.863 178.449 176.519 0.112 0.000 1.225 236 W CA 1.286 58.716 57.345 0.142 0.000 1.271 236 W CB -0.104 29.552 29.460 0.327 0.000 1.114 236 W HN -0.006 nan 8.180 nan 0.000 0.559 237 V N -0.250 119.835 119.914 0.285 0.000 3.306 237 V HA -0.218 3.901 4.120 -0.001 0.000 0.264 237 V C 1.459 177.541 176.094 -0.020 0.000 1.149 237 V CA 1.292 63.748 62.300 0.261 0.000 1.143 237 V CB -1.038 31.031 31.823 0.409 0.000 0.767 237 V HN 0.172 nan 8.190 nan 0.000 0.476 238 Y N 1.008 121.037 120.300 -0.451 0.000 2.420 238 Y HA 0.058 4.608 4.550 -0.001 0.000 0.292 238 Y C 2.157 177.687 175.900 -0.616 0.000 1.119 238 Y CA 1.340 58.889 58.100 -0.918 0.000 1.229 238 Y CB 0.306 38.234 38.460 -0.886 0.000 1.026 238 Y HN 0.115 nan 8.280 nan 0.000 0.554 239 K N -1.303 118.743 120.400 -0.589 0.000 2.373 239 K HA 0.115 4.435 4.320 -0.001 0.000 0.200 239 K C 1.200 177.433 176.600 -0.611 0.000 1.054 239 K CA 0.113 56.042 56.287 -0.596 0.000 1.065 239 K CB 0.686 32.875 32.500 -0.519 0.000 0.886 239 K HN -0.024 nan 8.250 nan 0.000 0.546 240 K N -0.763 119.210 120.400 -0.712 0.000 2.403 240 K HA 0.167 4.486 4.320 -0.001 0.000 0.199 240 K C -0.412 175.612 176.600 -0.959 0.000 1.199 240 K CA 0.602 56.306 56.287 -0.973 0.000 0.924 240 K CB 0.678 32.247 32.500 -1.553 0.000 1.137 240 K HN -0.054 nan 8.250 nan 0.000 0.510 241 Y N 0.153 120.252 120.300 -0.334 0.000 2.658 241 Y HA 0.284 4.834 4.550 -0.001 0.000 0.362 241 Y C -2.196 173.642 175.900 -0.104 0.000 1.017 241 Y CA -2.228 55.764 58.100 -0.181 0.000 1.134 241 Y CB 1.236 39.631 38.460 -0.110 0.000 1.144 241 Y HN 0.022 nan 8.280 nan 0.000 0.655 242 P HA -0.059 nan 4.420 nan 0.000 0.225 242 P C 0.961 178.312 177.300 0.085 0.000 1.156 242 P CA 1.224 64.297 63.100 -0.045 0.000 0.787 242 P CB 0.515 32.095 31.700 -0.200 0.000 0.802 243 N N -0.651 118.084 118.700 0.058 0.000 2.409 243 N HA -0.029 4.711 4.740 -0.001 0.000 0.179 243 N C 1.462 177.024 175.510 0.086 0.000 1.032 243 N CA 0.828 53.914 53.050 0.061 0.000 0.898 243 N CB -0.054 38.451 38.487 0.030 0.000 0.971 243 N HN 0.049 nan 8.380 nan 0.000 0.441 244 V N 0.601 120.588 119.914 0.121 0.000 2.488 244 V HA -0.125 3.995 4.120 -0.001 0.000 0.246 244 V C 1.904 178.072 176.094 0.124 0.000 1.046 244 V CA 0.964 63.323 62.300 0.098 0.000 1.053 244 V CB -0.605 31.262 31.823 0.073 0.000 0.679 244 V HN 0.119 nan 8.190 nan 0.000 0.458 245 F N 2.288 122.262 119.950 0.040 0.000 2.134 245 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 245 F C 2.496 178.329 175.800 0.054 0.000 1.097 245 F CA 2.136 60.171 58.000 0.059 0.000 1.264 245 F CB -0.153 38.895 39.000 0.078 0.000 1.001 245 F HN 0.166 nan 8.300 nan 0.000 0.479 246 K N -0.123 120.379 120.400 0.169 0.000 2.288 246 K HA -0.107 4.213 4.320 -0.001 0.000 0.201 246 K C 1.668 178.271 176.600 0.005 0.000 1.048 246 K CA 1.364 57.699 56.287 0.080 0.000 0.956 246 K CB -0.377 32.185 32.500 0.104 0.000 0.746 246 K HN 0.215 nan 8.250 nan 0.000 0.461 247 K N 0.723 121.125 120.400 0.005 0.000 2.459 247 K HA 0.173 4.493 4.320 -0.001 0.000 0.193 247 K C 0.154 176.735 176.600 -0.032 0.000 1.030 247 K CA -0.038 56.245 56.287 -0.006 0.000 1.026 247 K CB 0.062 32.568 32.500 0.010 0.000 0.809 247 K HN 0.140 nan 8.250 nan 0.000 0.504 248 I N 1.551 122.070 120.570 -0.085 0.000 2.533 248 I HA -0.041 4.129 4.170 -0.001 0.000 0.284 248 I C 1.474 177.538 176.117 -0.088 0.000 1.109 248 I CA 0.162 61.398 61.300 -0.108 0.000 1.412 248 I CB 0.815 38.683 38.000 -0.219 0.000 1.396 248 I HN 0.057 nan 8.210 nan 0.000 0.543 249 R N 3.970 124.453 120.500 -0.029 0.000 2.148 249 R HA 0.114 4.454 4.340 -0.001 0.000 0.223 249 R C 0.633 176.924 176.300 -0.016 0.000 1.088 249 R CA 0.451 56.548 56.100 -0.005 0.000 0.985 249 R CB 0.089 30.413 30.300 0.041 0.000 0.880 249 R HN 0.869 nan 8.270 nan 0.000 0.451 250 G N 0.016 108.792 108.800 -0.040 0.000 2.633 250 G HA2 0.360 4.320 3.960 -0.001 0.000 0.299 250 G HA3 0.360 4.320 3.960 -0.001 0.000 0.299 250 G C -1.444 173.411 174.900 -0.076 0.000 1.501 250 G CA -0.861 44.202 45.100 -0.062 0.000 0.887 250 G HN -0.025 nan 8.290 nan 0.000 0.561 251 I N 1.246 121.762 120.570 -0.090 0.000 2.339 251 I HA 0.397 4.566 4.170 -0.001 0.000 0.290 251 I C -0.129 175.956 176.117 -0.054 0.000 0.994 251 I CA -1.058 60.200 61.300 -0.070 0.000 1.191 251 I CB 2.009 39.971 38.000 -0.063 0.000 1.343 251 I HN 0.147 nan 8.210 nan 0.000 0.458 252 V N 5.527 125.419 119.914 -0.037 0.000 2.311 252 V HA 0.329 4.448 4.120 -0.001 0.000 0.275 252 V C -0.150 175.938 176.094 -0.011 0.000 1.022 252 V CA -0.468 61.818 62.300 -0.023 0.000 0.830 252 V CB 1.113 32.930 31.823 -0.009 0.000 1.012 252 V HN 0.641 nan 8.190 nan 0.000 0.452 253 E N 3.317 123.515 120.200 -0.004 0.000 2.187 253 E HA 0.384 4.734 4.350 -0.001 0.000 0.268 253 E C 0.675 177.294 176.600 0.031 0.000 0.896 253 E CA -0.478 55.930 56.400 0.013 0.000 0.766 253 E CB 1.737 31.446 29.700 0.015 0.000 1.142 253 E HN 0.776 nan 8.360 nan 0.000 0.408 254 E N 1.753 121.976 120.200 0.038 0.000 2.447 254 E HA 0.213 4.563 4.350 -0.001 0.000 0.204 254 E C -0.192 176.447 176.600 0.065 0.000 0.977 254 E CA -0.243 56.188 56.400 0.052 0.000 0.950 254 E CB 0.492 30.224 29.700 0.053 0.000 0.975 254 E HN 0.195 nan 8.360 nan 0.000 0.496 255 S N 0.883 116.620 115.700 0.062 0.000 2.562 255 S HA 0.135 4.605 4.470 -0.001 0.000 0.275 255 S C 1.224 175.874 174.600 0.085 0.000 1.281 255 S CA -0.667 57.576 58.200 0.071 0.000 1.045 255 S CB 1.956 65.194 63.200 0.063 0.000 0.962 255 S HN 0.070 nan 8.310 nan 0.000 0.503 256 V N 3.013 122.976 119.914 0.083 0.000 2.255 256 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 256 V C 2.771 178.924 176.094 0.100 0.000 1.051 256 V CA 2.536 64.886 62.300 0.083 0.000 1.018 256 V CB -1.324 30.531 31.823 0.053 0.000 0.641 256 V HN 1.093 nan 8.190 nan 0.000 0.445 257 T N -1.751 112.851 114.554 0.080 0.000 2.857 257 T HA -0.044 4.306 4.350 -0.001 0.000 0.266 257 T C 1.987 176.766 174.700 0.133 0.000 1.048 257 T CA 1.317 63.471 62.100 0.089 0.000 1.139 257 T CB -0.823 68.079 68.868 0.057 0.000 0.874 257 T HN 0.475 nan 8.240 nan 0.000 0.455 258 G N 0.932 109.794 108.800 0.103 0.000 2.418 258 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.217 258 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.217 258 G C 1.647 176.602 174.900 0.092 0.000 1.158 258 G CA 0.839 45.993 45.100 0.090 0.000 0.771 258 G HN 0.459 nan 8.290 nan 0.000 0.545 259 V N 0.189 120.173 119.914 0.118 0.000 2.453 259 V HA -0.124 3.995 4.120 -0.001 0.000 0.247 259 V C 2.380 178.618 176.094 0.239 0.000 1.048 259 V CA 2.208 64.589 62.300 0.134 0.000 1.049 259 V CB -0.408 31.520 31.823 0.175 0.000 0.672 259 V HN 0.635 nan 8.190 nan 0.000 0.457 260 H N 0.346 119.511 119.070 0.158 0.000 2.389 260 H HA -0.099 4.457 4.556 -0.001 0.000 0.299 260 H C 2.452 177.843 175.328 0.105 0.000 1.081 260 H CA 1.779 57.917 56.048 0.150 0.000 1.345 260 H CB 0.040 29.840 29.762 0.064 0.000 1.393 260 H HN 0.259 nan 8.280 nan 0.000 0.520 261 R N -0.362 120.211 120.500 0.121 0.000 2.120 261 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 261 R C 2.279 178.552 176.300 -0.045 0.000 1.123 261 R CA 1.409 57.520 56.100 0.019 0.000 0.975 261 R CB -0.103 30.209 30.300 0.021 0.000 0.866 261 R HN 0.353 nan 8.270 nan 0.000 0.446 262 L N -1.252 119.947 121.223 -0.040 0.000 2.072 262 L HA -0.124 4.215 4.340 -0.001 0.000 0.205 262 L C 1.841 178.614 176.870 -0.161 0.000 1.079 262 L CA 1.061 55.833 54.840 -0.113 0.000 0.752 262 L CB -0.318 41.646 42.059 -0.158 0.000 0.906 262 L HN 0.120 nan 8.230 nan 0.000 0.436 263 Y N -0.207 120.024 120.300 -0.115 0.000 2.421 263 Y HA -0.238 4.312 4.550 -0.001 0.000 0.292 263 Y C 2.705 178.499 175.900 -0.176 0.000 1.136 263 Y CA 1.049 59.064 58.100 -0.142 0.000 1.255 263 Y CB -0.196 38.173 38.460 -0.152 0.000 0.991 263 Y HN 0.198 nan 8.280 nan 0.000 0.552 264 Q N 0.119 119.868 119.800 -0.085 0.000 2.020 264 Q HA -0.119 4.221 4.340 -0.001 0.000 0.198 264 Q C 2.080 178.042 176.000 -0.063 0.000 0.974 264 Q CA 1.523 57.258 55.803 -0.114 0.000 0.829 264 Q CB -0.323 28.331 28.738 -0.139 0.000 0.894 264 Q HN 0.466 nan 8.270 nan 0.000 0.433 265 L N -0.287 120.889 121.223 -0.078 0.000 1.989 265 L HA -0.114 4.225 4.340 -0.001 0.000 0.211 265 L C 1.447 178.299 176.870 -0.030 0.000 1.071 265 L CA 0.599 55.396 54.840 -0.071 0.000 0.749 265 L CB -0.602 41.379 42.059 -0.129 0.000 0.890 265 L HN 0.072 nan 8.230 nan 0.000 0.431 266 S N -0.537 115.138 115.700 -0.042 0.000 2.568 266 S HA 0.265 4.735 4.470 -0.001 0.000 0.282 266 S C 1.045 175.645 174.600 0.000 0.000 1.338 266 S CA 0.776 58.959 58.200 -0.028 0.000 1.045 266 S CB 0.924 64.081 63.200 -0.072 0.000 0.873 266 S HN 0.359 nan 8.310 nan 0.000 0.516 267 K N 1.298 121.702 120.400 0.007 0.000 3.658 267 K HA -0.270 4.050 4.320 -0.001 0.000 0.372 267 K C 1.530 178.138 176.600 0.014 0.000 0.598 267 K CA 2.623 58.918 56.287 0.014 0.000 1.635 267 K CB -2.619 29.892 32.500 0.018 0.000 1.178 267 K HN 1.786 nan 8.250 nan 0.000 0.470 268 A N 0.911 123.737 122.820 0.011 0.000 2.252 268 A HA 0.517 4.837 4.320 -0.001 0.000 0.207 268 A C 2.215 179.814 177.584 0.024 0.000 1.194 268 A CA 1.390 53.435 52.037 0.014 0.000 0.809 268 A CB -0.935 18.069 19.000 0.007 0.000 0.814 268 A HN 2.601 nan 8.150 nan 0.000 0.482 269 G N -2.475 106.341 108.800 0.028 0.000 2.422 269 G HA2 0.141 4.101 3.960 -0.001 0.000 0.290 269 G HA3 0.141 4.101 3.960 -0.001 0.000 0.290 269 G C 0.418 175.355 174.900 0.061 0.000 1.059 269 G CA 0.920 46.044 45.100 0.041 0.000 1.242 269 G HN 1.442 nan 8.290 nan 0.000 0.520 270 K N -0.859 119.584 120.400 0.072 0.000 2.726 270 K HA 0.640 4.960 4.320 -0.001 0.000 0.189 270 K C 0.785 177.479 176.600 0.157 0.000 1.691 270 K CA 0.827 57.190 56.287 0.126 0.000 1.250 270 K CB 0.148 32.713 32.500 0.108 0.000 1.705 270 K HN 1.297 nan 8.250 nan 0.000 0.606 271 L N 2.778 124.054 121.223 0.088 0.000 2.369 271 L HA 0.303 4.643 4.340 -0.001 0.000 0.279 271 L C 0.798 177.737 176.870 0.115 0.000 1.108 271 L CA -0.003 54.898 54.840 0.102 0.000 0.852 271 L CB 0.781 42.849 42.059 0.014 0.000 1.169 271 L HN 0.527 nan 8.230 nan 0.000 0.452 272 C N 3.245 122.647 119.300 0.170 0.000 2.849 272 C HA 0.649 5.109 4.460 -0.001 0.000 0.271 272 C C -0.060 174.965 174.990 0.058 0.000 1.519 272 C CA -0.758 58.334 59.018 0.122 0.000 1.783 272 C CB -0.978 26.856 27.740 0.156 0.000 2.869 272 C HN 0.574 nan 8.230 nan 0.000 0.527 273 V N 1.587 121.509 119.914 0.013 0.000 2.817 273 V HA 0.685 4.805 4.120 -0.001 0.000 0.303 273 V C -2.810 173.265 176.094 -0.032 0.000 1.151 273 V CA -1.523 60.737 62.300 -0.065 0.000 0.929 273 V CB 2.815 34.484 31.823 -0.258 0.000 1.030 273 V HN 0.192 nan 8.190 nan 0.000 0.427 274 P HA 0.434 nan 4.420 nan 0.000 0.271 274 P C -0.652 176.629 177.300 -0.031 0.000 1.216 274 P CA 0.171 63.305 63.100 0.056 0.000 0.771 274 P CB 1.419 33.182 31.700 0.105 0.000 0.864 275 A N 3.452 126.254 122.820 -0.031 0.000 2.350 275 A HA 0.799 5.118 4.320 -0.001 0.000 0.318 275 A C -0.733 176.802 177.584 -0.082 0.000 1.132 275 A CA -0.777 51.208 52.037 -0.087 0.000 0.811 275 A CB 1.276 20.199 19.000 -0.130 0.000 1.313 275 A HN 0.503 nan 8.150 nan 0.000 0.454 276 M N 1.869 121.418 119.600 -0.086 0.000 2.134 276 M HA 0.320 4.800 4.480 -0.001 0.000 0.310 276 M C -0.687 175.596 176.300 -0.028 0.000 0.966 276 M CA -0.357 54.907 55.300 -0.060 0.000 0.922 276 M CB 1.221 33.778 32.600 -0.072 0.000 1.537 276 M HN 0.687 nan 8.290 nan 0.000 0.424 277 N N 3.847 122.548 118.700 0.003 0.000 2.482 277 N HA 0.162 4.902 4.740 -0.001 0.000 0.242 277 N C 0.628 176.175 175.510 0.063 0.000 1.100 277 N CA -0.209 52.869 53.050 0.046 0.000 0.946 277 N CB 0.744 39.296 38.487 0.109 0.000 1.227 277 N HN 0.623 nan 8.380 nan 0.000 0.508 278 V N 1.524 121.468 119.914 0.050 0.000 3.052 278 V HA 0.038 4.158 4.120 -0.001 0.000 0.254 278 V C 1.829 177.960 176.094 0.061 0.000 1.100 278 V CA 0.869 63.198 62.300 0.049 0.000 1.112 278 V CB -0.559 31.285 31.823 0.035 0.000 0.738 278 V HN 0.590 nan 8.190 nan 0.000 0.469 279 N N 1.212 119.955 118.700 0.073 0.000 2.104 279 N HA -0.218 4.522 4.740 -0.001 0.000 0.190 279 N C 1.168 176.728 175.510 0.083 0.000 1.024 279 N CA 2.027 55.125 53.050 0.080 0.000 0.853 279 N CB -0.115 38.425 38.487 0.088 0.000 1.008 279 N HN 0.592 nan 8.380 nan 0.000 0.424 280 D N 0.142 120.599 120.400 0.094 0.000 2.340 280 D HA 0.009 4.648 4.640 -0.001 0.000 0.217 280 D C 0.125 176.479 176.300 0.091 0.000 1.081 280 D CA 0.014 54.070 54.000 0.093 0.000 0.842 280 D CB 0.340 41.206 40.800 0.110 0.000 0.934 280 D HN 0.092 nan 8.370 nan 0.000 0.511 281 S N 0.361 116.110 115.700 0.082 0.000 2.560 281 S HA 0.051 4.520 4.470 -0.001 0.000 0.284 281 S C 1.821 176.452 174.600 0.052 0.000 1.327 281 S CA -0.607 57.636 58.200 0.072 0.000 1.055 281 S CB 1.129 64.365 63.200 0.059 0.000 0.868 281 S HN -0.117 nan 8.310 nan 0.000 0.506 282 V N 5.262 125.197 119.914 0.035 0.000 2.217 282 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 282 V C 2.654 178.721 176.094 -0.044 0.000 1.050 282 V CA 2.772 65.053 62.300 -0.031 0.000 1.007 282 V CB -1.604 30.131 31.823 -0.147 0.000 0.639 282 V HN 1.033 nan 8.190 nan 0.000 0.452 283 T N -0.118 114.406 114.554 -0.051 0.000 2.699 283 T HA -0.311 4.039 4.350 -0.001 0.000 0.268 283 T C 1.874 176.607 174.700 0.055 0.000 1.036 283 T CA 2.201 64.298 62.100 -0.005 0.000 1.147 283 T CB -0.322 68.534 68.868 -0.019 0.000 0.862 283 T HN 0.584 nan 8.240 nan 0.000 0.446 284 K N 0.938 121.357 120.400 0.032 0.000 2.001 284 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 284 K C 2.531 179.198 176.600 0.111 0.000 1.048 284 K CA 1.250 57.571 56.287 0.056 0.000 0.932 284 K CB -0.284 32.236 32.500 0.034 0.000 0.715 284 K HN 0.148 nan 8.250 nan 0.000 0.437 285 Q N 0.784 120.634 119.800 0.084 0.000 2.077 285 Q HA -0.227 4.113 4.340 -0.001 0.000 0.206 285 Q C 1.774 177.828 176.000 0.090 0.000 0.989 285 Q CA 1.868 57.720 55.803 0.082 0.000 0.853 285 Q CB -0.059 28.718 28.738 0.065 0.000 0.907 285 Q HN 0.270 nan 8.270 nan 0.000 0.418 286 K N -0.308 120.142 120.400 0.084 0.000 2.097 286 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 286 K C 2.045 178.696 176.600 0.085 0.000 1.049 286 K CA 0.962 57.288 56.287 0.066 0.000 0.933 286 K CB -0.564 31.963 32.500 0.045 0.000 0.717 286 K HN 0.233 nan 8.250 nan 0.000 0.442 287 F N 1.753 121.718 119.950 0.024 0.000 2.293 287 F HA -0.109 4.418 4.527 -0.001 0.000 0.297 287 F C 1.587 177.443 175.800 0.094 0.000 1.089 287 F CA 1.190 59.222 58.000 0.054 0.000 1.377 287 F CB 0.099 39.126 39.000 0.045 0.000 1.051 287 F HN 0.041 nan 8.300 nan 0.000 0.511 288 D N -0.681 119.889 120.400 0.283 0.000 2.178 288 D HA -0.174 4.465 4.640 -0.001 0.000 0.202 288 D C 1.853 178.242 176.300 0.148 0.000 0.974 288 D CA 1.002 55.145 54.000 0.239 0.000 0.841 288 D CB -0.291 40.618 40.800 0.182 0.000 0.953 288 D HN 0.183 nan 8.370 nan 0.000 0.478 289 N N 0.082 118.829 118.700 0.079 0.000 2.084 289 N HA -0.106 4.633 4.740 -0.001 0.000 0.190 289 N C 1.621 177.119 175.510 -0.021 0.000 1.030 289 N CA 0.943 54.000 53.050 0.011 0.000 0.849 289 N CB -0.149 38.336 38.487 -0.004 0.000 1.012 289 N HN 0.099 nan 8.380 nan 0.000 0.423 290 L N -0.835 120.358 121.223 -0.050 0.000 2.042 290 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 290 L C 2.199 179.065 176.870 -0.007 0.000 1.076 290 L CA 1.501 56.281 54.840 -0.100 0.000 0.749 290 L CB -0.692 41.197 42.059 -0.284 0.000 0.893 290 L HN 0.372 nan 8.230 nan 0.000 0.432 291 Y N -0.356 119.913 120.300 -0.052 0.000 2.153 291 Y HA -0.257 4.293 4.550 -0.001 0.000 0.289 291 Y C 2.722 178.621 175.900 -0.001 0.000 1.127 291 Y CA 1.722 59.821 58.100 -0.000 0.000 1.131 291 Y CB -0.207 38.296 38.460 0.071 0.000 0.995 291 Y HN 0.132 nan 8.280 nan 0.000 0.505 292 C N -0.089 119.065 119.300 -0.244 0.000 2.508 292 C HA -0.150 4.310 4.460 -0.001 0.000 0.280 292 C C 2.745 177.604 174.990 -0.218 0.000 1.262 292 C CA 1.196 60.014 59.018 -0.334 0.000 1.706 292 C CB -1.284 26.362 27.740 -0.158 0.000 2.078 292 C HN 0.789 nan 8.230 nan 0.000 0.480 293 C N -0.394 118.827 119.300 -0.132 0.000 2.590 293 C HA 0.099 4.559 4.460 -0.001 0.000 0.272 293 C C 2.580 177.510 174.990 -0.101 0.000 1.338 293 C CA 0.116 59.066 59.018 -0.114 0.000 1.746 293 C CB -1.330 26.351 27.740 -0.099 0.000 2.020 293 C HN 0.634 nan 8.230 nan 0.000 0.531 294 R N 1.239 121.685 120.500 -0.089 0.000 2.064 294 R HA 0.052 4.392 4.340 -0.001 0.000 0.210 294 R C 2.042 178.304 176.300 -0.062 0.000 1.221 294 R CA 0.530 56.588 56.100 -0.071 0.000 1.055 294 R CB -0.202 30.058 30.300 -0.067 0.000 0.946 294 R HN 0.374 nan 8.270 nan 0.000 0.459 295 E N 0.317 120.488 120.200 -0.049 0.000 2.028 295 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 295 E C 1.687 178.258 176.600 -0.048 0.000 0.988 295 E CA 1.493 57.882 56.400 -0.017 0.000 0.799 295 E CB 0.037 29.777 29.700 0.067 0.000 0.755 295 E HN 0.226 nan 8.360 nan 0.000 0.447 296 S N 0.415 116.033 115.700 -0.137 0.000 2.535 296 S HA 0.027 4.496 4.470 -0.001 0.000 0.214 296 S C 1.673 176.183 174.600 -0.150 0.000 0.980 296 S CA -0.322 57.778 58.200 -0.166 0.000 0.907 296 S CB 0.167 63.135 63.200 -0.386 0.000 0.790 296 S HN 0.112 nan 8.310 nan 0.000 0.510 297 I N 2.244 122.727 120.570 -0.145 0.000 2.143 297 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 297 I C 1.239 177.288 176.117 -0.113 0.000 1.068 297 I CA 1.842 63.063 61.300 -0.132 0.000 1.326 297 I CB -0.077 37.850 38.000 -0.121 0.000 1.028 297 I HN 0.286 nan 8.210 nan 0.000 0.412 298 L N -0.326 120.841 121.223 -0.093 0.000 2.769 298 L HA 0.120 4.460 4.340 -0.001 0.000 0.240 298 L C 1.261 178.110 176.870 -0.035 0.000 1.163 298 L CA -0.190 54.596 54.840 -0.091 0.000 0.962 298 L CB -0.482 41.516 42.059 -0.101 0.000 1.258 298 L HN 0.128 nan 8.230 nan 0.000 0.513 299 D N 1.101 121.482 120.400 -0.031 0.000 2.097 299 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 299 D C 2.145 178.452 176.300 0.012 0.000 0.984 299 D CA 1.582 55.582 54.000 0.000 0.000 0.826 299 D CB -0.043 40.756 40.800 -0.002 0.000 0.973 299 D HN 0.297 nan 8.370 nan 0.000 0.460 300 G N 0.830 109.627 108.800 -0.005 0.000 2.402 300 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 300 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 300 G C 1.599 176.514 174.900 0.025 0.000 1.162 300 G CA 0.666 45.770 45.100 0.007 0.000 0.777 300 G HN 0.244 nan 8.290 nan 0.000 0.539 301 L N 0.493 121.724 121.223 0.013 0.000 2.027 301 L HA 0.142 4.481 4.340 -0.001 0.000 0.206 301 L C 2.687 179.651 176.870 0.156 0.000 1.074 301 L CA 2.052 56.918 54.840 0.044 0.000 0.745 301 L CB -0.567 41.448 42.059 -0.072 0.000 0.898 301 L HN 0.120 nan 8.230 nan 0.000 0.433 302 K N -0.705 119.794 120.400 0.164 0.000 2.026 302 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 302 K C 2.329 179.002 176.600 0.121 0.000 1.048 302 K CA 1.646 58.066 56.287 0.222 0.000 0.929 302 K CB -0.329 32.280 32.500 0.182 0.000 0.713 302 K HN 0.263 nan 8.250 nan 0.000 0.439 303 R N 0.753 121.300 120.500 0.078 0.000 2.096 303 R HA -0.153 4.186 4.340 -0.001 0.000 0.240 303 R C 1.939 178.268 176.300 0.048 0.000 1.139 303 R CA 2.252 58.383 56.100 0.052 0.000 0.952 303 R CB -0.335 29.988 30.300 0.039 0.000 0.854 303 R HN 0.377 nan 8.270 nan 0.000 0.436 304 T N -3.272 111.316 114.554 0.058 0.000 3.081 304 T HA 0.017 4.367 4.350 -0.001 0.000 0.255 304 T C 1.607 176.343 174.700 0.059 0.000 1.113 304 T CA 0.906 63.036 62.100 0.050 0.000 1.082 304 T CB 0.334 69.231 68.868 0.049 0.000 0.939 304 T HN 0.423 nan 8.240 nan 0.000 0.506 305 T N -1.497 113.106 114.554 0.082 0.000 3.038 305 T HA 0.181 4.530 4.350 -0.001 0.000 0.244 305 T C 0.481 175.191 174.700 0.016 0.000 1.016 305 T CA 0.519 62.664 62.100 0.076 0.000 1.098 305 T CB -0.306 68.652 68.868 0.150 0.000 0.954 305 T HN 0.231 nan 8.240 nan 0.000 0.469 306 D N 0.825 121.217 120.400 -0.013 0.000 2.870 306 D HA -0.109 4.530 4.640 -0.001 0.000 0.228 306 D C -0.156 176.081 176.300 -0.105 0.000 1.147 306 D CA 0.998 54.969 54.000 -0.048 0.000 0.757 306 D CB -1.921 38.867 40.800 -0.020 0.000 1.091 306 D HN 0.813 nan 8.370 nan 0.000 0.429 307 V N -2.655 117.132 119.914 -0.211 0.000 2.960 307 V HA 0.797 4.917 4.120 -0.001 0.000 0.315 307 V C 0.350 176.116 176.094 -0.547 0.000 1.087 307 V CA -1.218 60.899 62.300 -0.304 0.000 0.982 307 V CB 2.233 33.899 31.823 -0.262 0.000 1.039 307 V HN 0.159 nan 8.190 nan 0.000 0.437 308 M N 1.376 120.717 119.600 -0.431 0.000 2.318 308 M HA 0.586 5.066 4.480 -0.001 0.000 0.347 308 M C -0.587 175.404 176.300 -0.515 0.000 1.175 308 M CA -0.165 54.867 55.300 -0.445 0.000 1.075 308 M CB 1.379 33.868 32.600 -0.186 0.000 1.614 308 M HN 0.513 nan 8.290 nan 0.000 0.456 309 F N 1.105 121.054 119.950 -0.001 0.000 2.710 309 F HA 0.257 4.784 4.527 -0.001 0.000 0.298 309 F C 1.818 177.616 175.800 -0.004 0.000 1.137 309 F CA -0.001 57.997 58.000 -0.003 0.000 1.444 309 F CB -0.593 38.404 39.000 -0.005 0.000 1.111 309 F HN 0.847 nan 8.300 nan 0.000 0.580 310 G N -0.222 108.630 108.800 0.086 0.000 2.305 310 G HA2 0.329 4.288 3.960 -0.001 0.000 0.243 310 G HA3 0.329 4.288 3.960 -0.001 0.000 0.243 310 G C 1.218 176.139 174.900 0.036 0.000 1.288 310 G CA 0.195 45.328 45.100 0.055 0.000 0.901 310 G HN 0.677 nan 8.290 nan 0.000 0.516 311 G N 1.252 110.073 108.800 0.036 0.000 2.189 311 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.267 311 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.267 311 G C 0.691 175.612 174.900 0.035 0.000 0.975 311 G CA 0.906 46.021 45.100 0.026 0.000 0.644 311 G HN 0.761 nan 8.290 nan 0.000 0.537 312 K N 0.198 120.634 120.400 0.059 0.000 2.090 312 K HA 0.432 4.752 4.320 -0.001 0.000 0.250 312 K C 0.362 177.004 176.600 0.070 0.000 1.004 312 K CA -0.351 55.983 56.287 0.078 0.000 0.919 312 K CB 0.754 33.336 32.500 0.136 0.000 1.045 312 K HN 0.392 nan 8.250 nan 0.000 0.471 313 Q N 1.156 121.008 119.800 0.087 0.000 2.307 313 Q HA 0.383 4.723 4.340 -0.001 0.000 0.262 313 Q C -0.828 175.240 176.000 0.113 0.000 0.961 313 Q CA -0.682 55.184 55.803 0.104 0.000 0.882 313 Q CB 1.844 30.714 28.738 0.220 0.000 1.264 313 Q HN 0.212 nan 8.270 nan 0.000 0.446 314 V N 2.127 122.077 119.914 0.059 0.000 2.769 314 V HA 0.512 4.631 4.120 -0.001 0.000 0.312 314 V C -0.810 175.339 176.094 0.092 0.000 1.061 314 V CA -0.918 61.408 62.300 0.043 0.000 0.931 314 V CB 2.131 33.930 31.823 -0.040 0.000 1.010 314 V HN 0.503 nan 8.190 nan 0.000 0.433 315 V N 4.579 124.533 119.914 0.067 0.000 2.407 315 V HA 0.592 4.712 4.120 -0.001 0.000 0.291 315 V C -0.751 175.332 176.094 -0.018 0.000 1.018 315 V CA -0.244 62.093 62.300 0.063 0.000 0.842 315 V CB 1.892 33.749 31.823 0.056 0.000 0.996 315 V HN 0.663 nan 8.190 nan 0.000 0.426 316 V N 6.631 126.520 119.914 -0.043 0.000 2.347 316 V HA 0.339 4.458 4.120 -0.001 0.000 0.280 316 V C 0.055 176.128 176.094 -0.035 0.000 1.021 316 V CA -0.513 61.750 62.300 -0.062 0.000 0.847 316 V CB 1.328 33.090 31.823 -0.101 0.000 0.990 316 V HN 0.959 nan 8.190 nan 0.000 0.444 317 C N 4.867 124.147 119.300 -0.033 0.000 2.256 317 C HA 0.782 5.242 4.460 -0.001 0.000 0.333 317 C C 0.910 175.897 174.990 -0.004 0.000 1.183 317 C CA -0.133 58.871 59.018 -0.024 0.000 1.692 317 C CB -0.970 26.745 27.740 -0.042 0.000 2.274 317 C HN 1.312 nan 8.230 nan 0.000 0.509 318 G N 2.667 111.480 108.800 0.021 0.000 3.069 318 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.686 318 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.686 318 G C -1.170 173.789 174.900 0.099 0.000 1.161 318 G CA -0.701 44.425 45.100 0.043 0.000 0.804 318 G HN 0.721 nan 8.290 nan 0.000 0.608 319 Y N 2.825 123.098 120.300 -0.045 0.000 2.516 319 Y HA 0.537 5.087 4.550 -0.000 0.000 0.341 319 Y C 1.144 177.027 175.900 -0.028 0.000 0.912 319 Y CA 0.319 58.391 58.100 -0.047 0.000 1.167 319 Y CB 0.114 38.555 38.460 -0.032 0.000 1.195 319 Y HN 0.917 nan 8.280 nan 0.000 0.610 320 G N 0.107 108.848 108.800 -0.098 0.000 2.714 320 G HA2 0.076 4.036 3.960 -0.001 0.000 0.197 320 G HA3 0.076 4.036 3.960 -0.001 0.000 0.197 320 G C 0.682 175.470 174.900 -0.187 0.000 1.449 320 G CA -0.184 44.848 45.100 -0.113 0.000 1.065 320 G HN 0.365 nan 8.290 nan 0.000 0.575 321 E N -1.231 118.897 120.200 -0.121 0.000 2.031 321 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 321 E C 2.750 179.267 176.600 -0.138 0.000 0.994 321 E CA 1.291 57.620 56.400 -0.119 0.000 0.800 321 E CB -0.211 29.449 29.700 -0.066 0.000 0.752 321 E HN 0.151 nan 8.360 nan 0.000 0.447 322 V N 0.645 120.492 119.914 -0.112 0.000 2.307 322 V HA -0.192 3.928 4.120 -0.001 0.000 0.245 322 V C 2.354 178.365 176.094 -0.138 0.000 1.045 322 V CA 1.964 64.199 62.300 -0.108 0.000 1.024 322 V CB -1.070 30.708 31.823 -0.075 0.000 0.651 322 V HN 0.423 nan 8.190 nan 0.000 0.449 323 G N -0.206 108.506 108.800 -0.147 0.000 2.476 323 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.218 323 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.218 323 G C 1.671 176.405 174.900 -0.276 0.000 1.164 323 G CA 1.112 46.123 45.100 -0.149 0.000 0.768 323 G HN 0.469 nan 8.290 nan 0.000 0.560 324 K N 0.064 120.142 120.400 -0.536 0.000 2.063 324 K HA -0.055 4.265 4.320 -0.001 0.000 0.208 324 K C 2.765 179.217 176.600 -0.248 0.000 1.048 324 K CA 1.035 56.942 56.287 -0.634 0.000 0.928 324 K CB -0.426 31.714 32.500 -0.600 0.000 0.713 324 K HN 0.289 nan 8.250 nan 0.000 0.442 325 G N 0.724 109.409 108.800 -0.192 0.000 2.404 325 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.215 325 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.215 325 G C 1.703 176.539 174.900 -0.108 0.000 1.174 325 G CA 0.888 45.914 45.100 -0.124 0.000 0.780 325 G HN 0.412 nan 8.290 nan 0.000 0.537 326 C N 0.173 119.396 119.300 -0.128 0.000 2.436 326 C HA -0.094 4.365 4.460 -0.001 0.000 0.277 326 C C 3.161 178.072 174.990 -0.132 0.000 1.241 326 C CA 1.336 60.275 59.018 -0.132 0.000 1.721 326 C CB -1.250 26.407 27.740 -0.137 0.000 2.043 326 C HN 0.552 nan 8.230 nan 0.000 0.472 327 C N 1.012 120.223 119.300 -0.148 0.000 2.429 327 C HA -0.007 4.453 4.460 -0.001 0.000 0.277 327 C C 3.123 178.104 174.990 -0.014 0.000 1.262 327 C CA 1.280 60.169 59.018 -0.216 0.000 1.733 327 C CB -1.647 25.822 27.740 -0.452 0.000 2.010 327 C HN 0.769 nan 8.230 nan 0.000 0.483 328 A N 0.644 123.501 122.820 0.061 0.000 1.908 328 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 328 A C 2.365 179.983 177.584 0.055 0.000 1.181 328 A CA 2.241 54.346 52.037 0.114 0.000 0.627 328 A CB -0.924 18.116 19.000 0.068 0.000 0.818 328 A HN 0.587 nan 8.150 nan 0.000 0.445 329 A N -0.513 122.306 122.820 -0.002 0.000 1.898 329 A HA 0.033 4.353 4.320 -0.001 0.000 0.216 329 A C 2.176 179.753 177.584 -0.012 0.000 1.181 329 A CA 1.409 53.437 52.037 -0.016 0.000 0.620 329 A CB -0.547 18.423 19.000 -0.051 0.000 0.819 329 A HN 0.459 nan 8.150 nan 0.000 0.442 330 L N -0.619 120.580 121.223 -0.040 0.000 2.056 330 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 330 L C 2.634 179.525 176.870 0.035 0.000 1.078 330 L CA 1.709 56.527 54.840 -0.038 0.000 0.749 330 L CB -0.372 41.623 42.059 -0.106 0.000 0.901 330 L HN 0.412 nan 8.230 nan 0.000 0.433 331 K N 0.519 120.969 120.400 0.084 0.000 2.057 331 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 331 K C 2.094 178.740 176.600 0.078 0.000 1.049 331 K CA 1.424 57.792 56.287 0.134 0.000 0.931 331 K CB -0.065 32.587 32.500 0.254 0.000 0.714 331 K HN 0.284 nan 8.250 nan 0.000 0.440 332 A N 1.203 124.061 122.820 0.062 0.000 1.972 332 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 332 A C 1.984 179.594 177.584 0.043 0.000 1.169 332 A CA 1.112 53.174 52.037 0.043 0.000 0.635 332 A CB -0.390 18.630 19.000 0.033 0.000 0.810 332 A HN 0.327 nan 8.150 nan 0.000 0.446 333 L N -1.522 119.735 121.223 0.056 0.000 2.554 333 L HA 0.160 4.500 4.340 -0.001 0.000 0.226 333 L C 1.601 178.512 176.870 0.068 0.000 1.137 333 L CA 0.580 55.464 54.840 0.073 0.000 0.863 333 L CB -0.223 41.908 42.059 0.121 0.000 0.985 333 L HN 0.605 nan 8.230 nan 0.000 0.451 334 G N 0.094 108.927 108.800 0.056 0.000 2.131 334 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.223 334 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.223 334 G C 0.258 175.186 174.900 0.047 0.000 0.990 334 G CA -0.050 45.075 45.100 0.042 0.000 0.671 334 G HN 0.458 nan 8.290 nan 0.000 0.521 335 A N -0.302 122.555 122.820 0.061 0.000 2.322 335 A HA 0.779 5.099 4.320 -0.001 0.000 0.269 335 A C 0.452 178.040 177.584 0.007 0.000 1.094 335 A CA -0.347 51.722 52.037 0.054 0.000 0.807 335 A CB 0.514 19.558 19.000 0.074 0.000 1.047 335 A HN 0.761 nan 8.150 nan 0.000 0.487 336 I N 2.194 122.738 120.570 -0.043 0.000 2.301 336 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 336 I C -0.654 175.287 176.117 -0.293 0.000 1.046 336 I CA -0.157 61.048 61.300 -0.158 0.000 1.282 336 I CB 1.025 38.921 38.000 -0.174 0.000 1.409 336 I HN 0.257 nan 8.210 nan 0.000 0.484 337 V N 7.248 127.016 119.914 -0.244 0.000 2.459 337 V HA 0.402 4.522 4.120 -0.001 0.000 0.295 337 V C -0.635 175.255 176.094 -0.340 0.000 1.029 337 V CA -0.747 61.397 62.300 -0.260 0.000 0.874 337 V CB 1.234 32.926 31.823 -0.218 0.000 0.985 337 V HN 0.385 nan 8.190 nan 0.000 0.438 338 Y N 4.056 124.345 120.300 -0.018 0.000 2.487 338 Y HA 0.794 5.343 4.550 -0.001 0.000 0.337 338 Y C -0.181 175.658 175.900 -0.101 0.000 1.076 338 Y CA -1.072 57.014 58.100 -0.023 0.000 1.115 338 Y CB 1.722 40.174 38.460 -0.014 0.000 1.235 338 Y HN 0.426 nan 8.280 nan 0.000 0.468 339 I N 0.928 121.531 120.570 0.054 0.000 2.730 339 I HA 0.490 4.660 4.170 -0.001 0.000 0.298 339 I C -0.472 175.640 176.117 -0.009 0.000 1.089 339 I CA -0.437 60.838 61.300 -0.041 0.000 1.041 339 I CB 2.605 40.494 38.000 -0.185 0.000 1.235 339 I HN 0.723 nan 8.210 nan 0.000 0.423 340 T N 1.975 116.523 114.554 -0.011 0.000 2.856 340 T HA 0.779 5.129 4.350 -0.001 0.000 0.283 340 T C -0.673 174.031 174.700 0.006 0.000 1.008 340 T CA -0.537 61.558 62.100 -0.008 0.000 0.997 340 T CB 1.865 70.720 68.868 -0.022 0.000 0.992 340 T HN 0.480 nan 8.240 nan 0.000 0.454 341 E N 1.481 121.687 120.200 0.010 0.000 2.412 341 E HA 0.370 4.719 4.350 -0.001 0.000 0.279 341 E C 0.359 176.970 176.600 0.018 0.000 0.984 341 E CA -0.585 55.829 56.400 0.025 0.000 0.788 341 E CB 2.122 31.846 29.700 0.040 0.000 1.277 341 E HN 0.828 nan 8.360 nan 0.000 0.455 342 I N -2.538 118.044 120.570 0.021 0.000 3.939 342 I HA 0.351 4.521 4.170 -0.001 0.000 0.313 342 I C 0.630 176.758 176.117 0.018 0.000 1.274 342 I CA 0.006 61.316 61.300 0.016 0.000 1.301 342 I CB 0.592 38.600 38.000 0.013 0.000 1.105 342 I HN 0.074 nan 8.210 nan 0.000 0.427 343 D N 3.459 123.873 120.400 0.024 0.000 2.313 343 D HA 0.225 4.865 4.640 -0.001 0.000 0.239 343 D C -1.559 174.760 176.300 0.031 0.000 1.142 343 D CA -2.151 51.865 54.000 0.026 0.000 0.847 343 D CB 1.882 42.701 40.800 0.031 0.000 1.082 343 D HN 0.036 nan 8.370 nan 0.000 0.480 344 P HA -0.080 nan 4.420 nan 0.000 0.220 344 P C 1.798 179.115 177.300 0.028 0.000 1.148 344 P CA 0.613 63.726 63.100 0.021 0.000 0.803 344 P CB 0.666 32.374 31.700 0.014 0.000 0.782 345 I N -0.421 120.168 120.570 0.033 0.000 2.163 345 I HA -0.222 3.948 4.170 -0.001 0.000 0.240 345 I C 2.617 178.776 176.117 0.069 0.000 1.081 345 I CA 1.317 62.642 61.300 0.041 0.000 1.353 345 I CB -0.876 37.143 38.000 0.033 0.000 1.054 345 I HN 0.014 nan 8.210 nan 0.000 0.407 346 C N 0.774 120.128 119.300 0.089 0.000 2.429 346 C HA -0.124 4.336 4.460 -0.001 0.000 0.277 346 C C 3.190 178.277 174.990 0.162 0.000 1.262 346 C CA 0.893 60.012 59.018 0.168 0.000 1.733 346 C CB -1.233 26.600 27.740 0.155 0.000 2.010 346 C HN 0.598 nan 8.230 nan 0.000 0.483 347 A N 0.143 123.006 122.820 0.071 0.000 1.877 347 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 347 A C 2.037 179.618 177.584 -0.004 0.000 1.186 347 A CA 1.676 53.719 52.037 0.010 0.000 0.620 347 A CB -0.706 18.299 19.000 0.008 0.000 0.822 347 A HN 0.487 nan 8.150 nan 0.000 0.443 348 L N -0.117 121.119 121.223 0.022 0.000 2.083 348 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 348 L C 2.474 179.362 176.870 0.030 0.000 1.083 348 L CA 2.162 57.013 54.840 0.017 0.000 0.752 348 L CB -0.612 41.459 42.059 0.021 0.000 0.899 348 L HN 0.502 nan 8.230 nan 0.000 0.433 349 Q N -0.941 118.906 119.800 0.079 0.000 2.084 349 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 349 Q C 2.260 178.335 176.000 0.125 0.000 0.978 349 Q CA 1.643 57.537 55.803 0.151 0.000 0.844 349 Q CB -0.326 28.572 28.738 0.266 0.000 0.898 349 Q HN 0.704 nan 8.270 nan 0.000 0.426 350 A N 0.311 123.067 122.820 -0.106 0.000 1.877 350 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 350 A C 2.366 179.886 177.584 -0.106 0.000 1.186 350 A CA 1.346 53.135 52.037 -0.414 0.000 0.620 350 A CB -0.986 17.600 19.000 -0.690 0.000 0.822 350 A HN 0.503 nan 8.150 nan 0.000 0.443 351 C N -0.802 118.454 119.300 -0.072 0.000 2.413 351 C HA -0.157 4.302 4.460 -0.001 0.000 0.276 351 C C 2.821 177.771 174.990 -0.066 0.000 1.236 351 C CA 1.419 60.407 59.018 -0.051 0.000 1.735 351 C CB -1.063 26.660 27.740 -0.029 0.000 2.031 351 C HN 0.574 nan 8.230 nan 0.000 0.474 352 M N 0.357 119.932 119.600 -0.041 0.000 2.394 352 M HA -0.049 4.431 4.480 -0.001 0.000 0.264 352 M C 0.941 177.202 176.300 -0.066 0.000 1.073 352 M CA 1.373 56.650 55.300 -0.038 0.000 1.111 352 M CB -1.074 31.524 32.600 -0.003 0.000 1.401 352 M HN 0.367 nan 8.290 nan 0.000 0.448 353 D N 0.011 120.361 120.400 -0.083 0.000 2.328 353 D HA 0.207 4.847 4.640 -0.001 0.000 0.221 353 D C 1.169 177.136 176.300 -0.554 0.000 1.072 353 D CA 0.441 54.344 54.000 -0.162 0.000 0.850 353 D CB 0.061 40.922 40.800 0.101 0.000 0.922 353 D HN 0.481 nan 8.370 nan 0.000 0.516 354 G N 0.664 109.202 108.800 -0.437 0.000 2.182 354 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 354 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 354 G C -0.139 174.398 174.900 -0.604 0.000 1.042 354 G CA -0.295 44.525 45.100 -0.467 0.000 0.775 354 G HN 0.197 nan 8.290 nan 0.000 0.501 355 F N -0.293 119.591 119.950 -0.110 0.000 2.492 355 F HA 0.676 5.203 4.527 -0.000 0.000 0.327 355 F C 1.018 176.764 175.800 -0.091 0.000 1.079 355 F CA -1.286 56.637 58.000 -0.129 0.000 0.967 355 F CB 1.185 40.060 39.000 -0.207 0.000 1.169 355 F HN -0.059 nan 8.300 nan 0.000 0.472 356 R N 1.043 121.650 120.500 0.178 0.000 2.308 356 R HA 0.513 4.853 4.340 -0.001 0.000 0.305 356 R C -1.205 175.165 176.300 0.116 0.000 1.053 356 R CA -0.600 55.590 56.100 0.149 0.000 0.957 356 R CB 1.187 31.640 30.300 0.255 0.000 1.022 356 R HN 0.380 nan 8.270 nan 0.000 0.461 357 V N 5.452 125.395 119.914 0.048 0.000 2.334 357 V HA 0.200 4.319 4.120 -0.001 0.000 0.267 357 V C 0.346 176.449 176.094 0.016 0.000 1.040 357 V CA -0.456 61.852 62.300 0.014 0.000 0.866 357 V CB 0.892 32.708 31.823 -0.012 0.000 1.019 357 V HN 0.554 nan 8.190 nan 0.000 0.468 358 V N 2.535 122.457 119.914 0.013 0.000 3.113 358 V HA 0.681 4.801 4.120 -0.001 0.000 0.316 358 V C -0.333 175.752 176.094 -0.015 0.000 1.125 358 V CA -1.318 60.975 62.300 -0.012 0.000 1.026 358 V CB 2.069 33.864 31.823 -0.048 0.000 1.080 358 V HN 0.656 nan 8.190 nan 0.000 0.444 359 K N 1.059 121.448 120.400 -0.019 0.000 2.234 359 K HA 0.359 4.678 4.320 -0.001 0.000 0.282 359 K C 0.613 177.204 176.600 -0.016 0.000 1.039 359 K CA -0.609 55.674 56.287 -0.007 0.000 0.928 359 K CB 1.558 34.061 32.500 0.006 0.000 1.039 359 K HN 0.693 nan 8.250 nan 0.000 0.470 360 L N 3.679 124.889 121.223 -0.021 0.000 2.103 360 L HA -0.298 4.042 4.340 -0.001 0.000 0.215 360 L C 1.335 178.207 176.870 0.003 0.000 1.080 360 L CA 1.972 56.773 54.840 -0.066 0.000 0.764 360 L CB -0.555 41.358 42.059 -0.243 0.000 0.890 360 L HN 0.666 nan 8.230 nan 0.000 0.435 361 N N -0.036 118.715 118.700 0.084 0.000 2.289 361 N HA -0.173 4.566 4.740 -0.001 0.000 0.184 361 N C 1.659 177.164 175.510 -0.009 0.000 1.016 361 N CA 1.342 54.436 53.050 0.073 0.000 0.872 361 N CB -0.140 38.383 38.487 0.060 0.000 0.973 361 N HN 0.586 nan 8.380 nan 0.000 0.433 362 E N -0.174 120.001 120.200 -0.042 0.000 2.265 362 E HA -0.095 4.254 4.350 -0.001 0.000 0.196 362 E C 1.495 178.009 176.600 -0.144 0.000 0.996 362 E CA 1.055 57.404 56.400 -0.086 0.000 0.832 362 E CB 0.267 29.910 29.700 -0.095 0.000 0.756 362 E HN 0.367 nan 8.360 nan 0.000 0.491 363 V N -2.694 117.123 119.914 -0.162 0.000 3.548 363 V HA 0.106 4.225 4.120 -0.001 0.000 0.279 363 V C 1.787 177.812 176.094 -0.115 0.000 1.446 363 V CA -0.233 61.928 62.300 -0.231 0.000 1.023 363 V CB 0.087 31.643 31.823 -0.444 0.000 0.820 363 V HN 0.005 nan 8.190 nan 0.000 0.438 364 I N 2.021 122.555 120.570 -0.059 0.000 2.300 364 I HA -0.204 3.966 4.170 -0.001 0.000 0.252 364 I C 2.475 178.570 176.117 -0.036 0.000 1.119 364 I CA 1.910 63.199 61.300 -0.018 0.000 1.384 364 I CB -0.316 37.723 38.000 0.065 0.000 1.062 364 I HN 0.291 nan 8.210 nan 0.000 0.426 365 R N -0.605 119.865 120.500 -0.050 0.000 2.276 365 R HA -0.003 4.336 4.340 -0.001 0.000 0.196 365 R C 1.810 178.078 176.300 -0.053 0.000 0.961 365 R CA 0.963 57.027 56.100 -0.060 0.000 1.024 365 R CB -0.014 30.250 30.300 -0.061 0.000 0.940 365 R HN 0.649 nan 8.270 nan 0.000 0.480 366 Q N 0.086 119.859 119.800 -0.045 0.000 2.369 366 Q HA 0.092 4.431 4.340 -0.001 0.000 0.254 366 Q C 0.628 176.639 176.000 0.018 0.000 0.858 366 Q CA -0.044 55.746 55.803 -0.020 0.000 0.961 366 Q CB 0.202 28.925 28.738 -0.026 0.000 1.119 366 Q HN 0.095 nan 8.270 nan 0.000 0.538 367 V N 1.051 120.983 119.914 0.029 0.000 2.673 367 V HA 0.027 4.147 4.120 -0.001 0.000 0.303 367 V C 0.357 176.479 176.094 0.047 0.000 1.046 367 V CA 0.206 62.552 62.300 0.077 0.000 1.126 367 V CB 0.957 32.833 31.823 0.088 0.000 0.934 367 V HN 0.167 nan 8.190 nan 0.000 0.487 368 D N 2.548 122.988 120.400 0.067 0.000 2.289 368 D HA 0.117 4.757 4.640 -0.001 0.000 0.207 368 D C 0.308 176.653 176.300 0.074 0.000 0.966 368 D CA 0.970 55.007 54.000 0.060 0.000 0.868 368 D CB 0.885 41.732 40.800 0.079 0.000 0.943 368 D HN 0.509 nan 8.370 nan 0.000 0.514 369 V N 1.319 121.279 119.914 0.076 0.000 2.733 369 V HA 0.260 4.380 4.120 -0.001 0.000 0.306 369 V C -0.367 175.740 176.094 0.022 0.000 1.084 369 V CA -0.867 61.469 62.300 0.061 0.000 0.905 369 V CB 2.933 34.802 31.823 0.076 0.000 1.010 369 V HN -0.266 nan 8.190 nan 0.000 0.424 370 V N 5.923 125.840 119.914 0.004 0.000 2.378 370 V HA 0.566 4.685 4.120 -0.001 0.000 0.288 370 V C -0.420 175.656 176.094 -0.029 0.000 1.016 370 V CA -0.305 61.986 62.300 -0.015 0.000 0.840 370 V CB 1.599 33.410 31.823 -0.019 0.000 0.994 370 V HN 0.711 nan 8.190 nan 0.000 0.431 371 I N 4.425 124.967 120.570 -0.045 0.000 2.406 371 I HA 0.484 4.654 4.170 -0.001 0.000 0.290 371 I C 0.278 176.368 176.117 -0.045 0.000 0.999 371 I CA -0.379 60.889 61.300 -0.054 0.000 1.124 371 I CB 2.376 40.325 38.000 -0.084 0.000 1.289 371 I HN 0.669 nan 8.210 nan 0.000 0.441 372 T N 1.871 116.406 114.554 -0.032 0.000 2.795 372 T HA 0.531 4.880 4.350 -0.001 0.000 0.282 372 T C -0.145 174.549 174.700 -0.010 0.000 0.980 372 T CA -0.671 61.418 62.100 -0.018 0.000 1.012 372 T CB 0.975 69.840 68.868 -0.005 0.000 0.936 372 T HN 0.778 nan 8.240 nan 0.000 0.457 373 C N 1.410 120.707 119.300 -0.006 0.000 3.235 373 C HA 0.501 4.960 4.460 -0.001 0.000 0.198 373 C C 1.476 176.467 174.990 0.001 0.000 1.527 373 C CA -0.194 58.822 59.018 -0.004 0.000 1.167 373 C CB -1.593 26.127 27.740 -0.032 0.000 1.938 373 C HN 1.046 nan 8.230 nan 0.000 0.593 374 T N -3.506 111.061 114.554 0.022 0.000 3.038 374 T HA 0.450 4.799 4.350 -0.001 0.000 0.244 374 T C 1.695 176.381 174.700 -0.022 0.000 1.016 374 T CA 1.337 63.441 62.100 0.007 0.000 1.098 374 T CB -0.018 68.860 68.868 0.017 0.000 0.954 374 T HN 1.941 nan 8.240 nan 0.000 0.469 375 G N 1.505 110.305 108.800 -0.000 0.000 2.141 375 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.242 375 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.242 375 G C -0.064 174.627 174.900 -0.348 0.000 0.982 375 G CA 0.116 45.064 45.100 -0.253 0.000 0.662 375 G HN 0.739 nan 8.290 nan 0.000 0.527 376 N N 0.199 118.904 118.700 0.007 0.000 2.525 376 N HA 0.717 5.456 4.740 -0.001 0.000 0.288 376 N C -0.034 175.595 175.510 0.199 0.000 1.242 376 N CA -0.355 52.734 53.050 0.065 0.000 0.905 376 N CB 1.285 39.790 38.487 0.030 0.000 1.258 376 N HN 0.502 nan 8.380 nan 0.000 0.551 377 K N 0.127 120.604 120.400 0.129 0.000 2.259 377 K HA 0.554 4.874 4.320 -0.001 0.000 0.249 377 K C -0.735 175.911 176.600 0.076 0.000 0.942 377 K CA -0.594 55.758 56.287 0.108 0.000 0.816 377 K CB 0.749 33.306 32.500 0.096 0.000 1.155 377 K HN 0.395 nan 8.250 nan 0.000 0.428 378 N N 0.807 119.550 118.700 0.071 0.000 2.746 378 N HA -0.148 4.592 4.740 -0.001 0.000 0.250 378 N C 0.152 175.713 175.510 0.084 0.000 1.055 378 N CA 0.811 53.908 53.050 0.079 0.000 0.699 378 N CB -1.915 36.617 38.487 0.075 0.000 0.919 378 N HN 0.450 nan 8.380 nan 0.000 0.548 379 V N -1.389 118.561 119.914 0.060 0.000 2.426 379 V HA 0.022 4.142 4.120 -0.001 0.000 0.242 379 V C 1.183 177.253 176.094 -0.040 0.000 1.036 379 V CA 1.024 63.333 62.300 0.015 0.000 1.044 379 V CB 0.406 32.229 31.823 0.000 0.000 0.688 379 V HN 0.247 nan 8.190 nan 0.000 0.462 380 V N 2.490 122.407 119.914 0.005 0.000 2.294 380 V HA 0.390 4.509 4.120 -0.001 0.000 0.272 380 V C 0.385 176.604 176.094 0.208 0.000 1.027 380 V CA -0.195 62.127 62.300 0.038 0.000 0.823 380 V CB 0.747 32.568 31.823 -0.003 0.000 1.030 380 V HN 0.618 nan 8.190 nan 0.000 0.457 381 T N 1.999 116.811 114.554 0.430 0.000 2.884 381 T HA 0.404 4.753 4.350 -0.001 0.000 0.277 381 T C 1.140 175.938 174.700 0.163 0.000 0.976 381 T CA -0.517 61.718 62.100 0.225 0.000 0.956 381 T CB 1.444 70.398 68.868 0.144 0.000 1.113 381 T HN 0.347 nan 8.240 nan 0.000 0.554 382 R N 0.771 121.336 120.500 0.108 0.000 2.083 382 R HA -0.107 4.232 4.340 -0.001 0.000 0.237 382 R C 2.060 178.423 176.300 0.104 0.000 1.137 382 R CA 2.050 58.225 56.100 0.125 0.000 0.951 382 R CB -1.291 29.069 30.300 0.099 0.000 0.851 382 R HN 0.856 nan 8.270 nan 0.000 0.434 383 E N -1.126 119.072 120.200 -0.005 0.000 2.085 383 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 383 E C 1.994 178.525 176.600 -0.115 0.000 0.994 383 E CA 2.016 58.362 56.400 -0.090 0.000 0.801 383 E CB -0.402 29.181 29.700 -0.194 0.000 0.743 383 E HN 0.644 nan 8.360 nan 0.000 0.453 384 H N -0.299 118.785 119.070 0.023 0.000 2.357 384 H HA 0.010 4.566 4.556 -0.001 0.000 0.301 384 H C 1.810 177.127 175.328 -0.018 0.000 1.082 384 H CA 1.082 57.129 56.048 -0.002 0.000 1.342 384 H CB -0.033 29.733 29.762 0.007 0.000 1.389 384 H HN 0.039 nan 8.280 nan 0.000 0.511 385 L N 0.263 121.575 121.223 0.149 0.000 2.291 385 L HA -0.117 4.223 4.340 -0.001 0.000 0.214 385 L C 1.388 178.192 176.870 -0.110 0.000 1.120 385 L CA 0.716 55.621 54.840 0.108 0.000 0.799 385 L CB 0.026 42.266 42.059 0.303 0.000 0.925 385 L HN 0.270 nan 8.230 nan 0.000 0.446 386 D N -0.413 119.961 120.400 -0.043 0.000 2.234 386 D HA -0.047 4.592 4.640 -0.001 0.000 0.205 386 D C 2.196 178.313 176.300 -0.305 0.000 0.962 386 D CA 0.627 54.499 54.000 -0.213 0.000 0.855 386 D CB 0.115 40.940 40.800 0.043 0.000 0.951 386 D HN 0.121 nan 8.370 nan 0.000 0.500 387 R N -0.169 120.224 120.500 -0.179 0.000 2.223 387 R HA 0.220 4.559 4.340 -0.001 0.000 0.198 387 R C 0.894 177.098 176.300 -0.160 0.000 0.984 387 R CA -0.109 55.904 56.100 -0.146 0.000 1.018 387 R CB -0.291 29.965 30.300 -0.074 0.000 0.945 387 R HN 0.259 nan 8.270 nan 0.000 0.479 388 M N 2.580 122.072 119.600 -0.179 0.000 2.251 388 M HA -0.043 4.437 4.480 -0.001 0.000 0.343 388 M C 0.668 176.846 176.300 -0.203 0.000 1.245 388 M CA 0.654 55.857 55.300 -0.161 0.000 1.061 388 M CB 0.380 32.888 32.600 -0.154 0.000 1.723 388 M HN -0.028 nan 8.290 nan 0.000 0.449 389 K N 2.026 122.344 120.400 -0.137 0.000 2.319 389 K HA 0.128 4.447 4.320 -0.001 0.000 0.265 389 K C -0.109 176.406 176.600 -0.141 0.000 1.000 389 K CA -0.802 55.408 56.287 -0.128 0.000 0.943 389 K CB 0.259 32.711 32.500 -0.080 0.000 0.950 389 K HN 0.542 nan 8.250 nan 0.000 0.485 390 N N 0.974 119.592 118.700 -0.136 0.000 2.294 390 N HA -0.193 4.546 4.740 -0.001 0.000 0.248 390 N C 0.024 175.472 175.510 -0.104 0.000 1.242 390 N CA 1.613 54.586 53.050 -0.128 0.000 0.848 390 N CB 0.219 38.645 38.487 -0.101 0.000 1.084 390 N HN 0.968 nan 8.380 nan 0.000 0.457 391 S N 0.159 115.787 115.700 -0.120 0.000 2.929 391 S HA -0.291 4.178 4.470 -0.001 0.000 0.271 391 S C 0.595 175.165 174.600 -0.051 0.000 1.295 391 S CA 0.692 58.830 58.200 -0.104 0.000 1.277 391 S CB -2.707 60.446 63.200 -0.079 0.000 1.557 391 S HN 0.923 nan 8.310 nan 0.000 0.666 392 C N 4.212 123.482 119.300 -0.051 0.000 2.419 392 C HA 0.344 4.804 4.460 -0.001 0.000 0.398 392 C C 0.959 175.953 174.990 0.007 0.000 1.498 392 C CA -0.454 58.552 59.018 -0.020 0.000 1.494 392 C CB -1.527 26.187 27.740 -0.043 0.000 2.485 392 C HN 0.495 nan 8.230 nan 0.000 0.608 393 I N 7.968 128.564 120.570 0.044 0.000 2.496 393 I HA 0.258 4.428 4.170 -0.001 0.000 0.285 393 I C 0.388 176.530 176.117 0.042 0.000 1.080 393 I CA 0.126 61.465 61.300 0.065 0.000 1.404 393 I CB 0.545 38.615 38.000 0.117 0.000 1.403 393 I HN 0.352 nan 8.210 nan 0.000 0.539 394 V N 6.185 126.122 119.914 0.039 0.000 2.448 394 V HA 0.416 4.536 4.120 -0.001 0.000 0.295 394 V C -0.193 175.916 176.094 0.024 0.000 1.025 394 V CA -0.448 61.868 62.300 0.026 0.000 0.859 394 V CB 2.057 33.899 31.823 0.031 0.000 0.988 394 V HN 0.937 nan 8.190 nan 0.000 0.431 395 C N 5.098 124.402 119.300 0.007 0.000 2.535 395 C HA 0.643 5.103 4.460 -0.001 0.000 0.319 395 C C -0.537 174.446 174.990 -0.011 0.000 1.171 395 C CA -0.621 58.396 59.018 -0.001 0.000 1.394 395 C CB 1.365 29.094 27.740 -0.018 0.000 1.990 395 C HN 0.944 nan 8.230 nan 0.000 0.466 396 N N 4.438 123.135 118.700 -0.006 0.000 2.425 396 N HA 0.509 5.249 4.740 -0.001 0.000 0.268 396 N C -0.064 175.437 175.510 -0.016 0.000 0.991 396 N CA -0.162 52.883 53.050 -0.010 0.000 0.931 396 N CB 0.922 39.404 38.487 -0.010 0.000 1.130 396 N HN 0.784 nan 8.380 nan 0.000 0.493 397 M N 1.572 121.160 119.600 -0.020 0.000 2.412 397 M HA 0.304 4.783 4.480 -0.001 0.000 0.315 397 M C 0.920 177.215 176.300 -0.008 0.000 1.092 397 M CA -0.424 54.860 55.300 -0.027 0.000 0.974 397 M CB 0.948 33.516 32.600 -0.053 0.000 1.437 397 M HN 0.608 nan 8.290 nan 0.000 0.524 398 G N -0.152 108.660 108.800 0.021 0.000 3.434 398 G HA2 0.198 4.158 3.960 -0.001 0.000 0.192 398 G HA3 0.198 4.158 3.960 -0.001 0.000 0.192 398 G C -0.330 174.639 174.900 0.114 0.000 1.704 398 G CA -0.160 44.983 45.100 0.072 0.000 0.936 398 G HN 0.432 nan 8.290 nan 0.000 0.623 399 H N -0.768 118.294 119.070 -0.014 0.000 2.676 399 H HA 0.610 5.166 4.556 -0.001 0.000 0.352 399 H C 0.720 176.047 175.328 -0.001 0.000 1.193 399 H CA 0.038 56.081 56.048 -0.009 0.000 1.243 399 H CB 1.161 30.912 29.762 -0.018 0.000 1.751 399 H HN 0.669 nan 8.280 nan 0.000 0.567 400 S N 0.794 116.323 115.700 -0.285 0.000 3.917 400 S HA -0.356 4.114 4.470 -0.001 0.000 0.601 400 S C 0.620 175.086 174.600 -0.224 0.000 2.206 400 S CA 2.287 60.315 58.200 -0.286 0.000 4.167 400 S CB -1.409 61.533 63.200 -0.430 0.000 0.372 400 S HN 1.254 nan 8.310 nan 0.000 0.766 401 N N -0.172 118.405 118.700 -0.206 0.000 2.453 401 N HA 0.188 4.928 4.740 -0.001 0.000 0.267 401 N C 0.017 175.475 175.510 -0.086 0.000 1.482 401 N CA 0.753 53.741 53.050 -0.104 0.000 0.841 401 N CB -0.180 38.283 38.487 -0.040 0.000 1.408 401 N HN 0.657 nan 8.380 nan 0.000 0.490 402 T N -3.869 110.593 114.554 -0.153 0.000 3.010 402 T HA 0.215 4.564 4.350 -0.001 0.000 0.257 402 T C 1.081 175.770 174.700 -0.017 0.000 1.020 402 T CA 0.042 62.102 62.100 -0.066 0.000 0.938 402 T CB 0.284 69.122 68.868 -0.051 0.000 1.049 402 T HN -0.003 nan 8.240 nan 0.000 0.522 403 E N 1.225 121.402 120.200 -0.038 0.000 2.110 403 E HA 0.025 4.375 4.350 -0.001 0.000 0.193 403 E C 0.185 176.803 176.600 0.030 0.000 0.988 403 E CA 0.840 57.257 56.400 0.027 0.000 0.804 403 E CB -0.022 29.694 29.700 0.026 0.000 0.745 403 E HN 0.587 nan 8.360 nan 0.000 0.458 404 I N 1.608 122.193 120.570 0.025 0.000 2.378 404 I HA 0.062 4.232 4.170 -0.001 0.000 0.291 404 I C -0.119 176.037 176.117 0.064 0.000 0.992 404 I CA -0.626 60.704 61.300 0.049 0.000 1.154 404 I CB 1.568 39.597 38.000 0.047 0.000 1.315 404 I HN -0.257 nan 8.210 nan 0.000 0.448 405 D N 6.011 126.463 120.400 0.087 0.000 2.498 405 D HA 0.094 4.733 4.640 -0.001 0.000 0.229 405 D C 0.917 177.282 176.300 0.108 0.000 1.188 405 D CA 0.191 54.244 54.000 0.088 0.000 1.028 405 D CB 0.772 41.625 40.800 0.089 0.000 1.087 405 D HN 0.266 nan 8.370 nan 0.000 0.510 406 V N 2.453 122.435 119.914 0.113 0.000 2.548 406 V HA -0.195 3.925 4.120 -0.001 0.000 0.249 406 V C 2.640 178.842 176.094 0.180 0.000 1.055 406 V CA 2.077 64.481 62.300 0.174 0.000 1.065 406 V CB -0.598 31.331 31.823 0.178 0.000 0.681 406 V HN 0.704 nan 8.190 nan 0.000 0.462 407 T N -1.077 113.539 114.554 0.104 0.000 2.962 407 T HA -0.147 4.203 4.350 -0.001 0.000 0.270 407 T C 1.815 176.558 174.700 0.072 0.000 1.088 407 T CA 1.621 63.761 62.100 0.066 0.000 1.127 407 T CB -0.403 68.486 68.868 0.036 0.000 0.883 407 T HN 0.611 nan 8.240 nan 0.000 0.493 408 S N 0.605 116.358 115.700 0.088 0.000 2.562 408 S HA 0.246 4.716 4.470 -0.001 0.000 0.221 408 S C 1.554 176.202 174.600 0.082 0.000 0.975 408 S CA -0.151 58.094 58.200 0.076 0.000 0.918 408 S CB -0.600 62.646 63.200 0.078 0.000 0.772 408 S HN 0.588 nan 8.310 nan 0.000 0.531 409 L N 0.478 121.784 121.223 0.140 0.000 2.667 409 L HA 0.370 4.710 4.340 -0.001 0.000 0.232 409 L C 1.941 179.013 176.870 0.337 0.000 1.138 409 L CA -0.263 54.669 54.840 0.154 0.000 0.921 409 L CB -0.019 42.128 42.059 0.147 0.000 1.180 409 L HN 0.127 nan 8.230 nan 0.000 0.487 410 R N -0.084 120.524 120.500 0.181 0.000 2.317 410 R HA 0.100 4.440 4.340 -0.001 0.000 0.208 410 R C 0.948 177.258 176.300 0.018 0.000 0.914 410 R CA 0.184 56.314 56.100 0.050 0.000 1.060 410 R CB -0.508 29.746 30.300 -0.077 0.000 1.015 410 R HN 0.334 nan 8.270 nan 0.000 0.498 411 T N -0.232 114.337 114.554 0.024 0.000 2.855 411 T HA 0.065 4.414 4.350 -0.001 0.000 0.322 411 T C -1.678 173.016 174.700 -0.011 0.000 1.088 411 T CA -0.957 61.140 62.100 -0.004 0.000 1.104 411 T CB 0.768 69.629 68.868 -0.011 0.000 0.996 411 T HN -0.099 nan 8.240 nan 0.000 0.549 412 P HA -0.037 nan 4.420 nan 0.000 0.225 412 P C 1.657 178.946 177.300 -0.018 0.000 1.156 412 P CA 0.580 63.672 63.100 -0.013 0.000 0.787 412 P CB 0.024 31.717 31.700 -0.011 0.000 0.802 413 E N 0.514 120.692 120.200 -0.036 0.000 2.208 413 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 413 E C 0.504 177.050 176.600 -0.089 0.000 0.988 413 E CA 0.641 57.012 56.400 -0.048 0.000 0.828 413 E CB -0.795 28.878 29.700 -0.045 0.000 0.763 413 E HN 0.259 nan 8.360 nan 0.000 0.478 414 L N 1.796 122.935 121.223 -0.140 0.000 2.375 414 L HA 0.284 4.624 4.340 -0.001 0.000 0.271 414 L C 0.644 177.506 176.870 -0.014 0.000 1.107 414 L CA -0.205 54.509 54.840 -0.210 0.000 0.806 414 L CB 1.361 43.183 42.059 -0.395 0.000 1.146 414 L HN 0.008 nan 8.230 nan 0.000 0.447 415 T N -1.393 113.153 114.554 -0.013 0.000 2.863 415 T HA 0.499 4.849 4.350 -0.001 0.000 0.285 415 T C -1.333 173.448 174.700 0.135 0.000 1.009 415 T CA -0.571 61.602 62.100 0.122 0.000 0.989 415 T CB 1.026 69.939 68.868 0.074 0.000 1.004 415 T HN 0.350 nan 8.240 nan 0.000 0.455 416 W N 1.908 123.191 121.300 -0.029 0.000 2.429 416 W HA 0.590 5.250 4.660 -0.000 0.000 0.314 416 W C 0.118 176.644 176.519 0.012 0.000 1.062 416 W CA -0.697 56.645 57.345 -0.004 0.000 1.211 416 W CB 1.191 30.640 29.460 -0.018 0.000 1.305 416 W HN 0.709 nan 8.180 nan 0.000 0.476 417 E N 2.149 122.465 120.200 0.193 0.000 2.185 417 E HA 0.280 4.630 4.350 -0.001 0.000 0.261 417 E C -0.527 176.112 176.600 0.066 0.000 0.879 417 E CA -1.222 55.250 56.400 0.121 0.000 0.756 417 E CB 1.561 31.323 29.700 0.105 0.000 1.152 417 E HN 0.224 nan 8.360 nan 0.000 0.416 418 R N 3.327 123.860 120.500 0.055 0.000 2.288 418 R HA 0.085 4.425 4.340 -0.001 0.000 0.330 418 R C 0.705 176.971 176.300 -0.057 0.000 1.069 418 R CA -0.061 56.047 56.100 0.015 0.000 0.941 418 R CB 0.323 30.644 30.300 0.035 0.000 0.998 418 R HN 0.393 nan 8.270 nan 0.000 0.452 419 V N 4.300 124.123 119.914 -0.151 0.000 2.255 419 V HA -0.048 4.072 4.120 -0.001 0.000 0.243 419 V C 1.202 177.239 176.094 -0.094 0.000 1.038 419 V CA 1.389 63.570 62.300 -0.198 0.000 1.008 419 V CB -0.385 31.208 31.823 -0.383 0.000 0.645 419 V HN 0.729 nan 8.190 nan 0.000 0.449 420 R N -1.322 119.136 120.500 -0.070 0.000 2.929 420 R HA 0.444 4.784 4.340 -0.001 0.000 0.259 420 R C -0.488 175.801 176.300 -0.017 0.000 1.141 420 R CA -0.445 55.634 56.100 -0.034 0.000 0.991 420 R CB 1.295 31.578 30.300 -0.028 0.000 1.287 420 R HN 0.191 nan 8.270 nan 0.000 0.450 421 S N 0.953 116.649 115.700 -0.007 0.000 2.533 421 S HA -0.020 4.450 4.470 -0.001 0.000 0.282 421 S C 0.085 174.690 174.600 0.007 0.000 1.304 421 S CA 0.568 58.768 58.200 0.000 0.000 1.063 421 S CB 0.166 63.365 63.200 -0.000 0.000 0.881 421 S HN 0.578 nan 8.310 nan 0.000 0.493 422 Q N 0.268 120.077 119.800 0.016 0.000 2.460 422 Q HA -0.152 4.187 4.340 -0.001 0.000 0.248 422 Q C -0.997 175.022 176.000 0.032 0.000 0.847 422 Q CA 0.856 56.675 55.803 0.027 0.000 1.214 422 Q CB -1.848 26.903 28.738 0.022 0.000 1.523 422 Q HN 0.527 nan 8.270 nan 0.000 0.602 423 V N 1.062 120.988 119.914 0.020 0.000 2.488 423 V HA 0.381 4.500 4.120 -0.001 0.000 0.293 423 V C -0.323 175.760 176.094 -0.018 0.000 1.027 423 V CA -0.633 61.670 62.300 0.005 0.000 0.862 423 V CB 2.024 33.834 31.823 -0.021 0.000 1.008 423 V HN 0.071 nan 8.190 nan 0.000 0.428 424 D N 1.744 122.159 120.400 0.024 0.000 2.342 424 D HA 0.449 5.089 4.640 -0.001 0.000 0.243 424 D C -0.735 175.583 176.300 0.030 0.000 1.019 424 D CA -0.473 53.547 54.000 0.033 0.000 0.864 424 D CB 2.205 43.117 40.800 0.186 0.000 1.315 424 D HN 0.608 nan 8.370 nan 0.000 0.468 425 H N 0.082 119.126 119.070 -0.044 0.000 2.519 425 H HA 0.346 4.901 4.556 -0.001 0.000 0.316 425 H C -0.450 174.752 175.328 -0.210 0.000 1.065 425 H CA -0.803 55.195 56.048 -0.083 0.000 1.264 425 H CB 1.495 31.244 29.762 -0.022 0.000 1.413 425 H HN -0.036 nan 8.280 nan 0.000 0.465 426 V N 6.559 126.355 119.914 -0.198 0.000 2.334 426 V HA 0.155 4.275 4.120 -0.001 0.000 0.267 426 V C 0.119 176.139 176.094 -0.124 0.000 1.040 426 V CA -0.459 61.551 62.300 -0.483 0.000 0.866 426 V CB 0.024 31.350 31.823 -0.827 0.000 1.019 426 V HN 0.540 nan 8.190 nan 0.000 0.468 427 I N 4.413 124.918 120.570 -0.109 0.000 2.353 427 I HA 0.322 4.491 4.170 -0.001 0.000 0.293 427 I C 0.225 176.357 176.117 0.026 0.000 0.992 427 I CA -0.064 61.276 61.300 0.066 0.000 1.268 427 I CB 0.881 38.911 38.000 0.050 0.000 1.387 427 I HN 0.497 nan 8.210 nan 0.000 0.478 428 W N 6.480 127.748 121.300 -0.054 0.000 2.303 428 W HA 0.244 4.904 4.660 -0.000 0.000 0.334 428 W C -1.479 175.030 176.519 -0.017 0.000 1.197 428 W CA -1.436 55.890 57.345 -0.031 0.000 1.262 428 W CB 1.158 30.596 29.460 -0.036 0.000 1.153 428 W HN 0.364 nan 8.180 nan 0.000 0.596 429 P HA -0.202 nan 4.420 nan 0.000 0.219 429 P C 0.998 178.358 177.300 0.101 0.000 1.146 429 P CA 1.743 64.904 63.100 0.102 0.000 0.808 429 P CB -0.017 31.729 31.700 0.076 0.000 0.779 430 D N -1.371 119.105 120.400 0.126 0.000 2.352 430 D HA -0.022 4.618 4.640 -0.001 0.000 0.232 430 D C 1.375 177.709 176.300 0.057 0.000 1.055 430 D CA 0.927 54.972 54.000 0.074 0.000 0.891 430 D CB -0.680 40.152 40.800 0.052 0.000 0.897 430 D HN 0.250 nan 8.370 nan 0.000 0.529 431 G N 1.055 109.903 108.800 0.080 0.000 2.217 431 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.246 431 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.246 431 G C 0.278 175.205 174.900 0.046 0.000 0.990 431 G CA 0.227 45.359 45.100 0.054 0.000 0.627 431 G HN 0.567 nan 8.290 nan 0.000 0.522 432 K N 1.357 121.787 120.400 0.050 0.000 2.448 432 K HA 0.332 4.652 4.320 -0.001 0.000 0.278 432 K C 0.702 177.350 176.600 0.080 0.000 1.009 432 K CA 0.011 56.288 56.287 -0.016 0.000 0.995 432 K CB 0.191 32.593 32.500 -0.163 0.000 0.917 432 K HN 0.626 nan 8.250 nan 0.000 0.481 433 R N 1.906 122.397 120.500 -0.015 0.000 2.686 433 R HA 0.450 4.790 4.340 -0.001 0.000 0.283 433 R C -1.193 175.064 176.300 -0.071 0.000 0.978 433 R CA -0.906 55.196 56.100 0.003 0.000 0.897 433 R CB 1.536 31.749 30.300 -0.144 0.000 1.192 433 R HN 0.325 nan 8.270 nan 0.000 0.457 434 V N 0.067 119.996 119.914 0.025 0.000 2.555 434 V HA 0.532 4.652 4.120 -0.001 0.000 0.302 434 V C -0.292 175.809 176.094 0.011 0.000 1.038 434 V CA -0.901 61.396 62.300 -0.005 0.000 0.887 434 V CB 1.872 33.720 31.823 0.041 0.000 0.991 434 V HN 0.550 nan 8.190 nan 0.000 0.434 435 V N 6.086 126.017 119.914 0.029 0.000 2.356 435 V HA 0.285 4.405 4.120 -0.001 0.000 0.258 435 V C 0.081 176.229 176.094 0.089 0.000 1.065 435 V CA -0.030 62.355 62.300 0.143 0.000 0.935 435 V CB 0.556 32.470 31.823 0.151 0.000 1.061 435 V HN 0.795 nan 8.190 nan 0.000 0.484 436 L N 7.317 128.577 121.223 0.062 0.000 2.264 436 L HA 0.507 4.846 4.340 -0.001 0.000 0.289 436 L C -0.278 176.624 176.870 0.054 0.000 1.044 436 L CA 0.221 55.078 54.840 0.028 0.000 0.807 436 L CB 0.871 42.901 42.059 -0.049 0.000 1.192 436 L HN 0.474 nan 8.230 nan 0.000 0.425 437 L N 6.768 128.024 121.223 0.055 0.000 2.276 437 L HA 0.550 4.889 4.340 -0.001 0.000 0.286 437 L C 1.232 178.135 176.870 0.055 0.000 1.061 437 L CA -0.521 54.351 54.840 0.054 0.000 0.807 437 L CB 1.107 43.193 42.059 0.046 0.000 1.177 437 L HN 0.910 nan 8.230 nan 0.000 0.429 438 A N 2.533 125.388 122.820 0.059 0.000 2.783 438 A HA -0.249 4.071 4.320 -0.001 0.000 0.292 438 A C 0.831 178.460 177.584 0.074 0.000 1.495 438 A CA 1.164 53.234 52.037 0.056 0.000 0.787 438 A CB -1.983 17.037 19.000 0.033 0.000 1.017 438 A HN 0.995 nan 8.150 nan 0.000 0.516 439 E N -3.307 116.969 120.200 0.126 0.000 2.328 439 E HA -0.206 4.144 4.350 -0.001 0.000 0.233 439 E C 1.337 178.007 176.600 0.117 0.000 1.219 439 E CA 1.266 57.773 56.400 0.179 0.000 0.717 439 E CB -1.955 27.838 29.700 0.155 0.000 1.210 439 E HN 2.473 nan 8.360 nan 0.000 0.381 440 G N -0.258 108.592 108.800 0.083 0.000 2.184 440 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.264 440 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.264 440 G C 0.394 175.301 174.900 0.012 0.000 0.975 440 G CA 0.646 45.774 45.100 0.047 0.000 0.642 440 G HN 0.325 nan 8.290 nan 0.000 0.536 441 R N -0.480 120.029 120.500 0.016 0.000 2.560 441 R HA 0.601 4.941 4.340 -0.001 0.000 0.270 441 R C 0.799 177.098 176.300 -0.002 0.000 1.074 441 R CA -0.745 55.352 56.100 -0.003 0.000 1.140 441 R CB 0.681 30.983 30.300 0.004 0.000 1.073 441 R HN 0.234 nan 8.270 nan 0.000 0.527 442 L N 3.331 124.550 121.223 -0.007 0.000 2.462 442 L HA -0.048 4.292 4.340 -0.001 0.000 0.272 442 L C 1.117 177.988 176.870 0.002 0.000 1.166 442 L CA 0.137 54.975 54.840 -0.003 0.000 0.880 442 L CB 0.493 42.553 42.059 0.001 0.000 1.142 442 L HN 0.724 nan 8.230 nan 0.000 0.473 443 L N 3.999 125.221 121.223 -0.000 0.000 2.013 443 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 443 L C 1.333 178.206 176.870 0.006 0.000 1.073 443 L CA 0.689 55.532 54.840 0.004 0.000 0.753 443 L CB -0.527 41.534 42.059 0.003 0.000 0.890 443 L HN 0.812 nan 8.230 nan 0.000 0.432 450 V N 4.798 124.703 119.914 -0.015 0.000 2.555 450 V HA 0.384 4.503 4.120 -0.001 0.000 0.286 450 V C -1.742 174.240 176.094 -0.187 0.000 1.044 450 V CA -1.240 60.987 62.300 -0.121 0.000 1.026 450 V CB 0.442 32.236 31.823 -0.047 0.000 0.981 450 V HN 0.821 nan 8.190 nan 0.000 0.480 451 P HA 0.059 nan 4.420 nan 0.000 0.265 451 P C 1.070 178.328 177.300 -0.070 0.000 1.187 451 P CA 0.231 63.232 63.100 -0.166 0.000 0.766 451 P CB 0.331 31.915 31.700 -0.194 0.000 0.820 452 T N 1.276 115.823 114.554 -0.011 0.000 2.803 452 T HA -0.183 4.167 4.350 -0.001 0.000 0.269 452 T C 1.311 176.020 174.700 0.016 0.000 1.052 452 T CA 1.260 63.357 62.100 -0.006 0.000 1.136 452 T CB -0.743 68.122 68.868 -0.004 0.000 0.864 452 T HN 0.372 nan 8.240 nan 0.000 0.467 453 F N 1.120 121.043 119.950 -0.046 0.000 2.259 453 F HA -0.048 4.478 4.527 -0.001 0.000 0.298 453 F C 2.187 177.909 175.800 -0.130 0.000 1.088 453 F CA 0.548 58.527 58.000 -0.036 0.000 1.358 453 F CB -0.084 38.949 39.000 0.054 0.000 1.040 453 F HN -0.083 nan 8.300 nan 0.000 0.505 454 V N 0.486 120.471 119.914 0.118 0.000 2.307 454 V HA -0.301 3.818 4.120 -0.001 0.000 0.245 454 V C 2.334 178.378 176.094 -0.083 0.000 1.045 454 V CA 1.778 64.101 62.300 0.038 0.000 1.024 454 V CB -0.674 31.164 31.823 0.025 0.000 0.651 454 V HN 0.312 nan 8.190 nan 0.000 0.449 455 L N -0.085 121.096 121.223 -0.071 0.000 2.083 455 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 455 L C 2.715 179.523 176.870 -0.103 0.000 1.083 455 L CA 1.747 56.550 54.840 -0.061 0.000 0.752 455 L CB -0.711 41.325 42.059 -0.038 0.000 0.899 455 L HN 0.385 nan 8.230 nan 0.000 0.433 456 S N 0.185 115.790 115.700 -0.158 0.000 2.370 456 S HA -0.160 4.310 4.470 -0.001 0.000 0.226 456 S C 2.003 176.507 174.600 -0.161 0.000 1.033 456 S CA 1.026 59.136 58.200 -0.151 0.000 1.011 456 S CB -0.054 63.021 63.200 -0.209 0.000 0.852 456 S HN 0.225 nan 8.310 nan 0.000 0.457 457 I N 1.501 121.810 120.570 -0.435 0.000 2.179 457 I HA -0.115 4.054 4.170 -0.001 0.000 0.242 457 I C 2.456 178.434 176.117 -0.232 0.000 1.088 457 I CA 1.582 62.548 61.300 -0.556 0.000 1.357 457 I CB -2.029 35.500 38.000 -0.785 0.000 1.051 457 I HN 0.371 nan 8.210 nan 0.000 0.409 458 T N 1.409 115.878 114.554 -0.142 0.000 2.701 458 T HA -0.087 4.263 4.350 -0.001 0.000 0.263 458 T C 2.122 176.800 174.700 -0.036 0.000 1.040 458 T CA 1.499 63.568 62.100 -0.052 0.000 1.147 458 T CB -0.426 68.438 68.868 -0.007 0.000 0.865 458 T HN 0.425 nan 8.240 nan 0.000 0.426 459 A N 1.568 124.361 122.820 -0.044 0.000 1.908 459 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 459 A C 2.563 180.122 177.584 -0.042 0.000 1.181 459 A CA 2.265 54.282 52.037 -0.034 0.000 0.627 459 A CB -1.395 17.572 19.000 -0.055 0.000 0.818 459 A HN 0.495 nan 8.150 nan 0.000 0.445 460 T N -0.373 114.147 114.554 -0.057 0.000 2.746 460 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 460 T C 2.019 176.690 174.700 -0.048 0.000 1.039 460 T CA 1.888 63.948 62.100 -0.066 0.000 1.142 460 T CB -0.564 68.277 68.868 -0.044 0.000 0.866 460 T HN 0.570 nan 8.240 nan 0.000 0.444 461 T N 2.319 116.851 114.554 -0.037 0.000 2.708 461 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 461 T C 2.172 176.875 174.700 0.005 0.000 1.037 461 T CA 1.186 63.279 62.100 -0.012 0.000 1.146 461 T CB -0.300 68.561 68.868 -0.012 0.000 0.865 461 T HN 0.467 nan 8.240 nan 0.000 0.435 462 Q N 0.534 120.338 119.800 0.008 0.000 2.050 462 Q HA -0.037 4.303 4.340 -0.001 0.000 0.202 462 Q C 2.780 178.796 176.000 0.025 0.000 0.980 462 Q CA 1.438 57.256 55.803 0.025 0.000 0.840 462 Q CB -0.349 28.414 28.738 0.042 0.000 0.898 462 Q HN 0.554 nan 8.270 nan 0.000 0.424 463 A N 0.939 123.765 122.820 0.010 0.000 1.883 463 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 463 A C 2.048 179.643 177.584 0.019 0.000 1.186 463 A CA 1.259 53.299 52.037 0.006 0.000 0.624 463 A CB -0.702 18.282 19.000 -0.025 0.000 0.822 463 A HN 0.299 nan 8.150 nan 0.000 0.444 464 L N -1.077 120.159 121.223 0.021 0.000 2.217 464 L HA -0.090 4.249 4.340 -0.001 0.000 0.211 464 L C 2.973 179.878 176.870 0.058 0.000 1.107 464 L CA 0.741 55.614 54.840 0.055 0.000 0.783 464 L CB -0.476 41.623 42.059 0.068 0.000 0.919 464 L HN 0.443 nan 8.230 nan 0.000 0.442 465 A N 0.147 122.990 122.820 0.038 0.000 1.969 465 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 465 A C 2.226 179.826 177.584 0.026 0.000 1.169 465 A CA 1.164 53.216 52.037 0.024 0.000 0.635 465 A CB -0.406 18.600 19.000 0.010 0.000 0.810 465 A HN 0.346 nan 8.150 nan 0.000 0.445 466 L N -0.865 120.379 121.223 0.036 0.000 2.095 466 L HA -0.049 4.290 4.340 -0.001 0.000 0.204 466 L C 2.337 179.257 176.870 0.083 0.000 1.080 466 L CA 0.877 55.742 54.840 0.042 0.000 0.759 466 L CB -0.351 41.720 42.059 0.021 0.000 0.914 466 L HN 0.328 nan 8.230 nan 0.000 0.439 467 I N -0.327 120.293 120.570 0.083 0.000 2.315 467 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 467 I C 2.560 178.763 176.117 0.144 0.000 1.117 467 I CA 0.988 62.361 61.300 0.121 0.000 1.404 467 I CB -0.065 37.995 38.000 0.098 0.000 1.071 467 I HN 0.249 nan 8.210 nan 0.000 0.419 468 E N 1.408 121.678 120.200 0.117 0.000 2.028 468 E HA -0.139 4.211 4.350 -0.001 0.000 0.190 468 E C 2.148 178.838 176.600 0.150 0.000 0.984 468 E CA 1.402 57.878 56.400 0.126 0.000 0.800 468 E CB -0.235 29.534 29.700 0.114 0.000 0.758 468 E HN 0.372 nan 8.360 nan 0.000 0.448 469 L N -0.282 121.000 121.223 0.098 0.000 2.156 469 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 469 L C 2.285 179.233 176.870 0.129 0.000 1.095 469 L CA 1.059 55.945 54.840 0.076 0.000 0.770 469 L CB -0.464 41.584 42.059 -0.019 0.000 0.914 469 L HN 0.254 nan 8.230 nan 0.000 0.439 470 Y N 1.187 121.501 120.300 0.023 0.000 2.163 470 Y HA -0.159 4.390 4.550 -0.001 0.000 0.288 470 Y C 2.168 178.083 175.900 0.026 0.000 1.136 470 Y CA 1.494 59.605 58.100 0.019 0.000 1.147 470 Y CB -0.070 38.401 38.460 0.018 0.000 0.987 470 Y HN 0.189 nan 8.280 nan 0.000 0.509 471 N N 0.658 119.384 118.700 0.044 0.000 2.314 471 N HA 0.169 4.909 4.740 -0.001 0.000 0.200 471 N C -0.058 175.440 175.510 -0.020 0.000 1.135 471 N CA 0.539 53.567 53.050 -0.038 0.000 0.835 471 N CB 0.067 38.581 38.487 0.045 0.000 0.989 471 N HN 0.197 nan 8.380 nan 0.000 0.478 472 A N 2.421 125.254 122.820 0.022 0.000 2.477 472 A HA 0.359 4.679 4.320 -0.001 0.000 0.246 472 A C -1.927 175.635 177.584 -0.035 0.000 1.078 472 A CA -0.742 51.315 52.037 0.033 0.000 0.770 472 A CB -0.070 19.048 19.000 0.198 0.000 1.011 472 A HN 0.012 nan 8.150 nan 0.000 0.494 473 P HA 0.285 nan 4.420 nan 0.000 0.276 473 P C -0.674 176.583 177.300 -0.071 0.000 1.244 473 P CA -0.574 62.479 63.100 -0.079 0.000 0.801 473 P CB 0.434 32.079 31.700 -0.091 0.000 1.006 474 E N 0.481 120.649 120.200 -0.054 0.000 1.791 474 E HA 0.422 4.771 4.350 -0.001 0.000 0.263 474 E C 0.563 177.138 176.600 -0.042 0.000 1.213 474 E CA -0.501 55.877 56.400 -0.037 0.000 0.991 474 E CB -1.007 28.676 29.700 -0.027 0.000 1.068 474 E HN 0.694 nan 8.360 nan 0.000 0.417 475 G N 3.122 111.889 108.800 -0.055 0.000 3.859 475 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.220 475 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.220 475 G C 1.023 175.857 174.900 -0.111 0.000 0.892 475 G CA -0.066 44.998 45.100 -0.060 0.000 0.858 475 G HN 0.388 nan 8.290 nan 0.000 0.625 476 R N -0.676 119.700 120.500 -0.207 0.000 2.062 476 R HA 0.205 4.544 4.340 -0.001 0.000 0.226 476 R C -0.173 175.809 176.300 -0.529 0.000 1.125 476 R CA 0.834 56.677 56.100 -0.429 0.000 0.966 476 R CB -0.014 29.904 30.300 -0.636 0.000 0.861 476 R HN 0.265 nan 8.270 nan 0.000 0.433 477 Y N 0.488 120.692 120.300 -0.159 0.000 2.328 477 Y HA 0.358 4.907 4.550 -0.001 0.000 0.336 477 Y C 0.666 176.592 175.900 0.044 0.000 0.960 477 Y CA -0.552 57.426 58.100 -0.203 0.000 1.134 477 Y CB 1.377 39.662 38.460 -0.292 0.000 1.166 477 Y HN 0.007 nan 8.280 nan 0.000 0.464 478 K N 1.527 122.142 120.400 0.359 0.000 2.731 478 K HA 0.340 4.660 4.320 -0.001 0.000 0.284 478 K C 0.023 176.771 176.600 0.247 0.000 1.027 478 K CA -0.512 55.926 56.287 0.253 0.000 1.040 478 K CB -0.032 32.595 32.500 0.212 0.000 1.334 478 K HN 0.797 nan 8.250 nan 0.000 0.498 479 Q N 1.239 121.122 119.800 0.138 0.000 3.181 479 Q HA 0.209 4.549 4.340 -0.001 0.000 0.293 479 Q C -1.109 174.907 176.000 0.026 0.000 1.406 479 Q CA -0.071 55.782 55.803 0.083 0.000 1.026 479 Q CB -0.067 28.709 28.738 0.063 0.000 1.630 479 Q HN 0.565 nan 8.270 nan 0.000 0.553 480 D N -0.454 119.941 120.400 -0.008 0.000 2.615 480 D HA 0.280 4.920 4.640 -0.001 0.000 0.267 480 D C -1.111 174.964 176.300 -0.374 0.000 1.236 480 D CA -0.622 53.244 54.000 -0.224 0.000 0.839 480 D CB 2.458 43.050 40.800 -0.348 0.000 1.380 480 D HN -0.012 nan 8.370 nan 0.000 0.433 481 V N 2.357 121.968 119.914 -0.504 0.000 2.498 481 V HA 0.362 4.481 4.120 -0.001 0.000 0.279 481 V C -0.560 175.225 176.094 -0.514 0.000 1.048 481 V CA -0.053 61.929 62.300 -0.529 0.000 0.967 481 V CB 0.378 31.606 31.823 -0.992 0.000 0.988 481 V HN 0.390 nan 8.190 nan 0.000 0.473 482 Y N 3.272 123.500 120.300 -0.120 0.000 2.602 482 Y HA 0.659 5.208 4.550 -0.001 0.000 0.342 482 Y C 0.091 175.985 175.900 -0.009 0.000 1.029 482 Y CA -0.975 57.109 58.100 -0.026 0.000 1.080 482 Y CB 1.614 40.035 38.460 -0.064 0.000 1.284 482 Y HN 0.379 nan 8.280 nan 0.000 0.485 483 L N 1.820 123.186 121.223 0.238 0.000 2.375 483 L HA 0.388 4.728 4.340 -0.001 0.000 0.268 483 L C -0.549 176.401 176.870 0.134 0.000 1.058 483 L CA -1.174 53.763 54.840 0.161 0.000 0.803 483 L CB 1.184 43.343 42.059 0.165 0.000 1.212 483 L HN 0.447 nan 8.230 nan 0.000 0.451 484 L N 3.491 124.771 121.223 0.095 0.000 2.499 484 L HA 0.185 4.525 4.340 -0.001 0.000 0.273 484 L C -2.112 174.823 176.870 0.107 0.000 1.195 484 L CA -0.649 54.240 54.840 0.081 0.000 0.882 484 L CB 0.030 42.128 42.059 0.065 0.000 1.133 484 L HN 0.282 nan 8.230 nan 0.000 0.483 485 P HA -0.037 nan 4.420 nan 0.000 0.266 485 P C 0.031 177.387 177.300 0.094 0.000 1.186 485 P CA 0.107 63.274 63.100 0.110 0.000 0.767 485 P CB 0.484 32.245 31.700 0.102 0.000 0.820 486 K N 2.795 123.246 120.400 0.085 0.000 2.032 486 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 486 K C 1.815 178.458 176.600 0.071 0.000 1.048 486 K CA 1.678 58.018 56.287 0.089 0.000 0.927 486 K CB -0.111 32.437 32.500 0.079 0.000 0.712 486 K HN 0.247 nan 8.250 nan 0.000 0.441 487 K N -0.339 120.078 120.400 0.028 0.000 2.147 487 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 487 K C 2.003 178.654 176.600 0.084 0.000 1.049 487 K CA 1.214 57.507 56.287 0.010 0.000 0.936 487 K CB 0.095 32.565 32.500 -0.050 0.000 0.722 487 K HN 0.129 nan 8.250 nan 0.000 0.446 488 M N 0.918 120.580 119.600 0.102 0.000 2.175 488 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 488 M C 1.589 177.980 176.300 0.152 0.000 1.063 488 M CA 1.381 56.773 55.300 0.153 0.000 1.119 488 M CB -0.721 31.952 32.600 0.122 0.000 1.377 488 M HN 0.155 nan 8.290 nan 0.000 0.415 489 D N 0.496 120.963 120.400 0.112 0.000 2.144 489 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 489 D C 1.821 178.185 176.300 0.106 0.000 0.978 489 D CA 1.132 55.182 54.000 0.083 0.000 0.833 489 D CB 0.136 40.972 40.800 0.061 0.000 0.961 489 D HN 0.463 nan 8.370 nan 0.000 0.470 490 E N -0.584 119.707 120.200 0.152 0.000 2.106 490 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 490 E C 1.924 178.678 176.600 0.257 0.000 0.984 490 E CA 0.490 57.014 56.400 0.207 0.000 0.806 490 E CB -0.111 29.736 29.700 0.244 0.000 0.750 490 E HN 0.265 nan 8.360 nan 0.000 0.458 491 Y N 1.057 121.408 120.300 0.085 0.000 2.224 491 Y HA -0.199 4.351 4.550 -0.001 0.000 0.289 491 Y C 2.036 177.983 175.900 0.079 0.000 1.146 491 Y CA 0.656 58.800 58.100 0.074 0.000 1.182 491 Y CB -0.449 38.041 38.460 0.049 0.000 0.983 491 Y HN -0.154 nan 8.280 nan 0.000 0.524 492 V N 0.188 120.140 119.914 0.064 0.000 2.295 492 V HA -0.330 3.790 4.120 -0.001 0.000 0.246 492 V C 2.697 178.858 176.094 0.111 0.000 1.049 492 V CA 1.894 64.196 62.300 0.002 0.000 1.024 492 V CB -1.592 30.227 31.823 -0.006 0.000 0.648 492 V HN 0.477 nan 8.190 nan 0.000 0.447 493 A N -0.908 121.985 122.820 0.121 0.000 1.873 493 A HA -0.215 4.104 4.320 -0.001 0.000 0.215 493 A C 2.549 180.258 177.584 0.208 0.000 1.186 493 A CA 2.108 54.240 52.037 0.158 0.000 0.616 493 A CB -0.851 18.229 19.000 0.134 0.000 0.823 493 A HN 0.454 nan 8.150 nan 0.000 0.442 494 S N -0.419 115.399 115.700 0.196 0.000 2.370 494 S HA -0.114 4.356 4.470 -0.001 0.000 0.226 494 S C 1.813 176.497 174.600 0.139 0.000 1.033 494 S CA 1.501 59.820 58.200 0.197 0.000 1.011 494 S CB -0.494 62.866 63.200 0.267 0.000 0.852 494 S HN 0.477 nan 8.310 nan 0.000 0.457 495 L N -0.049 121.196 121.223 0.036 0.000 2.456 495 L HA -0.043 4.297 4.340 -0.001 0.000 0.224 495 L C 1.699 178.407 176.870 -0.269 0.000 1.148 495 L CA 1.071 55.821 54.840 -0.150 0.000 0.825 495 L CB -0.332 41.512 42.059 -0.358 0.000 0.937 495 L HN 0.407 nan 8.230 nan 0.000 0.450 496 H N -2.048 117.028 119.070 0.010 0.000 2.740 496 H HA 0.125 4.681 4.556 -0.001 0.000 0.265 496 H C 2.000 177.531 175.328 0.339 0.000 0.978 496 H CA -0.014 56.090 56.048 0.093 0.000 1.198 496 H CB 0.420 30.227 29.762 0.075 0.000 1.467 496 H HN 0.106 nan 8.280 nan 0.000 0.511 497 L N 0.802 122.246 121.223 0.368 0.000 2.017 497 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 497 L C -0.552 176.496 176.870 0.297 0.000 1.073 497 L CA 1.220 56.289 54.840 0.381 0.000 0.745 497 L CB -1.216 40.982 42.059 0.232 0.000 0.894 497 L HN 0.248 nan 8.230 nan 0.000 0.432 498 P HA -0.108 nan 4.420 nan 0.000 0.221 498 P C 1.588 178.910 177.300 0.037 0.000 1.145 498 P CA 1.101 64.255 63.100 0.091 0.000 0.795 498 P CB 0.024 31.750 31.700 0.044 0.000 0.775 499 S N -1.601 114.093 115.700 -0.010 0.000 2.442 499 S HA -0.068 4.402 4.470 -0.001 0.000 0.236 499 S C 0.977 175.322 174.600 -0.425 0.000 1.007 499 S CA 1.091 59.170 58.200 -0.202 0.000 0.965 499 S CB -0.827 62.279 63.200 -0.157 0.000 0.773 499 S HN 0.212 nan 8.310 nan 0.000 0.504 500 F N 0.544 120.540 119.950 0.077 0.000 2.678 500 F HA 0.283 4.810 4.527 -0.001 0.000 0.305 500 F C 0.720 176.501 175.800 -0.032 0.000 1.090 500 F CA -0.363 57.647 58.000 0.017 0.000 1.272 500 F CB 0.022 39.031 39.000 0.016 0.000 1.060 500 F HN -0.004 nan 8.300 nan 0.000 0.576 501 D N 1.462 121.917 120.400 0.092 0.000 2.772 501 D HA -0.202 4.438 4.640 -0.001 0.000 0.233 501 D C 0.120 176.285 176.300 -0.224 0.000 1.143 501 D CA 0.563 54.559 54.000 -0.006 0.000 0.700 501 D CB -0.930 39.872 40.800 0.004 0.000 1.076 501 D HN 0.299 nan 8.370 nan 0.000 0.430 502 A N 0.965 123.749 122.820 -0.060 0.000 2.409 502 A HA 0.448 4.768 4.320 -0.001 0.000 0.267 502 A C -0.130 177.400 177.584 -0.091 0.000 1.127 502 A CA -0.065 51.908 52.037 -0.107 0.000 0.795 502 A CB 0.212 19.248 19.000 0.060 0.000 1.061 502 A HN 0.492 nan 8.150 nan 0.000 0.502 503 H N 2.348 121.455 119.070 0.062 0.000 2.724 503 H HA 0.354 4.909 4.556 -0.001 0.000 0.278 503 H C -0.415 174.931 175.328 0.030 0.000 1.159 503 H CA -0.737 55.338 56.048 0.045 0.000 1.254 503 H CB 0.785 30.568 29.762 0.034 0.000 1.412 503 H HN 0.605 nan 8.280 nan 0.000 0.488 504 L N 2.855 124.161 121.223 0.138 0.000 2.416 504 L HA 0.101 4.441 4.340 -0.001 0.000 0.272 504 L C 0.265 177.165 176.870 0.050 0.000 1.161 504 L CA 0.307 55.187 54.840 0.067 0.000 0.845 504 L CB 0.851 42.945 42.059 0.058 0.000 1.119 504 L HN 0.536 nan 8.230 nan 0.000 0.464 505 T N 4.690 119.248 114.554 0.007 0.000 2.869 505 T HA 0.180 4.529 4.350 -0.001 0.000 0.295 505 T C -0.184 174.505 174.700 -0.018 0.000 0.987 505 T CA -0.354 61.744 62.100 -0.003 0.000 1.109 505 T CB 0.507 69.365 68.868 -0.017 0.000 0.932 505 T HN 0.554 nan 8.240 nan 0.000 0.518 506 E N 2.788 122.991 120.200 0.005 0.000 2.197 506 E HA 0.292 4.642 4.350 -0.001 0.000 0.281 506 E C -0.361 176.251 176.600 0.020 0.000 0.995 506 E CA -0.562 55.851 56.400 0.022 0.000 0.808 506 E CB 0.753 30.474 29.700 0.035 0.000 1.093 506 E HN 0.516 nan 8.360 nan 0.000 0.394 507 L N 3.053 124.300 121.223 0.041 0.000 2.490 507 L HA 0.086 4.426 4.340 -0.001 0.000 0.274 507 L C 0.540 177.437 176.870 0.045 0.000 1.201 507 L CA -0.111 54.759 54.840 0.049 0.000 0.869 507 L CB 0.660 42.778 42.059 0.098 0.000 1.123 507 L HN 0.615 nan 8.230 nan 0.000 0.484 508 A N 2.569 125.407 122.820 0.031 0.000 2.332 508 A HA 0.091 4.410 4.320 -0.001 0.000 0.258 508 A C 0.845 178.450 177.584 0.035 0.000 1.087 508 A CA -0.480 51.572 52.037 0.025 0.000 0.802 508 A CB 0.314 19.321 19.000 0.011 0.000 1.042 508 A HN 0.828 nan 8.150 nan 0.000 0.489 509 D N -0.063 120.355 120.400 0.030 0.000 2.133 509 D HA -0.152 4.488 4.640 -0.001 0.000 0.195 509 D C 1.287 177.612 176.300 0.042 0.000 0.997 509 D CA 1.788 55.807 54.000 0.033 0.000 0.840 509 D CB 0.024 40.839 40.800 0.024 0.000 0.947 509 D HN 0.694 nan 8.370 nan 0.000 0.452 510 D N -0.211 120.211 120.400 0.037 0.000 2.194 510 D HA -0.078 4.562 4.640 -0.001 0.000 0.204 510 D C 1.833 178.179 176.300 0.076 0.000 0.964 510 D CA 0.458 54.487 54.000 0.049 0.000 0.846 510 D CB 0.329 41.145 40.800 0.027 0.000 0.962 510 D HN 0.303 nan 8.370 nan 0.000 0.490 511 Q N 0.211 120.045 119.800 0.056 0.000 2.020 511 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 511 Q C 2.232 178.309 176.000 0.128 0.000 0.982 511 Q CA 1.372 57.219 55.803 0.074 0.000 0.838 511 Q CB -0.092 28.668 28.738 0.036 0.000 0.899 511 Q HN 0.183 nan 8.270 nan 0.000 0.423 512 A N 1.129 124.010 122.820 0.101 0.000 2.019 512 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 512 A C 2.202 179.840 177.584 0.090 0.000 1.164 512 A CA 1.967 54.065 52.037 0.102 0.000 0.644 512 A CB -0.693 18.358 19.000 0.086 0.000 0.805 512 A HN 0.353 nan 8.150 nan 0.000 0.449 513 K N -1.395 119.061 120.400 0.094 0.000 2.116 513 K HA -0.028 4.292 4.320 -0.001 0.000 0.203 513 K C 1.938 178.602 176.600 0.108 0.000 1.052 513 K CA 1.253 57.589 56.287 0.082 0.000 0.952 513 K CB -1.011 31.534 32.500 0.075 0.000 0.729 513 K HN 0.617 nan 8.250 nan 0.000 0.446 514 Y N 1.006 121.317 120.300 0.018 0.000 2.070 514 Y HA 0.119 4.668 4.550 -0.001 0.000 0.279 514 Y C 0.848 176.760 175.900 0.019 0.000 1.134 514 Y CA 1.004 59.114 58.100 0.017 0.000 1.113 514 Y CB -0.229 38.241 38.460 0.016 0.000 0.981 514 Y HN 0.123 nan 8.280 nan 0.000 0.487 515 L N 0.717 122.016 121.223 0.126 0.000 2.416 515 L HA 0.219 4.558 4.340 -0.001 0.000 0.272 515 L C 1.128 178.007 176.870 0.016 0.000 1.161 515 L CA 0.071 54.934 54.840 0.037 0.000 0.845 515 L CB 0.382 42.505 42.059 0.105 0.000 1.119 515 L HN 0.295 nan 8.230 nan 0.000 0.464 516 G N 5.106 113.895 108.800 -0.019 0.000 3.102 516 G HA2 0.455 4.415 3.960 -0.001 0.000 0.264 516 G HA3 0.455 4.415 3.960 -0.001 0.000 0.264 516 G C -0.254 174.642 174.900 -0.008 0.000 0.788 516 G CA -0.133 44.957 45.100 -0.016 0.000 2.029 516 G HN 0.437 nan 8.290 nan 0.000 0.608 517 L N -1.499 119.731 121.223 0.010 0.000 2.479 517 L HA 0.505 4.845 4.340 -0.001 0.000 0.255 517 L C -0.387 176.484 176.870 0.002 0.000 1.026 517 L CA -1.382 53.453 54.840 -0.007 0.000 0.842 517 L CB 1.542 43.603 42.059 0.003 0.000 1.444 517 L HN -0.011 nan 8.230 nan 0.000 0.409 518 N N 0.567 119.238 118.700 -0.048 0.000 2.529 518 N HA 0.152 4.892 4.740 -0.001 0.000 0.278 518 N C 0.337 175.845 175.510 -0.004 0.000 1.146 518 N CA -0.260 52.766 53.050 -0.040 0.000 0.980 518 N CB 1.559 39.997 38.487 -0.082 0.000 1.124 518 N HN 0.699 nan 8.380 nan 0.000 0.458 519 K N 1.482 121.915 120.400 0.055 0.000 2.442 519 K HA -0.103 4.217 4.320 -0.001 0.000 0.200 519 K C 0.477 177.181 176.600 0.174 0.000 1.045 519 K CA 1.266 57.631 56.287 0.130 0.000 0.937 519 K CB 0.189 32.736 32.500 0.080 0.000 0.757 519 K HN 0.533 nan 8.250 nan 0.000 0.474 520 N N -1.412 117.303 118.700 0.025 0.000 2.272 520 N HA 0.011 4.750 4.740 -0.001 0.000 0.228 520 N C 0.784 176.099 175.510 -0.324 0.000 1.206 520 N CA 0.221 53.257 53.050 -0.022 0.000 0.855 520 N CB 0.450 38.920 38.487 -0.029 0.000 1.248 520 N HN 0.062 nan 8.380 nan 0.000 0.476 521 G N 2.809 111.376 108.800 -0.388 0.000 2.712 521 G HA2 0.132 4.092 3.960 -0.001 0.000 0.258 521 G HA3 0.132 4.092 3.960 -0.001 0.000 0.258 521 G C -2.400 172.059 174.900 -0.734 0.000 1.241 521 G CA -0.436 44.408 45.100 -0.426 0.000 0.923 521 G HN -0.048 nan 8.290 nan 0.000 0.548 522 P HA 0.057 nan 4.420 nan 0.000 0.262 522 P C -0.219 176.853 177.300 -0.380 0.000 1.199 522 P CA 0.142 63.033 63.100 -0.348 0.000 0.763 522 P CB 0.379 31.992 31.700 -0.145 0.000 0.790 523 F N 1.433 121.366 119.950 -0.029 0.000 2.664 523 F HA 0.111 4.637 4.527 -0.001 0.000 0.296 523 F C 1.443 177.141 175.800 -0.171 0.000 1.125 523 F CA 0.965 58.922 58.000 -0.072 0.000 1.444 523 F CB -0.073 38.898 39.000 -0.048 0.000 1.114 523 F HN 0.084 nan 8.300 nan 0.000 0.576 524 K N 0.655 121.010 120.400 -0.075 0.000 2.340 524 K HA 0.415 4.735 4.320 -0.001 0.000 0.244 524 K C -2.580 173.880 176.600 -0.234 0.000 0.973 524 K CA -2.151 53.947 56.287 -0.315 0.000 0.828 524 K CB 1.153 33.269 32.500 -0.639 0.000 1.226 524 K HN -0.228 nan 8.250 nan 0.000 0.437 525 P HA 0.063 nan 4.420 nan 0.000 0.273 525 P C 0.392 177.503 177.300 -0.315 0.000 1.250 525 P CA -0.204 62.670 63.100 -0.377 0.000 0.793 525 P CB 0.522 31.777 31.700 -0.741 0.000 1.011 526 N N 1.257 119.849 118.700 -0.179 0.000 2.166 526 N HA -0.224 4.516 4.740 -0.001 0.000 0.186 526 N C 1.598 177.140 175.510 0.054 0.000 1.019 526 N CA 1.634 54.685 53.050 0.001 0.000 0.856 526 N CB -1.184 37.355 38.487 0.086 0.000 0.993 526 N HN 0.615 nan 8.380 nan 0.000 0.426 527 Y N -1.527 118.849 120.300 0.128 0.000 2.529 527 Y HA 0.255 4.805 4.550 -0.001 0.000 0.290 527 Y C 0.593 176.557 175.900 0.107 0.000 1.177 527 Y CA -1.180 56.983 58.100 0.105 0.000 1.305 527 Y CB -1.042 37.461 38.460 0.071 0.000 1.047 527 Y HN -0.103 nan 8.280 nan 0.000 0.522 528 Y N 2.959 123.146 120.300 -0.188 0.000 2.620 528 Y HA 0.062 4.612 4.550 -0.001 0.000 0.330 528 Y C 1.171 177.053 175.900 -0.029 0.000 1.186 528 Y CA 0.058 58.042 58.100 -0.193 0.000 1.467 528 Y CB 0.638 38.832 38.460 -0.442 0.000 1.262 528 Y HN 0.137 nan 8.280 nan 0.000 0.550 529 R N 3.289 123.529 120.500 -0.433 0.000 2.308 529 R HA 0.096 4.435 4.340 -0.001 0.000 0.202 529 R C -0.823 175.478 176.300 0.002 0.000 0.898 529 R CA -0.091 55.941 56.100 -0.113 0.000 1.046 529 R CB 0.137 30.369 30.300 -0.113 0.000 1.026 529 R HN 0.798 nan 8.270 nan 0.000 0.512 530 Y N 0.000 120.086 120.300 -0.357 0.000 2.660 530 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 530 Y CA 0.000 58.072 58.100 -0.047 0.000 1.940 530 Y CB 0.000 38.550 38.460 0.150 0.000 1.050 530 Y HN 0.000 nan 8.280 nan 0.000 0.758