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 3m54_1_A DATA FIRST_RESID 116 DATA SEQUENCE HGVCWIYYPD GGSLVGEVNE DGEMTGEKIA YVYPDERTAL YGKFIDGEMI DATA SEQUENCE EGKLATLMST EEGRPHFELM PGNSVYHFDK STSSCISTNA LLPDPYESER DATA SEQUENCE VYVAESLISS AGEGLFSKVA VGPNTVMSFY NGVRITHQEV DSRDWALNGN DATA SEQUENCE TLSLDEETVI DVPEPYNHVS KYCASLGHKA NHSFTPNCIF DMFVHPRFGP DATA SEQUENCE IKCIRTLRAV EADEELTVAY GYDHSPXXXX XPEAPEWYQV ELKAFQATQQ 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 116 H HA 0.000 nan 4.556 nan 0.000 0.296 116 H C 0.000 175.335 175.328 0.012 0.000 0.993 116 H CA 0.000 56.051 56.048 0.006 0.000 1.023 116 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 117 G N 0.181 109.056 108.800 0.124 0.000 2.630 117 G HA2 0.594 4.553 3.960 -0.002 0.000 0.223 117 G HA3 0.594 4.553 3.960 -0.002 0.000 0.223 117 G C -0.905 174.048 174.900 0.088 0.000 1.434 117 G CA -0.458 44.699 45.100 0.096 0.000 1.057 117 G HN 0.443 nan 8.290 nan 0.000 0.570 118 V N -1.337 118.621 119.914 0.074 0.000 2.971 118 V HA 0.493 4.612 4.120 -0.002 0.000 0.309 118 V C -0.873 175.249 176.094 0.047 0.000 1.130 118 V CA -0.803 61.508 62.300 0.019 0.000 0.964 118 V CB 1.765 33.599 31.823 0.018 0.000 1.029 118 V HN 0.906 nan 8.190 nan 0.000 0.427 119 C N 4.004 123.280 119.300 -0.040 0.000 2.456 119 C HA 0.838 5.297 4.460 -0.002 0.000 0.325 119 C C -1.530 173.417 174.990 -0.073 0.000 1.217 119 C CA -0.572 58.457 59.018 0.020 0.000 1.687 119 C CB 0.634 28.362 27.740 -0.020 0.000 2.270 119 C HN 0.854 nan 8.230 nan 0.000 0.499 120 W N 5.412 126.677 121.300 -0.058 0.000 2.587 120 W HA 0.716 5.375 4.660 -0.001 0.000 0.324 120 W C -0.367 176.067 176.519 -0.142 0.000 1.040 120 W CA -0.755 56.510 57.345 -0.132 0.000 1.222 120 W CB 0.945 30.373 29.460 -0.054 0.000 1.381 120 W HN 0.438 nan 8.180 nan 0.000 0.483 121 I N 4.005 124.518 120.570 -0.095 0.000 2.411 121 I HA 0.234 4.403 4.170 -0.002 0.000 0.284 121 I C -1.013 174.914 176.117 -0.317 0.000 1.012 121 I CA -1.073 60.140 61.300 -0.145 0.000 1.119 121 I CB 0.796 38.668 38.000 -0.214 0.000 1.261 121 I HN 0.287 nan 8.210 nan 0.000 0.448 122 Y N 4.947 125.165 120.300 -0.137 0.000 2.310 122 Y HA 0.386 4.935 4.550 -0.001 0.000 0.326 122 Y C 0.004 175.781 175.900 -0.205 0.000 1.151 122 Y CA -0.156 57.862 58.100 -0.138 0.000 1.195 122 Y CB 1.009 39.452 38.460 -0.028 0.000 1.210 122 Y HN 0.334 nan 8.280 nan 0.000 0.483 123 Y N 3.339 123.702 120.300 0.106 0.000 2.300 123 Y HA 0.169 4.718 4.550 -0.002 0.000 0.328 123 Y C -1.177 174.766 175.900 0.071 0.000 1.270 123 Y CA -2.161 55.963 58.100 0.040 0.000 1.352 123 Y CB -0.013 38.407 38.460 -0.067 0.000 1.286 123 Y HN 0.501 nan 8.280 nan 0.000 0.536 124 P HA -0.174 nan 4.420 nan 0.000 0.218 124 P C 0.487 177.873 177.300 0.144 0.000 1.146 124 P CA 1.901 65.088 63.100 0.144 0.000 0.813 124 P CB 0.054 31.823 31.700 0.115 0.000 0.778 125 D N -2.405 118.072 120.400 0.129 0.000 2.363 125 D HA 0.066 4.705 4.640 -0.002 0.000 0.220 125 D C 1.486 177.917 176.300 0.219 0.000 0.994 125 D CA 0.972 55.063 54.000 0.151 0.000 0.890 125 D CB -0.763 40.053 40.800 0.027 0.000 0.906 125 D HN 0.234 nan 8.370 nan 0.000 0.530 126 G N -0.959 107.983 108.800 0.236 0.000 2.232 126 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.226 126 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.226 126 G C 0.700 175.806 174.900 0.343 0.000 0.996 126 G CA -0.110 45.166 45.100 0.295 0.000 0.626 126 G HN 0.775 nan 8.290 nan 0.000 0.509 127 G N 0.118 109.064 108.800 0.243 0.000 2.636 127 G HA2 0.647 4.606 3.960 -0.002 0.000 0.246 127 G HA3 0.647 4.606 3.960 -0.002 0.000 0.246 127 G C 0.308 175.204 174.900 -0.007 0.000 1.216 127 G CA 1.245 46.401 45.100 0.093 0.000 0.854 127 G HN 1.793 nan 8.290 nan 0.000 0.572 128 S N -0.819 114.645 115.700 -0.395 0.000 2.596 128 S HA 0.650 5.118 4.470 -0.002 0.000 0.270 128 S C -1.018 173.310 174.600 -0.454 0.000 1.155 128 S CA -0.972 56.908 58.200 -0.533 0.000 0.827 128 S CB 1.529 64.135 63.200 -0.989 0.000 1.130 128 S HN 0.534 nan 8.310 nan 0.000 0.467 129 L N 1.567 122.540 121.223 -0.416 0.000 2.317 129 L HA 0.871 5.210 4.340 -0.002 0.000 0.281 129 L C -0.785 175.805 176.870 -0.468 0.000 1.024 129 L CA -0.988 53.616 54.840 -0.393 0.000 0.810 129 L CB 1.766 43.629 42.059 -0.325 0.000 1.240 129 L HN 0.652 nan 8.230 nan 0.000 0.427 130 V N 2.361 121.940 119.914 -0.558 0.000 2.760 130 V HA 1.010 5.128 4.120 -0.002 0.000 0.309 130 V C -0.369 175.408 176.094 -0.528 0.000 1.077 130 V CA 0.275 62.140 62.300 -0.724 0.000 0.910 130 V CB 1.832 32.844 31.823 -1.351 0.000 1.008 130 V HN 0.908 nan 8.190 nan 0.000 0.424 131 G N 4.205 112.742 108.800 -0.438 0.000 2.313 131 G HA2 0.287 4.246 3.960 -0.002 0.000 0.296 131 G HA3 0.287 4.246 3.960 -0.002 0.000 0.296 131 G C -1.423 173.363 174.900 -0.190 0.000 1.356 131 G CA -0.800 44.135 45.100 -0.275 0.000 0.833 131 G HN 0.754 nan 8.290 nan 0.000 0.552 132 E N 0.198 120.321 120.200 -0.130 0.000 2.257 132 E HA 0.371 4.720 4.350 -0.002 0.000 0.278 132 E C 0.904 177.447 176.600 -0.096 0.000 1.049 132 E CA -0.392 55.954 56.400 -0.090 0.000 0.876 132 E CB 1.743 31.380 29.700 -0.106 0.000 1.035 132 E HN 0.673 nan 8.360 nan 0.000 0.419 133 V N 1.057 120.935 119.914 -0.060 0.000 3.083 133 V HA 0.187 4.306 4.120 -0.002 0.000 0.306 133 V C 0.407 176.478 176.094 -0.037 0.000 1.077 133 V CA -1.034 61.233 62.300 -0.054 0.000 1.073 133 V CB 1.047 32.848 31.823 -0.037 0.000 1.081 133 V HN 0.699 nan 8.190 nan 0.000 0.474 134 N N 1.460 120.138 118.700 -0.036 0.000 2.431 134 N HA 0.307 5.046 4.740 -0.002 0.000 0.289 134 N C 1.124 176.638 175.510 0.006 0.000 1.277 134 N CA 0.253 53.288 53.050 -0.025 0.000 0.972 134 N CB -0.142 38.327 38.487 -0.030 0.000 1.143 134 N HN 0.876 nan 8.380 nan 0.000 0.578 135 E N -1.112 119.095 120.200 0.012 0.000 2.267 135 E HA -0.166 4.183 4.350 -0.002 0.000 0.197 135 E C 0.378 176.986 176.600 0.013 0.000 0.998 135 E CA 1.744 58.158 56.400 0.023 0.000 0.830 135 E CB -0.837 28.874 29.700 0.019 0.000 0.751 135 E HN 0.679 nan 8.360 nan 0.000 0.491 136 D N -1.290 119.112 120.400 0.003 0.000 2.424 136 D HA 0.299 4.938 4.640 -0.002 0.000 0.220 136 D C 1.084 177.381 176.300 -0.005 0.000 1.150 136 D CA 0.541 54.540 54.000 -0.001 0.000 0.831 136 D CB 0.565 41.363 40.800 -0.004 0.000 0.981 136 D HN 0.537 nan 8.370 nan 0.000 0.500 137 G N 1.804 110.602 108.800 -0.004 0.000 2.143 137 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.248 137 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.248 137 G C 0.045 174.930 174.900 -0.025 0.000 0.991 137 G CA -0.023 45.072 45.100 -0.010 0.000 0.689 137 G HN 0.363 nan 8.290 nan 0.000 0.522 138 E N -0.130 120.053 120.200 -0.027 0.000 2.277 138 E HA 0.502 4.851 4.350 -0.002 0.000 0.274 138 E C 0.715 177.283 176.600 -0.053 0.000 1.022 138 E CA -0.870 55.508 56.400 -0.037 0.000 0.853 138 E CB 0.632 30.316 29.700 -0.027 0.000 1.086 138 E HN 0.064 nan 8.360 nan 0.000 0.397 139 M N 2.779 122.338 119.600 -0.067 0.000 3.254 139 M HA 0.113 4.592 4.480 -0.002 0.000 0.257 139 M C -0.683 175.588 176.300 -0.048 0.000 1.490 139 M CA 0.514 55.754 55.300 -0.099 0.000 1.620 139 M CB -1.008 31.503 32.600 -0.149 0.000 1.157 139 M HN 0.363 nan 8.290 nan 0.000 0.541 140 T N 0.897 115.424 114.554 -0.045 0.000 2.881 140 T HA 0.815 5.164 4.350 -0.002 0.000 0.291 140 T C 0.240 174.918 174.700 -0.036 0.000 0.990 140 T CA -0.590 61.500 62.100 -0.016 0.000 0.976 140 T CB 2.170 71.027 68.868 -0.018 0.000 0.970 140 T HN 0.825 nan 8.240 nan 0.000 0.438 141 G N 1.638 110.425 108.800 -0.021 0.000 2.327 141 G HA2 0.299 4.258 3.960 -0.002 0.000 0.291 141 G HA3 0.299 4.258 3.960 -0.002 0.000 0.291 141 G C -0.580 174.292 174.900 -0.046 0.000 1.290 141 G CA -0.600 44.471 45.100 -0.048 0.000 0.857 141 G HN 0.382 nan 8.290 nan 0.000 0.520 142 E N -0.408 119.744 120.200 -0.079 0.000 2.472 142 E HA 0.112 4.461 4.350 -0.002 0.000 0.196 142 E C 0.726 177.190 176.600 -0.226 0.000 1.033 142 E CA 0.502 56.837 56.400 -0.109 0.000 0.886 142 E CB 0.620 30.271 29.700 -0.082 0.000 0.944 142 E HN 0.469 nan 8.360 nan 0.000 0.492 143 K N 0.953 121.216 120.400 -0.229 0.000 2.934 143 K HA 0.267 4.586 4.320 -0.002 0.000 0.210 143 K C -0.212 176.225 176.600 -0.272 0.000 1.122 143 K CA -0.192 55.897 56.287 -0.331 0.000 1.033 143 K CB 1.133 33.616 32.500 -0.029 0.000 0.779 143 K HN -0.113 nan 8.250 nan 0.000 0.459 144 I N 1.485 121.852 120.570 -0.337 0.000 2.577 144 I HA 0.483 4.652 4.170 -0.002 0.000 0.300 144 I C 0.298 176.054 176.117 -0.600 0.000 0.990 144 I CA -0.799 60.232 61.300 -0.448 0.000 1.283 144 I CB 1.314 38.996 38.000 -0.529 0.000 1.411 144 I HN 0.115 nan 8.210 nan 0.000 0.515 145 A N 5.064 127.500 122.820 -0.640 0.000 2.475 145 A HA 0.554 4.873 4.320 -0.002 0.000 0.301 145 A C -1.547 175.732 177.584 -0.508 0.000 1.059 145 A CA -0.539 51.216 52.037 -0.471 0.000 0.710 145 A CB 1.357 20.171 19.000 -0.309 0.000 1.288 145 A HN 0.595 nan 8.150 nan 0.000 0.408 146 Y N 2.101 122.222 120.300 -0.298 0.000 2.313 146 Y HA 0.555 5.104 4.550 -0.002 0.000 0.332 146 Y C -0.745 175.086 175.900 -0.115 0.000 1.071 146 Y CA -0.292 57.695 58.100 -0.188 0.000 1.169 146 Y CB 1.267 39.678 38.460 -0.082 0.000 1.192 146 Y HN 0.443 nan 8.280 nan 0.000 0.487 147 V N 7.907 127.305 119.914 -0.860 0.000 2.384 147 V HA 0.229 4.347 4.120 -0.002 0.000 0.287 147 V C -0.524 175.144 176.094 -0.709 0.000 1.020 147 V CA -1.011 61.025 62.300 -0.440 0.000 0.850 147 V CB 0.489 32.292 31.823 -0.033 0.000 0.987 147 V HN 0.737 nan 8.190 nan 0.000 0.436 148 Y N 5.562 125.707 120.300 -0.257 0.000 2.279 148 Y HA 0.148 4.697 4.550 -0.001 0.000 0.350 148 Y C -1.124 174.795 175.900 0.032 0.000 1.288 148 Y CA -0.939 57.127 58.100 -0.057 0.000 1.547 148 Y CB 0.263 38.729 38.460 0.010 0.000 1.381 148 Y HN 0.454 nan 8.280 nan 0.000 0.630 149 P HA -0.109 nan 4.420 nan 0.000 0.234 149 P C 0.300 177.795 177.300 0.324 0.000 1.167 149 P CA 1.356 64.638 63.100 0.303 0.000 0.763 149 P CB 0.011 31.922 31.700 0.353 0.000 0.835 150 D N -0.426 120.225 120.400 0.420 0.000 2.363 150 D HA -0.127 4.512 4.640 -0.002 0.000 0.220 150 D C 0.423 176.880 176.300 0.262 0.000 0.994 150 D CA 0.201 54.418 54.000 0.362 0.000 0.890 150 D CB -0.923 40.123 40.800 0.410 0.000 0.906 150 D HN 0.151 nan 8.370 nan 0.000 0.530 151 E N -1.145 119.214 120.200 0.265 0.000 2.791 151 E HA -0.322 4.027 4.350 -0.002 0.000 0.271 151 E C 1.014 177.751 176.600 0.227 0.000 1.044 151 E CA 0.931 57.470 56.400 0.232 0.000 0.814 151 E CB -1.102 28.703 29.700 0.175 0.000 1.400 151 E HN 0.557 nan 8.360 nan 0.000 0.423 152 R N -0.477 120.177 120.500 0.258 0.000 2.716 152 R HA 0.076 4.415 4.340 -0.002 0.000 0.186 152 R C 0.029 176.497 176.300 0.280 0.000 0.830 152 R CA 0.596 56.837 56.100 0.235 0.000 1.059 152 R CB 0.719 31.128 30.300 0.183 0.000 1.531 152 R HN -0.000 nan 8.270 nan 0.000 0.633 153 T N 1.544 116.294 114.554 0.326 0.000 2.832 153 T HA 0.668 5.017 4.350 -0.002 0.000 0.296 153 T C -0.549 174.427 174.700 0.461 0.000 0.968 153 T CA 0.069 62.376 62.100 0.345 0.000 1.107 153 T CB 1.516 70.561 68.868 0.295 0.000 0.916 153 T HN 0.394 nan 8.240 nan 0.000 0.517 154 A N 3.155 126.200 122.820 0.376 0.000 2.539 154 A HA 0.784 5.103 4.320 -0.002 0.000 0.296 154 A C -1.295 176.425 177.584 0.228 0.000 1.073 154 A CA -0.850 51.352 52.037 0.276 0.000 0.700 154 A CB 1.257 20.356 19.000 0.165 0.000 1.296 154 A HN 0.786 nan 8.150 nan 0.000 0.405 155 L N 1.995 123.345 121.223 0.210 0.000 2.316 155 L HA 0.474 4.813 4.340 -0.002 0.000 0.280 155 L C -1.168 175.841 176.870 0.231 0.000 1.006 155 L CA -0.472 54.508 54.840 0.235 0.000 0.836 155 L CB 1.208 43.411 42.059 0.239 0.000 1.221 155 L HN 0.786 nan 8.230 nan 0.000 0.418 156 Y N 3.091 123.385 120.300 -0.009 0.000 2.376 156 Y HA 0.824 5.374 4.550 -0.001 0.000 0.340 156 Y C 0.219 176.143 175.900 0.040 0.000 0.965 156 Y CA 0.052 58.067 58.100 -0.141 0.000 1.078 156 Y CB 1.968 40.119 38.460 -0.514 0.000 1.193 156 Y HN 0.658 nan 8.280 nan 0.000 0.452 157 G N 4.865 113.410 108.800 -0.426 0.000 2.553 157 G HA2 0.004 3.963 3.960 -0.002 0.000 0.106 157 G HA3 0.004 3.963 3.960 -0.002 0.000 0.106 157 G C -1.590 173.267 174.900 -0.072 0.000 1.126 157 G CA -1.014 43.889 45.100 -0.329 0.000 1.075 157 G HN 0.632 nan 8.290 nan 0.000 0.472 158 K N 0.465 120.835 120.400 -0.050 0.000 2.276 158 K HA 0.651 4.970 4.320 -0.002 0.000 0.285 158 K C -1.361 175.225 176.600 -0.025 0.000 1.062 158 K CA -0.287 55.989 56.287 -0.019 0.000 0.918 158 K CB 0.194 32.647 32.500 -0.078 0.000 1.055 158 K HN 0.257 nan 8.250 nan 0.000 0.477 159 F N 4.153 124.033 119.950 -0.118 0.000 2.577 159 F HA 0.501 5.026 4.527 -0.003 0.000 0.318 159 F C -0.144 175.605 175.800 -0.086 0.000 1.065 159 F CA -1.076 56.867 58.000 -0.095 0.000 0.929 159 F CB 1.754 40.689 39.000 -0.108 0.000 1.237 159 F HN 0.227 nan 8.300 nan 0.000 0.468 160 I N 1.867 122.484 120.570 0.078 0.000 2.439 160 I HA 0.207 4.376 4.170 -0.002 0.000 0.285 160 I C -0.699 175.428 176.117 0.016 0.000 1.021 160 I CA -0.577 60.738 61.300 0.026 0.000 1.091 160 I CB 1.560 39.554 38.000 -0.010 0.000 1.242 160 I HN 0.642 nan 8.210 nan 0.000 0.439 161 D N 5.424 125.829 120.400 0.009 0.000 2.701 161 D HA -0.212 4.427 4.640 -0.002 0.000 0.235 161 D C 1.137 177.434 176.300 -0.005 0.000 1.155 161 D CA 1.747 55.741 54.000 -0.010 0.000 0.649 161 D CB -0.635 40.152 40.800 -0.023 0.000 1.050 161 D HN 1.111 nan 8.370 nan 0.000 0.425 162 G N -0.232 108.596 108.800 0.047 0.000 2.179 162 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.260 162 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.260 162 G C 0.116 175.112 174.900 0.159 0.000 0.977 162 G CA 0.459 45.612 45.100 0.089 0.000 0.641 162 G HN 0.698 nan 8.290 nan 0.000 0.533 163 E N 0.289 120.510 120.200 0.035 0.000 2.200 163 E HA 0.548 4.897 4.350 -0.002 0.000 0.283 163 E C 0.668 177.142 176.600 -0.211 0.000 1.015 163 E CA -0.837 55.474 56.400 -0.148 0.000 0.819 163 E CB 0.358 29.909 29.700 -0.248 0.000 1.081 163 E HN 0.352 nan 8.360 nan 0.000 0.397 164 M N 6.633 125.983 119.600 -0.416 0.000 2.251 164 M HA 0.067 4.546 4.480 -0.002 0.000 0.346 164 M C -0.125 175.907 176.300 -0.447 0.000 1.499 164 M CA -0.267 54.434 55.300 -0.998 0.000 1.128 164 M CB 0.451 32.603 32.600 -0.747 0.000 1.809 164 M HN 0.673 nan 8.290 nan 0.000 0.464 165 I N 2.817 123.113 120.570 -0.456 0.000 2.729 165 I HA 0.144 4.313 4.170 -0.002 0.000 0.256 165 I C 0.565 176.586 176.117 -0.159 0.000 1.115 165 I CA 1.089 62.271 61.300 -0.196 0.000 1.446 165 I CB -0.505 37.403 38.000 -0.154 0.000 1.176 165 I HN 0.703 nan 8.210 nan 0.000 0.446 166 E N 0.956 121.024 120.200 -0.221 0.000 2.528 166 E HA 0.461 4.810 4.350 -0.002 0.000 0.277 166 E C -0.673 175.855 176.600 -0.121 0.000 0.980 166 E CA -0.251 56.076 56.400 -0.122 0.000 0.796 166 E CB 1.194 30.840 29.700 -0.089 0.000 1.427 166 E HN 0.202 nan 8.360 nan 0.000 0.394 167 G N 4.004 112.771 108.800 -0.055 0.000 2.384 167 G HA2 0.338 4.297 3.960 -0.002 0.000 0.316 167 G HA3 0.338 4.297 3.960 -0.002 0.000 0.316 167 G C -0.570 174.453 174.900 0.205 0.000 1.160 167 G CA -0.560 44.587 45.100 0.078 0.000 0.936 167 G HN 0.300 nan 8.290 nan 0.000 0.455 168 K N 1.810 122.321 120.400 0.185 0.000 2.130 168 K HA 0.291 4.610 4.320 -0.002 0.000 0.268 168 K C -0.356 176.399 176.600 0.260 0.000 0.983 168 K CA -0.881 55.529 56.287 0.206 0.000 0.893 168 K CB 2.337 34.929 32.500 0.153 0.000 1.066 168 K HN 0.352 nan 8.250 nan 0.000 0.450 169 L N 2.584 123.991 121.223 0.306 0.000 2.513 169 L HA 0.147 4.486 4.340 -0.002 0.000 0.272 169 L C -0.574 176.410 176.870 0.191 0.000 1.187 169 L CA 0.937 55.949 54.840 0.286 0.000 0.895 169 L CB 0.067 42.318 42.059 0.320 0.000 1.147 169 L HN 0.828 nan 8.230 nan 0.000 0.483 170 A N 3.204 126.124 122.820 0.168 0.000 2.569 170 A HA 0.839 5.158 4.320 -0.002 0.000 0.290 170 A C -0.704 176.998 177.584 0.198 0.000 1.136 170 A CA -0.574 51.543 52.037 0.133 0.000 0.710 170 A CB 1.472 20.472 19.000 -0.000 0.000 1.303 170 A HN 0.585 nan 8.150 nan 0.000 0.413 171 T N 1.417 116.106 114.554 0.225 0.000 2.807 171 T HA 0.477 4.826 4.350 -0.002 0.000 0.279 171 T C -0.385 174.505 174.700 0.315 0.000 0.993 171 T CA -0.233 62.012 62.100 0.241 0.000 0.970 171 T CB 1.004 69.967 68.868 0.158 0.000 0.950 171 T HN 0.598 nan 8.240 nan 0.000 0.441 172 L N 5.001 126.416 121.223 0.320 0.000 2.369 172 L HA 0.219 4.558 4.340 -0.002 0.000 0.279 172 L C 0.933 177.836 176.870 0.055 0.000 1.108 172 L CA -0.471 54.451 54.840 0.137 0.000 0.852 172 L CB 0.257 42.413 42.059 0.163 0.000 1.169 172 L HN 0.660 nan 8.230 nan 0.000 0.452 173 M N 2.568 122.163 119.600 -0.008 0.000 2.552 173 M HA 0.157 4.636 4.480 -0.002 0.000 0.264 173 M C 0.688 176.979 176.300 -0.015 0.000 1.159 173 M CA 0.553 55.859 55.300 0.011 0.000 1.176 173 M CB -0.580 32.032 32.600 0.019 0.000 1.327 173 M HN 0.730 nan 8.290 nan 0.000 0.481 174 S N -1.562 114.110 115.700 -0.046 0.000 2.636 174 S HA 0.511 4.979 4.470 -0.002 0.000 0.268 174 S C -0.782 173.785 174.600 -0.054 0.000 1.159 174 S CA -0.732 57.429 58.200 -0.065 0.000 0.815 174 S CB 2.643 65.770 63.200 -0.122 0.000 1.130 174 S HN 0.074 nan 8.310 nan 0.000 0.471 175 T N 1.063 115.594 114.554 -0.038 0.000 2.881 175 T HA 0.635 4.984 4.350 -0.002 0.000 0.290 175 T C -1.995 172.686 174.700 -0.031 0.000 1.000 175 T CA -0.400 61.726 62.100 0.043 0.000 0.978 175 T CB 1.199 70.145 68.868 0.129 0.000 0.997 175 T HN 0.586 nan 8.240 nan 0.000 0.443 176 E N 3.401 123.595 120.200 -0.010 0.000 2.216 176 E HA 0.330 4.679 4.350 -0.002 0.000 0.260 176 E C -0.159 176.481 176.600 0.067 0.000 0.880 176 E CA -0.569 55.803 56.400 -0.047 0.000 0.765 176 E CB 1.716 31.299 29.700 -0.195 0.000 1.174 176 E HN 0.789 nan 8.360 nan 0.000 0.417 177 E N 1.376 121.603 120.200 0.045 0.000 2.586 177 E HA -0.268 4.081 4.350 -0.002 0.000 0.259 177 E C 0.867 177.534 176.600 0.110 0.000 1.107 177 E CA 1.235 57.674 56.400 0.065 0.000 0.754 177 E CB -1.624 28.116 29.700 0.067 0.000 1.335 177 E HN 1.040 nan 8.360 nan 0.000 0.411 178 G N -0.670 108.211 108.800 0.135 0.000 2.217 178 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.246 178 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.246 178 G C 0.358 175.504 174.900 0.411 0.000 0.990 178 G CA 0.180 45.432 45.100 0.254 0.000 0.627 178 G HN 0.422 nan 8.290 nan 0.000 0.522 179 R N 1.990 122.650 120.500 0.267 0.000 2.254 179 R HA 0.486 4.825 4.340 -0.002 0.000 0.318 179 R C -2.319 174.117 176.300 0.227 0.000 1.031 179 R CA -1.758 54.462 56.100 0.201 0.000 0.905 179 R CB 1.215 31.607 30.300 0.153 0.000 1.050 179 R HN 0.156 nan 8.270 nan 0.000 0.456 180 P HA 0.114 nan 4.420 nan 0.000 0.275 180 P C -1.363 175.711 177.300 -0.378 0.000 1.227 180 P CA -0.244 62.745 63.100 -0.185 0.000 0.781 180 P CB 0.989 32.359 31.700 -0.550 0.000 0.906 181 H N 1.930 120.694 119.070 -0.511 0.000 2.551 181 H HA 0.482 5.037 4.556 -0.001 0.000 0.321 181 H C -0.333 174.699 175.328 -0.494 0.000 1.028 181 H CA -0.099 55.715 56.048 -0.390 0.000 1.215 181 H CB 0.157 29.817 29.762 -0.171 0.000 1.414 181 H HN 0.233 nan 8.280 nan 0.000 0.480 182 F N 0.584 120.464 119.950 -0.118 0.000 2.483 182 F HA 0.348 4.873 4.527 -0.002 0.000 0.329 182 F C 0.635 176.360 175.800 -0.124 0.000 1.064 182 F CA -0.839 57.063 58.000 -0.164 0.000 0.986 182 F CB 1.406 40.145 39.000 -0.434 0.000 1.218 182 F HN 0.429 nan 8.300 nan 0.000 0.484 183 E N 2.132 122.421 120.200 0.147 0.000 2.187 183 E HA 0.427 4.776 4.350 -0.002 0.000 0.268 183 E C -1.337 175.317 176.600 0.089 0.000 0.896 183 E CA -0.620 55.832 56.400 0.087 0.000 0.766 183 E CB 1.231 30.978 29.700 0.079 0.000 1.142 183 E HN 0.563 nan 8.360 nan 0.000 0.408 184 L N 4.283 125.544 121.223 0.063 0.000 2.416 184 L HA 0.176 4.515 4.340 -0.002 0.000 0.272 184 L C 0.676 177.598 176.870 0.086 0.000 1.161 184 L CA -0.268 54.620 54.840 0.080 0.000 0.845 184 L CB 0.594 42.705 42.059 0.086 0.000 1.119 184 L HN 0.559 nan 8.230 nan 0.000 0.464 185 M N 3.925 123.586 119.600 0.100 0.000 2.241 185 M HA 0.276 4.755 4.480 -0.002 0.000 0.335 185 M C -1.850 174.497 176.300 0.079 0.000 1.122 185 M CA -1.639 53.717 55.300 0.093 0.000 1.164 185 M CB 0.135 32.803 32.600 0.112 0.000 1.459 185 M HN 0.321 nan 8.290 nan 0.000 0.461 186 P HA 0.457 nan 4.420 nan 0.000 0.272 186 P C 0.163 177.495 177.300 0.054 0.000 1.240 186 P CA 0.106 63.238 63.100 0.053 0.000 0.791 186 P CB 0.553 32.279 31.700 0.044 0.000 0.978 187 G N 1.122 109.947 108.800 0.042 0.000 2.526 187 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.250 187 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.250 187 G C -0.644 174.273 174.900 0.029 0.000 1.289 187 G CA -0.548 44.572 45.100 0.034 0.000 0.947 187 G HN 0.598 nan 8.290 nan 0.000 0.517 188 N N 0.521 119.229 118.700 0.013 0.000 2.646 188 N HA 0.322 5.061 4.740 -0.002 0.000 0.303 188 N C -0.411 175.074 175.510 -0.042 0.000 1.921 188 N CA -0.073 52.975 53.050 -0.004 0.000 0.872 188 N CB 1.199 39.679 38.487 -0.011 0.000 1.327 188 N HN 0.492 nan 8.380 nan 0.000 0.492 189 S N 1.036 116.722 115.700 -0.024 0.000 2.430 189 S HA 0.303 4.772 4.470 -0.002 0.000 0.282 189 S C 0.515 174.986 174.600 -0.216 0.000 1.186 189 S CA -0.483 57.642 58.200 -0.125 0.000 1.060 189 S CB 0.571 63.812 63.200 0.069 0.000 0.966 189 S HN 0.251 nan 8.310 nan 0.000 0.501 190 V N 2.390 122.021 119.914 -0.471 0.000 2.876 190 V HA 0.813 4.932 4.120 -0.002 0.000 0.312 190 V C -1.612 174.102 176.094 -0.633 0.000 1.085 190 V CA -0.960 61.133 62.300 -0.346 0.000 0.945 190 V CB 1.215 32.965 31.823 -0.123 0.000 1.017 190 V HN 0.715 nan 8.190 nan 0.000 0.428 191 Y N 2.702 123.018 120.300 0.026 0.000 2.553 191 Y HA 0.851 5.400 4.550 -0.002 0.000 0.347 191 Y C 0.063 175.955 175.900 -0.012 0.000 1.019 191 Y CA -0.704 57.388 58.100 -0.014 0.000 1.032 191 Y CB 2.136 40.563 38.460 -0.055 0.000 1.284 191 Y HN 1.040 nan 8.280 nan 0.000 0.466 192 H N -0.206 118.878 119.070 0.023 0.000 2.985 192 H HA 0.381 4.936 4.556 -0.002 0.000 0.360 192 H C -1.550 173.764 175.328 -0.022 0.000 1.221 192 H CA -1.292 54.727 56.048 -0.048 0.000 1.121 192 H CB 1.401 31.124 29.762 -0.064 0.000 1.854 192 H HN 0.637 nan 8.280 nan 0.000 0.551 193 F N 1.858 121.737 119.950 -0.119 0.000 2.602 193 F HA 0.159 4.685 4.527 -0.002 0.000 0.385 193 F C -0.058 175.679 175.800 -0.105 0.000 1.063 193 F CA 0.491 58.411 58.000 -0.134 0.000 1.233 193 F CB 0.255 39.209 39.000 -0.077 0.000 1.067 193 F HN 0.717 nan 8.300 nan 0.000 0.564 194 D N 5.042 124.982 120.400 -0.766 0.000 3.220 194 D HA 0.063 4.702 4.640 -0.002 0.000 0.309 194 D C -0.671 175.325 176.300 -0.507 0.000 1.276 194 D CA -0.422 53.251 54.000 -0.545 0.000 0.736 194 D CB -0.041 40.454 40.800 -0.509 0.000 1.304 194 D HN 0.543 nan 8.370 nan 0.000 0.582 195 K N 0.794 120.718 120.400 -0.793 0.000 2.448 195 K HA 0.215 4.534 4.320 -0.002 0.000 0.278 195 K C 0.512 176.985 176.600 -0.213 0.000 1.009 195 K CA -0.195 55.827 56.287 -0.442 0.000 0.995 195 K CB 0.540 32.786 32.500 -0.423 0.000 0.917 195 K HN 0.345 nan 8.250 nan 0.000 0.481 196 S N 2.211 117.840 115.700 -0.117 0.000 2.589 196 S HA 0.104 4.573 4.470 -0.002 0.000 0.265 196 S C 0.402 174.943 174.600 -0.097 0.000 1.342 196 S CA -0.180 57.955 58.200 -0.108 0.000 1.005 196 S CB 0.992 64.120 63.200 -0.120 0.000 0.909 196 S HN 0.751 nan 8.310 nan 0.000 0.555 197 T N -1.578 112.919 114.554 -0.094 0.000 2.768 197 T HA 0.482 4.831 4.350 -0.002 0.000 0.268 197 T C 1.092 175.744 174.700 -0.081 0.000 0.969 197 T CA -0.320 61.736 62.100 -0.074 0.000 1.008 197 T CB 0.417 69.249 68.868 -0.059 0.000 1.371 197 T HN 0.461 nan 8.240 nan 0.000 0.587 198 S N 0.556 116.217 115.700 -0.066 0.000 2.453 198 S HA 0.004 4.473 4.470 -0.002 0.000 0.231 198 S C 1.900 176.458 174.600 -0.069 0.000 1.005 198 S CA 1.154 59.313 58.200 -0.068 0.000 0.949 198 S CB -0.437 62.730 63.200 -0.054 0.000 0.774 198 S HN 0.861 nan 8.310 nan 0.000 0.510 199 S N -1.686 113.977 115.700 -0.062 0.000 2.559 199 S HA 0.251 4.719 4.470 -0.002 0.000 0.226 199 S C 0.257 174.818 174.600 -0.065 0.000 1.030 199 S CA -0.496 57.674 58.200 -0.049 0.000 0.956 199 S CB 0.020 63.204 63.200 -0.027 0.000 0.900 199 S HN 0.405 nan 8.310 nan 0.000 0.510 200 C N 1.497 120.742 119.300 -0.092 0.000 2.322 200 C HA 0.643 5.102 4.460 -0.002 0.000 0.324 200 C C 1.432 176.314 174.990 -0.181 0.000 1.249 200 C CA -1.031 57.917 59.018 -0.116 0.000 1.453 200 C CB -0.341 27.355 27.740 -0.073 0.000 2.145 200 C HN 0.698 nan 8.230 nan 0.000 0.466 201 I N 3.965 124.350 120.570 -0.308 0.000 2.500 201 I HA 0.128 4.297 4.170 -0.002 0.000 0.252 201 I C 0.766 176.775 176.117 -0.180 0.000 1.142 201 I CA 1.167 62.244 61.300 -0.373 0.000 1.451 201 I CB 0.181 37.724 38.000 -0.763 0.000 1.093 201 I HN 0.722 nan 8.210 nan 0.000 0.430 202 S N -2.025 113.610 115.700 -0.108 0.000 2.580 202 S HA 0.161 4.630 4.470 -0.002 0.000 0.281 202 S C 0.431 175.036 174.600 0.008 0.000 1.129 202 S CA -0.372 57.838 58.200 0.016 0.000 0.862 202 S CB 1.285 64.585 63.200 0.167 0.000 1.090 202 S HN 0.128 nan 8.310 nan 0.000 0.451 203 T N 2.581 117.145 114.554 0.017 0.000 2.995 203 T HA 0.086 4.435 4.350 -0.002 0.000 0.269 203 T C 0.675 175.412 174.700 0.061 0.000 1.091 203 T CA 1.096 63.223 62.100 0.046 0.000 1.128 203 T CB -0.483 68.442 68.868 0.094 0.000 0.891 203 T HN 0.580 nan 8.240 nan 0.000 0.492 204 N N 0.059 118.797 118.700 0.063 0.000 2.750 204 N HA 0.450 5.189 4.740 -0.002 0.000 0.253 204 N C 0.891 176.452 175.510 0.085 0.000 1.408 204 N CA -0.188 52.902 53.050 0.067 0.000 0.780 204 N CB 0.404 38.920 38.487 0.047 0.000 1.191 204 N HN 0.100 nan 8.380 nan 0.000 0.511 205 A N 1.573 124.464 122.820 0.118 0.000 2.024 205 A HA -0.071 4.248 4.320 -0.002 0.000 0.220 205 A C 1.435 179.039 177.584 0.034 0.000 1.164 205 A CA 1.010 53.145 52.037 0.162 0.000 0.643 205 A CB -0.182 19.000 19.000 0.304 0.000 0.806 205 A HN 0.617 nan 8.150 nan 0.000 0.451 206 L N -0.958 120.296 121.223 0.051 0.000 2.640 206 L HA 0.252 4.591 4.340 -0.002 0.000 0.230 206 L C 0.207 177.090 176.870 0.023 0.000 1.123 206 L CA -0.414 54.443 54.840 0.028 0.000 0.900 206 L CB 0.122 42.212 42.059 0.053 0.000 1.146 206 L HN 0.306 nan 8.230 nan 0.000 0.484 207 L N 2.757 124.000 121.223 0.034 0.000 2.283 207 L HA 0.442 4.781 4.340 -0.002 0.000 0.287 207 L C -2.393 174.544 176.870 0.112 0.000 1.073 207 L CA -1.723 53.156 54.840 0.066 0.000 0.822 207 L CB 0.234 42.327 42.059 0.057 0.000 1.186 207 L HN -0.207 nan 8.230 nan 0.000 0.436 208 P HA 0.105 nan 4.420 nan 0.000 0.276 208 P C -1.044 176.396 177.300 0.234 0.000 1.244 208 P CA -0.415 62.768 63.100 0.138 0.000 0.801 208 P CB 0.529 32.295 31.700 0.109 0.000 1.006 209 D N 2.310 122.860 120.400 0.250 0.000 2.351 209 D HA 0.031 4.670 4.640 -0.002 0.000 0.251 209 D C -1.409 175.005 176.300 0.190 0.000 1.137 209 D CA -1.669 52.494 54.000 0.273 0.000 0.879 209 D CB 0.972 42.071 40.800 0.497 0.000 1.181 209 D HN 0.163 nan 8.370 nan 0.000 0.448 210 P HA -0.137 nan 4.420 nan 0.000 0.222 210 P C 1.321 178.613 177.300 -0.014 0.000 1.153 210 P CA 0.696 63.835 63.100 0.064 0.000 0.798 210 P CB 0.056 31.796 31.700 0.067 0.000 0.796 211 Y N 1.727 121.862 120.300 -0.274 0.000 2.184 211 Y HA -0.113 4.436 4.550 -0.001 0.000 0.290 211 Y C 2.679 178.507 175.900 -0.119 0.000 1.129 211 Y CA 1.811 59.700 58.100 -0.352 0.000 1.144 211 Y CB -0.494 37.420 38.460 -0.911 0.000 0.995 211 Y HN -0.119 nan 8.280 nan 0.000 0.513 212 E N -0.428 119.858 120.200 0.144 0.000 2.110 212 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 212 E C 2.139 178.711 176.600 -0.047 0.000 0.988 212 E CA 1.445 57.849 56.400 0.008 0.000 0.804 212 E CB -0.176 29.613 29.700 0.148 0.000 0.745 212 E HN 0.478 nan 8.360 nan 0.000 0.458 213 S N 0.730 116.435 115.700 0.008 0.000 2.419 213 S HA -0.108 4.361 4.470 -0.002 0.000 0.233 213 S C 1.412 175.998 174.600 -0.024 0.000 1.016 213 S CA 0.827 59.036 58.200 0.014 0.000 0.974 213 S CB -0.079 63.148 63.200 0.045 0.000 0.786 213 S HN 0.277 nan 8.310 nan 0.000 0.492 214 E N 0.594 120.740 120.200 -0.091 0.000 2.478 214 E HA 0.119 4.468 4.350 -0.002 0.000 0.194 214 E C 1.684 178.212 176.600 -0.120 0.000 1.045 214 E CA 0.290 56.628 56.400 -0.102 0.000 0.868 214 E CB 0.107 29.729 29.700 -0.132 0.000 0.885 214 E HN 0.450 nan 8.360 nan 0.000 0.505 215 R N -0.119 120.287 120.500 -0.157 0.000 2.287 215 R HA 0.132 4.471 4.340 -0.002 0.000 0.197 215 R C 0.740 177.003 176.300 -0.060 0.000 0.900 215 R CA 0.280 56.290 56.100 -0.151 0.000 1.052 215 R CB 1.105 31.234 30.300 -0.285 0.000 1.117 215 R HN 0.003 nan 8.270 nan 0.000 0.568 216 V N -1.900 117.997 119.914 -0.030 0.000 3.078 216 V HA 0.662 4.781 4.120 -0.002 0.000 0.311 216 V C -1.336 174.826 176.094 0.114 0.000 1.138 216 V CA -1.294 61.001 62.300 -0.008 0.000 1.007 216 V CB 1.713 33.479 31.823 -0.095 0.000 1.045 216 V HN 0.218 nan 8.190 nan 0.000 0.432 217 Y N 0.066 120.387 120.300 0.035 0.000 2.588 217 Y HA 0.907 5.456 4.550 -0.002 0.000 0.343 217 Y C -1.108 174.853 175.900 0.101 0.000 1.065 217 Y CA -1.528 56.595 58.100 0.039 0.000 1.038 217 Y CB 1.586 40.054 38.460 0.014 0.000 1.297 217 Y HN 0.533 nan 8.280 nan 0.000 0.467 218 V N 2.331 122.355 119.914 0.182 0.000 2.481 218 V HA 0.900 5.019 4.120 -0.002 0.000 0.286 218 V C 0.061 176.290 176.094 0.226 0.000 1.042 218 V CA 0.204 62.585 62.300 0.135 0.000 0.928 218 V CB 0.588 32.455 31.823 0.074 0.000 0.986 218 V HN 1.166 nan 8.190 nan 0.000 0.462 219 A N 3.215 126.172 122.820 0.229 0.000 2.568 219 A HA 0.643 4.962 4.320 -0.002 0.000 0.291 219 A C -0.551 177.141 177.584 0.180 0.000 1.159 219 A CA -0.700 51.411 52.037 0.123 0.000 0.679 219 A CB 0.956 19.888 19.000 -0.112 0.000 1.285 219 A HN 0.718 nan 8.150 nan 0.000 0.428 220 E N 0.771 121.023 120.200 0.086 0.000 2.465 220 E HA 0.241 4.590 4.350 -0.002 0.000 0.260 220 E C 0.331 177.069 176.600 0.230 0.000 0.980 220 E CA 0.209 56.675 56.400 0.110 0.000 0.927 220 E CB 0.429 30.158 29.700 0.049 0.000 0.934 220 E HN 0.610 nan 8.360 nan 0.000 0.459 221 S N 3.424 119.240 115.700 0.192 0.000 2.579 221 S HA 0.039 4.508 4.470 -0.002 0.000 0.275 221 S C 1.209 175.906 174.600 0.163 0.000 1.345 221 S CA -0.428 57.879 58.200 0.177 0.000 1.031 221 S CB 0.468 63.672 63.200 0.006 0.000 0.892 221 S HN 0.585 nan 8.310 nan 0.000 0.529 222 L N 3.141 124.460 121.223 0.160 0.000 2.509 222 L HA 0.257 4.596 4.340 -0.002 0.000 0.222 222 L C 0.336 177.222 176.870 0.027 0.000 1.123 222 L CA 0.221 55.121 54.840 0.101 0.000 0.856 222 L CB -0.223 41.905 42.059 0.116 0.000 0.985 222 L HN 0.578 nan 8.230 nan 0.000 0.456 223 I N -0.118 120.443 120.570 -0.014 0.000 2.529 223 I HA -0.036 4.132 4.170 -0.002 0.000 0.284 223 I C 1.060 177.161 176.117 -0.027 0.000 1.082 223 I CA 0.070 61.347 61.300 -0.038 0.000 1.406 223 I CB 1.278 39.225 38.000 -0.089 0.000 1.405 223 I HN -0.065 nan 8.210 nan 0.000 0.548 224 S N 4.240 119.932 115.700 -0.014 0.000 2.555 224 S HA -0.046 4.423 4.470 -0.002 0.000 0.293 224 S C 0.896 175.485 174.600 -0.019 0.000 1.248 224 S CA 0.310 58.508 58.200 -0.005 0.000 1.096 224 S CB -0.245 62.962 63.200 0.010 0.000 0.881 224 S HN 0.789 nan 8.310 nan 0.000 0.498 225 S N 2.378 118.068 115.700 -0.016 0.000 3.561 225 S HA -0.232 4.237 4.470 -0.002 0.000 0.318 225 S C 0.748 175.308 174.600 -0.067 0.000 1.181 225 S CA 0.706 58.892 58.200 -0.023 0.000 0.916 225 S CB -1.693 61.504 63.200 -0.006 0.000 0.966 225 S HN 1.132 nan 8.310 nan 0.000 0.550 226 A N -0.050 122.719 122.820 -0.086 0.000 2.345 226 A HA 0.608 4.926 4.320 -0.002 0.000 0.225 226 A C 1.633 179.152 177.584 -0.108 0.000 1.243 226 A CA 1.011 52.953 52.037 -0.157 0.000 0.875 226 A CB -0.472 18.416 19.000 -0.186 0.000 0.929 226 A HN 2.039 nan 8.150 nan 0.000 0.502 227 G N 0.032 108.804 108.800 -0.047 0.000 2.509 227 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.259 227 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.259 227 G C -0.184 174.723 174.900 0.013 0.000 1.169 227 G CA 0.145 45.239 45.100 -0.010 0.000 0.953 227 G HN 0.558 nan 8.290 nan 0.000 0.563 228 E N 0.515 120.730 120.200 0.025 0.000 2.349 228 E HA 0.519 4.868 4.350 -0.002 0.000 0.262 228 E C 0.612 177.222 176.600 0.016 0.000 1.088 228 E CA 0.155 56.587 56.400 0.052 0.000 0.899 228 E CB 1.168 30.902 29.700 0.056 0.000 1.044 228 E HN 0.926 nan 8.360 nan 0.000 0.420 229 G N 0.451 109.286 108.800 0.058 0.000 2.798 229 G HA2 0.523 4.482 3.960 -0.002 0.000 0.286 229 G HA3 0.523 4.482 3.960 -0.002 0.000 0.286 229 G C -1.817 172.997 174.900 -0.144 0.000 1.389 229 G CA -0.638 44.394 45.100 -0.113 0.000 0.894 229 G HN 0.286 nan 8.290 nan 0.000 0.488 230 L N -0.240 120.751 121.223 -0.385 0.000 2.322 230 L HA 0.835 5.174 4.340 -0.002 0.000 0.281 230 L C -1.469 175.024 176.870 -0.628 0.000 1.014 230 L CA -0.851 53.786 54.840 -0.338 0.000 0.815 230 L CB 1.106 43.002 42.059 -0.271 0.000 1.247 230 L HN 0.371 nan 8.230 nan 0.000 0.421 231 F N 1.900 121.546 119.950 -0.507 0.000 2.563 231 F HA 0.476 5.002 4.527 -0.002 0.000 0.316 231 F C 0.456 175.965 175.800 -0.484 0.000 1.076 231 F CA -0.618 57.029 58.000 -0.587 0.000 0.921 231 F CB 2.221 40.603 39.000 -1.030 0.000 1.209 231 F HN 0.400 nan 8.300 nan 0.000 0.462 232 S N 1.536 117.190 115.700 -0.076 0.000 2.528 232 S HA 0.169 4.638 4.470 -0.002 0.000 0.277 232 S C 0.999 175.691 174.600 0.153 0.000 1.297 232 S CA -0.390 57.807 58.200 -0.004 0.000 1.052 232 S CB 0.704 63.899 63.200 -0.007 0.000 0.917 232 S HN 0.725 nan 8.310 nan 0.000 0.492 233 K N 2.073 122.583 120.400 0.183 0.000 2.228 233 K HA 0.061 4.380 4.320 -0.002 0.000 0.202 233 K C 0.540 177.202 176.600 0.104 0.000 1.051 233 K CA 0.831 57.254 56.287 0.228 0.000 0.960 233 K CB 0.088 32.676 32.500 0.146 0.000 0.743 233 K HN 0.645 nan 8.250 nan 0.000 0.458 234 V N -4.093 115.853 119.914 0.055 0.000 3.159 234 V HA 0.664 4.783 4.120 -0.002 0.000 0.308 234 V C -1.083 175.021 176.094 0.017 0.000 1.190 234 V CA -1.529 60.787 62.300 0.026 0.000 1.037 234 V CB 1.545 33.369 31.823 0.002 0.000 1.060 234 V HN -0.060 nan 8.190 nan 0.000 0.437 235 A N 1.657 124.485 122.820 0.013 0.000 2.450 235 A HA 0.733 5.052 4.320 -0.002 0.000 0.255 235 A C 0.093 177.679 177.584 0.003 0.000 1.096 235 A CA 0.327 52.370 52.037 0.009 0.000 0.778 235 A CB 0.002 19.008 19.000 0.010 0.000 1.031 235 A HN 2.246 nan 8.150 nan 0.000 0.494 236 V N 0.509 120.423 119.914 0.001 0.000 3.102 236 V HA 0.960 5.079 4.120 -0.002 0.000 0.312 236 V C 0.509 176.607 176.094 0.008 0.000 1.135 236 V CA -0.237 62.065 62.300 0.004 0.000 1.022 236 V CB 1.219 33.041 31.823 -0.001 0.000 1.056 236 V HN 1.254 nan 8.190 nan 0.000 0.436 237 G N 0.818 109.627 108.800 0.016 0.000 2.588 237 G HA2 0.624 4.583 3.960 -0.002 0.000 0.281 237 G HA3 0.624 4.583 3.960 -0.002 0.000 0.281 237 G C -2.565 172.346 174.900 0.018 0.000 1.236 237 G CA -1.416 43.695 45.100 0.017 0.000 0.969 237 G HN 0.784 nan 8.290 nan 0.000 0.504 238 P HA 0.049 nan 4.420 nan 0.000 0.270 238 P C 0.069 177.390 177.300 0.035 0.000 1.223 238 P CA 0.069 63.180 63.100 0.019 0.000 0.785 238 P CB 0.594 32.305 31.700 0.017 0.000 0.923 239 N N -1.399 117.324 118.700 0.039 0.000 2.818 239 N HA -0.121 4.618 4.740 -0.002 0.000 0.250 239 N C -1.094 174.469 175.510 0.089 0.000 1.108 239 N CA 0.968 54.055 53.050 0.062 0.000 0.745 239 N CB -1.860 36.664 38.487 0.062 0.000 1.104 239 N HN 0.357 nan 8.380 nan 0.000 0.557 240 T N 0.303 114.904 114.554 0.077 0.000 2.743 240 T HA 0.431 4.780 4.350 -0.002 0.000 0.292 240 T C 0.371 175.139 174.700 0.114 0.000 0.972 240 T CA -0.484 61.679 62.100 0.105 0.000 0.967 240 T CB 1.508 70.418 68.868 0.071 0.000 0.926 240 T HN 0.054 nan 8.240 nan 0.000 0.459 241 V N 5.857 125.886 119.914 0.191 0.000 2.529 241 V HA 0.069 4.188 4.120 -0.002 0.000 0.292 241 V C 0.931 177.106 176.094 0.136 0.000 1.028 241 V CA 0.233 62.628 62.300 0.158 0.000 1.074 241 V CB 0.620 32.576 31.823 0.222 0.000 0.958 241 V HN 0.886 nan 8.190 nan 0.000 0.481 242 M N 2.615 122.188 119.600 -0.046 0.000 2.638 242 M HA 0.245 4.724 4.480 -0.002 0.000 0.256 242 M C 0.650 176.797 176.300 -0.254 0.000 1.282 242 M CA 0.644 55.872 55.300 -0.120 0.000 1.155 242 M CB 0.606 33.135 32.600 -0.119 0.000 1.345 242 M HN 0.667 nan 8.290 nan 0.000 0.523 243 S N -0.536 114.931 115.700 -0.389 0.000 2.565 243 S HA 0.687 5.156 4.470 -0.002 0.000 0.269 243 S C -1.951 172.324 174.600 -0.543 0.000 1.153 243 S CA -0.601 57.331 58.200 -0.447 0.000 0.835 243 S CB 1.151 64.231 63.200 -0.199 0.000 1.122 243 S HN 0.036 nan 8.310 nan 0.000 0.462 244 F N 2.157 122.139 119.950 0.053 0.000 2.480 244 F HA 0.467 4.994 4.527 -0.001 0.000 0.329 244 F C -0.402 175.425 175.800 0.043 0.000 1.091 244 F CA -0.711 57.309 58.000 0.033 0.000 0.972 244 F CB 1.251 40.271 39.000 0.033 0.000 1.150 244 F HN 0.641 nan 8.300 nan 0.000 0.467 245 Y N 3.083 123.479 120.300 0.160 0.000 2.944 245 Y HA 0.311 4.860 4.550 -0.002 0.000 0.335 245 Y C -0.172 175.685 175.900 -0.071 0.000 1.075 245 Y CA -0.758 57.386 58.100 0.074 0.000 1.240 245 Y CB 0.122 38.646 38.460 0.108 0.000 1.167 245 Y HN 0.695 nan 8.280 nan 0.000 0.555 246 N N 2.315 120.969 118.700 -0.076 0.000 2.476 246 N HA 0.780 5.519 4.740 -0.002 0.000 0.275 246 N C -0.361 175.035 175.510 -0.190 0.000 1.190 246 N CA 0.322 53.191 53.050 -0.301 0.000 0.977 246 N CB 1.637 39.519 38.487 -1.007 0.000 1.200 246 N HN 0.713 nan 8.380 nan 0.000 0.515 247 G N -0.847 107.818 108.800 -0.226 0.000 2.349 247 G HA2 0.328 4.287 3.960 -0.002 0.000 0.294 247 G HA3 0.328 4.287 3.960 -0.002 0.000 0.294 247 G C -1.029 173.731 174.900 -0.233 0.000 1.380 247 G CA -0.281 44.650 45.100 -0.281 0.000 0.811 247 G HN 0.772 nan 8.290 nan 0.000 0.519 248 V N -1.681 118.088 119.914 -0.242 0.000 3.096 248 V HA 0.712 4.831 4.120 -0.002 0.000 0.306 248 V C 0.168 176.178 176.094 -0.141 0.000 1.088 248 V CA -0.555 61.636 62.300 -0.181 0.000 1.129 248 V CB 0.809 32.533 31.823 -0.166 0.000 1.014 248 V HN 0.739 nan 8.190 nan 0.000 0.486 249 R N 3.684 124.113 120.500 -0.118 0.000 2.288 249 R HA 0.744 5.083 4.340 -0.002 0.000 0.326 249 R C -0.211 176.026 176.300 -0.105 0.000 0.959 249 R CA -0.311 55.723 56.100 -0.108 0.000 0.834 249 R CB 1.227 31.477 30.300 -0.083 0.000 1.157 249 R HN 0.921 nan 8.270 nan 0.000 0.470 250 I N -2.037 118.456 120.570 -0.129 0.000 3.294 250 I HA 0.641 4.810 4.170 -0.002 0.000 0.311 250 I C 0.078 176.103 176.117 -0.154 0.000 1.111 250 I CA -1.116 60.111 61.300 -0.122 0.000 0.976 250 I CB 2.221 40.150 38.000 -0.118 0.000 1.260 250 I HN 0.381 nan 8.210 nan 0.000 0.474 251 T N -2.367 112.110 114.554 -0.129 0.000 2.918 251 T HA 0.346 4.694 4.350 -0.002 0.000 0.283 251 T C 0.907 175.509 174.700 -0.164 0.000 1.001 251 T CA -0.349 61.678 62.100 -0.121 0.000 1.041 251 T CB 0.891 69.729 68.868 -0.050 0.000 1.028 251 T HN 0.607 nan 8.240 nan 0.000 0.511 252 H N 0.237 119.265 119.070 -0.071 0.000 2.387 252 H HA -0.127 4.428 4.556 -0.002 0.000 0.299 252 H C 2.236 177.512 175.328 -0.087 0.000 1.099 252 H CA 2.213 58.212 56.048 -0.082 0.000 1.315 252 H CB 0.015 29.736 29.762 -0.069 0.000 1.380 252 H HN 0.848 nan 8.280 nan 0.000 0.513 253 Q N 0.959 120.783 119.800 0.040 0.000 2.045 253 Q HA -0.213 4.126 4.340 -0.002 0.000 0.206 253 Q C 2.307 178.280 176.000 -0.046 0.000 0.991 253 Q CA 2.086 57.884 55.803 -0.008 0.000 0.851 253 Q CB -0.007 28.725 28.738 -0.010 0.000 0.911 253 Q HN 0.560 nan 8.270 nan 0.000 0.418 254 E N -0.832 119.332 120.200 -0.061 0.000 2.077 254 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 254 E C 1.931 178.466 176.600 -0.108 0.000 0.989 254 E CA 1.438 57.791 56.400 -0.079 0.000 0.800 254 E CB 0.098 29.749 29.700 -0.080 0.000 0.746 254 E HN 0.306 nan 8.360 nan 0.000 0.452 255 V N 1.509 121.345 119.914 -0.130 0.000 2.379 255 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 255 V C 1.674 177.635 176.094 -0.223 0.000 1.044 255 V CA 2.016 64.208 62.300 -0.180 0.000 1.036 255 V CB -0.406 31.298 31.823 -0.198 0.000 0.664 255 V HN 0.263 nan 8.190 nan 0.000 0.453 256 D N 0.021 120.322 120.400 -0.165 0.000 2.224 256 D HA -0.061 4.578 4.640 -0.002 0.000 0.205 256 D C 2.091 178.288 176.300 -0.172 0.000 0.965 256 D CA 1.144 55.035 54.000 -0.183 0.000 0.852 256 D CB -0.052 40.693 40.800 -0.092 0.000 0.947 256 D HN 0.374 nan 8.370 nan 0.000 0.494 257 S N -0.097 115.525 115.700 -0.130 0.000 2.605 257 S HA 0.083 4.552 4.470 -0.002 0.000 0.217 257 S C 0.803 175.339 174.600 -0.108 0.000 0.958 257 S CA -0.348 57.792 58.200 -0.101 0.000 0.919 257 S CB 0.387 63.545 63.200 -0.069 0.000 0.780 257 S HN 0.322 nan 8.310 nan 0.000 0.507 258 R N 0.252 120.662 120.500 -0.151 0.000 2.912 258 R HA 0.563 4.902 4.340 -0.002 0.000 0.262 258 R C -1.800 174.392 176.300 -0.179 0.000 1.057 258 R CA -0.873 55.147 56.100 -0.134 0.000 0.981 258 R CB 0.581 30.813 30.300 -0.115 0.000 1.201 258 R HN -0.167 nan 8.270 nan 0.000 0.484 259 D N 0.335 120.670 120.400 -0.110 0.000 2.362 259 D HA 0.029 4.668 4.640 -0.002 0.000 0.242 259 D C 0.377 176.627 176.300 -0.083 0.000 1.132 259 D CA -0.204 53.754 54.000 -0.071 0.000 0.907 259 D CB 0.437 41.242 40.800 0.009 0.000 1.195 259 D HN 0.537 nan 8.370 nan 0.000 0.429 260 W N 1.428 122.705 121.300 -0.040 0.000 2.350 260 W HA -0.189 4.470 4.660 -0.001 0.000 0.289 260 W C 2.186 178.707 176.519 0.002 0.000 1.215 260 W CA 1.134 58.451 57.345 -0.047 0.000 1.236 260 W CB -0.084 29.330 29.460 -0.077 0.000 1.130 260 W HN 0.536 nan 8.180 nan 0.000 0.541 261 A N -0.551 122.416 122.820 0.245 0.000 2.125 261 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 261 A C 1.751 179.413 177.584 0.130 0.000 1.156 261 A CA 1.065 53.213 52.037 0.185 0.000 0.671 261 A CB -0.663 18.414 19.000 0.130 0.000 0.794 261 A HN 0.354 nan 8.150 nan 0.000 0.459 262 L N -0.931 120.337 121.223 0.076 0.000 2.607 262 L HA 0.124 4.463 4.340 -0.002 0.000 0.228 262 L C 0.488 177.371 176.870 0.022 0.000 1.123 262 L CA 0.051 54.908 54.840 0.028 0.000 0.890 262 L CB -0.059 41.988 42.059 -0.021 0.000 1.103 262 L HN 0.243 nan 8.230 nan 0.000 0.468 263 N N 0.122 118.864 118.700 0.069 0.000 2.338 263 N HA 0.120 4.859 4.740 -0.002 0.000 0.251 263 N C 1.476 177.145 175.510 0.265 0.000 1.199 263 N CA 0.213 53.292 53.050 0.047 0.000 0.879 263 N CB 1.057 39.385 38.487 -0.266 0.000 1.159 263 N HN 0.122 nan 8.380 nan 0.000 0.514 264 G N 0.943 109.901 108.800 0.264 0.000 2.408 264 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 264 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 264 G C 1.252 176.311 174.900 0.265 0.000 1.150 264 G CA 0.558 45.851 45.100 0.323 0.000 0.776 264 G HN 0.239 nan 8.290 nan 0.000 0.542 265 N N 0.377 119.181 118.700 0.174 0.000 2.203 265 N HA 0.091 4.830 4.740 -0.002 0.000 0.207 265 N C 0.381 175.979 175.510 0.146 0.000 1.130 265 N CA 0.208 53.363 53.050 0.175 0.000 0.861 265 N CB 0.546 39.098 38.487 0.108 0.000 1.005 265 N HN 0.332 nan 8.380 nan 0.000 0.507 266 T N -0.199 114.393 114.554 0.063 0.000 2.901 266 T HA 0.395 4.744 4.350 -0.002 0.000 0.301 266 T C 0.030 174.650 174.700 -0.135 0.000 1.012 266 T CA -0.506 61.568 62.100 -0.043 0.000 1.135 266 T CB 1.386 70.204 68.868 -0.084 0.000 0.936 266 T HN 0.004 nan 8.240 nan 0.000 0.539 267 L N 2.516 123.568 121.223 -0.286 0.000 2.406 267 L HA 0.592 4.931 4.340 -0.002 0.000 0.272 267 L C 0.003 176.650 176.870 -0.372 0.000 0.980 267 L CA -0.440 54.093 54.840 -0.512 0.000 0.831 267 L CB 2.244 43.663 42.059 -1.067 0.000 1.253 267 L HN 0.835 nan 8.230 nan 0.000 0.406 268 S N 3.438 118.979 115.700 -0.265 0.000 2.531 268 S HA 0.223 4.692 4.470 -0.002 0.000 0.279 268 S C 0.680 175.183 174.600 -0.163 0.000 1.305 268 S CA -0.229 57.893 58.200 -0.131 0.000 1.058 268 S CB 0.486 63.712 63.200 0.042 0.000 0.899 268 S HN 0.734 nan 8.310 nan 0.000 0.493 269 L N 4.750 125.903 121.223 -0.116 0.000 2.269 269 L HA 0.423 4.762 4.340 -0.002 0.000 0.200 269 L C 0.228 177.091 176.870 -0.011 0.000 1.069 269 L CA 1.525 56.315 54.840 -0.083 0.000 0.804 269 L CB -0.183 41.828 42.059 -0.080 0.000 0.987 269 L HN 0.880 nan 8.230 nan 0.000 0.468 270 D N -3.248 117.175 120.400 0.039 0.000 3.103 270 D HA 0.260 4.899 4.640 -0.002 0.000 0.337 270 D C 0.751 177.131 176.300 0.134 0.000 1.356 270 D CA 0.249 54.287 54.000 0.062 0.000 0.951 270 D CB 0.069 40.892 40.800 0.039 0.000 1.438 270 D HN -0.187 nan 8.370 nan 0.000 0.562 271 E N -1.212 119.031 120.200 0.071 0.000 2.347 271 E HA 0.181 4.530 4.350 -0.002 0.000 0.196 271 E C 1.695 178.367 176.600 0.120 0.000 1.008 271 E CA 1.929 58.349 56.400 0.034 0.000 0.852 271 E CB -1.067 28.626 29.700 -0.012 0.000 0.783 271 E HN 0.638 nan 8.360 nan 0.000 0.505 272 E N -0.509 119.768 120.200 0.128 0.000 2.340 272 E HA 0.241 4.590 4.350 -0.002 0.000 0.198 272 E C 1.124 177.765 176.600 0.069 0.000 0.961 272 E CA 0.800 57.267 56.400 0.111 0.000 0.905 272 E CB 0.499 30.226 29.700 0.045 0.000 0.884 272 E HN 0.377 nan 8.360 nan 0.000 0.491 273 T N 0.035 114.592 114.554 0.006 0.000 2.861 273 T HA 0.593 4.942 4.350 -0.002 0.000 0.287 273 T C -0.911 173.616 174.700 -0.289 0.000 1.003 273 T CA -0.399 61.621 62.100 -0.134 0.000 0.977 273 T CB 1.888 70.712 68.868 -0.074 0.000 0.996 273 T HN 0.116 nan 8.240 nan 0.000 0.448 274 V N 3.840 123.528 119.914 -0.376 0.000 2.495 274 V HA 0.500 4.619 4.120 -0.002 0.000 0.298 274 V C -0.104 175.850 176.094 -0.234 0.000 1.031 274 V CA -0.882 61.197 62.300 -0.368 0.000 0.871 274 V CB 1.681 33.242 31.823 -0.437 0.000 0.988 274 V HN 0.799 nan 8.190 nan 0.000 0.432 275 I N 3.969 124.412 120.570 -0.212 0.000 2.365 275 I HA 0.398 4.567 4.170 -0.002 0.000 0.291 275 I C -0.418 175.628 176.117 -0.118 0.000 1.004 275 I CA 0.204 61.411 61.300 -0.155 0.000 1.311 275 I CB 1.353 39.265 38.000 -0.146 0.000 1.401 275 I HN 0.618 nan 8.210 nan 0.000 0.491 276 D N 4.686 125.026 120.400 -0.101 0.000 2.601 276 D HA 0.462 5.101 4.640 -0.002 0.000 0.230 276 D C -1.225 174.994 176.300 -0.135 0.000 1.106 276 D CA -0.317 53.637 54.000 -0.077 0.000 0.873 276 D CB 2.585 43.327 40.800 -0.095 0.000 1.515 276 D HN 0.075 nan 8.370 nan 0.000 0.468 277 V N 4.296 124.123 119.914 -0.145 0.000 2.276 277 V HA 0.374 4.493 4.120 -0.002 0.000 0.268 277 V C -2.140 173.863 176.094 -0.153 0.000 1.032 277 V CA -1.186 60.934 62.300 -0.300 0.000 0.810 277 V CB 0.906 32.375 31.823 -0.590 0.000 1.060 277 V HN 0.434 nan 8.190 nan 0.000 0.446 278 P HA 0.286 nan 4.420 nan 0.000 0.276 278 P C -0.041 177.260 177.300 0.003 0.000 1.244 278 P CA -0.470 62.621 63.100 -0.015 0.000 0.801 278 P CB 1.039 32.742 31.700 0.006 0.000 1.006 279 E N 1.889 122.074 120.200 -0.025 0.000 2.481 279 E HA -0.036 4.313 4.350 -0.002 0.000 0.263 279 E C -1.359 175.164 176.600 -0.130 0.000 0.992 279 E CA -0.818 55.551 56.400 -0.051 0.000 0.938 279 E CB 0.078 29.776 29.700 -0.004 0.000 0.933 279 E HN 0.408 nan 8.360 nan 0.000 0.453 280 P HA 0.021 nan 4.420 nan 0.000 0.266 280 P C -0.138 177.077 177.300 -0.142 0.000 1.381 280 P CA 0.331 63.353 63.100 -0.131 0.000 0.940 280 P CB 0.181 31.775 31.700 -0.176 0.000 1.435 281 Y N 1.626 121.915 120.300 -0.019 0.000 2.578 281 Y HA -0.029 4.520 4.550 -0.001 0.000 0.297 281 Y C 2.138 177.985 175.900 -0.087 0.000 1.176 281 Y CA 0.442 58.510 58.100 -0.053 0.000 1.315 281 Y CB -0.912 37.393 38.460 -0.258 0.000 1.031 281 Y HN 0.137 nan 8.280 nan 0.000 0.524 282 N N -0.497 118.160 118.700 -0.071 0.000 2.521 282 N HA -0.118 4.621 4.740 -0.002 0.000 0.188 282 N C -0.411 174.980 175.510 -0.198 0.000 1.146 282 N CA 0.545 53.515 53.050 -0.133 0.000 0.893 282 N CB -0.507 37.846 38.487 -0.224 0.000 0.975 282 N HN 0.273 nan 8.380 nan 0.000 0.451 283 H N 0.809 119.970 119.070 0.150 0.000 2.467 283 H HA 0.140 4.695 4.556 -0.002 0.000 0.326 283 H C 1.365 176.795 175.328 0.171 0.000 1.094 283 H CA -0.547 55.579 56.048 0.130 0.000 1.253 283 H CB 2.701 32.504 29.762 0.068 0.000 1.439 283 H HN -0.048 nan 8.280 nan 0.000 0.479 284 V N 1.447 121.511 119.914 0.249 0.000 2.867 284 V HA -0.199 3.920 4.120 -0.002 0.000 0.260 284 V C 1.843 178.033 176.094 0.159 0.000 1.099 284 V CA 1.852 64.267 62.300 0.191 0.000 1.122 284 V CB -0.664 31.235 31.823 0.126 0.000 0.708 284 V HN 0.689 nan 8.190 nan 0.000 0.490 285 S N -0.773 115.021 115.700 0.158 0.000 2.481 285 S HA -0.003 4.466 4.470 -0.002 0.000 0.231 285 S C 1.817 176.494 174.600 0.129 0.000 0.996 285 S CA 0.722 58.990 58.200 0.112 0.000 0.942 285 S CB -0.289 62.954 63.200 0.072 0.000 0.768 285 S HN 0.620 nan 8.310 nan 0.000 0.520 286 K N -0.445 120.069 120.400 0.191 0.000 2.365 286 K HA 0.293 4.612 4.320 -0.002 0.000 0.195 286 K C -0.709 176.119 176.600 0.380 0.000 1.079 286 K CA 0.278 56.699 56.287 0.223 0.000 0.979 286 K CB 0.389 32.979 32.500 0.150 0.000 0.929 286 K HN 0.573 nan 8.250 nan 0.000 0.523 287 Y N 0.233 120.662 120.300 0.214 0.000 2.358 287 Y HA 0.161 4.709 4.550 -0.002 0.000 0.324 287 Y C -0.325 175.670 175.900 0.158 0.000 1.123 287 Y CA -1.410 56.805 58.100 0.193 0.000 1.067 287 Y CB 0.980 39.565 38.460 0.208 0.000 1.230 287 Y HN 0.115 nan 8.280 nan 0.000 0.429 288 C N 2.774 121.810 119.300 -0.441 0.000 3.596 288 C HA 0.707 5.165 4.460 -0.002 0.000 0.268 288 C C 1.621 176.396 174.990 -0.359 0.000 1.912 288 C CA 0.357 59.204 59.018 -0.286 0.000 1.721 288 C CB -0.523 27.183 27.740 -0.057 0.000 3.328 288 C HN 0.941 nan 8.230 nan 0.000 0.500 289 A N 1.905 124.288 122.820 -0.728 0.000 2.015 289 A HA 0.359 4.678 4.320 -0.002 0.000 0.219 289 A C 1.226 178.813 177.584 0.006 0.000 1.163 289 A CA 1.718 53.615 52.037 -0.234 0.000 0.646 289 A CB -0.400 18.548 19.000 -0.087 0.000 0.806 289 A HN 1.305 nan 8.150 nan 0.000 0.448 290 S N -2.910 112.666 115.700 -0.205 0.000 2.607 290 S HA 0.697 5.166 4.470 -0.002 0.000 0.273 290 S C -0.418 174.250 174.600 0.113 0.000 1.148 290 S CA -0.616 57.608 58.200 0.040 0.000 0.833 290 S CB 1.188 64.312 63.200 -0.128 0.000 1.130 290 S HN 0.202 nan 8.310 nan 0.000 0.470 291 L N 0.648 121.890 121.223 0.033 0.000 3.386 291 L HA 0.389 4.728 4.340 -0.002 0.000 0.307 291 L C 1.974 178.646 176.870 -0.330 0.000 1.235 291 L CA -0.031 54.708 54.840 -0.167 0.000 1.056 291 L CB 0.179 42.161 42.059 -0.128 0.000 1.453 291 L HN 0.947 nan 8.230 nan 0.000 0.615 292 G N 0.323 109.002 108.800 -0.201 0.000 2.448 292 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.219 292 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.219 292 G C 1.349 175.993 174.900 -0.426 0.000 1.127 292 G CA 0.817 45.807 45.100 -0.183 0.000 0.766 292 G HN 0.608 nan 8.290 nan 0.000 0.552 293 H N -0.125 118.453 119.070 -0.820 0.000 2.559 293 H HA 0.185 4.740 4.556 -0.002 0.000 0.273 293 H C 1.378 176.611 175.328 -0.159 0.000 1.000 293 H CA 0.812 56.470 56.048 -0.649 0.000 1.195 293 H CB 0.084 29.499 29.762 -0.579 0.000 1.368 293 H HN 0.175 nan 8.280 nan 0.000 0.592 294 K N 0.999 121.091 120.400 -0.513 0.000 2.393 294 K HA 0.263 4.582 4.320 -0.002 0.000 0.193 294 K C 0.655 177.172 176.600 -0.138 0.000 1.026 294 K CA 0.336 56.445 56.287 -0.296 0.000 1.064 294 K CB 0.478 32.773 32.500 -0.343 0.000 0.833 294 K HN 0.300 nan 8.250 nan 0.000 0.521 295 A N 2.509 125.284 122.820 -0.074 0.000 2.451 295 A HA 0.161 4.479 4.320 -0.002 0.000 0.266 295 A C 0.171 177.824 177.584 0.114 0.000 1.119 295 A CA -0.332 51.684 52.037 -0.036 0.000 0.786 295 A CB 0.017 19.003 19.000 -0.022 0.000 1.061 295 A HN 0.126 nan 8.150 nan 0.000 0.503 296 N N 0.664 119.343 118.700 -0.035 0.000 2.381 296 N HA 0.174 4.913 4.740 -0.002 0.000 0.254 296 N C -0.121 175.273 175.510 -0.193 0.000 1.264 296 N CA -0.006 53.008 53.050 -0.060 0.000 0.942 296 N CB 0.467 38.843 38.487 -0.185 0.000 1.190 296 N HN 0.864 nan 8.380 nan 0.000 0.495 297 H N -1.020 117.678 119.070 -0.621 0.000 2.511 297 H HA 0.424 4.979 4.556 -0.002 0.000 0.346 297 H C -0.672 174.358 175.328 -0.497 0.000 1.128 297 H CA -0.037 55.496 56.048 -0.858 0.000 1.342 297 H CB 0.706 29.776 29.762 -1.154 0.000 1.470 297 H HN 0.314 nan 8.280 nan 0.000 0.546 298 S N 3.553 118.417 115.700 -1.394 0.000 2.536 298 S HA 0.241 4.710 4.470 -0.002 0.000 0.271 298 S C -0.386 173.455 174.600 -1.265 0.000 1.134 298 S CA -0.749 56.800 58.200 -1.084 0.000 0.897 298 S CB 0.443 63.335 63.200 -0.512 0.000 1.094 298 S HN 0.575 nan 8.310 nan 0.000 0.473 299 F N 2.123 121.627 119.950 -0.744 0.000 2.780 299 F HA 0.170 4.696 4.527 -0.002 0.000 0.299 299 F C 1.843 177.246 175.800 -0.660 0.000 1.146 299 F CA 0.593 58.114 58.000 -0.799 0.000 1.428 299 F CB 0.428 38.597 39.000 -1.386 0.000 1.115 299 F HN 0.664 nan 8.300 nan 0.000 0.583 300 T N -0.597 113.787 114.554 -0.283 0.000 3.466 300 T HA 0.369 4.718 4.350 -0.002 0.000 0.297 300 T C -2.588 172.012 174.700 -0.167 0.000 1.640 300 T CA -1.914 60.100 62.100 -0.143 0.000 1.631 300 T CB 0.480 69.329 68.868 -0.033 0.000 0.928 300 T HN -0.200 nan 8.240 nan 0.000 0.688 301 P HA 0.348 nan 4.420 nan 0.000 0.279 301 P C -0.032 177.179 177.300 -0.149 0.000 1.252 301 P CA -0.543 62.426 63.100 -0.219 0.000 0.811 301 P CB 1.055 32.606 31.700 -0.249 0.000 1.035 302 N N -0.725 117.882 118.700 -0.155 0.000 2.236 302 N HA 0.085 4.824 4.740 -0.002 0.000 0.196 302 N C -0.266 175.175 175.510 -0.115 0.000 1.114 302 N CA -0.020 52.961 53.050 -0.116 0.000 0.859 302 N CB -0.430 37.993 38.487 -0.107 0.000 0.982 302 N HN 0.197 nan 8.380 nan 0.000 0.493 303 C N 0.332 119.540 119.300 -0.154 0.000 2.971 303 C HA 0.776 5.235 4.460 -0.002 0.000 0.310 303 C C -0.219 174.658 174.990 -0.189 0.000 1.285 303 C CA -1.234 57.689 59.018 -0.158 0.000 1.593 303 C CB 1.139 28.762 27.740 -0.195 0.000 2.076 303 C HN 0.442 nan 8.230 nan 0.000 0.472 304 I N -1.493 118.980 120.570 -0.163 0.000 2.892 304 I HA 0.751 4.920 4.170 -0.002 0.000 0.306 304 I C -1.114 174.889 176.117 -0.189 0.000 1.078 304 I CA -0.537 60.667 61.300 -0.160 0.000 1.032 304 I CB 0.969 38.956 38.000 -0.021 0.000 1.229 304 I HN 0.348 nan 8.210 nan 0.000 0.435 305 F N 1.575 121.556 119.950 0.051 0.000 2.399 305 F HA 0.540 5.066 4.527 -0.002 0.000 0.342 305 F C 0.281 176.126 175.800 0.076 0.000 1.106 305 F CA 0.310 58.346 58.000 0.061 0.000 1.196 305 F CB 0.499 39.514 39.000 0.025 0.000 1.163 305 F HN 0.485 nan 8.300 nan 0.000 0.547 306 D N 1.575 122.162 120.400 0.313 0.000 2.661 306 D HA 0.351 4.990 4.640 -0.002 0.000 0.228 306 D C -0.686 175.775 176.300 0.268 0.000 1.183 306 D CA -0.577 53.570 54.000 0.245 0.000 0.844 306 D CB 1.784 42.721 40.800 0.228 0.000 1.555 306 D HN 0.112 nan 8.370 nan 0.000 0.453 307 M N 1.530 121.258 119.600 0.214 0.000 2.252 307 M HA 0.248 4.727 4.480 -0.002 0.000 0.333 307 M C -0.310 176.171 176.300 0.301 0.000 1.111 307 M CA 0.194 55.615 55.300 0.201 0.000 1.140 307 M CB -0.237 32.436 32.600 0.122 0.000 1.538 307 M HN 0.387 nan 8.290 nan 0.000 0.448 308 F N 1.007 121.033 119.950 0.126 0.000 2.596 308 F HA 0.504 5.030 4.527 -0.002 0.000 0.311 308 F C -1.204 174.603 175.800 0.012 0.000 1.116 308 F CA -0.850 57.229 58.000 0.131 0.000 0.957 308 F CB 1.393 40.567 39.000 0.289 0.000 1.250 308 F HN 0.187 nan 8.300 nan 0.000 0.444 309 V N 5.895 125.409 119.914 -0.667 0.000 2.311 309 V HA 0.268 4.387 4.120 -0.002 0.000 0.275 309 V C -0.354 175.400 176.094 -0.568 0.000 1.022 309 V CA -0.515 61.428 62.300 -0.596 0.000 0.830 309 V CB 0.707 31.853 31.823 -1.129 0.000 1.012 309 V HN 0.670 nan 8.190 nan 0.000 0.452 310 H N 8.242 127.201 119.070 -0.185 0.000 2.458 310 H HA 0.380 4.935 4.556 -0.002 0.000 0.330 310 H C -1.787 173.316 175.328 -0.376 0.000 1.111 310 H CA -2.008 53.906 56.048 -0.223 0.000 1.245 310 H CB 2.888 32.625 29.762 -0.041 0.000 1.456 310 H HN 0.316 nan 8.280 nan 0.000 0.488 311 P HA -0.081 nan 4.420 nan 0.000 0.223 311 P C 1.284 178.527 177.300 -0.095 0.000 1.151 311 P CA 0.916 63.743 63.100 -0.455 0.000 0.787 311 P CB 0.704 31.950 31.700 -0.758 0.000 0.788 312 R N -1.014 119.443 120.500 -0.071 0.000 2.103 312 R HA 0.090 4.429 4.340 -0.002 0.000 0.212 312 R C 1.895 178.020 176.300 -0.292 0.000 1.107 312 R CA 0.651 56.588 56.100 -0.270 0.000 1.025 312 R CB -0.319 29.619 30.300 -0.603 0.000 0.929 312 R HN -0.026 nan 8.270 nan 0.000 0.456 313 F N 0.817 120.772 119.950 0.008 0.000 2.664 313 F HA 0.355 4.881 4.527 -0.002 0.000 0.296 313 F C 1.512 177.301 175.800 -0.017 0.000 1.125 313 F CA 0.714 58.627 58.000 -0.144 0.000 1.444 313 F CB -0.194 38.632 39.000 -0.291 0.000 1.114 313 F HN 0.394 nan 8.300 nan 0.000 0.576 314 G N 0.191 109.177 108.800 0.309 0.000 2.553 314 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.242 314 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.242 314 G C -2.858 172.152 174.900 0.183 0.000 1.277 314 G CA -1.075 44.222 45.100 0.328 0.000 0.910 314 G HN 0.031 nan 8.290 nan 0.000 0.576 315 P HA 0.524 nan 4.420 nan 0.000 0.281 315 P C 0.232 177.594 177.300 0.104 0.000 1.286 315 P CA 0.153 63.301 63.100 0.081 0.000 0.772 315 P CB 0.333 32.063 31.700 0.051 0.000 0.862 316 I N -0.486 120.177 120.570 0.155 0.000 3.631 316 I HA 0.645 4.814 4.170 -0.002 0.000 0.294 316 I C -0.766 175.466 176.117 0.192 0.000 1.154 316 I CA -1.454 59.935 61.300 0.149 0.000 1.092 316 I CB 1.734 39.833 38.000 0.165 0.000 1.367 316 I HN -0.064 nan 8.210 nan 0.000 0.470 317 K N 0.352 120.865 120.400 0.189 0.000 2.295 317 K HA 0.686 5.004 4.320 -0.002 0.000 0.239 317 K C -1.123 175.702 176.600 0.375 0.000 0.991 317 K CA -0.720 55.717 56.287 0.250 0.000 0.845 317 K CB 2.183 34.740 32.500 0.096 0.000 1.197 317 K HN 0.881 nan 8.250 nan 0.000 0.441 318 C N -0.793 118.743 119.300 0.393 0.000 2.771 318 C HA 0.702 5.160 4.460 -0.002 0.000 0.333 318 C C -0.243 174.903 174.990 0.260 0.000 1.267 318 C CA -1.086 58.107 59.018 0.293 0.000 1.721 318 C CB 0.073 27.914 27.740 0.168 0.000 2.222 318 C HN 0.738 nan 8.230 nan 0.000 0.485 319 I N 2.067 122.696 120.570 0.098 0.000 2.339 319 I HA 0.505 4.674 4.170 -0.002 0.000 0.290 319 I C 0.212 176.312 176.117 -0.028 0.000 0.994 319 I CA -0.070 61.227 61.300 -0.005 0.000 1.191 319 I CB 0.866 38.826 38.000 -0.066 0.000 1.343 319 I HN 0.747 nan 8.210 nan 0.000 0.458 320 R N 4.582 125.076 120.500 -0.011 0.000 2.599 320 R HA 0.443 4.782 4.340 -0.002 0.000 0.295 320 R C -0.378 175.912 176.300 -0.016 0.000 0.963 320 R CA -0.490 55.624 56.100 0.024 0.000 0.883 320 R CB 1.829 32.181 30.300 0.087 0.000 1.171 320 R HN 0.752 nan 8.270 nan 0.000 0.450 321 T N 2.023 116.570 114.554 -0.010 0.000 2.918 321 T HA 0.154 4.503 4.350 -0.002 0.000 0.302 321 T C 1.193 175.887 174.700 -0.011 0.000 1.045 321 T CA -0.607 61.476 62.100 -0.028 0.000 1.114 321 T CB 0.715 69.569 68.868 -0.022 0.000 0.965 321 T HN 0.578 nan 8.240 nan 0.000 0.540 322 L N -0.042 121.166 121.223 -0.025 0.000 2.590 322 L HA 0.466 4.805 4.340 -0.002 0.000 0.227 322 L C 0.781 177.647 176.870 -0.006 0.000 1.099 322 L CA -0.366 54.468 54.840 -0.009 0.000 0.872 322 L CB -0.540 41.510 42.059 -0.014 0.000 1.088 322 L HN 0.835 nan 8.230 nan 0.000 0.479 323 R N -0.346 120.146 120.500 -0.014 0.000 2.831 323 R HA 0.867 5.206 4.340 -0.002 0.000 0.266 323 R C -0.675 175.619 176.300 -0.010 0.000 1.051 323 R CA -0.472 55.623 56.100 -0.009 0.000 0.943 323 R CB 0.671 30.963 30.300 -0.013 0.000 1.228 323 R HN -0.057 nan 8.270 nan 0.000 0.467 324 A N 0.971 123.788 122.820 -0.005 0.000 2.531 324 A HA 0.426 4.745 4.320 -0.002 0.000 0.236 324 A C -0.182 177.395 177.584 -0.012 0.000 1.062 324 A CA -0.141 51.894 52.037 -0.004 0.000 0.760 324 A CB 0.280 19.280 19.000 0.001 0.000 0.995 324 A HN 0.377 nan 8.150 nan 0.000 0.501 325 V N 2.647 122.553 119.914 -0.012 0.000 2.823 325 V HA 0.370 4.489 4.120 -0.002 0.000 0.312 325 V C -0.126 175.965 176.094 -0.004 0.000 1.072 325 V CA -0.853 61.437 62.300 -0.017 0.000 0.937 325 V CB 1.928 33.731 31.823 -0.034 0.000 1.013 325 V HN 0.996 nan 8.190 nan 0.000 0.430 326 E N 1.524 121.726 120.200 0.004 0.000 2.280 326 E HA 0.606 4.955 4.350 -0.002 0.000 0.264 326 E C 0.138 176.758 176.600 0.033 0.000 1.064 326 E CA -0.411 55.999 56.400 0.017 0.000 0.900 326 E CB 1.690 31.401 29.700 0.020 0.000 1.123 326 E HN 0.832 nan 8.360 nan 0.000 0.418 327 A N 1.515 124.360 122.820 0.041 0.000 2.511 327 A HA 0.060 4.379 4.320 -0.002 0.000 0.242 327 A C 0.251 177.896 177.584 0.103 0.000 1.069 327 A CA 0.238 52.315 52.037 0.068 0.000 0.763 327 A CB -0.077 18.953 19.000 0.051 0.000 1.001 327 A HN 0.741 nan 8.150 nan 0.000 0.498 328 D N -0.488 120.018 120.400 0.177 0.000 3.076 328 D HA -0.159 4.480 4.640 -0.002 0.000 0.218 328 D C 0.232 176.689 176.300 0.262 0.000 1.156 328 D CA 1.648 55.795 54.000 0.245 0.000 0.921 328 D CB -1.121 39.778 40.800 0.164 0.000 1.113 328 D HN 0.925 nan 8.370 nan 0.000 0.418 329 E N 1.101 121.402 120.200 0.169 0.000 2.313 329 E HA 0.193 4.542 4.350 -0.002 0.000 0.276 329 E C 0.059 176.672 176.600 0.022 0.000 1.031 329 E CA -0.339 56.125 56.400 0.106 0.000 0.857 329 E CB 0.850 30.560 29.700 0.017 0.000 1.040 329 E HN 0.134 nan 8.360 nan 0.000 0.408 330 E N 4.048 124.167 120.200 -0.135 0.000 2.360 330 E HA 0.089 4.438 4.350 -0.002 0.000 0.269 330 E C -0.790 175.541 176.600 -0.448 0.000 1.022 330 E CA -0.284 55.689 56.400 -0.711 0.000 0.887 330 E CB 0.594 29.813 29.700 -0.801 0.000 0.990 330 E HN 0.452 nan 8.360 nan 0.000 0.426 331 L N 4.181 125.109 121.223 -0.491 0.000 2.307 331 L HA 0.403 4.742 4.340 -0.002 0.000 0.282 331 L C 0.202 176.882 176.870 -0.316 0.000 1.051 331 L CA -0.527 54.119 54.840 -0.324 0.000 0.804 331 L CB 1.404 43.298 42.059 -0.276 0.000 1.197 331 L HN 0.645 nan 8.230 nan 0.000 0.431 332 T N 0.099 114.492 114.554 -0.269 0.000 2.903 332 T HA 0.792 5.140 4.350 -0.002 0.000 0.299 332 T C -0.549 173.983 174.700 -0.280 0.000 1.093 332 T CA -0.780 61.155 62.100 -0.275 0.000 1.002 332 T CB 2.064 70.751 68.868 -0.300 0.000 1.127 332 T HN 0.415 nan 8.240 nan 0.000 0.488 333 V N -1.422 118.322 119.914 -0.284 0.000 3.007 333 V HA 0.969 5.088 4.120 -0.002 0.000 0.311 333 V C -0.010 175.942 176.094 -0.236 0.000 1.120 333 V CA -1.516 60.601 62.300 -0.305 0.000 0.980 333 V CB 1.313 32.801 31.823 -0.559 0.000 1.033 333 V HN 1.442 nan 8.190 nan 0.000 0.429 334 A N 1.914 124.639 122.820 -0.159 0.000 2.347 334 A HA 0.584 4.903 4.320 -0.002 0.000 0.287 334 A C 0.302 178.086 177.584 0.334 0.000 1.199 334 A CA -0.341 51.668 52.037 -0.046 0.000 0.851 334 A CB -0.214 18.771 19.000 -0.025 0.000 1.118 334 A HN 0.870 nan 8.150 nan 0.000 0.525 335 Y N 2.313 122.802 120.300 0.314 0.000 2.352 335 Y HA 0.047 4.596 4.550 -0.001 0.000 0.292 335 Y C 2.091 177.849 175.900 -0.237 0.000 1.136 335 Y CA 0.667 58.761 58.100 -0.010 0.000 1.227 335 Y CB -0.713 37.505 38.460 -0.402 0.000 0.991 335 Y HN 1.082 nan 8.280 nan 0.000 0.545 336 G N -0.561 108.296 108.800 0.094 0.000 2.272 336 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.280 336 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.280 336 G C -0.413 174.500 174.900 0.021 0.000 1.067 336 G CA -0.138 45.008 45.100 0.076 0.000 0.902 336 G HN 0.219 nan 8.290 nan 0.000 0.500 337 Y N -0.061 120.289 120.300 0.084 0.000 2.357 337 Y HA 0.406 4.954 4.550 -0.002 0.000 0.340 337 Y C 1.002 176.948 175.900 0.077 0.000 1.260 337 Y CA -1.221 56.867 58.100 -0.021 0.000 1.425 337 Y CB 0.510 38.738 38.460 -0.387 0.000 1.326 337 Y HN 0.211 nan 8.280 nan 0.000 0.580 338 D N 0.879 121.439 120.400 0.266 0.000 2.358 338 D HA 0.019 4.658 4.640 -0.002 0.000 0.258 338 D C 0.484 176.968 176.300 0.308 0.000 1.223 338 D CA 0.471 54.581 54.000 0.183 0.000 0.886 338 D CB 0.148 41.029 40.800 0.134 0.000 1.120 338 D HN 0.643 nan 8.370 nan 0.000 0.482 339 H N 0.994 120.172 119.070 0.180 0.000 2.544 339 H HA 0.128 4.683 4.556 -0.002 0.000 0.269 339 H C 0.116 175.507 175.328 0.105 0.000 0.970 339 H CA -0.037 56.111 56.048 0.167 0.000 1.219 339 H CB 0.674 30.546 29.762 0.183 0.000 1.421 339 H HN 0.142 nan 8.280 nan 0.000 0.555 340 S N 2.248 118.067 115.700 0.198 0.000 2.112 340 S HA 0.185 4.653 4.470 -0.002 0.000 0.151 340 S C -2.249 172.405 174.600 0.089 0.000 1.723 340 S CA -1.057 57.216 58.200 0.121 0.000 1.263 340 S CB 1.097 64.357 63.200 0.100 0.000 1.194 340 S HN 0.252 nan 8.310 nan 0.000 0.419 348 E N 2.093 122.349 120.200 0.095 0.000 1.791 348 E HA 0.556 4.904 4.350 -0.002 0.000 0.263 348 E C -0.703 175.897 176.600 0.001 0.000 1.213 348 E CA 0.183 56.654 56.400 0.118 0.000 0.991 348 E CB -0.479 29.314 29.700 0.155 0.000 1.068 348 E HN 0.661 nan 8.360 nan 0.000 0.417 349 A N 4.648 127.261 122.820 -0.344 0.000 2.597 349 A HA 0.589 4.908 4.320 -0.002 0.000 0.292 349 A C -2.824 173.842 177.584 -1.529 0.000 1.057 349 A CA -1.401 49.936 52.037 -1.167 0.000 0.674 349 A CB 1.179 19.718 19.000 -0.768 0.000 1.278 349 A HN 0.412 nan 8.150 nan 0.000 0.416 350 P HA 0.203 nan 4.420 nan 0.000 0.272 350 P C 0.403 177.200 177.300 -0.838 0.000 1.240 350 P CA 0.155 62.434 63.100 -1.368 0.000 0.791 350 P CB 0.882 31.902 31.700 -1.133 0.000 0.978 351 E N 1.479 121.407 120.200 -0.454 0.000 2.031 351 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 351 E C 1.881 178.388 176.600 -0.154 0.000 0.994 351 E CA 1.696 57.964 56.400 -0.219 0.000 0.800 351 E CB -0.952 28.714 29.700 -0.056 0.000 0.752 351 E HN 0.607 nan 8.360 nan 0.000 0.447 352 W N 0.015 121.310 121.300 -0.008 0.000 2.325 352 W HA -0.276 4.383 4.660 -0.002 0.000 0.299 352 W C 1.825 178.381 176.519 0.063 0.000 1.215 352 W CA 1.064 58.426 57.345 0.029 0.000 1.244 352 W CB -1.409 28.074 29.460 0.039 0.000 1.140 352 W HN 0.196 nan 8.180 nan 0.000 0.523 353 Y N 2.313 122.057 120.300 -0.926 0.000 2.220 353 Y HA -0.164 4.385 4.550 -0.002 0.000 0.291 353 Y C 2.978 178.714 175.900 -0.272 0.000 1.129 353 Y CA 2.631 60.248 58.100 -0.807 0.000 1.161 353 Y CB -0.612 37.051 38.460 -1.327 0.000 0.997 353 Y HN -0.041 nan 8.280 nan 0.000 0.522 354 Q N -0.733 119.007 119.800 -0.100 0.000 2.084 354 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 354 Q C 2.326 178.286 176.000 -0.067 0.000 0.978 354 Q CA 1.866 57.627 55.803 -0.070 0.000 0.844 354 Q CB -0.358 28.326 28.738 -0.090 0.000 0.898 354 Q HN 0.383 nan 8.270 nan 0.000 0.426 355 V N 1.296 121.195 119.914 -0.025 0.000 2.343 355 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 355 V C 2.109 178.221 176.094 0.030 0.000 1.051 355 V CA 1.864 64.173 62.300 0.016 0.000 1.036 355 V CB -0.408 31.454 31.823 0.066 0.000 0.654 355 V HN 0.381 nan 8.190 nan 0.000 0.451 356 E N -0.598 119.647 120.200 0.076 0.000 2.285 356 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 356 E C 2.059 178.697 176.600 0.064 0.000 0.997 356 E CA 0.598 57.084 56.400 0.143 0.000 0.845 356 E CB 0.076 29.952 29.700 0.292 0.000 0.782 356 E HN 0.442 nan 8.360 nan 0.000 0.491 357 L N 1.552 122.704 121.223 -0.119 0.000 2.056 357 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 357 L C 1.876 178.565 176.870 -0.300 0.000 1.078 357 L CA 1.789 56.357 54.840 -0.453 0.000 0.749 357 L CB -0.258 41.529 42.059 -0.453 0.000 0.901 357 L HN -0.103 nan 8.230 nan 0.000 0.433 358 K N -0.264 120.035 120.400 -0.167 0.000 2.026 358 K HA -0.135 4.184 4.320 -0.002 0.000 0.208 358 K C 2.071 178.612 176.600 -0.099 0.000 1.048 358 K CA 1.377 57.591 56.287 -0.122 0.000 0.929 358 K CB -0.465 31.989 32.500 -0.078 0.000 0.713 358 K HN 0.480 nan 8.250 nan 0.000 0.439 359 A N 1.847 124.637 122.820 -0.050 0.000 1.849 359 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 359 A C 2.035 179.608 177.584 -0.019 0.000 1.202 359 A CA 1.663 53.692 52.037 -0.014 0.000 0.629 359 A CB -0.994 18.031 19.000 0.041 0.000 0.834 359 A HN 0.357 nan 8.150 nan 0.000 0.447 360 F N 0.864 120.697 119.950 -0.195 0.000 2.085 360 F HA -0.309 4.217 4.527 -0.002 0.000 0.299 360 F C 2.449 178.118 175.800 -0.219 0.000 1.096 360 F CA 2.455 60.307 58.000 -0.247 0.000 1.227 360 F CB -0.769 37.887 39.000 -0.573 0.000 0.983 360 F HN 0.397 nan 8.300 nan 0.000 0.482 361 Q N -0.296 119.288 119.800 -0.361 0.000 2.124 361 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 361 Q C 2.475 178.303 176.000 -0.287 0.000 0.977 361 Q CA 1.543 57.116 55.803 -0.384 0.000 0.850 361 Q CB -0.510 28.084 28.738 -0.240 0.000 0.901 361 Q HN 0.559 nan 8.270 nan 0.000 0.429 362 A N 0.793 123.498 122.820 -0.192 0.000 1.908 362 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 362 A C 2.277 179.774 177.584 -0.145 0.000 1.181 362 A CA 1.961 53.917 52.037 -0.134 0.000 0.627 362 A CB -1.162 17.789 19.000 -0.082 0.000 0.818 362 A HN 0.554 nan 8.150 nan 0.000 0.445 363 T N -3.179 111.273 114.554 -0.170 0.000 3.025 363 T HA -0.102 4.247 4.350 -0.002 0.000 0.270 363 T C 1.242 175.840 174.700 -0.169 0.000 1.126 363 T CA 1.570 63.589 62.100 -0.134 0.000 1.105 363 T CB -0.124 68.697 68.868 -0.077 0.000 0.884 363 T HN 0.504 nan 8.240 nan 0.000 0.522 364 Q N 0.875 120.527 119.800 -0.248 0.000 2.155 364 Q HA 0.333 4.672 4.340 -0.002 0.000 0.273 364 Q C 0.642 176.554 176.000 -0.148 0.000 0.857 364 Q CA 0.275 55.959 55.803 -0.198 0.000 1.116 364 Q CB 0.304 28.892 28.738 -0.250 0.000 1.209 364 Q HN 0.813 nan 8.270 nan 0.000 0.460 365 Q N 0.000 119.727 119.800 -0.121 0.000 2.315 365 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 365 Q CA 0.000 55.750 55.803 -0.088 0.000 1.022 365 Q CB 0.000 28.700 28.738 -0.063 0.000 1.108 365 Q HN 0.000 nan 8.270 nan 0.000 0.481