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 2jjk_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.320 176.300 0.033 0.000 2.045 9 D CA 0.000 54.015 54.000 0.026 0.000 0.868 9 D CB 0.000 40.818 40.800 0.030 0.000 0.688 10 V N 2.219 122.152 119.914 0.032 0.000 2.644 10 V HA 0.109 4.229 4.120 0.001 0.000 0.305 10 V C -0.296 175.839 176.094 0.068 0.000 1.053 10 V CA 0.701 63.026 62.300 0.042 0.000 1.186 10 V CB 0.332 32.178 31.823 0.037 0.000 0.895 10 V HN 0.523 nan 8.190 nan 0.000 0.490 11 N N 3.458 122.213 118.700 0.091 0.000 2.346 11 N HA 0.553 5.293 4.740 0.001 0.000 0.289 11 N C -0.477 175.160 175.510 0.211 0.000 1.027 11 N CA -0.012 53.131 53.050 0.155 0.000 0.864 11 N CB 2.225 40.820 38.487 0.179 0.000 1.370 11 N HN 0.914 nan 8.380 nan 0.000 0.481 12 T N -0.264 114.431 114.554 0.236 0.000 2.938 12 T HA 0.331 4.682 4.350 0.001 0.000 0.285 12 T C 1.187 176.069 174.700 0.304 0.000 1.028 12 T CA -0.651 61.606 62.100 0.262 0.000 1.005 12 T CB 0.936 69.896 68.868 0.153 0.000 1.157 12 T HN 0.166 nan 8.240 nan 0.000 0.550 13 L N 0.901 122.193 121.223 0.116 0.000 2.027 13 L HA 0.058 4.398 4.340 0.001 0.000 0.206 13 L C 2.640 179.492 176.870 -0.029 0.000 1.074 13 L CA 2.210 56.893 54.840 -0.261 0.000 0.745 13 L CB -1.625 40.102 42.059 -0.552 0.000 0.898 13 L HN 0.975 nan 8.230 nan 0.000 0.433 14 T N -0.435 114.131 114.554 0.019 0.000 2.720 14 T HA -0.257 4.093 4.350 0.001 0.000 0.268 14 T C 2.007 176.740 174.700 0.055 0.000 1.037 14 T CA 1.811 63.926 62.100 0.025 0.000 1.144 14 T CB -0.297 68.589 68.868 0.029 0.000 0.864 14 T HN 0.343 nan 8.240 nan 0.000 0.444 15 R N -0.152 120.406 120.500 0.097 0.000 2.066 15 R HA -0.047 4.294 4.340 0.001 0.000 0.232 15 R C 2.276 178.654 176.300 0.129 0.000 1.131 15 R CA 1.278 57.438 56.100 0.100 0.000 0.955 15 R CB -0.477 29.892 30.300 0.115 0.000 0.851 15 R HN 0.422 nan 8.270 nan 0.000 0.432 16 F N 0.776 120.769 119.950 0.072 0.000 2.069 16 F HA -0.221 4.306 4.527 0.001 0.000 0.298 16 F C 1.964 177.792 175.800 0.046 0.000 1.113 16 F CA 1.705 59.770 58.000 0.108 0.000 1.214 16 F CB -0.451 38.717 39.000 0.280 0.000 0.978 16 F HN -0.184 nan 8.300 nan 0.000 0.474 17 V N 0.439 120.435 119.914 0.138 0.000 2.392 17 V HA -0.342 3.778 4.120 0.001 0.000 0.249 17 V C 2.335 178.374 176.094 -0.090 0.000 1.059 17 V CA 2.184 64.482 62.300 -0.003 0.000 1.051 17 V CB -0.614 31.223 31.823 0.022 0.000 0.658 17 V HN 0.503 nan 8.190 nan 0.000 0.455 18 M N 0.071 119.639 119.600 -0.054 0.000 2.229 18 M HA -0.099 4.381 4.480 0.001 0.000 0.264 18 M C 1.898 178.151 176.300 -0.078 0.000 1.063 18 M CA 1.772 57.042 55.300 -0.050 0.000 1.114 18 M CB -0.355 32.233 32.600 -0.020 0.000 1.387 18 M HN 0.307 nan 8.290 nan 0.000 0.420 19 E N -0.131 119.998 120.200 -0.117 0.000 2.158 19 E HA -0.121 4.229 4.350 0.001 0.000 0.191 19 E C 1.703 178.198 176.600 -0.176 0.000 0.982 19 E CA 1.166 57.489 56.400 -0.130 0.000 0.823 19 E CB -0.128 29.498 29.700 -0.123 0.000 0.766 19 E HN 0.451 nan 8.360 nan 0.000 0.468 20 E N -0.257 119.777 120.200 -0.276 0.000 2.106 20 E HA -0.055 4.296 4.350 0.001 0.000 0.192 20 E C 1.992 178.519 176.600 -0.121 0.000 0.984 20 E CA 1.048 57.301 56.400 -0.244 0.000 0.806 20 E CB -0.539 28.957 29.700 -0.340 0.000 0.750 20 E HN 0.415 nan 8.360 nan 0.000 0.458 21 G N 1.465 110.208 108.800 -0.096 0.000 2.418 21 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 21 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 21 G C 1.691 176.569 174.900 -0.036 0.000 1.158 21 G CA 0.405 45.477 45.100 -0.046 0.000 0.771 21 G HN 0.179 nan 8.290 nan 0.000 0.545 22 R N 0.297 120.769 120.500 -0.045 0.000 2.115 22 R HA 0.036 4.376 4.340 0.001 0.000 0.230 22 R C 2.567 178.848 176.300 -0.032 0.000 1.111 22 R CA 1.025 57.105 56.100 -0.033 0.000 0.976 22 R CB -0.180 30.100 30.300 -0.034 0.000 0.870 22 R HN 0.302 nan 8.270 nan 0.000 0.445 23 K N 0.542 120.915 120.400 -0.045 0.000 2.026 23 K HA -0.059 4.261 4.320 0.001 0.000 0.208 23 K C 1.865 178.452 176.600 -0.022 0.000 1.048 23 K CA 1.433 57.698 56.287 -0.037 0.000 0.929 23 K CB -0.054 32.415 32.500 -0.051 0.000 0.713 23 K HN 0.105 nan 8.250 nan 0.000 0.439 24 A N 0.896 123.703 122.820 -0.021 0.000 2.238 24 A HA 0.002 4.322 4.320 0.001 0.000 0.208 24 A C 0.170 177.755 177.584 0.002 0.000 1.177 24 A CA 0.137 52.172 52.037 -0.004 0.000 0.804 24 A CB -0.344 18.658 19.000 0.003 0.000 0.823 24 A HN 0.346 nan 8.150 nan 0.000 0.482 25 R N -1.717 118.781 120.500 -0.004 0.000 3.758 25 R HA -0.177 4.164 4.340 0.001 0.000 0.299 25 R C 0.746 177.050 176.300 0.007 0.000 1.182 25 R CA 0.313 56.413 56.100 -0.000 0.000 0.809 25 R CB -2.466 27.835 30.300 0.002 0.000 1.249 25 R HN 0.629 nan 8.270 nan 0.000 0.497 26 G N -0.066 108.740 108.800 0.010 0.000 2.606 26 G HA2 0.206 4.166 3.960 0.001 0.000 0.252 26 G HA3 0.206 4.166 3.960 0.001 0.000 0.252 26 G C 1.199 176.111 174.900 0.021 0.000 1.206 26 G CA 0.142 45.257 45.100 0.024 0.000 0.861 26 G HN 0.253 nan 8.290 nan 0.000 0.561 27 T N -2.667 111.906 114.554 0.032 0.000 3.055 27 T HA 0.289 4.639 4.350 0.001 0.000 0.265 27 T C 1.810 176.526 174.700 0.027 0.000 1.111 27 T CA 1.089 63.204 62.100 0.026 0.000 1.118 27 T CB 0.132 69.017 68.868 0.028 0.000 0.909 27 T HN 2.043 nan 8.240 nan 0.000 0.501 28 G N 1.050 109.872 108.800 0.036 0.000 2.195 28 G HA2 -0.266 3.695 3.960 0.001 0.000 0.224 28 G HA3 -0.266 3.695 3.960 0.001 0.000 0.224 28 G C 0.593 175.523 174.900 0.051 0.000 0.990 28 G CA 0.471 45.588 45.100 0.029 0.000 0.639 28 G HN 0.553 nan 8.290 nan 0.000 0.514 29 E N -0.409 119.848 120.200 0.095 0.000 2.106 29 E HA 0.011 4.361 4.350 0.001 0.000 0.192 29 E C 2.401 179.099 176.600 0.164 0.000 0.984 29 E CA 1.399 57.890 56.400 0.152 0.000 0.806 29 E CB -0.088 29.732 29.700 0.200 0.000 0.750 29 E HN 0.517 nan 8.360 nan 0.000 0.458 30 L N 0.429 121.731 121.223 0.131 0.000 2.072 30 L HA -0.073 4.268 4.340 0.001 0.000 0.205 30 L C 2.179 178.988 176.870 -0.101 0.000 1.079 30 L CA 1.821 56.604 54.840 -0.095 0.000 0.752 30 L CB -0.733 41.242 42.059 -0.140 0.000 0.906 30 L HN 0.069 nan 8.230 nan 0.000 0.436 31 T N -0.537 113.992 114.554 -0.042 0.000 2.684 31 T HA -0.212 4.138 4.350 0.001 0.000 0.267 31 T C 1.834 176.507 174.700 -0.045 0.000 1.036 31 T CA 1.597 63.669 62.100 -0.046 0.000 1.148 31 T CB -0.190 68.663 68.868 -0.025 0.000 0.863 31 T HN 0.364 nan 8.240 nan 0.000 0.436 32 Q N 0.439 120.231 119.800 -0.013 0.000 2.135 32 Q HA -0.025 4.316 4.340 0.001 0.000 0.204 32 Q C 2.383 178.365 176.000 -0.030 0.000 0.981 32 Q CA 1.043 56.844 55.803 -0.002 0.000 0.856 32 Q CB -0.683 28.081 28.738 0.042 0.000 0.902 32 Q HN 0.502 nan 8.270 nan 0.000 0.425 33 L N -0.005 121.188 121.223 -0.051 0.000 1.994 33 L HA -0.181 4.159 4.340 0.001 0.000 0.208 33 L C 2.258 179.020 176.870 -0.181 0.000 1.071 33 L CA 1.037 55.812 54.840 -0.108 0.000 0.745 33 L CB -0.237 41.733 42.059 -0.149 0.000 0.892 33 L HN 0.190 nan 8.230 nan 0.000 0.431 34 L N -0.270 120.834 121.223 -0.198 0.000 2.056 34 L HA -0.231 4.110 4.340 0.001 0.000 0.207 34 L C 2.191 178.928 176.870 -0.222 0.000 1.078 34 L CA 1.817 56.506 54.840 -0.251 0.000 0.749 34 L CB -0.757 41.175 42.059 -0.211 0.000 0.901 34 L HN 0.414 nan 8.230 nan 0.000 0.433 35 N N -0.650 117.964 118.700 -0.143 0.000 2.069 35 N HA -0.176 4.564 4.740 0.001 0.000 0.191 35 N C 1.907 177.357 175.510 -0.099 0.000 1.031 35 N CA 1.485 54.475 53.050 -0.101 0.000 0.852 35 N CB -0.071 38.383 38.487 -0.055 0.000 1.018 35 N HN 0.202 nan 8.380 nan 0.000 0.423 36 S N 1.073 116.711 115.700 -0.104 0.000 2.368 36 S HA -0.100 4.371 4.470 0.001 0.000 0.225 36 S C 1.905 176.413 174.600 -0.153 0.000 1.030 36 S CA 0.634 58.773 58.200 -0.101 0.000 0.999 36 S CB -0.380 62.767 63.200 -0.087 0.000 0.844 36 S HN 0.201 nan 8.310 nan 0.000 0.459 37 L N 1.903 122.983 121.223 -0.238 0.000 1.989 37 L HA -0.147 4.193 4.340 0.001 0.000 0.211 37 L C 2.630 179.335 176.870 -0.274 0.000 1.071 37 L CA 1.933 56.568 54.840 -0.341 0.000 0.749 37 L CB -1.107 40.622 42.059 -0.551 0.000 0.890 37 L HN 0.573 nan 8.230 nan 0.000 0.431 38 C N -1.385 117.766 119.300 -0.249 0.000 2.429 38 C HA -0.153 4.308 4.460 0.001 0.000 0.277 38 C C 2.660 177.681 174.990 0.051 0.000 1.262 38 C CA 1.433 60.361 59.018 -0.149 0.000 1.733 38 C CB -1.269 26.366 27.740 -0.175 0.000 2.010 38 C HN 0.651 nan 8.230 nan 0.000 0.483 39 T N 1.383 115.935 114.554 -0.003 0.000 2.720 39 T HA -0.098 4.252 4.350 0.001 0.000 0.268 39 T C 2.208 176.912 174.700 0.007 0.000 1.037 39 T CA 2.042 64.150 62.100 0.014 0.000 1.144 39 T CB -0.611 68.249 68.868 -0.013 0.000 0.864 39 T HN 0.782 nan 8.240 nan 0.000 0.444 40 A N 0.836 123.632 122.820 -0.039 0.000 1.902 40 A HA -0.032 4.288 4.320 0.001 0.000 0.217 40 A C 2.591 180.188 177.584 0.022 0.000 1.181 40 A CA 1.282 53.293 52.037 -0.043 0.000 0.623 40 A CB -0.956 17.972 19.000 -0.119 0.000 0.818 40 A HN 0.360 nan 8.150 nan 0.000 0.443 41 V N 0.255 120.207 119.914 0.064 0.000 2.343 41 V HA -0.269 3.852 4.120 0.001 0.000 0.247 41 V C 2.427 178.688 176.094 0.279 0.000 1.051 41 V CA 2.306 64.735 62.300 0.216 0.000 1.036 41 V CB -0.655 31.284 31.823 0.193 0.000 0.654 41 V HN 0.542 nan 8.190 nan 0.000 0.451 42 K N 0.217 120.755 120.400 0.230 0.000 2.097 42 K HA -0.125 4.196 4.320 0.001 0.000 0.206 42 K C 2.284 178.918 176.600 0.057 0.000 1.049 42 K CA 1.458 57.821 56.287 0.127 0.000 0.933 42 K CB -0.366 32.162 32.500 0.046 0.000 0.717 42 K HN 0.488 nan 8.250 nan 0.000 0.442 43 A N 1.382 124.223 122.820 0.036 0.000 1.898 43 A HA -0.105 4.216 4.320 0.001 0.000 0.216 43 A C 2.094 179.657 177.584 -0.034 0.000 1.181 43 A CA 1.104 53.139 52.037 -0.004 0.000 0.620 43 A CB -0.466 18.527 19.000 -0.012 0.000 0.819 43 A HN 0.150 nan 8.150 nan 0.000 0.442 44 I N -0.821 119.726 120.570 -0.039 0.000 2.252 44 I HA -0.207 3.964 4.170 0.001 0.000 0.245 44 I C 2.822 178.758 176.117 -0.301 0.000 1.102 44 I CA 1.437 62.642 61.300 -0.160 0.000 1.385 44 I CB -0.247 37.663 38.000 -0.151 0.000 1.064 44 I HN 0.394 nan 8.210 nan 0.000 0.414 45 S N -0.106 115.491 115.700 -0.172 0.000 2.370 45 S HA -0.243 4.228 4.470 0.001 0.000 0.226 45 S C 2.285 176.839 174.600 -0.076 0.000 1.033 45 S CA 2.096 60.235 58.200 -0.101 0.000 1.011 45 S CB -0.311 63.012 63.200 0.206 0.000 0.852 45 S HN 0.451 nan 8.310 nan 0.000 0.457 46 S N 0.402 116.075 115.700 -0.046 0.000 2.382 46 S HA 0.004 4.474 4.470 0.001 0.000 0.228 46 S C 1.993 176.563 174.600 -0.049 0.000 1.027 46 S CA 1.385 59.563 58.200 -0.037 0.000 0.991 46 S CB -0.617 62.567 63.200 -0.027 0.000 0.823 46 S HN 0.672 nan 8.310 nan 0.000 0.469 47 A N 0.427 123.203 122.820 -0.074 0.000 1.968 47 A HA 0.099 4.419 4.320 0.001 0.000 0.217 47 A C 2.249 179.786 177.584 -0.079 0.000 1.169 47 A CA 1.327 53.325 52.037 -0.066 0.000 0.638 47 A CB -0.666 18.294 19.000 -0.067 0.000 0.812 47 A HN 0.441 nan 8.150 nan 0.000 0.446 48 V N -0.202 119.627 119.914 -0.141 0.000 2.358 48 V HA -0.166 3.954 4.120 0.001 0.000 0.246 48 V C 2.375 178.432 176.094 -0.062 0.000 1.047 48 V CA 1.984 64.203 62.300 -0.136 0.000 1.035 48 V CB -0.728 30.934 31.823 -0.268 0.000 0.658 48 V HN 0.428 nan 8.190 nan 0.000 0.452 49 R N 0.145 120.616 120.500 -0.047 0.000 2.323 49 R HA 0.096 4.436 4.340 0.001 0.000 0.198 49 R C 0.670 176.964 176.300 -0.010 0.000 0.988 49 R CA 0.085 56.177 56.100 -0.014 0.000 1.041 49 R CB -0.227 30.073 30.300 -0.001 0.000 0.926 49 R HN 0.257 nan 8.270 nan 0.000 0.476 50 K N -1.613 118.780 120.400 -0.012 0.000 3.251 50 K HA -0.165 4.156 4.320 0.001 0.000 0.282 50 K C -0.490 176.119 176.600 0.014 0.000 1.201 50 K CA 0.884 57.174 56.287 0.005 0.000 0.827 50 K CB -2.490 30.015 32.500 0.007 0.000 1.286 50 K HN 0.349 nan 8.250 nan 0.000 0.503 51 A N 0.215 123.039 122.820 0.007 0.000 2.546 51 A HA 0.418 4.739 4.320 0.001 0.000 0.243 51 A C 1.610 179.217 177.584 0.039 0.000 1.063 51 A CA 1.472 53.520 52.037 0.018 0.000 0.757 51 A CB -0.040 18.962 19.000 0.004 0.000 0.991 51 A HN 1.248 nan 8.150 nan 0.000 0.503 52 G N 1.609 110.453 108.800 0.073 0.000 2.176 52 G HA2 -0.272 3.689 3.960 0.001 0.000 0.253 52 G HA3 -0.272 3.689 3.960 0.001 0.000 0.253 52 G C 0.885 175.887 174.900 0.170 0.000 0.979 52 G CA 0.422 45.603 45.100 0.134 0.000 0.641 52 G HN 1.136 nan 8.290 nan 0.000 0.530 53 I N 0.714 121.357 120.570 0.122 0.000 2.454 53 I HA 0.009 4.180 4.170 0.001 0.000 0.254 53 I C 2.813 179.046 176.117 0.194 0.000 1.156 53 I CA 1.881 63.274 61.300 0.155 0.000 1.433 53 I CB -0.281 37.779 38.000 0.099 0.000 1.082 53 I HN 0.379 nan 8.210 nan 0.000 0.432 54 A N 0.243 123.126 122.820 0.106 0.000 1.986 54 A HA -0.280 4.040 4.320 0.001 0.000 0.220 54 A C 2.090 179.671 177.584 -0.006 0.000 1.171 54 A CA 1.756 53.809 52.037 0.027 0.000 0.640 54 A CB -1.004 17.957 19.000 -0.065 0.000 0.811 54 A HN 0.587 nan 8.150 nan 0.000 0.451 55 H N -0.986 118.132 119.070 0.079 0.000 2.395 55 H HA 0.043 4.600 4.556 0.001 0.000 0.299 55 H C 2.043 177.401 175.328 0.050 0.000 1.070 55 H CA 1.345 57.425 56.048 0.054 0.000 1.356 55 H CB -0.156 29.624 29.762 0.030 0.000 1.401 55 H HN 0.415 nan 8.280 nan 0.000 0.524 56 L N 0.125 121.453 121.223 0.174 0.000 2.191 56 L HA -0.205 4.135 4.340 0.001 0.000 0.212 56 L C 1.050 177.864 176.870 -0.095 0.000 1.103 56 L CA 1.193 56.054 54.840 0.035 0.000 0.769 56 L CB -0.128 41.956 42.059 0.040 0.000 0.908 56 L HN 0.240 nan 8.230 nan 0.000 0.438 57 Y N -0.941 119.361 120.300 0.003 0.000 2.658 57 Y HA 0.306 4.857 4.550 0.001 0.000 0.276 57 Y C 1.374 177.257 175.900 -0.028 0.000 1.167 57 Y CA 0.210 58.303 58.100 -0.011 0.000 1.230 57 Y CB 0.578 39.029 38.460 -0.015 0.000 1.144 57 Y HN 0.139 nan 8.280 nan 0.000 0.529 58 G N 0.553 109.387 108.800 0.057 0.000 2.132 58 G HA2 -0.320 3.640 3.960 0.001 0.000 0.228 58 G HA3 -0.320 3.640 3.960 0.001 0.000 0.228 58 G C 1.185 176.072 174.900 -0.021 0.000 1.000 58 G CA 0.447 45.555 45.100 0.013 0.000 0.693 58 G HN 0.542 nan 8.290 nan 0.000 0.515 59 I N -0.027 120.497 120.570 -0.078 0.000 2.315 59 I HA -0.051 4.119 4.170 0.001 0.000 0.251 59 I C 2.312 178.359 176.117 -0.116 0.000 1.125 59 I CA 2.158 63.379 61.300 -0.132 0.000 1.392 59 I CB -0.007 37.846 38.000 -0.246 0.000 1.065 59 I HN 0.457 nan 8.210 nan 0.000 0.424 60 A N 0.465 123.223 122.820 -0.103 0.000 2.507 60 A HA 0.542 4.863 4.320 0.001 0.000 0.270 60 A C 0.674 178.265 177.584 0.011 0.000 1.318 60 A CA 0.429 52.457 52.037 -0.014 0.000 0.924 60 A CB -0.520 18.526 19.000 0.078 0.000 1.061 60 A HN 0.617 nan 8.150 nan 0.000 0.516 73 L N 3.041 124.263 121.223 -0.002 0.000 2.083 73 L HA -0.163 4.177 4.340 0.001 0.000 0.209 73 L C 1.642 178.507 176.870 -0.008 0.000 1.083 73 L CA 2.425 57.258 54.840 -0.011 0.000 0.752 73 L CB -0.293 41.758 42.059 -0.014 0.000 0.899 73 L HN 0.419 nan 8.230 nan 0.000 0.433 74 D N -1.858 118.544 120.400 0.004 0.000 2.183 74 D HA -0.127 4.514 4.640 0.001 0.000 0.203 74 D C 2.023 178.334 176.300 0.019 0.000 0.969 74 D CA 1.203 55.212 54.000 0.015 0.000 0.842 74 D CB -0.663 40.148 40.800 0.017 0.000 0.957 74 D HN 0.274 nan 8.370 nan 0.000 0.484 75 V N 0.717 120.637 119.914 0.010 0.000 2.323 75 V HA -0.157 3.964 4.120 0.001 0.000 0.244 75 V C 2.569 178.672 176.094 0.014 0.000 1.041 75 V CA 0.993 63.300 62.300 0.011 0.000 1.025 75 V CB -0.567 31.258 31.823 0.003 0.000 0.656 75 V HN 0.136 nan 8.190 nan 0.000 0.451 76 L N 0.514 121.739 121.223 0.004 0.000 1.990 76 L HA -0.183 4.157 4.340 0.001 0.000 0.213 76 L C 2.538 179.410 176.870 0.003 0.000 1.072 76 L CA 2.391 57.230 54.840 -0.001 0.000 0.755 76 L CB -0.936 41.116 42.059 -0.013 0.000 0.889 76 L HN 0.320 nan 8.230 nan 0.000 0.432 77 S N -0.201 115.502 115.700 0.004 0.000 2.370 77 S HA -0.231 4.240 4.470 0.001 0.000 0.226 77 S C 1.815 176.450 174.600 0.058 0.000 1.033 77 S CA 1.536 59.745 58.200 0.016 0.000 1.011 77 S CB -0.715 62.499 63.200 0.023 0.000 0.852 77 S HN 0.616 nan 8.310 nan 0.000 0.457 78 N N 1.551 120.304 118.700 0.087 0.000 2.084 78 N HA -0.127 4.614 4.740 0.001 0.000 0.190 78 N C 1.140 176.717 175.510 0.111 0.000 1.030 78 N CA 1.603 54.746 53.050 0.154 0.000 0.849 78 N CB -0.362 38.190 38.487 0.108 0.000 1.012 78 N HN 0.189 nan 8.380 nan 0.000 0.423 79 D N -0.037 120.395 120.400 0.054 0.000 2.144 79 D HA -0.108 4.532 4.640 0.001 0.000 0.199 79 D C 2.021 178.325 176.300 0.006 0.000 0.984 79 D CA 0.599 54.617 54.000 0.030 0.000 0.834 79 D CB -0.247 40.561 40.800 0.013 0.000 0.955 79 D HN 0.334 nan 8.370 nan 0.000 0.465 80 L N 0.170 121.388 121.223 -0.007 0.000 2.005 80 L HA -0.148 4.193 4.340 0.001 0.000 0.207 80 L C 2.582 179.405 176.870 -0.078 0.000 1.072 80 L CA 0.723 55.542 54.840 -0.035 0.000 0.744 80 L CB -0.480 41.559 42.059 -0.033 0.000 0.895 80 L HN -0.062 nan 8.230 nan 0.000 0.433 81 V N -0.650 119.195 119.914 -0.116 0.000 2.295 81 V HA -0.321 3.800 4.120 0.001 0.000 0.246 81 V C 2.617 178.546 176.094 -0.274 0.000 1.049 81 V CA 1.608 63.728 62.300 -0.300 0.000 1.024 81 V CB -0.465 31.000 31.823 -0.598 0.000 0.648 81 V HN 0.376 nan 8.190 nan 0.000 0.447 82 M N 0.138 119.686 119.600 -0.087 0.000 2.108 82 M HA -0.196 4.285 4.480 0.001 0.000 0.261 82 M C 2.099 178.384 176.300 -0.025 0.000 1.066 82 M CA 2.078 57.398 55.300 0.033 0.000 1.107 82 M CB -1.585 31.090 32.600 0.126 0.000 1.356 82 M HN 0.523 nan 8.290 nan 0.000 0.406 83 N N -0.410 118.268 118.700 -0.037 0.000 2.250 83 N HA -0.063 4.677 4.740 0.001 0.000 0.181 83 N C 1.529 177.003 175.510 -0.061 0.000 1.017 83 N CA 0.930 53.955 53.050 -0.041 0.000 0.866 83 N CB 0.147 38.617 38.487 -0.028 0.000 0.985 83 N HN 0.043 nan 8.380 nan 0.000 0.429 84 M N 0.241 119.793 119.600 -0.079 0.000 2.099 84 M HA -0.035 4.445 4.480 0.001 0.000 0.262 84 M C 1.949 178.191 176.300 -0.097 0.000 1.067 84 M CA 1.096 56.346 55.300 -0.084 0.000 1.124 84 M CB -1.149 31.389 32.600 -0.104 0.000 1.353 84 M HN 0.237 nan 8.290 nan 0.000 0.410 85 L N -0.343 120.803 121.223 -0.129 0.000 1.994 85 L HA -0.241 4.100 4.340 0.001 0.000 0.208 85 L C 2.494 179.313 176.870 -0.085 0.000 1.071 85 L CA 1.300 56.071 54.840 -0.115 0.000 0.745 85 L CB -0.638 41.339 42.059 -0.136 0.000 0.892 85 L HN 0.287 nan 8.230 nan 0.000 0.431 86 K N 0.124 120.472 120.400 -0.086 0.000 2.044 86 K HA -0.195 4.126 4.320 0.001 0.000 0.210 86 K C 2.094 178.554 176.600 -0.234 0.000 1.049 86 K CA 1.976 58.187 56.287 -0.128 0.000 0.927 86 K CB -0.292 32.146 32.500 -0.104 0.000 0.713 86 K HN 0.371 nan 8.250 nan 0.000 0.443 87 S N 0.275 115.872 115.700 -0.173 0.000 2.607 87 S HA -0.045 4.426 4.470 0.001 0.000 0.224 87 S C 1.748 176.335 174.600 -0.021 0.000 0.969 87 S CA 0.809 58.906 58.200 -0.171 0.000 0.927 87 S CB -0.080 63.094 63.200 -0.044 0.000 0.772 87 S HN 0.282 nan 8.310 nan 0.000 0.533 88 S N 0.757 116.445 115.700 -0.019 0.000 2.515 88 S HA 0.061 4.531 4.470 0.001 0.000 0.231 88 S C 0.732 175.478 174.600 0.244 0.000 0.987 88 S CA 0.177 58.432 58.200 0.091 0.000 0.936 88 S CB -1.228 61.983 63.200 0.019 0.000 0.766 88 S HN 0.522 nan 8.310 nan 0.000 0.528 89 F N -0.311 119.645 119.950 0.010 0.000 3.048 89 F HA -0.300 4.228 4.527 0.000 0.000 0.287 89 F C 1.373 177.195 175.800 0.037 0.000 0.796 89 F CA 0.452 58.463 58.000 0.019 0.000 1.111 89 F CB -1.674 37.333 39.000 0.011 0.000 1.320 89 F HN 0.438 nan 8.300 nan 0.000 0.430 90 A N -1.118 121.792 122.820 0.151 0.000 2.469 90 A HA 0.454 4.775 4.320 0.001 0.000 0.245 90 A C 0.983 178.678 177.584 0.186 0.000 1.221 90 A CA 0.781 52.927 52.037 0.182 0.000 0.946 90 A CB 0.141 19.260 19.000 0.198 0.000 1.049 90 A HN 0.367 nan 8.150 nan 0.000 0.529 91 T N -4.235 110.379 114.554 0.099 0.000 2.930 91 T HA 0.466 4.817 4.350 0.001 0.000 0.290 91 T C 0.584 175.315 174.700 0.051 0.000 1.052 91 T CA -0.025 62.135 62.100 0.100 0.000 1.017 91 T CB 1.480 70.396 68.868 0.080 0.000 1.137 91 T HN 0.708 nan 8.240 nan 0.000 0.511 92 C N -0.155 119.181 119.300 0.060 0.000 3.685 92 C HA 0.651 5.112 4.460 0.001 0.000 0.513 92 C C -0.219 174.793 174.990 0.037 0.000 1.448 92 C CA -0.339 58.698 59.018 0.031 0.000 2.275 92 C CB -0.521 27.231 27.740 0.021 0.000 3.373 92 C HN 0.674 nan 8.230 nan 0.000 0.627 93 V N 2.383 122.335 119.914 0.064 0.000 2.623 93 V HA 0.553 4.673 4.120 0.001 0.000 0.304 93 V C -0.995 175.162 176.094 0.105 0.000 1.054 93 V CA -0.174 62.165 62.300 0.064 0.000 0.882 93 V CB 1.771 33.621 31.823 0.045 0.000 1.002 93 V HN 0.391 nan 8.190 nan 0.000 0.424 94 L N 5.001 126.287 121.223 0.105 0.000 2.349 94 L HA 0.716 5.056 4.340 0.001 0.000 0.278 94 L C -0.889 176.015 176.870 0.056 0.000 0.996 94 L CA -0.806 54.135 54.840 0.167 0.000 0.825 94 L CB 2.193 44.398 42.059 0.243 0.000 1.243 94 L HN 0.358 nan 8.230 nan 0.000 0.412 95 V N 2.000 121.908 119.914 -0.010 0.000 2.409 95 V HA 0.471 4.592 4.120 0.001 0.000 0.291 95 V C -0.161 175.624 176.094 -0.515 0.000 1.020 95 V CA -0.279 61.938 62.300 -0.138 0.000 0.848 95 V CB 1.847 33.661 31.823 -0.016 0.000 0.990 95 V HN 0.792 nan 8.190 nan 0.000 0.430 96 S N 2.690 118.017 115.700 -0.622 0.000 2.521 96 S HA 0.334 4.804 4.470 0.001 0.000 0.295 96 S C 0.857 175.044 174.600 -0.687 0.000 1.098 96 S CA -0.499 57.102 58.200 -0.998 0.000 0.999 96 S CB 1.820 64.454 63.200 -0.944 0.000 1.034 96 S HN 0.836 nan 8.310 nan 0.000 0.483 97 E N 2.346 121.923 120.200 -1.039 0.000 2.187 97 E HA -0.189 4.162 4.350 0.001 0.000 0.199 97 E C 0.769 177.183 176.600 -0.311 0.000 1.004 97 E CA 1.491 57.452 56.400 -0.733 0.000 0.813 97 E CB 0.100 29.475 29.700 -0.541 0.000 0.736 97 E HN 0.715 nan 8.360 nan 0.000 0.468 98 E N 0.536 120.576 120.200 -0.268 0.000 2.481 98 E HA 0.001 4.352 4.350 0.001 0.000 0.195 98 E C -0.268 176.259 176.600 -0.122 0.000 1.047 98 E CA 0.299 56.610 56.400 -0.148 0.000 0.867 98 E CB 0.235 29.883 29.700 -0.086 0.000 0.858 98 E HN 0.253 nan 8.360 nan 0.000 0.513 99 D N 0.356 120.683 120.400 -0.121 0.000 2.629 99 D HA 0.052 4.693 4.640 0.001 0.000 0.250 99 D C 0.835 177.137 176.300 0.003 0.000 1.126 99 D CA -0.242 53.723 54.000 -0.059 0.000 0.852 99 D CB 2.254 43.030 40.800 -0.040 0.000 1.335 99 D HN -0.166 nan 8.370 nan 0.000 0.518 100 K N 1.651 122.007 120.400 -0.073 0.000 2.057 100 K HA -0.117 4.204 4.320 0.001 0.000 0.207 100 K C 0.457 177.063 176.600 0.011 0.000 1.049 100 K CA 1.459 57.672 56.287 -0.124 0.000 0.931 100 K CB 0.096 32.400 32.500 -0.326 0.000 0.714 100 K HN 0.411 nan 8.250 nan 0.000 0.440 101 H N -0.672 118.469 119.070 0.120 0.000 2.567 101 H HA 0.490 5.046 4.556 0.000 0.000 0.345 101 H C -0.662 174.683 175.328 0.030 0.000 1.169 101 H CA -0.699 55.391 56.048 0.070 0.000 1.227 101 H CB 1.324 31.106 29.762 0.034 0.000 1.607 101 H HN 0.278 nan 8.280 nan 0.000 0.534 102 A N 2.343 125.243 122.820 0.134 0.000 2.511 102 A HA 0.149 4.470 4.320 0.001 0.000 0.242 102 A C 0.215 177.835 177.584 0.062 0.000 1.069 102 A CA -0.195 51.872 52.037 0.051 0.000 0.763 102 A CB -0.347 18.661 19.000 0.013 0.000 1.001 102 A HN 0.421 nan 8.150 nan 0.000 0.498 103 I N 3.849 124.447 120.570 0.046 0.000 2.352 103 I HA 0.158 4.328 4.170 0.001 0.000 0.290 103 I C 0.002 176.141 176.117 0.037 0.000 1.036 103 I CA -0.478 60.850 61.300 0.047 0.000 1.336 103 I CB 0.623 38.658 38.000 0.057 0.000 1.407 103 I HN 0.334 nan 8.210 nan 0.000 0.497 104 I N 7.267 127.851 120.570 0.022 0.000 2.331 104 I HA 0.238 4.409 4.170 0.001 0.000 0.292 104 I C 0.511 176.632 176.117 0.006 0.000 0.998 104 I CA -0.703 60.604 61.300 0.012 0.000 1.267 104 I CB 1.132 39.132 38.000 0.000 0.000 1.386 104 I HN 0.093 nan 8.210 nan 0.000 0.476 105 V N 6.008 125.924 119.914 0.002 0.000 2.843 105 V HA 0.009 4.130 4.120 0.001 0.000 0.305 105 V C 0.928 177.005 176.094 -0.029 0.000 1.065 105 V CA -0.501 61.786 62.300 -0.021 0.000 1.116 105 V CB 0.315 32.119 31.823 -0.033 0.000 0.968 105 V HN 0.618 nan 8.190 nan 0.000 0.487 106 E N 5.290 125.463 120.200 -0.045 0.000 2.414 106 E HA 0.061 4.411 4.350 0.001 0.000 0.263 106 E C -1.511 175.070 176.600 -0.032 0.000 1.000 106 E CA -1.893 54.486 56.400 -0.036 0.000 0.914 106 E CB 0.552 30.226 29.700 -0.042 0.000 0.948 106 E HN 0.381 nan 8.360 nan 0.000 0.444 107 P HA -0.247 nan 4.420 nan 0.000 0.218 107 P C 1.103 178.416 177.300 0.021 0.000 1.154 107 P CA 1.699 64.802 63.100 0.005 0.000 0.872 107 P CB 0.234 31.940 31.700 0.010 0.000 0.790 108 E N 0.062 120.279 120.200 0.029 0.000 2.347 108 E HA -0.151 4.200 4.350 0.001 0.000 0.196 108 E C 1.006 177.677 176.600 0.118 0.000 1.008 108 E CA 1.215 57.668 56.400 0.088 0.000 0.852 108 E CB -0.527 29.233 29.700 0.099 0.000 0.783 108 E HN 0.307 nan 8.360 nan 0.000 0.505 109 K N 0.515 120.867 120.400 -0.080 0.000 2.414 109 K HA 0.221 4.542 4.320 0.001 0.000 0.204 109 K C 0.150 176.638 176.600 -0.188 0.000 1.026 109 K CA -0.295 55.752 56.287 -0.400 0.000 1.108 109 K CB 0.706 32.839 32.500 -0.612 0.000 0.855 109 K HN -0.113 nan 8.250 nan 0.000 0.517 110 R N 0.874 121.361 120.500 -0.022 0.000 2.316 110 R HA 0.145 4.485 4.340 0.001 0.000 0.314 110 R C 0.422 176.755 176.300 0.055 0.000 1.069 110 R CA -0.105 56.000 56.100 0.008 0.000 0.959 110 R CB 0.934 31.242 30.300 0.013 0.000 0.987 110 R HN 0.177 nan 8.270 nan 0.000 0.446 111 G N 1.194 110.026 108.800 0.053 0.000 2.828 111 G HA2 0.126 4.086 3.960 0.001 0.000 0.244 111 G HA3 0.126 4.086 3.960 0.001 0.000 0.244 111 G C 0.139 175.040 174.900 0.000 0.000 1.365 111 G CA -0.533 44.603 45.100 0.060 0.000 1.041 111 G HN 0.625 nan 8.290 nan 0.000 0.560 112 K N -1.569 118.777 120.400 -0.089 0.000 2.379 112 K HA 0.205 4.526 4.320 0.001 0.000 0.194 112 K C -0.590 175.848 176.600 -0.270 0.000 1.031 112 K CA 0.091 56.234 56.287 -0.240 0.000 1.037 112 K CB 0.039 32.300 32.500 -0.399 0.000 0.824 112 K HN 0.338 nan 8.250 nan 0.000 0.516 113 Y N 0.943 121.270 120.300 0.046 0.000 2.376 113 Y HA 0.363 4.913 4.550 0.001 0.000 0.325 113 Y C -0.070 175.878 175.900 0.080 0.000 1.199 113 Y CA -1.177 56.961 58.100 0.063 0.000 1.206 113 Y CB 1.776 40.266 38.460 0.049 0.000 1.229 113 Y HN -0.316 nan 8.280 nan 0.000 0.480 114 V N 3.772 123.870 119.914 0.307 0.000 2.384 114 V HA 0.443 4.563 4.120 0.001 0.000 0.287 114 V C -0.730 175.548 176.094 0.307 0.000 1.020 114 V CA -0.826 61.622 62.300 0.247 0.000 0.850 114 V CB 1.336 33.278 31.823 0.199 0.000 0.987 114 V HN 0.510 nan 8.190 nan 0.000 0.436 115 V N 4.005 124.081 119.914 0.270 0.000 2.448 115 V HA 0.433 4.553 4.120 0.001 0.000 0.295 115 V C -0.171 176.153 176.094 0.382 0.000 1.025 115 V CA -0.511 61.977 62.300 0.312 0.000 0.859 115 V CB 1.714 33.681 31.823 0.239 0.000 0.988 115 V HN 0.942 nan 8.190 nan 0.000 0.431 116 C N 6.124 125.665 119.300 0.402 0.000 2.329 116 C HA 0.907 5.368 4.460 0.001 0.000 0.329 116 C C -0.284 174.980 174.990 0.458 0.000 1.275 116 C CA -0.767 58.462 59.018 0.352 0.000 1.726 116 C CB -0.196 27.766 27.740 0.370 0.000 2.291 116 C HN 0.862 nan 8.230 nan 0.000 0.514 117 F N 0.242 120.289 119.950 0.162 0.000 2.654 117 F HA 0.621 5.148 4.527 0.000 0.000 0.308 117 F C -1.160 174.619 175.800 -0.035 0.000 1.108 117 F CA -1.051 57.033 58.000 0.140 0.000 0.957 117 F CB 1.041 40.123 39.000 0.137 0.000 1.309 117 F HN 0.319 nan 8.300 nan 0.000 0.446 118 D N 3.630 124.175 120.400 0.242 0.000 2.460 118 D HA 0.395 5.036 4.640 0.001 0.000 0.232 118 D C -1.880 174.578 176.300 0.264 0.000 1.079 118 D CA -2.593 51.468 54.000 0.102 0.000 0.864 118 D CB 2.024 42.929 40.800 0.175 0.000 1.048 118 D HN 0.296 nan 8.370 nan 0.000 0.523 119 P HA -0.024 nan 4.420 nan 0.000 0.221 119 P C 0.363 177.792 177.300 0.215 0.000 1.150 119 P CA 0.251 63.536 63.100 0.309 0.000 0.800 119 P CB 0.869 32.748 31.700 0.299 0.000 0.787 120 L N 0.230 121.550 121.223 0.162 0.000 2.457 120 L HA 0.383 4.723 4.340 0.001 0.000 0.259 120 L C -1.017 175.928 176.870 0.124 0.000 1.377 120 L CA -0.884 54.046 54.840 0.150 0.000 0.887 120 L CB 0.464 42.573 42.059 0.084 0.000 1.085 120 L HN -0.316 nan 8.230 nan 0.000 0.509 121 D N 1.677 122.160 120.400 0.139 0.000 2.458 121 D HA 0.464 5.104 4.640 0.001 0.000 0.243 121 D C 1.337 177.687 176.300 0.083 0.000 1.146 121 D CA 1.886 55.948 54.000 0.103 0.000 0.877 121 D CB 0.837 41.693 40.800 0.093 0.000 1.176 121 D HN 0.752 nan 8.370 nan 0.000 0.461 122 G N 2.215 111.055 108.800 0.066 0.000 2.175 122 G HA2 -0.340 3.621 3.960 0.001 0.000 0.244 122 G HA3 -0.340 3.621 3.960 0.001 0.000 0.244 122 G C 1.146 176.077 174.900 0.051 0.000 0.982 122 G CA 0.704 45.834 45.100 0.050 0.000 0.641 122 G HN 0.815 nan 8.290 nan 0.000 0.527 123 S N 0.263 115.997 115.700 0.056 0.000 2.547 123 S HA 0.097 4.568 4.470 0.001 0.000 0.235 123 S C 2.235 176.858 174.600 0.039 0.000 0.980 123 S CA 1.719 59.946 58.200 0.046 0.000 0.941 123 S CB -0.002 63.223 63.200 0.042 0.000 0.763 123 S HN 1.381 nan 8.310 nan 0.000 0.532 124 S N 2.179 117.905 115.700 0.043 0.000 2.419 124 S HA -0.067 4.404 4.470 0.001 0.000 0.235 124 S C 1.017 175.642 174.600 0.041 0.000 1.019 124 S CA 1.428 59.654 58.200 0.043 0.000 0.982 124 S CB -0.590 62.642 63.200 0.054 0.000 0.789 124 S HN 0.801 nan 8.310 nan 0.000 0.490 125 N N -0.129 118.594 118.700 0.039 0.000 2.200 125 N HA 0.381 5.122 4.740 0.001 0.000 0.224 125 N C 0.925 176.452 175.510 0.029 0.000 1.179 125 N CA -0.040 53.031 53.050 0.034 0.000 0.877 125 N CB 0.214 38.721 38.487 0.032 0.000 1.072 125 N HN 0.296 nan 8.380 nan 0.000 0.519 126 I N 0.748 121.336 120.570 0.030 0.000 2.502 126 I HA -0.274 3.896 4.170 0.001 0.000 0.258 126 I C 0.775 176.907 176.117 0.025 0.000 1.172 126 I CA 1.327 62.644 61.300 0.027 0.000 1.430 126 I CB 0.170 38.185 38.000 0.025 0.000 1.086 126 I HN 0.161 nan 8.210 nan 0.000 0.440 127 D N -0.057 120.359 120.400 0.027 0.000 2.310 127 D HA -0.138 4.502 4.640 0.001 0.000 0.212 127 D C 1.885 178.199 176.300 0.023 0.000 0.965 127 D CA 1.267 55.283 54.000 0.027 0.000 0.879 127 D CB -0.243 40.575 40.800 0.030 0.000 0.921 127 D HN 0.600 nan 8.370 nan 0.000 0.510 128 C N -0.681 118.633 119.300 0.022 0.000 2.780 128 C HA 0.426 4.886 4.460 0.001 0.000 0.287 128 C C 1.328 176.328 174.990 0.016 0.000 1.288 128 C CA -0.565 58.464 59.018 0.018 0.000 1.713 128 C CB -1.308 26.443 27.740 0.018 0.000 1.955 128 C HN 0.334 nan 8.230 nan 0.000 0.613 129 L N -0.517 120.717 121.223 0.018 0.000 4.040 129 L HA -0.157 4.184 4.340 0.001 0.000 0.410 129 L C 0.608 177.491 176.870 0.022 0.000 1.187 129 L CA 0.449 55.301 54.840 0.019 0.000 0.956 129 L CB -2.352 39.716 42.059 0.015 0.000 2.022 129 L HN 0.520 nan 8.230 nan 0.000 0.897 130 V N 0.935 120.861 119.914 0.021 0.000 2.673 130 V HA 0.148 4.269 4.120 0.001 0.000 0.303 130 V C 1.364 177.477 176.094 0.032 0.000 1.046 130 V CA 0.643 62.953 62.300 0.017 0.000 1.126 130 V CB 1.556 33.382 31.823 0.005 0.000 0.934 130 V HN 0.371 nan 8.190 nan 0.000 0.487 131 S N 4.864 120.583 115.700 0.032 0.000 2.643 131 S HA 0.199 4.670 4.470 0.001 0.000 0.310 131 S C -0.120 174.518 174.600 0.064 0.000 1.253 131 S CA 0.476 58.707 58.200 0.052 0.000 1.047 131 S CB 0.319 63.534 63.200 0.025 0.000 0.767 131 S HN 1.377 nan 8.310 nan 0.000 0.498 132 V N 0.123 120.117 119.914 0.133 0.000 3.156 132 V HA 1.111 5.232 4.120 0.001 0.000 0.311 132 V C 0.159 176.413 176.094 0.266 0.000 1.208 132 V CA -0.403 62.000 62.300 0.172 0.000 1.063 132 V CB 1.825 33.750 31.823 0.170 0.000 1.098 132 V HN 1.026 nan 8.190 nan 0.000 0.452 133 G N -0.725 108.241 108.800 0.276 0.000 2.623 133 G HA2 0.624 4.585 3.960 0.001 0.000 0.290 133 G HA3 0.624 4.585 3.960 0.001 0.000 0.290 133 G C -1.266 173.806 174.900 0.287 0.000 1.437 133 G CA -0.334 44.870 45.100 0.173 0.000 0.798 133 G HN 0.911 nan 8.290 nan 0.000 0.488 134 T N 0.785 115.485 114.554 0.243 0.000 2.807 134 T HA 0.643 4.994 4.350 0.001 0.000 0.279 134 T C -0.241 174.625 174.700 0.277 0.000 0.993 134 T CA -0.121 62.158 62.100 0.299 0.000 0.970 134 T CB 1.100 70.172 68.868 0.341 0.000 0.950 134 T HN 0.415 nan 8.240 nan 0.000 0.441 135 I N 4.176 124.918 120.570 0.287 0.000 2.509 135 I HA 0.708 4.879 4.170 0.001 0.000 0.293 135 I C -0.860 175.453 176.117 0.327 0.000 1.020 135 I CA -1.156 60.275 61.300 0.219 0.000 1.088 135 I CB 1.584 39.677 38.000 0.155 0.000 1.267 135 I HN 0.653 nan 8.210 nan 0.000 0.430 136 F N 2.578 122.623 119.950 0.158 0.000 2.631 136 F HA 0.945 5.472 4.527 0.001 0.000 0.308 136 F C -0.506 175.335 175.800 0.068 0.000 1.097 136 F CA -0.966 57.123 58.000 0.148 0.000 0.952 136 F CB 1.711 40.745 39.000 0.058 0.000 1.307 136 F HN 0.437 nan 8.300 nan 0.000 0.450 137 G N 2.195 111.134 108.800 0.232 0.000 2.740 137 G HA2 0.651 4.611 3.960 0.001 0.000 0.296 137 G HA3 0.651 4.611 3.960 0.001 0.000 0.296 137 G C -1.974 172.927 174.900 0.002 0.000 1.439 137 G CA -0.847 44.242 45.100 -0.019 0.000 1.066 137 G HN 0.793 nan 8.290 nan 0.000 0.527 138 I N 1.635 122.086 120.570 -0.197 0.000 2.406 138 I HA 0.440 4.610 4.170 0.001 0.000 0.290 138 I C -0.886 175.056 176.117 -0.292 0.000 0.999 138 I CA -0.843 60.385 61.300 -0.121 0.000 1.124 138 I CB 1.669 39.593 38.000 -0.126 0.000 1.289 138 I HN 0.402 nan 8.210 nan 0.000 0.441 139 Y N 3.954 124.325 120.300 0.118 0.000 2.549 139 Y HA 0.560 5.110 4.550 0.001 0.000 0.339 139 Y C 0.259 176.322 175.900 0.272 0.000 1.053 139 Y CA -0.883 57.300 58.100 0.137 0.000 1.105 139 Y CB 1.436 39.946 38.460 0.083 0.000 1.258 139 Y HN 0.421 nan 8.280 nan 0.000 0.478 140 R N 1.853 122.574 120.500 0.369 0.000 2.340 140 R HA 0.190 4.530 4.340 0.001 0.000 0.300 140 R C -0.425 175.938 176.300 0.106 0.000 1.069 140 R CA -0.669 55.530 56.100 0.165 0.000 0.984 140 R CB 0.594 30.944 30.300 0.084 0.000 1.003 140 R HN 0.620 nan 8.270 nan 0.000 0.459 141 K N 3.389 123.798 120.400 0.016 0.000 2.412 141 K HA -0.014 4.306 4.320 0.001 0.000 0.284 141 K C 0.216 176.812 176.600 -0.006 0.000 1.046 141 K CA -0.063 56.230 56.287 0.010 0.000 0.999 141 K CB 0.690 33.182 32.500 -0.013 0.000 0.941 141 K HN 0.402 nan 8.250 nan 0.000 0.474 142 K N 1.301 121.702 120.400 0.003 0.000 2.361 142 K HA 0.009 4.329 4.320 0.001 0.000 0.196 142 K C 0.641 177.237 176.600 -0.007 0.000 1.039 142 K CA 0.372 56.661 56.287 0.002 0.000 1.001 142 K CB 0.342 32.846 32.500 0.007 0.000 0.795 142 K HN 0.705 nan 8.250 nan 0.000 0.495 143 S N -0.758 114.934 115.700 -0.012 0.000 2.667 143 S HA 0.276 4.747 4.470 0.001 0.000 0.292 143 S C 0.725 175.316 174.600 -0.015 0.000 1.126 143 S CA -0.429 57.763 58.200 -0.013 0.000 0.881 143 S CB 1.731 64.923 63.200 -0.013 0.000 1.132 143 S HN 0.099 nan 8.310 nan 0.000 0.492 144 T N -1.570 112.976 114.554 -0.013 0.000 3.107 144 T HA 0.216 4.566 4.350 0.001 0.000 0.249 144 T C -0.137 174.556 174.700 -0.011 0.000 1.096 144 T CA -0.222 61.870 62.100 -0.013 0.000 1.012 144 T CB -0.661 68.200 68.868 -0.011 0.000 0.977 144 T HN 0.577 nan 8.240 nan 0.000 0.527 145 D N 2.425 122.817 120.400 -0.012 0.000 2.378 145 D HA 0.141 4.781 4.640 0.001 0.000 0.238 145 D C 0.449 176.742 176.300 -0.012 0.000 1.180 145 D CA 0.037 54.030 54.000 -0.012 0.000 0.895 145 D CB 0.419 41.211 40.800 -0.014 0.000 1.192 145 D HN 0.337 nan 8.370 nan 0.000 0.438 146 E N 1.565 121.758 120.200 -0.011 0.000 2.608 146 E HA 0.012 4.363 4.350 0.001 0.000 0.259 146 E C -2.170 174.422 176.600 -0.012 0.000 0.951 146 E CA -0.878 55.516 56.400 -0.011 0.000 0.945 146 E CB 0.250 29.943 29.700 -0.012 0.000 0.916 146 E HN 0.120 nan 8.360 nan 0.000 0.477 147 P HA 0.029 nan 4.420 nan 0.000 0.268 147 P C -1.094 176.199 177.300 -0.012 0.000 1.204 147 P CA 0.015 63.110 63.100 -0.008 0.000 0.768 147 P CB 0.900 32.599 31.700 -0.002 0.000 0.842 148 S N 0.733 116.425 115.700 -0.015 0.000 2.661 148 S HA 0.213 4.683 4.470 0.001 0.000 0.268 148 S C 0.900 175.486 174.600 -0.023 0.000 1.162 148 S CA -0.845 57.342 58.200 -0.022 0.000 0.817 148 S CB 0.954 64.136 63.200 -0.028 0.000 1.141 148 S HN 0.381 nan 8.310 nan 0.000 0.477 149 E N 0.805 120.988 120.200 -0.029 0.000 2.219 149 E HA -0.172 4.178 4.350 0.001 0.000 0.198 149 E C 1.302 177.875 176.600 -0.046 0.000 0.998 149 E CA 1.083 57.463 56.400 -0.033 0.000 0.818 149 E CB -0.339 29.343 29.700 -0.031 0.000 0.741 149 E HN 0.530 nan 8.360 nan 0.000 0.477 150 K N 0.761 121.135 120.400 -0.043 0.000 2.209 150 K HA -0.124 4.196 4.320 0.001 0.000 0.204 150 K C 1.463 178.026 176.600 -0.062 0.000 1.048 150 K CA 0.949 57.207 56.287 -0.049 0.000 0.940 150 K CB 0.027 32.504 32.500 -0.038 0.000 0.729 150 K HN 0.111 nan 8.250 nan 0.000 0.451 151 D N 0.615 120.984 120.400 -0.052 0.000 2.310 151 D HA -0.087 4.553 4.640 0.001 0.000 0.212 151 D C 1.456 177.696 176.300 -0.099 0.000 0.965 151 D CA 0.717 54.684 54.000 -0.055 0.000 0.879 151 D CB 0.196 40.982 40.800 -0.023 0.000 0.921 151 D HN 0.202 nan 8.370 nan 0.000 0.510 152 A N 0.126 122.881 122.820 -0.107 0.000 2.238 152 A HA 0.124 4.444 4.320 0.001 0.000 0.210 152 A C 1.369 178.799 177.584 -0.256 0.000 1.179 152 A CA -0.135 51.800 52.037 -0.170 0.000 0.827 152 A CB -0.110 18.844 19.000 -0.077 0.000 0.856 152 A HN 0.131 nan 8.150 nan 0.000 0.488 153 L N 1.400 122.510 121.223 -0.188 0.000 2.583 153 L HA 0.172 4.512 4.340 0.001 0.000 0.239 153 L C -0.192 176.566 176.870 -0.187 0.000 1.347 153 L CA -0.039 54.703 54.840 -0.164 0.000 1.246 153 L CB -0.448 41.551 42.059 -0.100 0.000 1.496 153 L HN 0.419 nan 8.230 nan 0.000 0.413 154 Q N 1.634 121.244 119.800 -0.317 0.000 2.306 154 Q HA 0.476 4.817 4.340 0.001 0.000 0.265 154 Q C -2.302 173.600 176.000 -0.163 0.000 1.022 154 Q CA -2.125 53.519 55.803 -0.265 0.000 0.853 154 Q CB 2.110 30.599 28.738 -0.414 0.000 1.327 154 Q HN 0.077 nan 8.270 nan 0.000 0.449 155 P HA -0.061 nan 4.420 nan 0.000 0.269 155 P C 0.380 177.793 177.300 0.187 0.000 1.215 155 P CA 0.191 63.325 63.100 0.057 0.000 0.780 155 P CB 0.625 32.360 31.700 0.059 0.000 0.898 156 G N 2.641 111.558 108.800 0.195 0.000 2.475 156 G HA2 -0.272 3.689 3.960 0.001 0.000 0.220 156 G HA3 -0.272 3.689 3.960 0.001 0.000 0.220 156 G C 1.533 176.561 174.900 0.213 0.000 1.125 156 G CA 0.229 45.471 45.100 0.237 0.000 0.755 156 G HN 0.405 nan 8.290 nan 0.000 0.565 157 R N 0.585 121.194 120.500 0.182 0.000 2.154 157 R HA -0.095 4.246 4.340 0.001 0.000 0.248 157 R C 1.689 178.095 176.300 0.177 0.000 1.155 157 R CA 1.195 57.396 56.100 0.169 0.000 0.979 157 R CB -0.647 29.724 30.300 0.118 0.000 0.869 157 R HN 0.317 nan 8.270 nan 0.000 0.452 158 N N 0.339 119.171 118.700 0.219 0.000 2.398 158 N HA 0.054 4.795 4.740 0.001 0.000 0.188 158 N C 0.274 175.888 175.510 0.174 0.000 1.122 158 N CA 0.066 53.258 53.050 0.237 0.000 0.866 158 N CB 0.031 38.691 38.487 0.289 0.000 0.970 158 N HN 0.126 nan 8.380 nan 0.000 0.462 159 L N 0.362 121.537 121.223 -0.081 0.000 2.559 159 L HA -0.074 4.266 4.340 0.001 0.000 0.282 159 L C 1.466 178.123 176.870 -0.354 0.000 1.232 159 L CA -0.143 54.336 54.840 -0.602 0.000 0.885 159 L CB 0.762 42.225 42.059 -0.993 0.000 1.131 159 L HN -0.071 nan 8.230 nan 0.000 0.498 160 V N 2.558 122.269 119.914 -0.338 0.000 2.581 160 V HA 0.226 4.346 4.120 0.001 0.000 0.240 160 V C 0.644 176.631 176.094 -0.178 0.000 1.054 160 V CA 1.245 63.467 62.300 -0.131 0.000 1.076 160 V CB 0.361 32.180 31.823 -0.007 0.000 0.748 160 V HN 0.853 nan 8.190 nan 0.000 0.474 161 A N -0.898 121.737 122.820 -0.309 0.000 2.549 161 A HA 0.915 5.236 4.320 0.001 0.000 0.297 161 A C -0.914 176.484 177.584 -0.310 0.000 1.061 161 A CA 0.138 52.058 52.037 -0.194 0.000 0.690 161 A CB 1.794 20.763 19.000 -0.051 0.000 1.287 161 A HN 0.668 nan 8.150 nan 0.000 0.402 162 A N 0.106 122.786 122.820 -0.232 0.000 2.587 162 A HA 1.024 5.344 4.320 0.001 0.000 0.293 162 A C -0.079 177.224 177.584 -0.467 0.000 1.087 162 A CA -0.013 51.812 52.037 -0.354 0.000 0.692 162 A CB 1.441 20.233 19.000 -0.346 0.000 1.291 162 A HN 2.657 nan 8.150 nan 0.000 0.407 163 G N -1.051 107.089 108.800 -1.100 0.000 2.427 163 G HA2 0.685 4.645 3.960 0.001 0.000 0.306 163 G HA3 0.685 4.645 3.960 0.001 0.000 0.306 163 G C -1.635 172.744 174.900 -0.869 0.000 1.280 163 G CA 0.263 44.798 45.100 -0.941 0.000 0.837 163 G HN 2.071 nan 8.290 nan 0.000 0.482 164 Y N -2.319 117.744 120.300 -0.394 0.000 2.581 164 Y HA 0.839 5.389 4.550 0.001 0.000 0.337 164 Y C -0.212 175.646 175.900 -0.070 0.000 1.108 164 Y CA -1.396 56.604 58.100 -0.167 0.000 1.033 164 Y CB 1.374 39.746 38.460 -0.147 0.000 1.318 164 Y HN 1.155 nan 8.280 nan 0.000 0.459 165 A N 2.786 125.642 122.820 0.059 0.000 2.276 165 A HA 0.670 4.990 4.320 0.001 0.000 0.316 165 A C -1.621 175.740 177.584 -0.373 0.000 1.229 165 A CA -0.645 51.264 52.037 -0.213 0.000 0.851 165 A CB 0.916 19.735 19.000 -0.302 0.000 1.165 165 A HN 0.823 nan 8.150 nan 0.000 0.513 166 L N 3.024 124.054 121.223 -0.321 0.000 2.282 166 L HA 0.606 4.947 4.340 0.001 0.000 0.288 166 L C -1.478 175.162 176.870 -0.384 0.000 1.033 166 L CA -0.318 54.346 54.840 -0.294 0.000 0.807 166 L CB 0.595 42.559 42.059 -0.159 0.000 1.209 166 L HN 0.564 nan 8.230 nan 0.000 0.423 167 Y N 5.435 125.764 120.300 0.048 0.000 2.907 167 Y HA 0.624 5.175 4.550 0.001 0.000 0.332 167 Y C 0.918 176.832 175.900 0.024 0.000 1.211 167 Y CA -0.166 57.959 58.100 0.042 0.000 1.387 167 Y CB 0.445 38.932 38.460 0.044 0.000 1.396 167 Y HN 0.744 nan 8.280 nan 0.000 0.519 168 G N 0.322 109.175 108.800 0.089 0.000 3.134 168 G HA2 0.159 4.120 3.960 0.001 0.000 0.158 168 G HA3 0.159 4.120 3.960 0.001 0.000 0.158 168 G C 1.113 176.050 174.900 0.062 0.000 1.334 168 G CA 0.008 45.146 45.100 0.062 0.000 1.001 168 G HN 0.406 nan 8.290 nan 0.000 0.600 169 S N -0.415 115.313 115.700 0.047 0.000 2.374 169 S HA 0.206 4.676 4.470 0.001 0.000 0.227 169 S C 1.103 175.727 174.600 0.041 0.000 1.037 169 S CA 1.413 59.638 58.200 0.041 0.000 1.024 169 S CB -0.425 62.798 63.200 0.038 0.000 0.861 169 S HN 1.294 nan 8.310 nan 0.000 0.456 170 A N 0.206 123.050 122.820 0.040 0.000 2.437 170 A HA 0.716 5.036 4.320 0.001 0.000 0.292 170 A C -0.463 177.151 177.584 0.049 0.000 1.173 170 A CA -0.706 51.355 52.037 0.041 0.000 0.785 170 A CB 1.132 20.149 19.000 0.028 0.000 1.351 170 A HN 0.170 nan 8.150 nan 0.000 0.431 171 T N 1.744 116.338 114.554 0.067 0.000 2.749 171 T HA 0.543 4.893 4.350 0.001 0.000 0.287 171 T C -0.338 174.418 174.700 0.092 0.000 0.970 171 T CA 0.141 62.295 62.100 0.091 0.000 0.980 171 T CB 0.204 69.185 68.868 0.188 0.000 0.924 171 T HN 0.606 nan 8.240 nan 0.000 0.456 172 M N 4.736 124.345 119.600 0.014 0.000 2.395 172 M HA 0.631 5.112 4.480 0.001 0.000 0.307 172 M C -1.874 174.394 176.300 -0.054 0.000 1.091 172 M CA -1.024 54.293 55.300 0.027 0.000 0.919 172 M CB 1.751 34.301 32.600 -0.084 0.000 1.662 172 M HN 0.516 nan 8.290 nan 0.000 0.440 173 L N 5.428 126.636 121.223 -0.026 0.000 2.282 173 L HA 0.646 4.987 4.340 0.001 0.000 0.288 173 L C -1.481 175.283 176.870 -0.178 0.000 1.033 173 L CA -0.581 54.118 54.840 -0.233 0.000 0.807 173 L CB 1.552 43.236 42.059 -0.626 0.000 1.209 173 L HN 0.600 nan 8.230 nan 0.000 0.423 174 V N 6.266 125.932 119.914 -0.412 0.000 2.357 174 V HA 0.406 4.526 4.120 0.001 0.000 0.284 174 V C -0.496 175.394 176.094 -0.341 0.000 1.018 174 V CA -0.536 61.490 62.300 -0.456 0.000 0.841 174 V CB 1.548 32.785 31.823 -0.975 0.000 0.991 174 V HN 0.558 nan 8.190 nan 0.000 0.437 175 L N 5.340 126.500 121.223 -0.105 0.000 2.349 175 L HA 0.930 5.270 4.340 0.001 0.000 0.278 175 L C -0.006 176.882 176.870 0.030 0.000 0.996 175 L CA -0.177 54.655 54.840 -0.013 0.000 0.825 175 L CB 1.497 43.587 42.059 0.052 0.000 1.243 175 L HN 0.683 nan 8.230 nan 0.000 0.412 176 A N 6.573 129.428 122.820 0.058 0.000 2.304 176 A HA 0.904 5.224 4.320 0.001 0.000 0.323 176 A C -0.546 177.217 177.584 0.298 0.000 1.195 176 A CA -0.523 51.600 52.037 0.144 0.000 0.826 176 A CB 0.803 19.893 19.000 0.150 0.000 1.184 176 A HN 0.842 nan 8.150 nan 0.000 0.496 177 M N 0.386 120.132 119.600 0.243 0.000 3.053 177 M HA 0.270 4.751 4.480 0.001 0.000 0.281 177 M C 0.190 176.596 176.300 0.178 0.000 1.304 177 M CA -0.625 54.835 55.300 0.267 0.000 0.767 177 M CB 1.089 33.804 32.600 0.191 0.000 1.730 177 M HN 0.726 nan 8.290 nan 0.000 0.437 178 D N 0.454 120.949 120.400 0.159 0.000 2.182 178 D HA -0.132 4.509 4.640 0.001 0.000 0.201 178 D C 1.813 178.147 176.300 0.057 0.000 0.986 178 D CA 1.763 55.817 54.000 0.090 0.000 0.847 178 D CB 0.093 40.945 40.800 0.087 0.000 0.942 178 D HN 0.667 nan 8.370 nan 0.000 0.467 179 C N -1.601 117.749 119.300 0.082 0.000 2.449 179 C HA 0.551 5.012 4.460 0.001 0.000 0.283 179 C C 1.369 176.402 174.990 0.071 0.000 1.453 179 C CA 0.080 59.146 59.018 0.080 0.000 1.779 179 C CB -1.268 26.538 27.740 0.111 0.000 1.779 179 C HN 0.401 nan 8.230 nan 0.000 0.546 180 G N -0.576 108.255 108.800 0.052 0.000 2.331 180 G HA2 0.233 4.193 3.960 0.001 0.000 0.479 180 G HA3 0.233 4.193 3.960 0.001 0.000 0.479 180 G C -1.180 173.731 174.900 0.018 0.000 1.262 180 G CA -0.251 44.857 45.100 0.013 0.000 1.029 180 G HN 0.708 nan 8.290 nan 0.000 0.487 181 V N 1.074 120.975 119.914 -0.022 0.000 2.398 181 V HA 0.625 4.745 4.120 0.001 0.000 0.286 181 V C 0.063 176.105 176.094 -0.086 0.000 1.026 181 V CA -0.667 61.608 62.300 -0.041 0.000 0.868 181 V CB 1.329 33.118 31.823 -0.056 0.000 0.982 181 V HN 0.683 nan 8.190 nan 0.000 0.443 182 N N 2.503 121.131 118.700 -0.120 0.000 2.258 182 N HA 0.626 5.367 4.740 0.001 0.000 0.299 182 N C -1.248 174.050 175.510 -0.354 0.000 1.047 182 N CA -0.428 52.432 53.050 -0.316 0.000 0.814 182 N CB 1.832 39.996 38.487 -0.538 0.000 1.413 182 N HN 0.623 nan 8.380 nan 0.000 0.478 183 C N 2.002 121.000 119.300 -0.502 0.000 2.322 183 C HA 0.565 5.026 4.460 0.001 0.000 0.324 183 C C -0.870 173.827 174.990 -0.488 0.000 1.284 183 C CA -0.814 58.013 59.018 -0.319 0.000 1.606 183 C CB -1.102 26.550 27.740 -0.146 0.000 2.251 183 C HN 0.620 nan 8.230 nan 0.000 0.502 184 F N 2.706 122.588 119.950 -0.113 0.000 2.518 184 F HA 0.519 5.047 4.527 0.001 0.000 0.323 184 F C 0.140 176.015 175.800 0.124 0.000 1.129 184 F CA -0.721 57.274 58.000 -0.008 0.000 0.920 184 F CB 1.372 40.365 39.000 -0.012 0.000 1.160 184 F HN 0.392 nan 8.300 nan 0.000 0.440 185 M N 4.511 124.256 119.600 0.242 0.000 2.108 185 M HA 0.406 4.887 4.480 0.001 0.000 0.354 185 M C -1.037 175.337 176.300 0.124 0.000 1.229 185 M CA -0.827 54.577 55.300 0.173 0.000 1.081 185 M CB 0.775 33.413 32.600 0.064 0.000 1.606 185 M HN 0.532 nan 8.290 nan 0.000 0.467 186 L N 5.423 126.659 121.223 0.021 0.000 2.477 186 L HA 0.219 4.559 4.340 0.001 0.000 0.272 186 L C -0.658 176.104 176.870 -0.181 0.000 1.157 186 L CA 0.745 55.369 54.840 -0.360 0.000 0.889 186 L CB 0.061 41.855 42.059 -0.442 0.000 1.158 186 L HN 0.628 nan 8.230 nan 0.000 0.473 187 D N 7.173 127.457 120.400 -0.193 0.000 2.443 187 D HA 0.321 4.961 4.640 0.001 0.000 0.221 187 D C -2.003 174.220 176.300 -0.129 0.000 1.097 187 D CA -2.074 51.860 54.000 -0.110 0.000 0.865 187 D CB 1.783 42.539 40.800 -0.074 0.000 1.034 187 D HN 0.364 nan 8.370 nan 0.000 0.511 188 P HA 0.002 nan 4.420 nan 0.000 0.223 188 P C 0.998 178.261 177.300 -0.063 0.000 1.151 188 P CA 0.537 63.586 63.100 -0.085 0.000 0.787 188 P CB 0.284 31.953 31.700 -0.052 0.000 0.788 189 A N 0.081 122.870 122.820 -0.051 0.000 2.019 189 A HA -0.123 4.198 4.320 0.001 0.000 0.219 189 A C 1.898 179.459 177.584 -0.040 0.000 1.164 189 A CA 1.765 53.780 52.037 -0.037 0.000 0.644 189 A CB -1.198 17.785 19.000 -0.029 0.000 0.805 189 A HN 0.411 nan 8.150 nan 0.000 0.449 190 I N -6.762 113.776 120.570 -0.053 0.000 4.557 190 I HA 0.480 4.650 4.170 0.001 0.000 0.333 190 I C 0.958 177.032 176.117 -0.070 0.000 1.332 190 I CA 0.278 61.548 61.300 -0.049 0.000 1.240 190 I CB 0.050 38.027 38.000 -0.037 0.000 1.312 190 I HN 0.309 nan 8.210 nan 0.000 0.457 191 G N 2.481 111.216 108.800 -0.108 0.000 2.359 191 G HA2 -0.193 3.768 3.960 0.001 0.000 0.298 191 G HA3 -0.193 3.768 3.960 0.001 0.000 0.298 191 G C -0.439 174.350 174.900 -0.185 0.000 1.030 191 G CA 0.236 45.240 45.100 -0.161 0.000 1.149 191 G HN 0.523 nan 8.290 nan 0.000 0.512 192 E N -0.836 119.235 120.200 -0.215 0.000 2.248 192 E HA 0.519 4.869 4.350 0.001 0.000 0.267 192 E C -0.456 175.999 176.600 -0.241 0.000 0.877 192 E CA -0.925 55.384 56.400 -0.151 0.000 0.759 192 E CB 1.110 30.787 29.700 -0.039 0.000 1.182 192 E HN 0.118 nan 8.360 nan 0.000 0.418 193 F N 2.640 122.600 119.950 0.017 0.000 2.404 193 F HA 0.233 4.760 4.527 0.001 0.000 0.359 193 F C 0.617 176.527 175.800 0.182 0.000 1.134 193 F CA -0.420 57.620 58.000 0.066 0.000 1.160 193 F CB 0.446 39.428 39.000 -0.029 0.000 1.186 193 F HN 0.155 nan 8.300 nan 0.000 0.526 194 I N 5.195 125.943 120.570 0.296 0.000 2.342 194 I HA 0.107 4.277 4.170 0.001 0.000 0.291 194 I C -0.076 176.144 176.117 0.172 0.000 1.010 194 I CA -0.862 60.564 61.300 0.211 0.000 1.308 194 I CB 1.116 39.167 38.000 0.085 0.000 1.400 194 I HN 0.330 nan 8.210 nan 0.000 0.488 195 L N 8.900 130.171 121.223 0.081 0.000 2.500 195 L HA 0.068 4.409 4.340 0.001 0.000 0.272 195 L C 0.821 177.546 176.870 -0.243 0.000 1.149 195 L CA 0.625 55.238 54.840 -0.379 0.000 0.897 195 L CB 0.686 42.516 42.059 -0.381 0.000 1.178 195 L HN 0.537 nan 8.230 nan 0.000 0.473 196 V N -0.115 119.631 119.914 -0.279 0.000 3.612 196 V HA 0.491 4.612 4.120 0.001 0.000 0.268 196 V C -0.064 175.932 176.094 -0.164 0.000 1.365 196 V CA 0.064 62.271 62.300 -0.156 0.000 1.044 196 V CB 0.338 32.111 31.823 -0.082 0.000 0.820 196 V HN 0.715 nan 8.190 nan 0.000 0.444 197 D N 1.270 121.529 120.400 -0.235 0.000 2.855 197 D HA 0.462 5.103 4.640 0.001 0.000 0.241 197 D C -1.129 175.025 176.300 -0.242 0.000 1.277 197 D CA -0.217 53.670 54.000 -0.189 0.000 0.918 197 D CB 2.565 43.279 40.800 -0.143 0.000 1.462 197 D HN 0.299 nan 8.370 nan 0.000 0.559 198 K N 0.915 121.208 120.400 -0.178 0.000 2.159 198 K HA 0.201 4.522 4.320 0.001 0.000 0.266 198 K C -0.309 176.229 176.600 -0.103 0.000 0.975 198 K CA -0.643 55.547 56.287 -0.162 0.000 0.865 198 K CB 1.263 33.705 32.500 -0.098 0.000 1.087 198 K HN 0.258 nan 8.250 nan 0.000 0.446 199 D N 1.592 121.942 120.400 -0.083 0.000 2.740 199 D HA -0.152 4.489 4.640 0.001 0.000 0.231 199 D C -0.544 175.721 176.300 -0.057 0.000 1.194 199 D CA 0.534 54.509 54.000 -0.042 0.000 0.673 199 D CB -0.681 40.113 40.800 -0.009 0.000 0.995 199 D HN 0.261 nan 8.370 nan 0.000 0.411 200 V N -1.211 118.657 119.914 -0.077 0.000 2.881 200 V HA 0.640 4.760 4.120 0.001 0.000 0.303 200 V C 0.417 176.473 176.094 -0.064 0.000 1.070 200 V CA -0.280 61.974 62.300 -0.078 0.000 1.074 200 V CB 1.827 33.593 31.823 -0.095 0.000 1.012 200 V HN 0.144 nan 8.190 nan 0.000 0.482 201 K N 3.831 124.194 120.400 -0.062 0.000 2.422 201 K HA 0.564 4.884 4.320 0.001 0.000 0.251 201 K C -0.775 175.794 176.600 -0.052 0.000 0.933 201 K CA -0.701 55.555 56.287 -0.050 0.000 0.798 201 K CB 2.732 35.209 32.500 -0.039 0.000 1.238 201 K HN 0.919 nan 8.250 nan 0.000 0.428 202 I N 1.862 122.407 120.570 -0.041 0.000 2.575 202 I HA 0.042 4.213 4.170 0.001 0.000 0.285 202 I C 0.282 176.387 176.117 -0.020 0.000 1.085 202 I CA -0.158 61.121 61.300 -0.034 0.000 1.403 202 I CB 0.590 38.579 38.000 -0.019 0.000 1.409 202 I HN 0.340 nan 8.210 nan 0.000 0.557 203 K N 6.388 126.778 120.400 -0.017 0.000 2.527 203 K HA -0.101 4.220 4.320 0.001 0.000 0.278 203 K C 1.060 177.668 176.600 0.014 0.000 0.981 203 K CA 0.241 56.526 56.287 -0.002 0.000 1.009 203 K CB 0.446 32.949 32.500 0.004 0.000 0.895 203 K HN 0.542 nan 8.250 nan 0.000 0.493 204 K N 2.792 123.202 120.400 0.017 0.000 2.152 204 K HA -0.171 4.150 4.320 0.001 0.000 0.206 204 K C 0.087 176.718 176.600 0.051 0.000 1.048 204 K CA 1.592 57.897 56.287 0.029 0.000 0.933 204 K CB 0.212 32.727 32.500 0.025 0.000 0.721 204 K HN 0.441 nan 8.250 nan 0.000 0.447 205 K N -0.387 120.043 120.400 0.050 0.000 2.535 205 K HA 0.304 4.624 4.320 0.001 0.000 0.251 205 K C -0.836 175.787 176.600 0.038 0.000 0.942 205 K CA -0.629 55.703 56.287 0.075 0.000 0.798 205 K CB 1.959 34.511 32.500 0.087 0.000 1.267 205 K HN 0.166 nan 8.250 nan 0.000 0.434 206 G N 1.641 110.467 108.800 0.043 0.000 2.642 206 G HA2 0.360 4.320 3.960 0.001 0.000 0.291 206 G HA3 0.360 4.320 3.960 0.001 0.000 0.291 206 G C -0.365 174.315 174.900 -0.368 0.000 1.345 206 G CA -0.458 44.604 45.100 -0.063 0.000 1.043 206 G HN 0.615 nan 8.290 nan 0.000 0.528 207 K N -0.975 119.134 120.400 -0.485 0.000 2.533 207 K HA 0.338 4.658 4.320 0.001 0.000 0.202 207 K C -0.527 175.723 176.600 -0.583 0.000 1.096 207 K CA 0.039 55.808 56.287 -0.864 0.000 1.056 207 K CB 0.777 33.033 32.500 -0.406 0.000 0.890 207 K HN 0.265 nan 8.250 nan 0.000 0.552 208 I N 1.299 121.735 120.570 -0.223 0.000 2.582 208 I HA 0.308 4.479 4.170 0.001 0.000 0.292 208 I C -0.944 175.367 176.117 0.323 0.000 1.066 208 I CA -1.360 59.962 61.300 0.036 0.000 1.053 208 I CB 1.584 39.567 38.000 -0.028 0.000 1.241 208 I HN -0.008 nan 8.210 nan 0.000 0.421 209 Y N 3.164 123.630 120.300 0.276 0.000 2.524 209 Y HA 0.797 5.347 4.550 0.001 0.000 0.344 209 Y C -0.543 175.460 175.900 0.171 0.000 1.012 209 Y CA -1.157 57.088 58.100 0.242 0.000 1.068 209 Y CB 1.846 40.427 38.460 0.201 0.000 1.249 209 Y HN 0.386 nan 8.280 nan 0.000 0.468 210 S N 5.448 121.317 115.700 0.281 0.000 2.789 210 S HA 0.743 5.214 4.470 0.001 0.000 0.286 210 S C -1.359 173.283 174.600 0.071 0.000 1.153 210 S CA -0.610 57.729 58.200 0.231 0.000 1.084 210 S CB -0.197 63.257 63.200 0.423 0.000 1.036 210 S HN 1.039 nan 8.310 nan 0.000 0.484 211 L N 2.095 123.231 121.223 -0.145 0.000 2.720 211 L HA 0.718 5.058 4.340 0.001 0.000 0.261 211 L C -1.186 175.072 176.870 -1.020 0.000 1.046 211 L CA -1.197 53.274 54.840 -0.615 0.000 0.886 211 L CB 1.470 43.302 42.059 -0.378 0.000 1.493 211 L HN 0.453 nan 8.230 nan 0.000 0.407 212 N N 1.128 119.126 118.700 -1.170 0.000 2.402 212 N HA 0.135 4.875 4.740 0.001 0.000 0.252 212 N C 0.193 175.553 175.510 -0.250 0.000 1.118 212 N CA 0.268 52.852 53.050 -0.776 0.000 0.945 212 N CB 0.842 38.958 38.487 -0.619 0.000 1.147 212 N HN 0.783 nan 8.380 nan 0.000 0.495 213 E N 1.679 121.787 120.200 -0.152 0.000 2.442 213 E HA 0.012 4.363 4.350 0.001 0.000 0.195 213 E C 1.482 177.948 176.600 -0.224 0.000 1.030 213 E CA 0.070 56.428 56.400 -0.071 0.000 0.869 213 E CB 0.213 29.929 29.700 0.027 0.000 0.857 213 E HN 0.764 nan 8.360 nan 0.000 0.505 214 G N 0.724 109.376 108.800 -0.246 0.000 2.450 214 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 214 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 214 G C 0.759 175.622 174.900 -0.062 0.000 1.130 214 G CA 0.521 45.495 45.100 -0.210 0.000 0.760 214 G HN 0.223 nan 8.290 nan 0.000 0.557 215 Y N 0.962 121.150 120.300 -0.186 0.000 2.718 215 Y HA 0.556 5.106 4.550 0.001 0.000 0.322 215 Y C 2.145 177.758 175.900 -0.478 0.000 1.122 215 Y CA -1.203 56.782 58.100 -0.190 0.000 1.348 215 Y CB -0.649 37.793 38.460 -0.031 0.000 1.174 215 Y HN 0.224 nan 8.280 nan 0.000 0.523 216 A N 0.874 123.296 122.820 -0.664 0.000 1.978 216 A HA -0.238 4.082 4.320 0.001 0.000 0.220 216 A C 2.379 179.607 177.584 -0.593 0.000 1.170 216 A CA 1.874 53.136 52.037 -1.291 0.000 0.636 216 A CB -0.336 18.199 19.000 -0.775 0.000 0.810 216 A HN 0.564 nan 8.150 nan 0.000 0.448 217 K N -0.992 119.252 120.400 -0.260 0.000 2.283 217 K HA -0.110 4.211 4.320 0.001 0.000 0.202 217 K C 0.244 176.821 176.600 -0.038 0.000 1.048 217 K CA 1.522 57.742 56.287 -0.113 0.000 0.948 217 K CB -0.187 32.268 32.500 -0.076 0.000 0.742 217 K HN 0.218 nan 8.250 nan 0.000 0.458 218 D N 0.185 120.583 120.400 -0.004 0.000 2.350 218 D HA 0.060 4.700 4.640 0.001 0.000 0.213 218 D C -0.163 176.269 176.300 0.220 0.000 1.031 218 D CA 0.025 54.072 54.000 0.079 0.000 0.861 218 D CB -0.065 40.773 40.800 0.063 0.000 0.926 218 D HN 0.022 nan 8.370 nan 0.000 0.520 219 F N 2.202 122.154 119.950 0.004 0.000 2.629 219 F HA -0.054 4.474 4.527 0.001 0.000 0.377 219 F C 1.441 177.227 175.800 -0.023 0.000 1.101 219 F CA -0.688 57.309 58.000 -0.005 0.000 1.301 219 F CB 0.012 39.004 39.000 -0.013 0.000 1.062 219 F HN -0.113 nan 8.300 nan 0.000 0.583 220 D N 5.223 125.683 120.400 0.100 0.000 2.443 220 D HA -0.014 4.626 4.640 0.001 0.000 0.239 220 D C -1.673 174.580 176.300 -0.079 0.000 1.136 220 D CA -1.074 52.922 54.000 -0.006 0.000 0.879 220 D CB 1.538 42.325 40.800 -0.021 0.000 1.195 220 D HN 0.164 nan 8.370 nan 0.000 0.443 221 P HA -0.184 nan 4.420 nan 0.000 0.216 221 P C 0.918 177.849 177.300 -0.615 0.000 1.154 221 P CA 1.988 64.857 63.100 -0.385 0.000 0.865 221 P CB 0.068 31.475 31.700 -0.489 0.000 0.789 222 A N -0.862 121.566 122.820 -0.653 0.000 1.908 222 A HA -0.178 4.142 4.320 0.001 0.000 0.218 222 A C 2.338 179.827 177.584 -0.158 0.000 1.181 222 A CA 2.008 53.793 52.037 -0.419 0.000 0.627 222 A CB -1.684 17.106 19.000 -0.349 0.000 0.818 222 A HN 0.047 nan 8.150 nan 0.000 0.445 223 V N -0.257 119.612 119.914 -0.075 0.000 2.307 223 V HA -0.230 3.890 4.120 0.001 0.000 0.245 223 V C 2.723 178.822 176.094 0.009 0.000 1.045 223 V CA 2.431 64.722 62.300 -0.015 0.000 1.024 223 V CB -1.452 30.176 31.823 -0.326 0.000 0.651 223 V HN 0.609 nan 8.190 nan 0.000 0.449 224 T N -0.295 114.308 114.554 0.082 0.000 2.653 224 T HA -0.323 4.028 4.350 0.001 0.000 0.268 224 T C 1.869 176.617 174.700 0.080 0.000 1.035 224 T CA 2.197 64.408 62.100 0.185 0.000 1.154 224 T CB -0.269 68.675 68.868 0.128 0.000 0.862 224 T HN 0.660 nan 8.240 nan 0.000 0.441 225 E N -0.456 119.759 120.200 0.024 0.000 2.072 225 E HA -0.156 4.194 4.350 0.001 0.000 0.191 225 E C 2.041 178.672 176.600 0.052 0.000 0.985 225 E CA 0.836 57.264 56.400 0.047 0.000 0.801 225 E CB -0.234 29.533 29.700 0.112 0.000 0.750 225 E HN 0.645 nan 8.360 nan 0.000 0.452 226 Y N 0.810 121.086 120.300 -0.040 0.000 2.145 226 Y HA -0.222 4.328 4.550 0.001 0.000 0.286 226 Y C 1.923 177.760 175.900 -0.106 0.000 1.145 226 Y CA 1.507 59.583 58.100 -0.040 0.000 1.148 226 Y CB -0.110 38.388 38.460 0.062 0.000 0.981 226 Y HN 0.097 nan 8.280 nan 0.000 0.507 227 I N 0.684 121.186 120.570 -0.112 0.000 2.179 227 I HA -0.302 3.868 4.170 0.001 0.000 0.242 227 I C 2.495 178.438 176.117 -0.290 0.000 1.088 227 I CA 1.422 62.519 61.300 -0.339 0.000 1.357 227 I CB -1.553 36.367 38.000 -0.133 0.000 1.051 227 I HN 0.388 nan 8.210 nan 0.000 0.409 228 Q N 1.001 120.750 119.800 -0.084 0.000 2.133 228 Q HA -0.241 4.099 4.340 0.001 0.000 0.208 228 Q C 2.391 178.401 176.000 0.017 0.000 0.991 228 Q CA 1.816 57.639 55.803 0.033 0.000 0.867 228 Q CB -0.157 28.595 28.738 0.023 0.000 0.911 228 Q HN 0.471 nan 8.270 nan 0.000 0.417 229 R N -0.279 120.144 120.500 -0.129 0.000 2.115 229 R HA -0.074 4.267 4.340 0.001 0.000 0.230 229 R C 2.216 178.337 176.300 -0.298 0.000 1.111 229 R CA 0.821 56.819 56.100 -0.169 0.000 0.976 229 R CB 0.073 30.247 30.300 -0.210 0.000 0.870 229 R HN 0.049 nan 8.270 nan 0.000 0.445 230 K N 0.770 120.862 120.400 -0.514 0.000 2.155 230 K HA -0.084 4.236 4.320 0.001 0.000 0.203 230 K C 1.724 178.145 176.600 -0.299 0.000 1.052 230 K CA 1.313 57.230 56.287 -0.618 0.000 0.948 230 K CB 0.065 32.040 32.500 -0.876 0.000 0.728 230 K HN 0.209 nan 8.250 nan 0.000 0.448 231 K N -0.736 119.519 120.400 -0.241 0.000 2.211 231 K HA 0.085 4.406 4.320 0.001 0.000 0.201 231 K C 0.181 176.469 176.600 -0.520 0.000 1.052 231 K CA 0.474 56.583 56.287 -0.296 0.000 0.973 231 K CB 0.268 32.588 32.500 -0.299 0.000 0.766 231 K HN -0.029 nan 8.250 nan 0.000 0.466 232 F N 1.837 121.741 119.950 -0.078 0.000 2.531 232 F HA 0.293 4.821 4.527 0.001 0.000 0.333 232 F C -2.487 173.275 175.800 -0.063 0.000 1.292 232 F CA -2.711 55.258 58.000 -0.051 0.000 1.184 232 F CB 0.719 39.692 39.000 -0.045 0.000 1.426 232 F HN -0.229 nan 8.300 nan 0.000 0.559 233 P HA 0.036 nan 4.420 nan 0.000 0.267 233 P C -1.602 175.722 177.300 0.041 0.000 1.200 233 P CA -0.978 62.129 63.100 0.012 0.000 0.772 233 P CB 0.460 32.164 31.700 0.007 0.000 0.855 234 P HA -0.122 nan 4.420 nan 0.000 0.221 234 P C 0.187 177.503 177.300 0.026 0.000 1.150 234 P CA 1.473 64.588 63.100 0.024 0.000 0.800 234 P CB 0.189 31.896 31.700 0.012 0.000 0.787 235 D N -0.885 119.531 120.400 0.026 0.000 2.570 235 D HA 0.045 4.685 4.640 0.001 0.000 0.266 235 D C 0.689 177.006 176.300 0.029 0.000 1.182 235 D CA -0.572 53.443 54.000 0.026 0.000 1.088 235 D CB -0.459 40.356 40.800 0.026 0.000 1.186 235 D HN -0.246 nan 8.370 nan 0.000 0.618 236 N N -0.736 117.981 118.700 0.028 0.000 2.383 236 N HA 0.022 4.763 4.740 0.001 0.000 0.192 236 N C 0.111 175.638 175.510 0.030 0.000 1.141 236 N CA 0.022 53.088 53.050 0.026 0.000 0.851 236 N CB 0.168 38.668 38.487 0.022 0.000 0.976 236 N HN 0.455 nan 8.380 nan 0.000 0.465 237 S N 0.128 115.851 115.700 0.038 0.000 2.593 237 S HA 0.493 4.963 4.470 0.001 0.000 0.269 237 S C 0.458 175.088 174.600 0.050 0.000 1.334 237 S CA -0.885 57.345 58.200 0.051 0.000 1.015 237 S CB 1.706 64.951 63.200 0.076 0.000 0.912 237 S HN 0.189 nan 8.310 nan 0.000 0.541 238 A N 2.248 125.101 122.820 0.054 0.000 2.425 238 A HA 0.545 4.866 4.320 0.001 0.000 0.249 238 A C -2.234 175.407 177.584 0.094 0.000 1.084 238 A CA -1.365 50.701 52.037 0.048 0.000 0.781 238 A CB -1.006 18.012 19.000 0.029 0.000 1.019 238 A HN 0.722 nan 8.150 nan 0.000 0.490 239 P HA 0.109 nan 4.420 nan 0.000 0.267 239 P C -0.626 176.805 177.300 0.219 0.000 1.200 239 P CA 0.248 63.396 63.100 0.080 0.000 0.772 239 P CB 0.129 31.802 31.700 -0.044 0.000 0.855 240 Y N 0.806 121.127 120.300 0.036 0.000 2.457 240 Y HA 0.304 4.854 4.550 0.001 0.000 0.341 240 Y C 1.744 177.680 175.900 0.062 0.000 1.240 240 Y CA -0.040 58.112 58.100 0.086 0.000 1.437 240 Y CB -0.380 38.211 38.460 0.219 0.000 1.328 240 Y HN 0.391 nan 8.280 nan 0.000 0.588 241 G N 0.294 109.149 108.800 0.091 0.000 2.606 241 G HA2 0.495 4.456 3.960 0.001 0.000 0.252 241 G HA3 0.495 4.456 3.960 0.001 0.000 0.252 241 G C -1.126 173.641 174.900 -0.221 0.000 1.206 241 G CA -0.187 44.885 45.100 -0.045 0.000 0.861 241 G HN 0.800 nan 8.290 nan 0.000 0.561 242 A N 1.408 124.024 122.820 -0.340 0.000 2.343 242 A HA 0.827 5.147 4.320 0.001 0.000 0.316 242 A C -0.143 177.271 177.584 -0.282 0.000 1.104 242 A CA -0.762 50.896 52.037 -0.632 0.000 0.768 242 A CB 1.281 19.908 19.000 -0.622 0.000 1.213 242 A HN 0.514 nan 8.150 nan 0.000 0.456 243 R N 1.078 121.458 120.500 -0.201 0.000 2.574 243 R HA 0.444 4.785 4.340 0.001 0.000 0.288 243 R C -2.217 174.155 176.300 0.121 0.000 1.004 243 R CA -0.487 55.590 56.100 -0.038 0.000 0.895 243 R CB 1.689 31.970 30.300 -0.031 0.000 1.191 243 R HN 0.754 nan 8.270 nan 0.000 0.444 244 Y N 2.123 122.410 120.300 -0.022 0.000 2.359 244 Y HA 0.156 4.707 4.550 0.001 0.000 0.336 244 Y C 0.464 176.388 175.900 0.040 0.000 1.098 244 Y CA -0.500 57.623 58.100 0.037 0.000 1.272 244 Y CB 0.970 39.446 38.460 0.025 0.000 1.112 244 Y HN 0.337 nan 8.280 nan 0.000 0.481 245 V N 3.684 123.449 119.914 -0.249 0.000 2.626 245 V HA -0.031 4.090 4.120 0.001 0.000 0.252 245 V C 1.875 177.731 176.094 -0.397 0.000 1.067 245 V CA 2.104 64.261 62.300 -0.239 0.000 1.081 245 V CB -0.891 30.846 31.823 -0.142 0.000 0.686 245 V HN 1.216 nan 8.190 nan 0.000 0.468 246 G N 0.071 108.337 108.800 -0.889 0.000 2.184 246 G HA2 -0.287 3.674 3.960 0.001 0.000 0.264 246 G HA3 -0.287 3.674 3.960 0.001 0.000 0.264 246 G C 0.457 175.226 174.900 -0.218 0.000 0.975 246 G CA 0.506 45.229 45.100 -0.629 0.000 0.642 246 G HN 0.650 nan 8.290 nan 0.000 0.536 247 S N -0.063 115.522 115.700 -0.192 0.000 2.474 247 S HA 0.621 5.091 4.470 0.001 0.000 0.321 247 S C 1.407 175.935 174.600 -0.120 0.000 1.080 247 S CA 0.355 58.503 58.200 -0.087 0.000 1.106 247 S CB 0.838 64.002 63.200 -0.060 0.000 0.984 247 S HN 0.369 nan 8.310 nan 0.000 0.464 248 M N 5.114 124.668 119.600 -0.078 0.000 2.082 248 M HA -0.119 4.361 4.480 0.001 0.000 0.258 248 M C 1.358 177.452 176.300 -0.343 0.000 1.069 248 M CA 2.190 57.373 55.300 -0.195 0.000 1.102 248 M CB -0.361 32.192 32.600 -0.079 0.000 1.336 248 M HN 0.653 nan 8.290 nan 0.000 0.404 249 V N 0.799 120.557 119.914 -0.259 0.000 2.287 249 V HA -0.301 3.819 4.120 0.001 0.000 0.248 249 V C 2.681 178.575 176.094 -0.333 0.000 1.053 249 V CA 2.101 64.176 62.300 -0.375 0.000 1.027 249 V CB -1.616 30.067 31.823 -0.234 0.000 0.646 249 V HN 0.674 nan 8.190 nan 0.000 0.447 250 A N -0.325 122.383 122.820 -0.188 0.000 1.902 250 A HA -0.261 4.059 4.320 0.001 0.000 0.217 250 A C 2.063 179.576 177.584 -0.118 0.000 1.181 250 A CA 2.088 54.062 52.037 -0.104 0.000 0.623 250 A CB -0.609 18.350 19.000 -0.067 0.000 0.818 250 A HN 0.570 nan 8.150 nan 0.000 0.443 251 D N -0.375 119.898 120.400 -0.213 0.000 2.123 251 D HA -0.076 4.565 4.640 0.001 0.000 0.200 251 D C 2.141 178.259 176.300 -0.303 0.000 0.976 251 D CA 1.471 55.344 54.000 -0.210 0.000 0.831 251 D CB -0.274 40.411 40.800 -0.190 0.000 0.974 251 D HN 0.228 nan 8.370 nan 0.000 0.469 252 V N 0.731 120.335 119.914 -0.516 0.000 2.343 252 V HA -0.240 3.881 4.120 0.001 0.000 0.247 252 V C 2.340 178.303 176.094 -0.219 0.000 1.051 252 V CA 1.674 63.718 62.300 -0.426 0.000 1.036 252 V CB -0.609 30.905 31.823 -0.515 0.000 0.654 252 V HN 0.216 nan 8.190 nan 0.000 0.451 253 H N 0.383 119.275 119.070 -0.298 0.000 2.357 253 H HA -0.117 4.440 4.556 0.001 0.000 0.301 253 H C 2.468 177.786 175.328 -0.017 0.000 1.082 253 H CA 2.027 58.017 56.048 -0.096 0.000 1.342 253 H CB -0.091 29.657 29.762 -0.023 0.000 1.389 253 H HN 0.194 nan 8.280 nan 0.000 0.511 254 R N -0.427 120.071 120.500 -0.003 0.000 2.091 254 R HA -0.139 4.202 4.340 0.001 0.000 0.238 254 R C 1.808 178.134 176.300 0.044 0.000 1.136 254 R CA 2.001 58.140 56.100 0.065 0.000 0.959 254 R CB -0.345 30.026 30.300 0.118 0.000 0.856 254 R HN 0.400 nan 8.270 nan 0.000 0.437 255 T N 1.820 116.377 114.554 0.004 0.000 2.720 255 T HA -0.177 4.173 4.350 0.001 0.000 0.268 255 T C 1.715 176.403 174.700 -0.020 0.000 1.037 255 T CA 1.269 63.388 62.100 0.032 0.000 1.144 255 T CB -0.279 68.616 68.868 0.045 0.000 0.864 255 T HN 0.147 nan 8.240 nan 0.000 0.444 256 L N 1.107 122.274 121.223 -0.094 0.000 2.012 256 L HA -0.063 4.278 4.340 0.001 0.000 0.210 256 L C 2.411 179.159 176.870 -0.204 0.000 1.073 256 L CA 1.588 56.348 54.840 -0.135 0.000 0.748 256 L CB -0.584 41.387 42.059 -0.146 0.000 0.891 256 L HN 0.097 nan 8.230 nan 0.000 0.431 257 V N -1.908 117.815 119.914 -0.319 0.000 2.407 257 V HA -0.206 3.914 4.120 0.001 0.000 0.245 257 V C 1.719 177.550 176.094 -0.438 0.000 1.041 257 V CA 1.401 63.442 62.300 -0.431 0.000 1.040 257 V CB -0.537 30.939 31.823 -0.577 0.000 0.671 257 V HN 0.424 nan 8.190 nan 0.000 0.455 258 Y N 0.163 120.407 120.300 -0.093 0.000 2.449 258 Y HA 0.536 5.087 4.550 0.001 0.000 0.254 258 Y C 1.401 177.268 175.900 -0.055 0.000 1.140 258 Y CA 0.236 58.297 58.100 -0.065 0.000 1.272 258 Y CB 0.197 38.623 38.460 -0.058 0.000 1.114 258 Y HN 0.321 nan 8.280 nan 0.000 0.525 259 G N -0.215 108.628 108.800 0.072 0.000 2.796 259 G HA2 0.294 4.254 3.960 0.001 0.000 0.571 259 G HA3 0.294 4.254 3.960 0.001 0.000 0.571 259 G C 0.226 175.176 174.900 0.083 0.000 1.370 259 G CA -0.405 44.729 45.100 0.057 0.000 0.856 259 G HN 1.147 nan 8.290 nan 0.000 0.538 260 G N -1.187 107.672 108.800 0.098 0.000 2.384 260 G HA2 0.424 4.385 3.960 0.001 0.000 0.200 260 G HA3 0.424 4.385 3.960 0.001 0.000 0.200 260 G C -0.452 174.574 174.900 0.210 0.000 1.205 260 G CA 0.232 45.432 45.100 0.166 0.000 1.116 260 G HN 2.349 nan 8.290 nan 0.000 0.547 261 I N -0.536 120.191 120.570 0.262 0.000 2.680 261 I HA 0.691 4.862 4.170 0.001 0.000 0.291 261 I C -1.649 174.631 176.117 0.273 0.000 1.244 261 I CA -1.098 60.346 61.300 0.240 0.000 1.042 261 I CB 1.704 39.858 38.000 0.255 0.000 1.277 261 I HN 0.860 nan 8.210 nan 0.000 0.423 262 F N 8.378 128.363 119.950 0.057 0.000 2.482 262 F HA 0.773 5.301 4.527 0.001 0.000 0.331 262 F C -1.946 173.843 175.800 -0.017 0.000 1.115 262 F CA -0.644 57.393 58.000 0.062 0.000 0.955 262 F CB 1.417 40.457 39.000 0.067 0.000 1.136 262 F HN 0.201 nan 8.300 nan 0.000 0.452 263 L N 7.266 128.011 121.223 -0.798 0.000 2.381 263 L HA 0.370 4.711 4.340 0.001 0.000 0.274 263 L C -1.556 174.861 176.870 -0.755 0.000 0.988 263 L CA -0.648 53.781 54.840 -0.685 0.000 0.824 263 L CB 1.661 43.397 42.059 -0.539 0.000 1.263 263 L HN 0.577 nan 8.230 nan 0.000 0.410 264 Y N 4.625 124.597 120.300 -0.548 0.000 2.748 264 Y HA 0.516 5.067 4.550 0.001 0.000 0.359 264 Y C -2.547 173.244 175.900 -0.181 0.000 1.030 264 Y CA -2.489 55.436 58.100 -0.292 0.000 1.169 264 Y CB 0.892 39.274 38.460 -0.130 0.000 1.127 264 Y HN 0.399 nan 8.280 nan 0.000 0.644 265 P HA 0.446 nan 4.420 nan 0.000 0.283 265 P C -0.715 176.629 177.300 0.072 0.000 1.278 265 P CA -0.587 62.490 63.100 -0.038 0.000 0.834 265 P CB 1.173 32.796 31.700 -0.128 0.000 1.150 266 A N 1.628 124.503 122.820 0.092 0.000 2.386 266 A HA 0.508 4.828 4.320 0.001 0.000 0.248 266 A C 0.325 177.969 177.584 0.100 0.000 1.082 266 A CA 0.106 52.208 52.037 0.108 0.000 0.789 266 A CB -0.744 18.323 19.000 0.113 0.000 1.025 266 A HN 0.811 nan 8.150 nan 0.000 0.490 267 N N -0.230 118.527 118.700 0.095 0.000 3.157 267 N HA 0.288 5.028 4.740 0.001 0.000 0.291 267 N C 0.054 175.604 175.510 0.066 0.000 1.515 267 N CA -0.704 52.395 53.050 0.082 0.000 0.807 267 N CB 0.697 39.247 38.487 0.104 0.000 1.672 267 N HN 0.374 nan 8.380 nan 0.000 0.592 268 K N -0.228 120.203 120.400 0.051 0.000 2.063 268 K HA -0.032 4.289 4.320 0.001 0.000 0.208 268 K C 0.803 177.424 176.600 0.034 0.000 1.048 268 K CA 1.556 57.864 56.287 0.036 0.000 0.928 268 K CB -0.116 32.398 32.500 0.024 0.000 0.713 268 K HN 0.472 nan 8.250 nan 0.000 0.442 269 K N -0.519 119.903 120.400 0.036 0.000 2.418 269 K HA 0.079 4.399 4.320 0.001 0.000 0.195 269 K C -0.017 176.608 176.600 0.040 0.000 1.035 269 K CA 0.315 56.619 56.287 0.028 0.000 1.003 269 K CB 0.723 33.231 32.500 0.013 0.000 0.793 269 K HN -0.158 nan 8.250 nan 0.000 0.494 270 S N 1.295 117.030 115.700 0.058 0.000 2.293 270 S HA 0.162 4.633 4.470 0.001 0.000 0.154 270 S C -2.346 172.296 174.600 0.070 0.000 1.602 270 S CA -0.893 57.347 58.200 0.068 0.000 1.260 270 S CB 1.229 64.488 63.200 0.098 0.000 1.270 270 S HN 0.027 nan 8.310 nan 0.000 0.416 271 P HA 0.082 nan 4.420 nan 0.000 0.241 271 P C 0.048 177.383 177.300 0.058 0.000 1.191 271 P CA 0.532 63.667 63.100 0.059 0.000 0.771 271 P CB -0.121 31.607 31.700 0.047 0.000 0.929 272 N N -0.291 118.437 118.700 0.048 0.000 2.273 272 N HA 0.308 5.048 4.740 0.001 0.000 0.231 272 N C 0.898 176.430 175.510 0.036 0.000 1.134 272 N CA 0.281 53.353 53.050 0.037 0.000 0.856 272 N CB 0.488 38.988 38.487 0.022 0.000 1.068 272 N HN 0.042 nan 8.380 nan 0.000 0.510 273 G N 1.406 110.245 108.800 0.064 0.000 2.601 273 G HA2 -0.328 3.633 3.960 0.001 0.000 0.252 273 G HA3 -0.328 3.633 3.960 0.001 0.000 0.252 273 G C 0.236 175.161 174.900 0.042 0.000 1.294 273 G CA 0.057 45.209 45.100 0.087 0.000 0.912 273 G HN 0.263 nan 8.290 nan 0.000 0.574 274 K N -1.209 119.155 120.400 -0.060 0.000 2.548 274 K HA 0.297 4.617 4.320 0.001 0.000 0.209 274 K C 1.160 177.614 176.600 -0.242 0.000 1.420 274 K CA -0.235 55.965 56.287 -0.146 0.000 0.985 274 K CB 0.362 32.791 32.500 -0.119 0.000 1.249 274 K HN 0.399 nan 8.250 nan 0.000 0.557 275 L N 2.679 123.695 121.223 -0.346 0.000 2.464 275 L HA 0.146 4.486 4.340 0.001 0.000 0.264 275 L C 0.372 177.159 176.870 -0.139 0.000 1.199 275 L CA -0.361 54.344 54.840 -0.224 0.000 0.818 275 L CB 0.255 42.207 42.059 -0.179 0.000 1.102 275 L HN -0.027 nan 8.230 nan 0.000 0.473 276 R N 1.666 122.080 120.500 -0.143 0.000 2.357 276 R HA 0.146 4.486 4.340 0.001 0.000 0.296 276 R C 0.681 176.786 176.300 -0.325 0.000 1.052 276 R CA -0.603 55.339 56.100 -0.264 0.000 0.988 276 R CB 1.010 31.045 30.300 -0.442 0.000 1.025 276 R HN 0.494 nan 8.270 nan 0.000 0.469 277 L N 3.074 124.136 121.223 -0.270 0.000 2.027 277 L HA -0.119 4.221 4.340 0.001 0.000 0.206 277 L C 1.636 178.381 176.870 -0.209 0.000 1.074 277 L CA 1.736 56.469 54.840 -0.179 0.000 0.745 277 L CB -0.431 41.560 42.059 -0.112 0.000 0.898 277 L HN 0.543 nan 8.230 nan 0.000 0.433 278 L N -0.979 120.043 121.223 -0.336 0.000 2.131 278 L HA -0.170 4.171 4.340 0.001 0.000 0.210 278 L C 1.411 178.252 176.870 -0.049 0.000 1.092 278 L CA 1.857 56.597 54.840 -0.168 0.000 0.759 278 L CB -0.651 41.347 42.059 -0.102 0.000 0.903 278 L HN 0.637 nan 8.230 nan 0.000 0.435 279 Y N -5.164 115.176 120.300 0.068 0.000 2.779 279 Y HA 0.484 5.035 4.550 0.001 0.000 0.251 279 Y C 1.158 177.097 175.900 0.065 0.000 1.145 279 Y CA -0.468 57.680 58.100 0.080 0.000 1.201 279 Y CB -0.397 38.105 38.460 0.070 0.000 1.281 279 Y HN 0.032 nan 8.280 nan 0.000 0.563 280 E N -0.280 119.940 120.200 0.033 0.000 3.441 280 E HA 0.067 4.418 4.350 0.001 0.000 0.195 280 E C 1.260 177.869 176.600 0.015 0.000 1.172 280 E CA 0.703 57.135 56.400 0.054 0.000 1.457 280 E CB -0.194 29.532 29.700 0.042 0.000 1.388 280 E HN 0.326 nan 8.360 nan 0.000 0.551 281 C N 1.560 120.848 119.300 -0.021 0.000 2.462 281 C HA -0.052 4.408 4.460 0.001 0.000 0.278 281 C C 2.479 177.486 174.990 0.029 0.000 1.253 281 C CA 1.036 60.059 59.018 0.009 0.000 1.713 281 C CB -1.233 26.501 27.740 -0.011 0.000 2.049 281 C HN 0.466 nan 8.230 nan 0.000 0.477 282 N N 0.844 119.560 118.700 0.027 0.000 2.043 282 N HA -0.126 4.614 4.740 0.001 0.000 0.193 282 N C -1.014 174.539 175.510 0.073 0.000 1.037 282 N CA 1.460 54.549 53.050 0.066 0.000 0.851 282 N CB -0.712 37.833 38.487 0.096 0.000 1.027 282 N HN 0.401 nan 8.380 nan 0.000 0.422 283 P HA -0.146 nan 4.420 nan 0.000 0.215 283 P C 1.183 178.525 177.300 0.069 0.000 1.157 283 P CA 1.272 64.377 63.100 0.009 0.000 0.868 283 P CB 0.096 31.780 31.700 -0.026 0.000 0.788 284 M N -1.235 118.397 119.600 0.054 0.000 2.229 284 M HA -0.028 4.453 4.480 0.001 0.000 0.264 284 M C 2.081 178.423 176.300 0.070 0.000 1.063 284 M CA 1.563 56.893 55.300 0.049 0.000 1.114 284 M CB -2.033 30.555 32.600 -0.019 0.000 1.387 284 M HN -0.116 nan 8.290 nan 0.000 0.420 285 A N -1.188 121.680 122.820 0.080 0.000 2.015 285 A HA -0.187 4.134 4.320 0.001 0.000 0.219 285 A C 2.128 179.770 177.584 0.096 0.000 1.163 285 A CA 1.090 53.174 52.037 0.077 0.000 0.646 285 A CB -0.875 18.169 19.000 0.073 0.000 0.806 285 A HN 0.518 nan 8.150 nan 0.000 0.448 286 Y N -0.152 120.146 120.300 -0.004 0.000 2.269 286 Y HA -0.039 4.512 4.550 0.001 0.000 0.294 286 Y C 2.242 178.134 175.900 -0.014 0.000 1.120 286 Y CA 1.483 59.574 58.100 -0.014 0.000 1.159 286 Y CB -0.063 38.374 38.460 -0.040 0.000 1.024 286 Y HN 0.046 nan 8.280 nan 0.000 0.532 287 V N 0.474 120.455 119.914 0.112 0.000 2.255 287 V HA -0.388 3.733 4.120 0.001 0.000 0.247 287 V C 2.427 178.503 176.094 -0.030 0.000 1.051 287 V CA 2.142 64.463 62.300 0.035 0.000 1.018 287 V CB -0.678 31.226 31.823 0.135 0.000 0.641 287 V HN 0.437 nan 8.190 nan 0.000 0.445 288 M N -0.594 119.006 119.600 -0.000 0.000 2.080 288 M HA -0.199 4.282 4.480 0.001 0.000 0.260 288 M C 2.221 178.490 176.300 -0.052 0.000 1.068 288 M CA 1.779 57.071 55.300 -0.013 0.000 1.109 288 M CB -1.240 31.366 32.600 0.009 0.000 1.342 288 M HN 0.458 nan 8.290 nan 0.000 0.405 289 E N -0.283 119.867 120.200 -0.083 0.000 2.077 289 E HA -0.172 4.179 4.350 0.001 0.000 0.193 289 E C 1.995 178.499 176.600 -0.160 0.000 0.989 289 E CA 0.809 57.142 56.400 -0.110 0.000 0.800 289 E CB -0.006 29.625 29.700 -0.114 0.000 0.746 289 E HN 0.356 nan 8.360 nan 0.000 0.452 290 K N 0.259 120.504 120.400 -0.258 0.000 2.211 290 K HA -0.040 4.280 4.320 0.001 0.000 0.203 290 K C 1.704 178.228 176.600 -0.127 0.000 1.050 290 K CA 0.779 56.923 56.287 -0.238 0.000 0.945 290 K CB -0.060 32.239 32.500 -0.336 0.000 0.732 290 K HN 0.036 nan 8.250 nan 0.000 0.451 291 A N 0.104 122.866 122.820 -0.097 0.000 2.251 291 A HA 0.299 4.620 4.320 0.001 0.000 0.209 291 A C 1.190 178.745 177.584 -0.050 0.000 1.187 291 A CA 0.830 52.829 52.037 -0.063 0.000 0.823 291 A CB -0.176 18.794 19.000 -0.050 0.000 0.846 291 A HN 0.341 nan 8.150 nan 0.000 0.486 292 G N -1.984 106.785 108.800 -0.052 0.000 2.132 292 G HA2 0.008 3.968 3.960 0.001 0.000 0.228 292 G HA3 0.008 3.968 3.960 0.001 0.000 0.228 292 G C 0.627 175.515 174.900 -0.020 0.000 1.000 292 G CA 0.319 45.398 45.100 -0.034 0.000 0.693 292 G HN 1.294 nan 8.290 nan 0.000 0.515 293 G N -1.228 107.560 108.800 -0.021 0.000 2.671 293 G HA2 0.851 4.811 3.960 0.001 0.000 0.275 293 G HA3 0.851 4.811 3.960 0.001 0.000 0.275 293 G C -0.168 174.731 174.900 -0.002 0.000 1.368 293 G CA -0.772 44.326 45.100 -0.002 0.000 1.044 293 G HN 0.434 nan 8.290 nan 0.000 0.543 294 M N -1.022 118.585 119.600 0.010 0.000 2.667 294 M HA 0.648 5.128 4.480 0.001 0.000 0.286 294 M C -0.966 175.340 176.300 0.010 0.000 1.270 294 M CA -0.839 54.465 55.300 0.007 0.000 0.826 294 M CB 2.897 35.504 32.600 0.011 0.000 1.743 294 M HN 0.669 nan 8.290 nan 0.000 0.460 295 A N 1.140 123.963 122.820 0.005 0.000 2.497 295 A HA 0.676 4.996 4.320 0.001 0.000 0.280 295 A C -0.980 176.598 177.584 -0.010 0.000 1.065 295 A CA -0.532 51.508 52.037 0.005 0.000 0.781 295 A CB 1.535 20.550 19.000 0.026 0.000 1.289 295 A HN 0.716 nan 8.150 nan 0.000 0.415 296 T N 0.159 114.689 114.554 -0.040 0.000 2.930 296 T HA 0.595 4.946 4.350 0.001 0.000 0.290 296 T C 1.218 175.869 174.700 -0.083 0.000 1.052 296 T CA 0.478 62.542 62.100 -0.059 0.000 1.017 296 T CB 1.402 70.230 68.868 -0.068 0.000 1.137 296 T HN 1.198 nan 8.240 nan 0.000 0.511 297 T N -0.523 113.978 114.554 -0.088 0.000 3.107 297 T HA 0.419 4.770 4.350 0.001 0.000 0.249 297 T C 1.573 176.174 174.700 -0.166 0.000 1.096 297 T CA 0.907 62.954 62.100 -0.087 0.000 1.012 297 T CB -0.123 68.717 68.868 -0.048 0.000 0.977 297 T HN 1.377 nan 8.240 nan 0.000 0.527 298 G N 1.815 110.440 108.800 -0.292 0.000 2.345 298 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 298 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 298 G C 0.938 175.389 174.900 -0.747 0.000 1.058 298 G CA 0.290 44.894 45.100 -0.828 0.000 0.632 298 G HN 0.521 nan 8.290 nan 0.000 0.508 299 K N 0.875 121.098 120.400 -0.295 0.000 2.370 299 K HA 0.330 4.650 4.320 0.001 0.000 0.194 299 K C 0.729 177.298 176.600 -0.052 0.000 1.070 299 K CA 0.969 57.198 56.287 -0.096 0.000 0.998 299 K CB 0.624 33.132 32.500 0.012 0.000 0.911 299 K HN 0.724 nan 8.250 nan 0.000 0.533 300 E N -0.519 119.645 120.200 -0.060 0.000 2.429 300 E HA 0.467 4.818 4.350 0.001 0.000 0.280 300 E C -1.582 175.001 176.600 -0.028 0.000 1.068 300 E CA -1.104 55.279 56.400 -0.028 0.000 0.837 300 E CB 0.998 30.693 29.700 -0.008 0.000 1.357 300 E HN -0.057 nan 8.360 nan 0.000 0.455 301 A N 1.255 124.069 122.820 -0.010 0.000 2.477 301 A HA 0.251 4.571 4.320 0.001 0.000 0.246 301 A C 1.203 178.791 177.584 0.007 0.000 1.078 301 A CA -0.183 51.854 52.037 -0.001 0.000 0.770 301 A CB 0.454 19.461 19.000 0.011 0.000 1.011 301 A HN 0.509 nan 8.150 nan 0.000 0.494 302 V N 3.319 123.238 119.914 0.009 0.000 2.380 302 V HA -0.282 3.838 4.120 0.001 0.000 0.251 302 V C 2.284 178.400 176.094 0.037 0.000 1.063 302 V CA 2.305 64.616 62.300 0.017 0.000 1.055 302 V CB -0.889 30.948 31.823 0.023 0.000 0.657 302 V HN 0.827 nan 8.190 nan 0.000 0.455 303 L N -0.353 120.903 121.223 0.054 0.000 2.362 303 L HA -0.108 4.233 4.340 0.001 0.000 0.219 303 L C 1.815 178.727 176.870 0.070 0.000 1.134 303 L CA 1.014 55.903 54.840 0.082 0.000 0.807 303 L CB -0.495 41.625 42.059 0.103 0.000 0.927 303 L HN 0.370 nan 8.230 nan 0.000 0.447 304 D N -0.735 119.692 120.400 0.045 0.000 2.354 304 D HA 0.050 4.691 4.640 0.001 0.000 0.209 304 D C 0.726 177.042 176.300 0.026 0.000 1.015 304 D CA 0.237 54.259 54.000 0.036 0.000 0.867 304 D CB 0.452 41.269 40.800 0.027 0.000 0.933 304 D HN -0.012 nan 8.370 nan 0.000 0.520 305 V N 2.804 122.731 119.914 0.021 0.000 2.540 305 V HA -0.070 4.050 4.120 0.001 0.000 0.297 305 V C 0.738 176.836 176.094 0.006 0.000 1.024 305 V CA 0.230 62.536 62.300 0.010 0.000 1.105 305 V CB 0.870 32.696 31.823 0.004 0.000 0.938 305 V HN 0.051 nan 8.190 nan 0.000 0.482 306 I N 7.702 128.271 120.570 -0.001 0.000 2.304 306 I HA 0.332 4.503 4.170 0.001 0.000 0.291 306 I C -2.121 173.982 176.117 -0.023 0.000 1.018 306 I CA -1.848 59.445 61.300 -0.012 0.000 1.260 306 I CB 1.491 39.486 38.000 -0.009 0.000 1.390 306 I HN 0.457 nan 8.210 nan 0.000 0.475 307 P HA 0.231 nan 4.420 nan 0.000 0.275 307 P C 0.647 177.920 177.300 -0.044 0.000 1.227 307 P CA -0.170 62.902 63.100 -0.048 0.000 0.781 307 P CB 0.783 32.439 31.700 -0.072 0.000 0.906 308 T N -3.015 111.518 114.554 -0.034 0.000 2.971 308 T HA 0.185 4.536 4.350 0.001 0.000 0.252 308 T C 0.022 174.706 174.700 -0.027 0.000 1.022 308 T CA 0.076 62.160 62.100 -0.027 0.000 0.980 308 T CB -0.096 68.763 68.868 -0.014 0.000 1.044 308 T HN 0.420 nan 8.240 nan 0.000 0.501 309 D N 0.818 121.199 120.400 -0.032 0.000 2.896 309 D HA 0.324 4.964 4.640 0.001 0.000 0.241 309 D C 1.094 177.351 176.300 -0.072 0.000 1.188 309 D CA -1.048 52.934 54.000 -0.029 0.000 0.879 309 D CB 1.456 42.260 40.800 0.007 0.000 1.553 309 D HN 0.223 nan 8.370 nan 0.000 0.515 310 I N 0.668 121.155 120.570 -0.137 0.000 2.567 310 I HA -0.060 4.110 4.170 0.001 0.000 0.257 310 I C 0.582 176.538 176.117 -0.269 0.000 1.184 310 I CA 0.893 62.050 61.300 -0.238 0.000 1.451 310 I CB -0.191 37.615 38.000 -0.322 0.000 1.089 310 I HN 0.310 nan 8.210 nan 0.000 0.441 311 H N 2.090 121.184 119.070 0.039 0.000 2.549 311 H HA 0.212 4.768 4.556 0.001 0.000 0.279 311 H C 0.483 175.788 175.328 -0.038 0.000 1.018 311 H CA -0.253 55.818 56.048 0.039 0.000 1.175 311 H CB -0.161 29.648 29.762 0.078 0.000 1.485 311 H HN 0.624 nan 8.280 nan 0.000 0.543 312 Q N 1.385 121.195 119.800 0.017 0.000 2.428 312 Q HA 0.103 4.443 4.340 0.001 0.000 0.276 312 Q C -0.329 175.645 176.000 -0.042 0.000 1.059 312 Q CA 0.005 55.804 55.803 -0.005 0.000 0.923 312 Q CB 1.164 29.890 28.738 -0.020 0.000 1.283 312 Q HN 0.202 nan 8.270 nan 0.000 0.447 313 R N 0.614 121.098 120.500 -0.026 0.000 2.543 313 R HA 0.727 5.067 4.340 0.001 0.000 0.268 313 R C -0.896 175.380 176.300 -0.039 0.000 1.067 313 R CA -0.145 55.930 56.100 -0.042 0.000 1.142 313 R CB 1.371 31.658 30.300 -0.021 0.000 1.110 313 R HN 0.777 nan 8.270 nan 0.000 0.549 314 A N 1.968 124.762 122.820 -0.044 0.000 2.517 314 A HA 0.531 4.851 4.320 0.001 0.000 0.297 314 A C -2.709 174.867 177.584 -0.012 0.000 1.050 314 A CA -1.770 50.252 52.037 -0.025 0.000 0.694 314 A CB 1.665 20.646 19.000 -0.031 0.000 1.277 314 A HN 0.386 nan 8.150 nan 0.000 0.400 315 P HA 0.405 nan 4.420 nan 0.000 0.274 315 P C -0.717 176.581 177.300 -0.003 0.000 1.231 315 P CA -0.213 62.898 63.100 0.018 0.000 0.790 315 P CB 1.245 32.958 31.700 0.021 0.000 0.951 316 V N 4.001 123.914 119.914 -0.002 0.000 2.711 316 V HA 0.579 4.699 4.120 0.001 0.000 0.304 316 V C -1.517 174.520 176.094 -0.094 0.000 1.097 316 V CA -0.607 61.688 62.300 -0.008 0.000 0.906 316 V CB 1.413 33.285 31.823 0.082 0.000 1.015 316 V HN 0.251 nan 8.190 nan 0.000 0.427 317 I N 7.852 128.334 120.570 -0.147 0.000 2.512 317 I HA 0.711 4.881 4.170 0.001 0.000 0.287 317 I C -0.752 175.297 176.117 -0.114 0.000 1.069 317 I CA -0.276 60.859 61.300 -0.276 0.000 1.056 317 I CB 1.790 39.400 38.000 -0.650 0.000 1.229 317 I HN 0.684 nan 8.210 nan 0.000 0.429 318 L N 4.074 125.296 121.223 -0.001 0.000 2.403 318 L HA 1.180 5.520 4.340 0.001 0.000 0.253 318 L C 0.021 176.941 176.870 0.083 0.000 1.045 318 L CA -0.417 54.456 54.840 0.055 0.000 0.845 318 L CB 1.538 43.656 42.059 0.100 0.000 1.447 318 L HN 0.791 nan 8.230 nan 0.000 0.411 319 G N -0.744 108.095 108.800 0.066 0.000 2.260 319 G HA2 0.177 4.138 3.960 0.001 0.000 0.250 319 G HA3 0.177 4.138 3.960 0.001 0.000 0.250 319 G C -1.109 173.828 174.900 0.062 0.000 1.340 319 G CA -0.410 44.736 45.100 0.077 0.000 1.056 319 G HN 0.862 nan 8.290 nan 0.000 0.471 320 S N 2.826 118.572 115.700 0.078 0.000 2.552 320 S HA 0.318 4.788 4.470 0.001 0.000 0.289 320 S C -0.808 173.836 174.600 0.073 0.000 1.304 320 S CA 0.226 58.468 58.200 0.069 0.000 1.063 320 S CB 1.526 64.777 63.200 0.085 0.000 0.848 320 S HN 0.550 nan 8.310 nan 0.000 0.499 321 P HA -0.109 nan 4.420 nan 0.000 0.215 321 P C 0.725 178.068 177.300 0.072 0.000 1.157 321 P CA 1.065 64.195 63.100 0.051 0.000 0.863 321 P CB 0.032 31.752 31.700 0.035 0.000 0.787 322 D N -0.170 120.279 120.400 0.082 0.000 2.158 322 D HA -0.164 4.476 4.640 0.001 0.000 0.197 322 D C 1.688 178.076 176.300 0.148 0.000 0.995 322 D CA 1.127 55.190 54.000 0.105 0.000 0.846 322 D CB -0.609 40.255 40.800 0.107 0.000 0.941 322 D HN 0.223 nan 8.370 nan 0.000 0.456 323 D N -0.420 120.084 120.400 0.174 0.000 2.120 323 D HA -0.044 4.597 4.640 0.001 0.000 0.202 323 D C 2.293 178.702 176.300 0.181 0.000 0.972 323 D CA 0.392 54.542 54.000 0.250 0.000 0.837 323 D CB 0.055 41.035 40.800 0.299 0.000 0.989 323 D HN 0.077 nan 8.370 nan 0.000 0.469 324 V N 1.624 121.603 119.914 0.109 0.000 2.427 324 V HA -0.186 3.934 4.120 0.001 0.000 0.248 324 V C 2.657 178.806 176.094 0.091 0.000 1.051 324 V CA 1.000 63.336 62.300 0.060 0.000 1.048 324 V CB -0.446 31.393 31.823 0.027 0.000 0.666 324 V HN 0.162 nan 8.190 nan 0.000 0.456 325 L N -0.201 121.074 121.223 0.086 0.000 2.083 325 L HA -0.184 4.156 4.340 0.001 0.000 0.209 325 L C 2.608 179.530 176.870 0.086 0.000 1.083 325 L CA 1.807 56.693 54.840 0.075 0.000 0.752 325 L CB -0.537 41.560 42.059 0.063 0.000 0.899 325 L HN 0.405 nan 8.230 nan 0.000 0.433 326 E N 0.109 120.387 120.200 0.131 0.000 2.077 326 E HA -0.271 4.080 4.350 0.001 0.000 0.193 326 E C 2.157 178.837 176.600 0.133 0.000 0.989 326 E CA 1.210 57.711 56.400 0.169 0.000 0.800 326 E CB -0.086 29.777 29.700 0.273 0.000 0.746 326 E HN 0.359 nan 8.360 nan 0.000 0.452 327 F N 1.270 121.123 119.950 -0.162 0.000 2.126 327 F HA -0.212 4.316 4.527 0.001 0.000 0.299 327 F C 1.904 177.626 175.800 -0.130 0.000 1.096 327 F CA 1.453 59.185 58.000 -0.448 0.000 1.255 327 F CB -0.148 38.451 39.000 -0.669 0.000 0.997 327 F HN 0.002 nan 8.300 nan 0.000 0.479 328 L N 0.083 121.288 121.223 -0.030 0.000 2.093 328 L HA -0.196 4.144 4.340 0.001 0.000 0.208 328 L C 2.506 179.351 176.870 -0.042 0.000 1.085 328 L CA 1.580 56.394 54.840 -0.044 0.000 0.755 328 L CB -0.804 41.267 42.059 0.021 0.000 0.904 328 L HN 0.107 nan 8.230 nan 0.000 0.435 329 K N 0.440 120.826 120.400 -0.024 0.000 2.044 329 K HA -0.202 4.118 4.320 0.001 0.000 0.210 329 K C 1.910 178.482 176.600 -0.046 0.000 1.049 329 K CA 1.982 58.261 56.287 -0.014 0.000 0.927 329 K CB -0.103 32.407 32.500 0.015 0.000 0.713 329 K HN 0.097 nan 8.250 nan 0.000 0.443 330 V N 0.374 120.234 119.914 -0.091 0.000 2.453 330 V HA -0.199 3.921 4.120 0.001 0.000 0.247 330 V C 2.065 178.087 176.094 -0.120 0.000 1.048 330 V CA 1.681 63.932 62.300 -0.083 0.000 1.049 330 V CB -0.704 31.096 31.823 -0.037 0.000 0.672 330 V HN 0.372 nan 8.190 nan 0.000 0.457 331 Y N 1.337 121.367 120.300 -0.449 0.000 2.097 331 Y HA -0.271 4.279 4.550 0.001 0.000 0.282 331 Y C 2.640 178.458 175.900 -0.137 0.000 1.152 331 Y CA 2.297 60.166 58.100 -0.384 0.000 1.136 331 Y CB -0.071 38.094 38.460 -0.492 0.000 0.975 331 Y HN 0.280 nan 8.280 nan 0.000 0.498 332 E N -0.007 120.224 120.200 0.051 0.000 2.150 332 E HA -0.245 4.105 4.350 0.001 0.000 0.193 332 E C 2.176 178.733 176.600 -0.072 0.000 0.985 332 E CA 1.065 57.479 56.400 0.024 0.000 0.814 332 E CB -0.158 29.570 29.700 0.047 0.000 0.752 332 E HN 0.433 nan 8.360 nan 0.000 0.466 333 K N 0.390 120.728 120.400 -0.104 0.000 2.113 333 K HA -0.223 4.098 4.320 0.001 0.000 0.208 333 K C 1.384 177.796 176.600 -0.314 0.000 1.047 333 K CA 1.674 57.843 56.287 -0.197 0.000 0.928 333 K CB -0.090 32.277 32.500 -0.221 0.000 0.716 333 K HN 0.209 nan 8.250 nan 0.000 0.446 334 H N -0.837 118.122 119.070 -0.186 0.000 2.553 334 H HA 0.217 4.774 4.556 0.001 0.000 0.265 334 H C -0.090 175.102 175.328 -0.227 0.000 0.964 334 H CA -0.097 55.829 56.048 -0.203 0.000 1.156 334 H CB 0.687 30.305 29.762 -0.240 0.000 1.411 334 H HN -0.041 nan 8.280 nan 0.000 0.558 335 S N 0.701 116.310 115.700 -0.152 0.000 2.513 335 S HA 0.677 5.147 4.470 0.001 0.000 0.276 335 S C -0.157 174.403 174.600 -0.067 0.000 1.254 335 S CA 0.043 58.167 58.200 -0.126 0.000 1.053 335 S CB 0.678 63.825 63.200 -0.088 0.000 0.958 335 S HN 0.545 nan 8.310 nan 0.000 0.491 336 A N 0.000 122.792 122.820 -0.047 0.000 2.254 336 A HA 0.000 4.320 4.320 0.001 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486