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 1uus_1_A DATA FIRST_RESID 239 DATA SEQUENCE PNLSSPQPIL DTIYKLLSEQ EQTLVQMIHE QSLLLNRLPP TLDENSLAPL DATA SEQUENCE KSLSQKQITL SGQMNTEMSA LDATKKGMIL EPTDLAKLFA LKQDLQIQFK DATA SEQUENCE QLSLLHNEIQ SILNPQHSAP KPNVALVLKS QPFPVVISKG KQLGENQLVV DATA SEQUENCE LVLTGARSNF HINGPVKATM ICDSHPXXXX NPTTPLEMDS QPIYPATLTA DATA SEQUENCE HFPLKFLAGT RKCSVNLKFG VNIRDLDNVT TTVESDASNP FVVITNECQW DATA SEQUENCE EGSAGVLLKK DAFDGQLEIT WAQFINTLQR HFLIATKQDP VRPKRPLSSY DATA SEQUENCE DLKYIQTHFF GNRSIIHQQD FDKFWVWFGK SMQTLRYQRH ISTLWQEGII DATA SEQUENCE YGYMGRQEVN DALQNQDPGT FIIRFSERNP GQFGIAYIGV EMPARIKHYL DATA SEQUENCE VQPNDTAAAK KTFPDFLSEH SQFVNLLQWT KDTNGAPRFL KLHKDTALGS DATA SEQUENCE FAPKRTAPVP VGGXEPLNS 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 239 P HA 0.000 nan 4.420 nan 0.000 0.216 239 P C 0.000 177.402 177.300 0.170 0.000 1.155 239 P CA 0.000 63.320 63.100 0.366 0.000 0.800 239 P CB 0.000 31.906 31.700 0.343 0.000 0.726 240 N N 1.454 120.225 118.700 0.118 0.000 2.576 240 N HA 0.500 5.246 4.740 0.011 0.000 0.269 240 N C -0.144 175.387 175.510 0.035 0.000 1.058 240 N CA -0.619 52.461 53.050 0.050 0.000 0.860 240 N CB 0.852 nan 38.487 nan 0.000 1.249 240 N HN 0.018 nan 8.380 nan 0.000 0.525 241 L N 1.664 122.900 121.223 0.021 0.000 2.640 241 L HA 0.146 4.493 4.340 0.011 0.000 0.280 241 L C 1.698 178.569 176.870 0.001 0.000 1.229 241 L CA 0.321 55.165 54.840 0.007 0.000 0.919 241 L CB -0.305 41.758 42.059 0.007 0.000 1.168 241 L HN 0.804 nan 8.230 nan 0.000 0.496 242 S N 1.022 116.719 115.700 -0.005 0.000 2.448 242 S HA 0.624 5.100 4.470 0.011 0.000 0.271 242 S C 0.342 174.934 174.600 -0.013 0.000 1.145 242 S CA -0.157 58.038 58.200 -0.007 0.000 1.022 242 S CB 1.126 64.321 63.200 -0.008 0.000 1.202 242 S HN 0.503 nan 8.310 nan 0.000 0.479 243 S N 1.817 117.508 115.700 -0.015 0.000 2.564 243 S HA 0.376 4.853 4.470 0.011 0.000 0.141 243 S C -2.461 172.126 174.600 -0.021 0.000 1.474 243 S CA -0.976 57.214 58.200 -0.018 0.000 1.236 243 S CB 0.770 63.962 63.200 -0.013 0.000 1.481 243 S HN 0.582 nan 8.310 nan 0.000 0.397 244 P HA -0.070 nan 4.420 nan 0.000 0.252 244 P C 1.282 178.565 177.300 -0.028 0.000 1.265 244 P CA 0.068 63.150 63.100 -0.029 0.000 0.775 244 P CB -0.027 31.648 31.700 -0.042 0.000 1.128 245 Q N 0.909 120.692 119.800 -0.027 0.000 2.268 245 Q HA -0.190 4.157 4.340 0.011 0.000 0.213 245 Q C -1.087 174.901 176.000 -0.020 0.000 0.995 245 Q CA 2.194 57.980 55.803 -0.028 0.000 0.901 245 Q CB -1.356 27.367 28.738 -0.026 0.000 0.921 245 Q HN 0.269 nan 8.270 nan 0.000 0.421 246 P HA -0.066 nan 4.420 nan 0.000 0.212 246 P C 1.302 178.601 177.300 -0.002 0.000 1.179 246 P CA 1.438 64.534 63.100 -0.006 0.000 0.898 246 P CB -0.222 31.474 31.700 -0.005 0.000 0.775 247 I N -1.150 119.416 120.570 -0.006 0.000 2.227 247 I HA -0.290 3.886 4.170 0.011 0.000 0.250 247 I C 2.105 178.224 176.117 0.004 0.000 1.087 247 I CA 1.731 63.028 61.300 -0.005 0.000 1.352 247 I CB -1.102 36.888 38.000 -0.016 0.000 1.043 247 I HN -0.080 nan 8.210 nan 0.000 0.425 248 L N -0.230 120.992 121.223 -0.001 0.000 2.209 248 L HA -0.043 4.304 4.340 0.011 0.000 0.207 248 L C 1.932 178.831 176.870 0.048 0.000 1.094 248 L CA 0.758 55.607 54.840 0.014 0.000 0.790 248 L CB -0.536 41.514 42.059 -0.014 0.000 0.932 248 L HN 0.205 nan 8.230 nan 0.000 0.447 249 D N -0.471 119.945 120.400 0.027 0.000 2.277 249 D HA -0.083 4.564 4.640 0.011 0.000 0.208 249 D C 2.055 178.410 176.300 0.091 0.000 0.962 249 D CA 1.060 55.088 54.000 0.047 0.000 0.865 249 D CB 0.233 41.033 40.800 0.000 0.000 0.939 249 D HN 0.228 nan 8.370 nan 0.000 0.510 250 T N 1.250 115.839 114.554 0.059 0.000 2.701 250 T HA -0.027 4.329 4.350 0.011 0.000 0.263 250 T C 2.222 176.959 174.700 0.062 0.000 1.040 250 T CA 0.503 62.633 62.100 0.050 0.000 1.147 250 T CB -0.048 68.836 68.868 0.027 0.000 0.865 250 T HN 0.143 nan 8.240 nan 0.000 0.426 251 I N -0.056 120.551 120.570 0.062 0.000 2.493 251 I HA -0.137 4.039 4.170 0.011 0.000 0.254 251 I C 2.218 178.381 176.117 0.077 0.000 1.160 251 I CA 1.189 62.521 61.300 0.053 0.000 1.445 251 I CB -0.344 37.680 38.000 0.040 0.000 1.086 251 I HN 0.232 nan 8.210 nan 0.000 0.433 252 Y N 1.996 122.293 120.300 -0.004 0.000 2.200 252 Y HA -0.227 4.329 4.550 0.011 0.000 0.290 252 Y C 2.520 178.421 175.900 0.002 0.000 1.137 252 Y CA 1.675 59.775 58.100 -0.001 0.000 1.163 252 Y CB -0.069 38.390 38.460 -0.002 0.000 0.988 252 Y HN -0.050 nan 8.280 nan 0.000 0.518 253 K N -0.130 120.344 120.400 0.122 0.000 2.057 253 K HA -0.154 4.173 4.320 0.011 0.000 0.206 253 K C 2.030 178.611 176.600 -0.031 0.000 1.050 253 K CA 1.561 57.872 56.287 0.040 0.000 0.935 253 K CB -0.306 32.238 32.500 0.073 0.000 0.715 253 K HN 0.352 nan 8.250 nan 0.000 0.439 254 L N 1.005 122.220 121.223 -0.015 0.000 1.989 254 L HA -0.242 4.104 4.340 0.011 0.000 0.211 254 L C 2.429 179.266 176.870 -0.055 0.000 1.071 254 L CA 1.248 56.075 54.840 -0.023 0.000 0.749 254 L CB -0.657 41.399 42.059 -0.005 0.000 0.890 254 L HN 0.216 nan 8.230 nan 0.000 0.431 255 L N -0.057 121.113 121.223 -0.088 0.000 1.990 255 L HA -0.265 4.082 4.340 0.011 0.000 0.213 255 L C 2.968 179.752 176.870 -0.143 0.000 1.072 255 L CA 2.073 56.844 54.840 -0.115 0.000 0.755 255 L CB -0.929 41.034 42.059 -0.159 0.000 0.889 255 L HN 0.481 nan 8.230 nan 0.000 0.432 256 S N -0.695 114.872 115.700 -0.221 0.000 2.383 256 S HA -0.245 4.231 4.470 0.011 0.000 0.229 256 S C 1.697 176.242 174.600 -0.091 0.000 1.030 256 S CA 1.512 59.603 58.200 -0.181 0.000 1.002 256 S CB -0.415 62.658 63.200 -0.211 0.000 0.829 256 S HN 0.479 nan 8.310 nan 0.000 0.467 257 E N 1.333 121.493 120.200 -0.068 0.000 2.047 257 E HA -0.126 4.230 4.350 0.011 0.000 0.191 257 E C 2.578 179.159 176.600 -0.030 0.000 0.987 257 E CA 1.340 57.719 56.400 -0.036 0.000 0.799 257 E CB -0.211 29.476 29.700 -0.023 0.000 0.752 257 E HN 0.689 nan 8.360 nan 0.000 0.449 258 Q N 0.555 120.335 119.800 -0.033 0.000 2.124 258 Q HA -0.217 4.129 4.340 0.011 0.000 0.202 258 Q C 2.094 178.079 176.000 -0.024 0.000 0.977 258 Q CA 1.148 56.938 55.803 -0.022 0.000 0.850 258 Q CB -0.105 28.623 28.738 -0.017 0.000 0.901 258 Q HN 0.299 nan 8.270 nan 0.000 0.429 259 E N 1.182 121.360 120.200 -0.037 0.000 2.070 259 E HA -0.301 4.055 4.350 0.011 0.000 0.197 259 E C 2.079 178.665 176.600 -0.023 0.000 1.004 259 E CA 1.511 57.890 56.400 -0.035 0.000 0.805 259 E CB 0.036 29.703 29.700 -0.054 0.000 0.744 259 E HN 0.324 nan 8.360 nan 0.000 0.451 260 Q N -0.668 119.118 119.800 -0.023 0.000 2.230 260 Q HA -0.098 4.248 4.340 0.011 0.000 0.202 260 Q C 1.896 177.893 176.000 -0.006 0.000 0.963 260 Q CA 1.558 57.353 55.803 -0.014 0.000 0.866 260 Q CB 0.161 28.890 28.738 -0.015 0.000 0.931 260 Q HN 0.225 nan 8.270 nan 0.000 0.452 261 T N 1.139 115.689 114.554 -0.007 0.000 2.708 261 T HA -0.121 4.235 4.350 0.011 0.000 0.266 261 T C 1.685 176.387 174.700 0.003 0.000 1.037 261 T CA 1.083 63.182 62.100 -0.001 0.000 1.146 261 T CB -0.149 68.716 68.868 -0.006 0.000 0.865 261 T HN 0.260 nan 8.240 nan 0.000 0.435 262 L N 0.622 121.843 121.223 -0.002 0.000 2.131 262 L HA -0.071 4.276 4.340 0.011 0.000 0.210 262 L C 2.598 179.475 176.870 0.012 0.000 1.092 262 L CA 0.698 55.539 54.840 0.001 0.000 0.759 262 L CB -0.510 41.546 42.059 -0.005 0.000 0.903 262 L HN 0.153 nan 8.230 nan 0.000 0.435 263 V N -0.433 119.486 119.914 0.009 0.000 2.307 263 V HA -0.290 3.836 4.120 0.011 0.000 0.245 263 V C 2.317 178.433 176.094 0.036 0.000 1.045 263 V CA 1.711 64.019 62.300 0.013 0.000 1.024 263 V CB -0.392 31.430 31.823 -0.002 0.000 0.651 263 V HN 0.524 nan 8.190 nan 0.000 0.449 264 Q N -1.209 118.614 119.800 0.038 0.000 2.378 264 Q HA -0.058 4.289 4.340 0.011 0.000 0.205 264 Q C 2.063 178.116 176.000 0.087 0.000 0.954 264 Q CA 1.084 56.932 55.803 0.074 0.000 0.901 264 Q CB -0.046 28.724 28.738 0.053 0.000 0.981 264 Q HN 0.622 nan 8.270 nan 0.000 0.483 265 M N 0.179 119.810 119.600 0.052 0.000 2.287 265 M HA -0.033 4.453 4.480 0.011 0.000 0.266 265 M C 1.769 178.093 176.300 0.039 0.000 1.079 265 M CA 1.058 56.379 55.300 0.035 0.000 1.146 265 M CB 0.278 32.887 32.600 0.016 0.000 1.374 265 M HN 0.155 nan 8.290 nan 0.000 0.435 266 I N -0.295 120.306 120.570 0.051 0.000 2.361 266 I HA -0.310 3.867 4.170 0.011 0.000 0.251 266 I C 2.356 178.522 176.117 0.082 0.000 1.133 266 I CA 1.271 62.602 61.300 0.051 0.000 1.413 266 I CB -0.640 37.388 38.000 0.047 0.000 1.073 266 I HN 0.439 nan 8.210 nan 0.000 0.424 267 H N 0.910 119.978 119.070 -0.004 0.000 2.294 267 H HA -0.116 4.446 4.556 0.011 0.000 0.306 267 H C 2.146 177.471 175.328 -0.005 0.000 1.065 267 H CA 1.811 57.856 56.048 -0.005 0.000 1.343 267 H CB -0.039 29.720 29.762 -0.004 0.000 1.396 267 H HN 0.201 nan 8.280 nan 0.000 0.506 268 E N -0.172 119.976 120.200 -0.087 0.000 2.130 268 E HA -0.294 4.062 4.350 0.011 0.000 0.196 268 E C 2.250 178.780 176.600 -0.117 0.000 0.998 268 E CA 1.466 57.777 56.400 -0.149 0.000 0.806 268 E CB 0.005 29.682 29.700 -0.038 0.000 0.738 268 E HN 0.649 nan 8.360 nan 0.000 0.459 269 Q N 0.101 119.865 119.800 -0.060 0.000 1.990 269 Q HA -0.170 4.176 4.340 0.011 0.000 0.200 269 Q C 2.285 178.250 176.000 -0.059 0.000 0.980 269 Q CA 2.150 57.926 55.803 -0.044 0.000 0.832 269 Q CB -0.199 28.529 28.738 -0.016 0.000 0.897 269 Q HN 0.291 nan 8.270 nan 0.000 0.427 270 S N 0.228 115.897 115.700 -0.051 0.000 2.392 270 S HA -0.227 4.249 4.470 0.011 0.000 0.232 270 S C 1.921 176.476 174.600 -0.076 0.000 1.041 270 S CA 1.399 59.571 58.200 -0.046 0.000 1.026 270 S CB -0.591 62.599 63.200 -0.016 0.000 0.845 270 S HN 0.398 nan 8.310 nan 0.000 0.465 271 L N 0.667 121.804 121.223 -0.143 0.000 1.994 271 L HA 0.073 4.420 4.340 0.011 0.000 0.208 271 L C 2.436 179.248 176.870 -0.096 0.000 1.071 271 L CA 1.525 56.272 54.840 -0.156 0.000 0.745 271 L CB -0.935 40.958 42.059 -0.278 0.000 0.892 271 L HN 0.298 nan 8.230 nan 0.000 0.431 272 L N -1.434 119.737 121.223 -0.087 0.000 2.079 272 L HA -0.235 4.111 4.340 0.011 0.000 0.210 272 L C 2.263 179.107 176.870 -0.044 0.000 1.081 272 L CA 1.278 56.083 54.840 -0.058 0.000 0.752 272 L CB -0.894 41.136 42.059 -0.048 0.000 0.896 272 L HN 0.189 nan 8.230 nan 0.000 0.433 273 L N -0.605 120.592 121.223 -0.044 0.000 2.141 273 L HA -0.144 4.202 4.340 0.011 0.000 0.209 273 L C 2.054 178.906 176.870 -0.031 0.000 1.094 273 L CA 1.432 56.251 54.840 -0.034 0.000 0.763 273 L CB -0.996 41.044 42.059 -0.032 0.000 0.908 273 L HN 0.374 nan 8.230 nan 0.000 0.437 274 N N -0.357 118.323 118.700 -0.035 0.000 2.463 274 N HA -0.003 4.744 4.740 0.011 0.000 0.181 274 N C 1.034 176.529 175.510 -0.026 0.000 1.078 274 N CA 0.359 53.392 53.050 -0.028 0.000 0.902 274 N CB 0.119 38.589 38.487 -0.028 0.000 0.970 274 N HN 0.369 nan 8.380 nan 0.000 0.451 275 R N 0.301 120.783 120.500 -0.030 0.000 2.515 275 R HA 0.310 4.657 4.340 0.011 0.000 0.294 275 R C -0.161 176.126 176.300 -0.022 0.000 1.021 275 R CA -0.118 55.966 56.100 -0.026 0.000 1.081 275 R CB 0.483 30.764 30.300 -0.031 0.000 1.263 275 R HN 0.008 nan 8.270 nan 0.000 0.557 276 L N 3.762 124.972 121.223 -0.021 0.000 2.265 276 L HA 0.326 4.672 4.340 0.011 0.000 0.288 276 L C -1.812 175.049 176.870 -0.015 0.000 1.058 276 L CA -1.991 52.838 54.840 -0.019 0.000 0.809 276 L CB 1.172 43.219 42.059 -0.020 0.000 1.179 276 L HN -0.150 nan 8.230 nan 0.000 0.429 277 P HA 0.151 nan 4.420 nan 0.000 0.267 277 P C -2.550 174.744 177.300 -0.010 0.000 1.209 277 P CA -1.226 61.868 63.100 -0.011 0.000 0.763 277 P CB 0.019 31.713 31.700 -0.010 0.000 0.816 278 P HA -0.049 nan 4.420 nan 0.000 0.256 278 P C 0.006 177.301 177.300 -0.008 0.000 1.173 278 P CA 1.480 64.575 63.100 -0.008 0.000 0.768 278 P CB -0.437 31.259 31.700 -0.007 0.000 0.758 279 T N 0.745 115.294 114.554 -0.008 0.000 2.422 279 T HA -0.138 4.218 4.350 0.011 0.000 0.524 279 T C -0.178 174.517 174.700 -0.008 0.000 0.835 279 T CA -0.754 61.342 62.100 -0.008 0.000 2.787 279 T CB -1.914 66.951 68.868 -0.006 0.000 1.749 279 T HN 0.094 nan 8.240 nan 0.000 0.524 280 L N 3.150 124.367 121.223 -0.010 0.000 2.525 280 L HA 0.254 4.600 4.340 0.011 0.000 0.278 280 L C 1.510 178.374 176.870 -0.009 0.000 1.218 280 L CA 0.456 55.290 54.840 -0.010 0.000 0.878 280 L CB 0.012 42.063 42.059 -0.012 0.000 1.127 280 L HN 0.754 nan 8.230 nan 0.000 0.492 281 D N 1.388 121.783 120.400 -0.008 0.000 2.432 281 D HA 0.051 4.698 4.640 0.011 0.000 0.270 281 D C 1.186 177.482 176.300 -0.007 0.000 1.256 281 D CA 0.198 54.194 54.000 -0.007 0.000 1.022 281 D CB 0.660 41.456 40.800 -0.006 0.000 0.916 281 D HN 0.593 nan 8.370 nan 0.000 0.253 282 E N -0.440 119.756 120.200 -0.007 0.000 3.863 282 E HA -0.008 4.348 4.350 0.011 0.000 0.197 282 E C 1.061 177.657 176.600 -0.006 0.000 1.299 282 E CA -0.028 56.368 56.400 -0.006 0.000 1.522 282 E CB -0.881 28.816 29.700 -0.005 0.000 1.732 282 E HN -0.003 nan 8.360 nan 0.000 0.560 283 N N 1.054 119.751 118.700 -0.006 0.000 2.651 283 N HA -0.096 4.650 4.740 0.011 0.000 0.193 283 N C 1.219 176.725 175.510 -0.007 0.000 1.149 283 N CA 1.326 54.373 53.050 -0.006 0.000 0.933 283 N CB -0.124 38.359 38.487 -0.005 0.000 0.974 283 N HN 0.220 nan 8.380 nan 0.000 0.448 284 S N -0.961 114.734 115.700 -0.008 0.000 2.414 284 S HA 0.036 4.512 4.470 0.011 0.000 0.227 284 S C 1.695 176.288 174.600 -0.012 0.000 1.022 284 S CA 0.322 58.516 58.200 -0.010 0.000 0.958 284 S CB -0.169 63.025 63.200 -0.011 0.000 0.797 284 S HN 0.316 nan 8.310 nan 0.000 0.493 285 L N 0.801 122.017 121.223 -0.011 0.000 2.640 285 L HA 0.409 4.755 4.340 0.011 0.000 0.230 285 L C 2.649 179.513 176.870 -0.010 0.000 1.123 285 L CA 0.425 55.258 54.840 -0.012 0.000 0.900 285 L CB -0.494 41.558 42.059 -0.012 0.000 1.146 285 L HN 0.387 nan 8.230 nan 0.000 0.484 286 A N 1.990 124.805 122.820 -0.008 0.000 1.883 286 A HA -0.123 4.204 4.320 0.011 0.000 0.217 286 A C 0.100 177.681 177.584 -0.006 0.000 1.186 286 A CA 1.717 53.751 52.037 -0.006 0.000 0.624 286 A CB -1.640 17.357 19.000 -0.005 0.000 0.822 286 A HN 0.290 nan 8.150 nan 0.000 0.444 287 P HA -0.109 nan 4.420 nan 0.000 0.218 287 P C 1.554 178.848 177.300 -0.010 0.000 1.149 287 P CA 0.868 63.962 63.100 -0.011 0.000 0.817 287 P CB -0.135 31.556 31.700 -0.016 0.000 0.785 288 L N -0.379 120.837 121.223 -0.012 0.000 2.131 288 L HA -0.043 4.303 4.340 0.011 0.000 0.206 288 L C 2.612 179.479 176.870 -0.004 0.000 1.087 288 L CA 1.439 56.272 54.840 -0.012 0.000 0.767 288 L CB -0.632 41.415 42.059 -0.019 0.000 0.917 288 L HN -0.031 nan 8.230 nan 0.000 0.441 289 K N 0.023 120.421 120.400 -0.002 0.000 2.148 289 K HA -0.120 4.206 4.320 0.011 0.000 0.204 289 K C 2.301 178.909 176.600 0.014 0.000 1.050 289 K CA 1.563 57.854 56.287 0.006 0.000 0.942 289 K CB -0.098 32.404 32.500 0.003 0.000 0.724 289 K HN 0.340 nan 8.250 nan 0.000 0.446 290 S N 1.294 116.999 115.700 0.008 0.000 2.387 290 S HA -0.098 4.379 4.470 0.011 0.000 0.226 290 S C 2.014 176.622 174.600 0.013 0.000 1.026 290 S CA 0.555 58.760 58.200 0.009 0.000 0.972 290 S CB -0.396 62.805 63.200 0.003 0.000 0.814 290 S HN 0.231 nan 8.310 nan 0.000 0.477 291 L N 1.181 122.412 121.223 0.014 0.000 2.005 291 L HA -0.071 4.276 4.340 0.011 0.000 0.207 291 L C 3.005 179.902 176.870 0.046 0.000 1.072 291 L CA 1.614 56.465 54.840 0.020 0.000 0.744 291 L CB -0.769 41.298 42.059 0.013 0.000 0.895 291 L HN 0.500 nan 8.230 nan 0.000 0.433 292 S N -0.647 115.092 115.700 0.065 0.000 2.380 292 S HA -0.355 4.122 4.470 0.011 0.000 0.229 292 S C 1.912 176.582 174.600 0.117 0.000 1.043 292 S CA 2.123 60.409 58.200 0.145 0.000 1.038 292 S CB -0.239 63.025 63.200 0.105 0.000 0.872 292 S HN 0.510 nan 8.310 nan 0.000 0.456 293 Q N 1.041 120.876 119.800 0.059 0.000 2.030 293 Q HA -0.089 4.257 4.340 0.011 0.000 0.204 293 Q C 2.013 178.016 176.000 0.006 0.000 0.986 293 Q CA 2.031 57.852 55.803 0.030 0.000 0.843 293 Q CB -0.368 28.381 28.738 0.019 0.000 0.904 293 Q HN 0.618 nan 8.270 nan 0.000 0.420 294 K N -0.292 120.112 120.400 0.006 0.000 2.097 294 K HA -0.168 4.158 4.320 0.011 0.000 0.206 294 K C 2.313 178.896 176.600 -0.028 0.000 1.049 294 K CA 1.570 57.853 56.287 -0.007 0.000 0.933 294 K CB -0.112 32.387 32.500 -0.001 0.000 0.717 294 K HN 0.379 nan 8.250 nan 0.000 0.442 295 Q N 0.668 120.452 119.800 -0.028 0.000 2.050 295 Q HA -0.139 4.207 4.340 0.011 0.000 0.202 295 Q C 2.227 178.114 176.000 -0.189 0.000 0.980 295 Q CA 1.359 57.110 55.803 -0.087 0.000 0.840 295 Q CB -0.239 28.483 28.738 -0.028 0.000 0.898 295 Q HN 0.349 nan 8.270 nan 0.000 0.424 296 I N 0.555 121.001 120.570 -0.207 0.000 2.208 296 I HA -0.278 3.898 4.170 0.011 0.000 0.245 296 I C 2.232 178.286 176.117 -0.104 0.000 1.097 296 I CA 1.250 62.423 61.300 -0.212 0.000 1.363 296 I CB -0.475 37.453 38.000 -0.120 0.000 1.051 296 I HN 0.237 nan 8.210 nan 0.000 0.413 297 T N 1.239 115.757 114.554 -0.061 0.000 2.708 297 T HA -0.174 4.182 4.350 0.011 0.000 0.266 297 T C 1.851 176.534 174.700 -0.028 0.000 1.037 297 T CA 1.310 63.391 62.100 -0.032 0.000 1.146 297 T CB -0.329 68.528 68.868 -0.018 0.000 0.865 297 T HN 0.172 nan 8.240 nan 0.000 0.435 298 L N 1.445 122.643 121.223 -0.041 0.000 2.046 298 L HA -0.009 4.337 4.340 0.011 0.000 0.208 298 L C 2.605 179.463 176.870 -0.021 0.000 1.077 298 L CA 2.064 56.886 54.840 -0.030 0.000 0.747 298 L CB -1.267 40.768 42.059 -0.040 0.000 0.896 298 L HN 0.249 nan 8.230 nan 0.000 0.432 299 S N -0.476 115.184 115.700 -0.066 0.000 2.374 299 S HA -0.168 4.308 4.470 0.011 0.000 0.227 299 S C 2.144 176.804 174.600 0.100 0.000 1.037 299 S CA 1.484 59.661 58.200 -0.039 0.000 1.024 299 S CB -1.069 62.031 63.200 -0.168 0.000 0.861 299 S HN 0.636 nan 8.310 nan 0.000 0.456 300 G N 0.370 109.195 108.800 0.042 0.000 2.440 300 G HA2 -0.210 3.756 3.960 0.011 0.000 0.218 300 G HA3 -0.210 3.756 3.960 0.011 0.000 0.218 300 G C 1.493 176.426 174.900 0.054 0.000 1.154 300 G CA 0.894 46.026 45.100 0.054 0.000 0.767 300 G HN 0.637 nan 8.290 nan 0.000 0.552 301 Q N -0.503 119.321 119.800 0.040 0.000 2.061 301 Q HA -0.082 4.264 4.340 0.011 0.000 0.204 301 Q C 2.728 178.759 176.000 0.051 0.000 0.984 301 Q CA 1.517 57.340 55.803 0.033 0.000 0.846 301 Q CB -0.259 28.493 28.738 0.022 0.000 0.902 301 Q HN 0.478 nan 8.270 nan 0.000 0.421 302 M N 0.393 120.048 119.600 0.092 0.000 2.144 302 M HA -0.224 4.263 4.480 0.011 0.000 0.260 302 M C 1.715 178.059 176.300 0.074 0.000 1.067 302 M CA 1.141 56.521 55.300 0.132 0.000 1.095 302 M CB -0.367 32.412 32.600 0.299 0.000 1.365 302 M HN 0.233 nan 8.290 nan 0.000 0.406 303 N N -0.261 118.485 118.700 0.078 0.000 2.106 303 N HA -0.103 4.643 4.740 0.011 0.000 0.188 303 N C 1.667 177.161 175.510 -0.025 0.000 1.029 303 N CA 1.830 54.868 53.050 -0.020 0.000 0.848 303 N CB -0.532 37.965 38.487 0.017 0.000 1.007 303 N HN 0.349 nan 8.380 nan 0.000 0.423 304 T N 1.505 116.060 114.554 0.001 0.000 2.759 304 T HA -0.111 4.246 4.350 0.011 0.000 0.269 304 T C 1.757 176.451 174.700 -0.010 0.000 1.042 304 T CA 1.158 63.255 62.100 -0.005 0.000 1.140 304 T CB -0.134 68.736 68.868 0.004 0.000 0.864 304 T HN 0.346 nan 8.240 nan 0.000 0.455 305 E N 0.324 120.521 120.200 -0.004 0.000 2.031 305 E HA -0.126 4.230 4.350 0.011 0.000 0.193 305 E C 2.142 178.729 176.600 -0.022 0.000 0.994 305 E CA 1.179 57.575 56.400 -0.006 0.000 0.800 305 E CB -0.209 29.494 29.700 0.006 0.000 0.752 305 E HN 0.239 nan 8.360 nan 0.000 0.447 306 M N 0.854 120.429 119.600 -0.041 0.000 2.073 306 M HA -0.226 4.260 4.480 0.011 0.000 0.258 306 M C 2.326 178.592 176.300 -0.057 0.000 1.070 306 M CA 2.176 57.438 55.300 -0.065 0.000 1.103 306 M CB -0.499 32.026 32.600 -0.125 0.000 1.321 306 M HN 0.126 nan 8.290 nan 0.000 0.405 307 S N 0.082 115.749 115.700 -0.054 0.000 2.365 307 S HA -0.168 4.308 4.470 0.011 0.000 0.225 307 S C 2.149 176.729 174.600 -0.034 0.000 1.039 307 S CA 1.694 59.868 58.200 -0.043 0.000 1.033 307 S CB -1.323 61.856 63.200 -0.035 0.000 0.887 307 S HN 0.594 nan 8.310 nan 0.000 0.447 308 A N 2.129 124.932 122.820 -0.028 0.000 1.883 308 A HA 0.053 4.379 4.320 0.011 0.000 0.217 308 A C 2.437 180.002 177.584 -0.032 0.000 1.186 308 A CA 1.683 53.706 52.037 -0.025 0.000 0.624 308 A CB -1.023 17.967 19.000 -0.017 0.000 0.822 308 A HN 0.573 nan 8.150 nan 0.000 0.444 309 L N -0.547 120.655 121.223 -0.034 0.000 2.017 309 L HA -0.213 4.134 4.340 0.011 0.000 0.208 309 L C 2.197 179.036 176.870 -0.052 0.000 1.073 309 L CA 1.658 56.472 54.840 -0.043 0.000 0.745 309 L CB -0.709 41.327 42.059 -0.037 0.000 0.894 309 L HN 0.378 nan 8.230 nan 0.000 0.432 310 D N 0.008 120.380 120.400 -0.046 0.000 2.178 310 D HA -0.160 4.486 4.640 0.011 0.000 0.201 310 D C 2.126 178.399 176.300 -0.044 0.000 0.980 310 D CA 1.484 55.457 54.000 -0.045 0.000 0.842 310 D CB 0.121 40.896 40.800 -0.041 0.000 0.948 310 D HN 0.358 nan 8.370 nan 0.000 0.472 311 A N 0.369 123.165 122.820 -0.040 0.000 1.968 311 A HA -0.086 4.240 4.320 0.011 0.000 0.217 311 A C 2.333 179.892 177.584 -0.041 0.000 1.169 311 A CA 1.449 53.465 52.037 -0.034 0.000 0.638 311 A CB -0.508 18.476 19.000 -0.027 0.000 0.812 311 A HN 0.160 nan 8.150 nan 0.000 0.446 312 T N -0.368 114.156 114.554 -0.050 0.000 2.812 312 T HA -0.092 4.265 4.350 0.011 0.000 0.264 312 T C 1.970 176.620 174.700 -0.083 0.000 1.042 312 T CA 1.468 63.532 62.100 -0.061 0.000 1.140 312 T CB -0.105 68.724 68.868 -0.066 0.000 0.870 312 T HN 0.549 nan 8.240 nan 0.000 0.445 313 K N 1.272 121.612 120.400 -0.099 0.000 2.057 313 K HA -0.065 4.261 4.320 0.011 0.000 0.206 313 K C 2.352 178.892 176.600 -0.100 0.000 1.050 313 K CA 1.198 57.410 56.287 -0.126 0.000 0.935 313 K CB -0.081 32.342 32.500 -0.128 0.000 0.715 313 K HN 0.202 nan 8.250 nan 0.000 0.439 314 K N -0.765 119.591 120.400 -0.073 0.000 2.288 314 K HA -0.054 4.272 4.320 0.011 0.000 0.201 314 K C 1.457 178.032 176.600 -0.041 0.000 1.048 314 K CA 1.354 57.607 56.287 -0.057 0.000 0.956 314 K CB 0.116 32.591 32.500 -0.041 0.000 0.746 314 K HN 0.270 nan 8.250 nan 0.000 0.461 315 G N -0.041 108.736 108.800 -0.039 0.000 3.079 315 G HA2 0.234 4.200 3.960 0.011 0.000 0.233 315 G HA3 0.234 4.200 3.960 0.011 0.000 0.233 315 G C 0.088 174.978 174.900 -0.017 0.000 1.062 315 G CA -0.389 44.700 45.100 -0.019 0.000 0.809 315 G HN 0.073 nan 8.290 nan 0.000 0.535 316 M N 0.794 120.370 119.600 -0.040 0.000 2.530 316 M HA 0.484 4.970 4.480 0.011 0.000 0.307 316 M C -1.128 175.134 176.300 -0.062 0.000 1.161 316 M CA -0.656 54.622 55.300 -0.037 0.000 0.903 316 M CB 3.111 35.687 32.600 -0.041 0.000 1.711 316 M HN -0.204 nan 8.290 nan 0.000 0.451 317 I N 3.903 124.446 120.570 -0.045 0.000 2.301 317 I HA 0.266 4.443 4.170 0.011 0.000 0.292 317 I C -0.765 175.314 176.117 -0.064 0.000 1.046 317 I CA -0.354 60.903 61.300 -0.072 0.000 1.282 317 I CB 0.370 38.349 38.000 -0.034 0.000 1.409 317 I HN 0.467 nan 8.210 nan 0.000 0.484 318 L N 6.701 127.870 121.223 -0.090 0.000 2.334 318 L HA 0.389 4.735 4.340 0.011 0.000 0.277 318 L C 0.413 177.252 176.870 -0.052 0.000 1.075 318 L CA -0.692 54.100 54.840 -0.079 0.000 0.804 318 L CB 0.706 42.690 42.059 -0.124 0.000 1.174 318 L HN 0.533 nan 8.230 nan 0.000 0.438 319 E N 2.614 122.795 120.200 -0.032 0.000 2.374 319 E HA 0.091 4.448 4.350 0.011 0.000 0.260 319 E C -1.699 174.904 176.600 0.004 0.000 1.101 319 E CA -1.593 54.804 56.400 -0.004 0.000 0.907 319 E CB 0.517 30.219 29.700 0.002 0.000 1.014 319 E HN 0.364 nan 8.360 nan 0.000 0.427 320 P HA -0.279 nan 4.420 nan 0.000 0.219 320 P C 1.134 178.461 177.300 0.046 0.000 1.158 320 P CA 1.795 64.933 63.100 0.064 0.000 0.895 320 P CB 0.086 31.839 31.700 0.090 0.000 0.792 321 T N -0.960 113.609 114.554 0.024 0.000 2.668 321 T HA -0.136 4.220 4.350 0.011 0.000 0.262 321 T C 1.349 176.039 174.700 -0.017 0.000 1.045 321 T CA 1.673 63.777 62.100 0.008 0.000 1.152 321 T CB -1.131 67.734 68.868 -0.005 0.000 0.864 321 T HN 0.163 nan 8.240 nan 0.000 0.419 322 D N 1.031 121.409 120.400 -0.037 0.000 2.149 322 D HA -0.075 4.572 4.640 0.011 0.000 0.198 322 D C 2.052 178.284 176.300 -0.113 0.000 0.990 322 D CA 0.620 54.580 54.000 -0.067 0.000 0.839 322 D CB -0.382 40.378 40.800 -0.066 0.000 0.948 322 D HN 0.151 nan 8.370 nan 0.000 0.460 323 L N 1.220 122.376 121.223 -0.112 0.000 1.994 323 L HA -0.092 4.254 4.340 0.011 0.000 0.208 323 L C 2.250 178.998 176.870 -0.202 0.000 1.071 323 L CA 1.914 56.624 54.840 -0.217 0.000 0.745 323 L CB -1.011 41.004 42.059 -0.072 0.000 0.892 323 L HN -0.021 nan 8.230 nan 0.000 0.431 324 A N -0.761 122.086 122.820 0.044 0.000 1.940 324 A HA -0.279 4.048 4.320 0.011 0.000 0.219 324 A C 2.468 180.117 177.584 0.109 0.000 1.176 324 A CA 2.065 54.211 52.037 0.182 0.000 0.631 324 A CB -0.638 18.442 19.000 0.133 0.000 0.814 324 A HN 0.525 nan 8.150 nan 0.000 0.446 325 K N -0.707 119.701 120.400 0.013 0.000 2.025 325 K HA -0.130 4.196 4.320 0.011 0.000 0.207 325 K C 1.950 178.549 176.600 -0.002 0.000 1.049 325 K CA 1.451 57.746 56.287 0.015 0.000 0.933 325 K CB -0.313 32.173 32.500 -0.023 0.000 0.714 325 K HN 0.338 nan 8.250 nan 0.000 0.438 326 L N 1.016 122.167 121.223 -0.120 0.000 2.013 326 L HA -0.165 4.181 4.340 0.011 0.000 0.212 326 L C 1.888 178.700 176.870 -0.097 0.000 1.073 326 L CA 1.811 56.546 54.840 -0.174 0.000 0.753 326 L CB -0.667 41.177 42.059 -0.358 0.000 0.890 326 L HN 0.220 nan 8.230 nan 0.000 0.432 327 F N -0.467 119.488 119.950 0.008 0.000 2.202 327 F HA -0.237 4.296 4.527 0.010 0.000 0.301 327 F C 2.423 178.231 175.800 0.013 0.000 1.082 327 F CA 0.822 58.826 58.000 0.007 0.000 1.313 327 F CB -0.630 38.374 39.000 0.007 0.000 1.024 327 F HN 0.278 nan 8.300 nan 0.000 0.495 328 A N 0.259 123.201 122.820 0.203 0.000 1.874 328 A HA -0.048 4.279 4.320 0.011 0.000 0.214 328 A C 2.148 179.793 177.584 0.102 0.000 1.189 328 A CA 0.883 53.001 52.037 0.134 0.000 0.615 328 A CB -0.919 18.157 19.000 0.126 0.000 0.830 328 A HN 0.333 nan 8.150 nan 0.000 0.443 329 L N -0.475 120.806 121.223 0.096 0.000 2.042 329 L HA -0.224 4.123 4.340 0.011 0.000 0.210 329 L C 2.660 179.559 176.870 0.048 0.000 1.076 329 L CA 2.021 56.904 54.840 0.072 0.000 0.749 329 L CB -0.431 41.671 42.059 0.071 0.000 0.893 329 L HN 0.477 nan 8.230 nan 0.000 0.432 330 K N 0.093 120.525 120.400 0.053 0.000 2.026 330 K HA -0.277 4.049 4.320 0.011 0.000 0.208 330 K C 2.204 178.832 176.600 0.046 0.000 1.048 330 K CA 1.746 58.059 56.287 0.043 0.000 0.929 330 K CB -0.084 32.455 32.500 0.065 0.000 0.713 330 K HN 0.259 nan 8.250 nan 0.000 0.439 331 Q N 0.411 120.250 119.800 0.065 0.000 2.030 331 Q HA -0.214 4.132 4.340 0.011 0.000 0.204 331 Q C 1.207 177.228 176.000 0.035 0.000 0.986 331 Q CA 2.234 58.067 55.803 0.049 0.000 0.843 331 Q CB -0.026 28.742 28.738 0.051 0.000 0.904 331 Q HN 0.358 nan 8.270 nan 0.000 0.420 332 D N 0.439 120.858 120.400 0.032 0.000 2.183 332 D HA -0.131 4.515 4.640 0.011 0.000 0.203 332 D C 1.920 178.236 176.300 0.026 0.000 0.969 332 D CA 0.547 54.559 54.000 0.019 0.000 0.842 332 D CB -0.192 40.610 40.800 0.003 0.000 0.957 332 D HN 0.244 nan 8.370 nan 0.000 0.484 333 L N 1.073 122.314 121.223 0.029 0.000 2.056 333 L HA -0.158 4.189 4.340 0.011 0.000 0.207 333 L C 2.121 179.039 176.870 0.079 0.000 1.078 333 L CA 1.650 56.516 54.840 0.043 0.000 0.749 333 L CB -0.540 41.533 42.059 0.024 0.000 0.901 333 L HN -0.054 nan 8.230 nan 0.000 0.433 334 Q N -0.611 119.221 119.800 0.053 0.000 2.096 334 Q HA -0.219 4.127 4.340 0.011 0.000 0.204 334 Q C 2.285 178.361 176.000 0.127 0.000 0.982 334 Q CA 2.149 57.994 55.803 0.070 0.000 0.850 334 Q CB -0.245 28.512 28.738 0.033 0.000 0.901 334 Q HN 0.569 nan 8.270 nan 0.000 0.422 335 I N 0.626 121.244 120.570 0.080 0.000 2.142 335 I HA -0.311 3.866 4.170 0.011 0.000 0.240 335 I C 2.464 178.627 176.117 0.078 0.000 1.078 335 I CA 1.272 62.613 61.300 0.067 0.000 1.343 335 I CB -0.340 37.679 38.000 0.031 0.000 1.046 335 I HN 0.284 nan 8.210 nan 0.000 0.405 336 Q N 0.042 119.885 119.800 0.073 0.000 2.077 336 Q HA -0.279 4.067 4.340 0.011 0.000 0.206 336 Q C 2.249 178.297 176.000 0.079 0.000 0.989 336 Q CA 2.163 58.002 55.803 0.059 0.000 0.853 336 Q CB -0.351 28.417 28.738 0.050 0.000 0.907 336 Q HN 0.434 nan 8.270 nan 0.000 0.418 337 F N 1.538 121.484 119.950 -0.007 0.000 2.095 337 F HA -0.234 4.300 4.527 0.011 0.000 0.298 337 F C 2.049 177.850 175.800 0.002 0.000 1.104 337 F CA 1.589 59.585 58.000 -0.006 0.000 1.232 337 F CB 0.064 39.061 39.000 -0.006 0.000 0.987 337 F HN -0.110 nan 8.300 nan 0.000 0.475 338 K N -0.480 120.015 120.400 0.157 0.000 2.057 338 K HA -0.243 4.083 4.320 0.011 0.000 0.206 338 K C 2.092 178.679 176.600 -0.022 0.000 1.050 338 K CA 1.513 57.841 56.287 0.068 0.000 0.935 338 K CB -0.338 32.224 32.500 0.104 0.000 0.715 338 K HN 0.264 nan 8.250 nan 0.000 0.439 339 Q N 1.535 121.330 119.800 -0.009 0.000 2.050 339 Q HA -0.175 4.171 4.340 0.011 0.000 0.202 339 Q C 1.965 177.934 176.000 -0.053 0.000 0.980 339 Q CA 1.397 57.191 55.803 -0.015 0.000 0.840 339 Q CB -0.398 28.340 28.738 -0.001 0.000 0.898 339 Q HN 0.221 nan 8.270 nan 0.000 0.424 340 L N 0.157 121.316 121.223 -0.106 0.000 2.079 340 L HA -0.138 4.208 4.340 0.011 0.000 0.210 340 L C 2.336 179.110 176.870 -0.159 0.000 1.081 340 L CA 2.386 57.141 54.840 -0.142 0.000 0.752 340 L CB -1.215 40.715 42.059 -0.215 0.000 0.896 340 L HN 0.382 nan 8.230 nan 0.000 0.433 341 S N -0.806 114.749 115.700 -0.242 0.000 2.356 341 S HA -0.179 4.298 4.470 0.011 0.000 0.223 341 S C 2.035 176.613 174.600 -0.037 0.000 1.032 341 S CA 1.660 59.754 58.200 -0.178 0.000 1.005 341 S CB -0.461 62.614 63.200 -0.208 0.000 0.867 341 S HN 0.526 nan 8.310 nan 0.000 0.449 342 L N 0.799 122.007 121.223 -0.025 0.000 2.191 342 L HA -0.063 4.283 4.340 0.011 0.000 0.212 342 L C 2.421 179.301 176.870 0.016 0.000 1.103 342 L CA 0.861 55.705 54.840 0.007 0.000 0.769 342 L CB -0.502 41.569 42.059 0.021 0.000 0.908 342 L HN 0.355 nan 8.230 nan 0.000 0.438 343 L N -1.237 119.994 121.223 0.013 0.000 2.072 343 L HA -0.200 4.146 4.340 0.011 0.000 0.205 343 L C 2.651 179.547 176.870 0.044 0.000 1.079 343 L CA 0.922 55.776 54.840 0.023 0.000 0.752 343 L CB -0.502 41.566 42.059 0.016 0.000 0.906 343 L HN 0.249 nan 8.230 nan 0.000 0.436 344 H N 0.360 119.395 119.070 -0.059 0.000 2.357 344 H HA -0.115 4.447 4.556 0.011 0.000 0.301 344 H C 2.136 177.442 175.328 -0.037 0.000 1.082 344 H CA 1.623 57.638 56.048 -0.054 0.000 1.342 344 H CB 0.110 29.825 29.762 -0.079 0.000 1.389 344 H HN 0.195 nan 8.280 nan 0.000 0.511 345 N N 0.586 119.270 118.700 -0.027 0.000 2.104 345 N HA -0.170 4.576 4.740 0.011 0.000 0.190 345 N C 1.915 177.375 175.510 -0.084 0.000 1.024 345 N CA 1.383 54.390 53.050 -0.071 0.000 0.853 345 N CB -0.350 38.129 38.487 -0.015 0.000 1.008 345 N HN 0.600 nan 8.380 nan 0.000 0.424 346 E N 0.442 120.613 120.200 -0.048 0.000 2.077 346 E HA -0.044 4.313 4.350 0.011 0.000 0.193 346 E C 1.944 178.507 176.600 -0.063 0.000 0.989 346 E CA 0.623 57.001 56.400 -0.036 0.000 0.800 346 E CB 0.004 29.698 29.700 -0.009 0.000 0.746 346 E HN 0.298 nan 8.360 nan 0.000 0.452 347 I N 0.393 120.908 120.570 -0.091 0.000 2.439 347 I HA -0.199 3.978 4.170 0.011 0.000 0.251 347 I C 2.334 178.363 176.117 -0.146 0.000 1.139 347 I CA 0.676 61.916 61.300 -0.101 0.000 1.438 347 I CB 0.019 37.969 38.000 -0.084 0.000 1.085 347 I HN 0.160 nan 8.210 nan 0.000 0.427 348 Q N 0.515 120.174 119.800 -0.235 0.000 2.230 348 Q HA -0.093 4.253 4.340 0.011 0.000 0.202 348 Q C 2.223 178.151 176.000 -0.119 0.000 0.963 348 Q CA 1.289 56.956 55.803 -0.226 0.000 0.866 348 Q CB -0.039 28.502 28.738 -0.328 0.000 0.931 348 Q HN 0.309 nan 8.270 nan 0.000 0.452 349 S N -0.326 115.319 115.700 -0.092 0.000 2.399 349 S HA -0.097 4.379 4.470 0.011 0.000 0.231 349 S C 1.660 176.233 174.600 -0.044 0.000 1.022 349 S CA 1.055 59.223 58.200 -0.053 0.000 0.983 349 S CB -0.131 63.047 63.200 -0.036 0.000 0.803 349 S HN 0.364 nan 8.310 nan 0.000 0.480 350 I N 0.779 121.319 120.570 -0.051 0.000 2.405 350 I HA -0.059 4.117 4.170 0.011 0.000 0.236 350 I C 2.081 178.174 176.117 -0.039 0.000 1.071 350 I CA 0.682 61.959 61.300 -0.039 0.000 1.398 350 I CB -0.415 37.562 38.000 -0.038 0.000 1.162 350 I HN 0.183 nan 8.210 nan 0.000 0.432 351 L N 0.527 121.721 121.223 -0.049 0.000 1.997 351 L HA -0.230 4.116 4.340 0.011 0.000 0.216 351 L C 0.615 177.464 176.870 -0.035 0.000 1.074 351 L CA 1.499 56.314 54.840 -0.041 0.000 0.763 351 L CB -0.531 41.498 42.059 -0.050 0.000 0.890 351 L HN 0.370 nan 8.230 nan 0.000 0.434 352 N N -0.361 118.313 118.700 -0.043 0.000 2.886 352 N HA 0.252 4.998 4.740 0.011 0.000 0.285 352 N C -2.258 173.234 175.510 -0.029 0.000 1.706 352 N CA -0.956 52.075 53.050 -0.031 0.000 0.904 352 N CB 0.709 39.179 38.487 -0.029 0.000 1.224 352 N HN 0.148 nan 8.380 nan 0.000 0.488 353 P HA -0.032 nan 4.420 nan 0.000 0.278 353 P C 0.643 177.934 177.300 -0.015 0.000 1.270 353 P CA 0.211 63.299 63.100 -0.020 0.000 0.800 353 P CB 0.922 32.612 31.700 -0.016 0.000 1.142 354 Q N -2.673 117.121 119.800 -0.011 0.000 2.301 354 Q HA -0.280 4.067 4.340 0.011 0.000 0.163 354 Q C 1.258 177.253 176.000 -0.007 0.000 0.576 354 Q CA 2.402 58.201 55.803 -0.007 0.000 1.368 354 Q CB -2.699 26.036 28.738 -0.006 0.000 1.325 354 Q HN 0.903 nan 8.270 nan 0.000 0.946 355 H N -1.677 117.386 119.070 -0.011 0.000 2.519 355 H HA 0.739 5.301 4.556 0.011 0.000 0.289 355 H C 1.268 176.589 175.328 -0.012 0.000 1.040 355 H CA 1.536 57.577 56.048 -0.011 0.000 1.165 355 H CB -0.026 nan 29.762 nan 0.000 1.462 355 H HN 0.708 nan 8.280 nan 0.000 0.555 356 S N -0.813 114.880 115.700 -0.011 0.000 2.546 356 S HA 0.731 5.207 4.470 0.011 0.000 0.265 356 S C 1.898 176.495 174.600 -0.005 0.000 1.190 356 S CA 0.323 58.517 58.200 -0.010 0.000 1.014 356 S CB -0.212 nan 63.200 nan 0.000 1.087 356 S HN 1.987 nan 8.310 nan 0.000 0.525 357 A N -2.592 120.226 122.820 -0.004 0.000 3.563 357 A HA 0.042 4.368 4.320 0.011 0.000 0.236 357 A C 0.161 177.742 177.584 -0.004 0.000 1.113 357 A CA 1.483 53.518 52.037 -0.003 0.000 1.576 357 A CB -2.506 nan 19.000 nan 0.000 0.969 357 A HN 1.616 nan 8.150 nan 0.000 0.844 358 P HA 0.323 nan 4.420 nan 0.000 0.244 358 P C 0.547 177.840 177.300 -0.013 0.000 1.211 358 P CA 1.981 65.078 63.100 -0.006 0.000 0.760 358 P CB -0.578 nan 31.700 nan 0.000 0.961 359 K N -2.828 117.564 120.400 -0.014 0.000 1.129 359 K HA -0.110 4.216 4.320 0.011 0.000 0.768 359 K C -2.210 174.372 176.600 -0.031 0.000 1.987 359 K CA 0.347 56.620 56.287 -0.024 0.000 1.235 359 K CB -2.191 30.287 32.500 -0.037 0.000 2.286 359 K HN 0.295 nan 8.250 nan 0.000 0.408 360 P HA 0.052 nan 4.420 nan 0.000 0.275 360 P C -0.888 176.348 177.300 -0.106 0.000 1.227 360 P CA -0.079 62.970 63.100 -0.085 0.000 0.781 360 P CB 0.340 31.892 31.700 -0.246 0.000 0.906 361 N N 2.089 120.793 118.700 0.006 0.000 2.605 361 N HA 0.172 4.918 4.740 0.011 0.000 0.282 361 N C -0.435 175.087 175.510 0.021 0.000 1.206 361 N CA 0.290 53.356 53.050 0.027 0.000 1.074 361 N CB -0.135 38.399 38.487 0.078 0.000 1.434 361 N HN 0.192 nan 8.380 nan 0.000 0.506 362 V N -0.203 119.651 119.914 -0.101 0.000 3.007 362 V HA 0.896 5.022 4.120 0.011 0.000 0.311 362 V C -0.368 175.694 176.094 -0.053 0.000 1.120 362 V CA -1.197 61.040 62.300 -0.105 0.000 0.980 362 V CB 1.972 33.575 31.823 -0.366 0.000 1.033 362 V HN 0.423 nan 8.190 nan 0.000 0.429 363 A N 2.821 125.639 122.820 -0.005 0.000 2.517 363 A HA 0.882 5.208 4.320 0.011 0.000 0.297 363 A C -1.820 175.775 177.584 0.019 0.000 1.050 363 A CA -0.437 51.604 52.037 0.007 0.000 0.694 363 A CB 1.594 20.606 19.000 0.021 0.000 1.277 363 A HN 0.725 nan 8.150 nan 0.000 0.400 364 L N 2.175 123.409 121.223 0.017 0.000 2.296 364 L HA 0.706 5.052 4.340 0.011 0.000 0.286 364 L C -0.042 176.821 176.870 -0.012 0.000 1.023 364 L CA -0.268 54.578 54.840 0.010 0.000 0.812 364 L CB 1.801 43.879 42.059 0.031 0.000 1.223 364 L HN 0.848 nan 8.230 nan 0.000 0.421 365 V N 1.685 121.571 119.914 -0.046 0.000 2.962 365 V HA 0.579 4.705 4.120 0.011 0.000 0.313 365 V C -0.579 175.436 176.094 -0.132 0.000 1.099 365 V CA -1.001 61.265 62.300 -0.056 0.000 0.971 365 V CB 2.092 33.905 31.823 -0.017 0.000 1.028 365 V HN 0.493 nan 8.190 nan 0.000 0.430 366 L N 2.940 124.088 121.223 -0.125 0.000 2.312 366 L HA 0.419 4.765 4.340 0.011 0.000 0.287 366 L C 1.564 178.369 176.870 -0.109 0.000 1.091 366 L CA -0.180 54.557 54.840 -0.170 0.000 0.846 366 L CB 0.992 42.990 42.059 -0.101 0.000 1.219 366 L HN 0.923 nan 8.230 nan 0.000 0.439 367 K N 1.765 122.087 120.400 -0.129 0.000 2.211 367 K HA -0.048 4.278 4.320 0.011 0.000 0.203 367 K C 0.243 176.788 176.600 -0.092 0.000 1.050 367 K CA 0.847 57.076 56.287 -0.096 0.000 0.945 367 K CB 0.346 32.778 32.500 -0.113 0.000 0.732 367 K HN 0.689 nan 8.250 nan 0.000 0.451 368 S N -0.393 115.237 115.700 -0.117 0.000 2.558 368 S HA 0.224 4.700 4.470 0.011 0.000 0.277 368 S C -1.502 173.015 174.600 -0.137 0.000 1.143 368 S CA -1.163 56.972 58.200 -0.109 0.000 0.865 368 S CB 1.576 64.711 63.200 -0.110 0.000 1.102 368 S HN 0.276 nan 8.310 nan 0.000 0.454 369 Q N 0.698 120.403 119.800 -0.157 0.000 2.462 369 Q HA 0.656 5.002 4.340 0.011 0.000 0.285 369 Q C -2.835 172.931 176.000 -0.390 0.000 1.035 369 Q CA -1.986 53.646 55.803 -0.285 0.000 0.799 369 Q CB 2.039 30.678 28.738 -0.165 0.000 1.452 369 Q HN 0.448 nan 8.270 nan 0.000 0.404 370 P HA 0.227 nan 4.420 nan 0.000 0.267 370 P C -0.675 176.325 177.300 -0.500 0.000 1.289 370 P CA -0.022 62.749 63.100 -0.548 0.000 0.866 370 P CB 0.188 31.574 31.700 -0.523 0.000 1.309 371 F N 3.162 123.031 119.950 -0.136 0.000 2.371 371 F HA 0.418 4.951 4.527 0.010 0.000 0.329 371 F C -1.503 174.216 175.800 -0.136 0.000 1.107 371 F CA -2.855 55.067 58.000 -0.129 0.000 1.137 371 F CB 0.145 39.102 39.000 -0.070 0.000 1.214 371 F HN -0.187 nan 8.300 nan 0.000 0.536 372 P HA 0.331 nan 4.420 nan 0.000 0.276 372 P C -0.999 176.283 177.300 -0.030 0.000 1.244 372 P CA -0.272 62.852 63.100 0.041 0.000 0.801 372 P CB 2.473 34.103 31.700 -0.116 0.000 1.006 373 V N 0.965 120.901 119.914 0.038 0.000 2.989 373 V HA 0.094 4.220 4.120 0.011 0.000 0.259 373 V C -1.615 174.513 176.094 0.057 0.000 1.813 373 V CA -0.705 61.603 62.300 0.013 0.000 0.939 373 V CB 1.937 33.769 31.823 0.015 0.000 1.361 373 V HN 0.223 nan 8.190 nan 0.000 0.454 374 V N 6.565 126.508 119.914 0.048 0.000 2.364 374 V HA 0.528 4.654 4.120 0.011 0.000 0.272 374 V C 0.223 176.365 176.094 0.079 0.000 1.036 374 V CA -0.181 62.141 62.300 0.038 0.000 0.880 374 V CB 1.170 32.973 31.823 -0.033 0.000 0.991 374 V HN 0.605 nan 8.190 nan 0.000 0.460 375 I N 3.461 124.040 120.570 0.016 0.000 2.437 375 I HA 0.342 4.518 4.170 0.011 0.000 0.298 375 I C 0.468 176.595 176.117 0.016 0.000 0.984 375 I CA -0.148 61.126 61.300 -0.042 0.000 1.214 375 I CB 1.909 39.721 38.000 -0.312 0.000 1.365 375 I HN 0.469 nan 8.210 nan 0.000 0.469 376 S N 5.361 121.098 115.700 0.063 0.000 2.465 376 S HA 0.118 4.594 4.470 0.011 0.000 0.279 376 S C -0.001 174.661 174.600 0.103 0.000 1.201 376 S CA -0.590 57.666 58.200 0.094 0.000 1.053 376 S CB 0.537 63.802 63.200 0.109 0.000 0.953 376 S HN 0.493 nan 8.310 nan 0.000 0.488 377 K N 2.279 122.743 120.400 0.106 0.000 2.477 377 K HA 0.099 4.425 4.320 0.011 0.000 0.275 377 K C 1.132 177.814 176.600 0.137 0.000 1.054 377 K CA 1.137 57.507 56.287 0.139 0.000 1.135 377 K CB -0.539 32.025 32.500 0.106 0.000 0.854 377 K HN 0.908 nan 8.250 nan 0.000 0.484 378 G N 3.008 111.914 108.800 0.177 0.000 2.211 378 G HA2 -0.255 3.712 3.960 0.011 0.000 0.201 378 G HA3 -0.255 3.712 3.960 0.011 0.000 0.201 378 G C -0.062 174.929 174.900 0.152 0.000 0.997 378 G CA 0.199 45.382 45.100 0.139 0.000 0.652 378 G HN 0.706 nan 8.290 nan 0.000 0.500 379 K N 0.698 121.221 120.400 0.205 0.000 2.154 379 K HA 0.608 4.934 4.320 0.011 0.000 0.264 379 K C -0.039 176.713 176.600 0.254 0.000 1.008 379 K CA -0.445 55.961 56.287 0.198 0.000 0.937 379 K CB 0.729 33.339 32.500 0.183 0.000 1.002 379 K HN 0.224 nan 8.250 nan 0.000 0.469 380 Q N 3.730 123.634 119.800 0.174 0.000 2.353 380 Q HA 0.299 4.646 4.340 0.011 0.000 0.268 380 Q C -1.104 174.980 176.000 0.140 0.000 1.045 380 Q CA -0.811 55.073 55.803 0.135 0.000 0.811 380 Q CB 1.326 30.106 28.738 0.071 0.000 1.305 380 Q HN 0.632 nan 8.270 nan 0.000 0.447 381 L N 2.051 123.363 121.223 0.149 0.000 2.452 381 L HA 0.341 4.687 4.340 0.011 0.000 0.267 381 L C 1.058 177.975 176.870 0.080 0.000 1.188 381 L CA -0.144 54.771 54.840 0.126 0.000 0.821 381 L CB 0.451 42.594 42.059 0.140 0.000 1.102 381 L HN 0.797 nan 8.230 nan 0.000 0.470 382 G N 0.517 109.352 108.800 0.058 0.000 2.667 382 G HA2 -0.001 3.966 3.960 0.011 0.000 0.250 382 G HA3 -0.001 3.966 3.960 0.011 0.000 0.250 382 G C 0.555 175.495 174.900 0.065 0.000 1.212 382 G CA -0.285 44.845 45.100 0.050 0.000 0.874 382 G HN 0.783 nan 8.290 nan 0.000 0.561 383 E N -0.420 119.820 120.200 0.067 0.000 2.418 383 E HA -0.036 4.320 4.350 0.011 0.000 0.197 383 E C 1.245 177.942 176.600 0.163 0.000 1.026 383 E CA 0.829 57.287 56.400 0.097 0.000 0.862 383 E CB 0.117 29.853 29.700 0.061 0.000 0.799 383 E HN 0.466 nan 8.360 nan 0.000 0.518 384 N N -0.396 118.367 118.700 0.105 0.000 2.241 384 N HA 0.079 4.826 4.740 0.011 0.000 0.238 384 N C 0.565 176.068 175.510 -0.012 0.000 1.244 384 N CA -0.017 53.083 53.050 0.083 0.000 0.880 384 N CB 0.615 39.143 38.487 0.068 0.000 1.179 384 N HN 0.212 nan 8.380 nan 0.000 0.513 385 Q N 0.001 119.796 119.800 -0.008 0.000 2.123 385 Q HA 0.071 4.417 4.340 0.011 0.000 0.196 385 Q C -0.052 175.882 176.000 -0.109 0.000 0.958 385 Q CA 0.764 56.528 55.803 -0.065 0.000 0.841 385 Q CB 0.510 29.211 28.738 -0.062 0.000 0.915 385 Q HN 0.083 nan 8.270 nan 0.000 0.455 386 L N 1.160 122.357 121.223 -0.044 0.000 2.366 386 L HA 0.350 4.696 4.340 0.011 0.000 0.266 386 L C -1.358 175.513 176.870 0.002 0.000 1.010 386 L CA -0.494 54.327 54.840 -0.031 0.000 0.879 386 L CB 1.625 43.728 42.059 0.073 0.000 1.228 386 L HN -0.272 nan 8.230 nan 0.000 0.439 387 V N 5.365 125.193 119.914 -0.142 0.000 2.448 387 V HA 0.552 4.679 4.120 0.011 0.000 0.295 387 V C -0.207 175.749 176.094 -0.229 0.000 1.025 387 V CA -0.739 61.425 62.300 -0.227 0.000 0.859 387 V CB 1.964 33.535 31.823 -0.419 0.000 0.988 387 V HN 0.375 nan 8.190 nan 0.000 0.431 388 V N 5.990 125.803 119.914 -0.168 0.000 2.472 388 V HA 0.538 4.664 4.120 0.011 0.000 0.290 388 V C -0.333 175.711 176.094 -0.085 0.000 1.037 388 V CA -0.544 61.605 62.300 -0.252 0.000 0.908 388 V CB 1.668 33.270 31.823 -0.369 0.000 0.985 388 V HN 0.690 nan 8.190 nan 0.000 0.454 389 L N 5.944 127.116 121.223 -0.085 0.000 2.362 389 L HA 0.750 5.097 4.340 0.011 0.000 0.271 389 L C -0.636 176.239 176.870 0.007 0.000 1.002 389 L CA -0.122 54.706 54.840 -0.019 0.000 0.818 389 L CB 2.125 44.165 42.059 -0.031 0.000 1.298 389 L HN 0.399 nan 8.230 nan 0.000 0.420 390 V N 5.916 125.859 119.914 0.049 0.000 2.394 390 V HA 0.432 4.558 4.120 0.011 0.000 0.282 390 V C 0.126 176.263 176.094 0.071 0.000 1.031 390 V CA -0.462 61.880 62.300 0.069 0.000 0.881 390 V CB 1.226 33.114 31.823 0.109 0.000 0.982 390 V HN 0.642 nan 8.190 nan 0.000 0.451 391 L N 4.646 125.908 121.223 0.064 0.000 2.334 391 L HA 0.752 5.099 4.340 0.011 0.000 0.275 391 L C 0.282 177.211 176.870 0.098 0.000 1.036 391 L CA -0.034 54.845 54.840 0.065 0.000 0.807 391 L CB 1.969 44.054 42.059 0.043 0.000 1.231 391 L HN 0.651 nan 8.230 nan 0.000 0.438 392 T N -0.028 114.587 114.554 0.101 0.000 2.812 392 T HA 0.541 4.897 4.350 0.011 0.000 0.294 392 T C 0.089 174.843 174.700 0.090 0.000 1.159 392 T CA -0.408 61.777 62.100 0.142 0.000 1.008 392 T CB 1.889 70.850 68.868 0.154 0.000 1.289 392 T HN 0.717 nan 8.240 nan 0.000 0.514 393 G N -0.372 108.485 108.800 0.095 0.000 2.543 393 G HA2 0.548 4.514 3.960 0.011 0.000 0.267 393 G HA3 0.548 4.514 3.960 0.011 0.000 0.267 393 G C 1.203 176.123 174.900 0.032 0.000 1.406 393 G CA -0.017 45.116 45.100 0.054 0.000 1.048 393 G HN 0.798 nan 8.290 nan 0.000 0.548 394 A N -0.478 122.352 122.820 0.017 0.000 1.858 394 A HA 0.083 4.410 4.320 0.011 0.000 0.216 394 A C 1.646 179.224 177.584 -0.011 0.000 1.190 394 A CA 1.535 53.576 52.037 0.006 0.000 0.617 394 A CB -0.418 18.580 19.000 -0.002 0.000 0.827 394 A HN 0.729 nan 8.150 nan 0.000 0.443 395 R N -0.656 119.832 120.500 -0.019 0.000 2.604 395 R HA 0.632 4.979 4.340 0.011 0.000 0.287 395 R C -0.835 175.418 176.300 -0.077 0.000 0.970 395 R CA -0.056 56.014 56.100 -0.050 0.000 0.946 395 R CB 1.182 31.456 30.300 -0.043 0.000 1.127 395 R HN 0.055 nan 8.270 nan 0.000 0.473 396 S N 1.642 117.230 115.700 -0.187 0.000 2.448 396 S HA 0.195 4.671 4.470 0.011 0.000 0.320 396 S C -0.817 173.524 174.600 -0.432 0.000 1.071 396 S CA -0.987 56.958 58.200 -0.425 0.000 1.113 396 S CB 0.227 63.041 63.200 -0.644 0.000 0.972 396 S HN 0.751 nan 8.310 nan 0.000 0.465 397 N N 4.490 123.049 118.700 -0.235 0.000 2.671 397 N HA 0.418 5.164 4.740 0.011 0.000 0.303 397 N C -0.634 174.882 175.510 0.010 0.000 1.351 397 N CA -0.562 52.429 53.050 -0.098 0.000 0.991 397 N CB -0.382 38.123 38.487 0.030 0.000 1.307 397 N HN 0.479 nan 8.380 nan 0.000 0.512 398 F N -3.366 116.471 119.950 -0.188 0.000 2.842 398 F HA 0.527 5.061 4.527 0.011 0.000 0.319 398 F C -1.363 174.242 175.800 -0.325 0.000 1.159 398 F CA -1.414 56.476 58.000 -0.182 0.000 0.902 398 F CB 0.936 39.899 39.000 -0.063 0.000 1.311 398 F HN -0.074 nan 8.300 nan 0.000 0.453 399 H N 0.469 119.708 119.070 0.283 0.000 2.731 399 H HA 0.793 5.356 4.556 0.011 0.000 0.368 399 H C -1.009 174.490 175.328 0.286 0.000 1.168 399 H CA -0.902 55.251 56.048 0.176 0.000 1.181 399 H CB 2.417 32.229 29.762 0.084 0.000 1.743 399 H HN 0.626 nan 8.280 nan 0.000 0.547 400 I N 2.183 122.960 120.570 0.346 0.000 2.377 400 I HA 0.221 4.397 4.170 0.011 0.000 0.293 400 I C -0.415 175.800 176.117 0.164 0.000 0.987 400 I CA -0.735 60.714 61.300 0.247 0.000 1.185 400 I CB 1.084 39.216 38.000 0.221 0.000 1.341 400 I HN 0.499 nan 8.210 nan 0.000 0.455 401 N N 4.272 123.047 118.700 0.126 0.000 2.417 401 N HA 0.507 5.254 4.740 0.011 0.000 0.300 401 N C 0.247 175.800 175.510 0.072 0.000 1.102 401 N CA 0.086 53.186 53.050 0.084 0.000 0.886 401 N CB 2.024 40.553 38.487 0.070 0.000 1.203 401 N HN 0.896 nan 8.380 nan 0.000 0.496 402 G N 1.708 110.541 108.800 0.054 0.000 2.801 402 G HA2 -0.212 3.755 3.960 0.011 0.000 0.244 402 G HA3 -0.212 3.755 3.960 0.011 0.000 0.244 402 G C -2.578 172.359 174.900 0.063 0.000 1.385 402 G CA -0.677 44.453 45.100 0.050 0.000 0.894 402 G HN 0.483 nan 8.290 nan 0.000 0.562 403 P HA 0.582 nan 4.420 nan 0.000 0.284 403 P C -0.221 177.162 177.300 0.139 0.000 1.292 403 P CA -0.553 62.595 63.100 0.080 0.000 0.800 403 P CB 1.118 32.847 31.700 0.049 0.000 1.188 404 V N 0.535 120.573 119.914 0.206 0.000 2.546 404 V HA 0.266 4.392 4.120 0.011 0.000 0.284 404 V C 0.710 177.068 176.094 0.440 0.000 1.050 404 V CA -0.067 62.440 62.300 0.345 0.000 0.981 404 V CB 0.412 32.540 31.823 0.509 0.000 0.990 404 V HN 0.539 nan 8.190 nan 0.000 0.474 405 K N 3.299 123.902 120.400 0.339 0.000 2.270 405 K HA 0.776 5.102 4.320 0.011 0.000 0.255 405 K C -0.471 176.190 176.600 0.102 0.000 0.936 405 K CA -0.552 55.891 56.287 0.260 0.000 0.809 405 K CB 1.769 34.349 32.500 0.134 0.000 1.131 405 K HN 0.812 nan 8.250 nan 0.000 0.427 406 A N 2.376 125.185 122.820 -0.018 0.000 2.306 406 A HA 0.556 4.882 4.320 0.011 0.000 0.314 406 A C -0.843 176.591 177.584 -0.250 0.000 1.164 406 A CA -0.366 51.400 52.037 -0.451 0.000 0.822 406 A CB 1.224 19.915 19.000 -0.515 0.000 1.130 406 A HN 0.671 nan 8.150 nan 0.000 0.496 407 T N 2.693 117.067 114.554 -0.301 0.000 2.991 407 T HA 0.395 4.752 4.350 0.011 0.000 0.303 407 T C -0.435 174.191 174.700 -0.124 0.000 1.015 407 T CA -0.270 61.743 62.100 -0.145 0.000 1.007 407 T CB 1.034 69.847 68.868 -0.092 0.000 1.034 407 T HN 0.730 nan 8.240 nan 0.000 0.446 408 M N 4.744 124.309 119.600 -0.058 0.000 2.211 408 M HA 0.570 5.056 4.480 0.011 0.000 0.356 408 M C -1.322 174.948 176.300 -0.050 0.000 1.216 408 M CA -0.097 55.183 55.300 -0.033 0.000 1.134 408 M CB 0.263 32.876 32.600 0.021 0.000 1.564 408 M HN 0.564 nan 8.290 nan 0.000 0.463 409 I N 4.131 124.648 120.570 -0.087 0.000 2.545 409 I HA 0.346 4.522 4.170 0.011 0.000 0.292 409 I C -1.302 174.727 176.117 -0.146 0.000 1.040 409 I CA -0.750 60.513 61.300 -0.060 0.000 1.068 409 I CB 2.140 40.117 38.000 -0.039 0.000 1.251 409 I HN 0.695 nan 8.210 nan 0.000 0.424 410 C N 6.150 125.360 119.300 -0.150 0.000 2.534 410 C HA 0.279 4.745 4.460 0.011 0.000 0.309 410 C C 0.751 175.262 174.990 -0.798 0.000 1.072 410 C CA -0.773 58.020 59.018 -0.375 0.000 1.441 410 C CB -0.381 27.157 27.740 -0.336 0.000 1.906 410 C HN 0.859 nan 8.230 nan 0.000 0.429 411 D N 2.553 122.680 120.400 -0.456 0.000 2.355 411 D HA -0.013 4.633 4.640 0.011 0.000 0.253 411 D C 0.356 176.444 176.300 -0.353 0.000 1.187 411 D CA 0.165 53.962 54.000 -0.338 0.000 0.900 411 D CB 0.082 40.821 40.800 -0.102 0.000 0.915 411 D HN 0.422 nan 8.370 nan 0.000 0.516 412 S N 0.195 115.571 115.700 -0.540 0.000 2.327 412 S HA 0.133 4.609 4.470 0.011 0.000 0.203 412 S C 0.166 174.633 174.600 -0.222 0.000 1.326 412 S CA -0.712 57.326 58.200 -0.271 0.000 1.248 412 S CB 0.411 63.488 63.200 -0.205 0.000 1.199 412 S HN 0.296 nan 8.310 nan 0.000 0.422 413 H N 2.257 121.296 119.070 -0.051 0.000 2.509 413 H HA 0.286 4.848 4.556 0.011 0.000 0.203 413 H C -1.295 174.010 175.328 -0.038 0.000 1.535 413 H CA -0.404 55.617 56.048 -0.046 0.000 1.527 413 H CB -1.148 28.590 29.762 -0.041 0.000 1.609 413 H HN 0.281 nan 8.280 nan 0.000 0.732 420 P HA 0.301 nan 4.420 nan 0.000 0.315 420 P C -0.660 176.645 177.300 0.009 0.000 1.452 420 P CA 0.170 63.275 63.100 0.008 0.000 1.277 420 P CB 0.680 32.384 31.700 0.007 0.000 1.615 421 T N -3.991 110.570 114.554 0.012 0.000 2.618 421 T HA 0.469 4.825 4.350 0.011 0.000 0.286 421 T C -0.701 174.009 174.700 0.016 0.000 1.027 421 T CA -0.514 61.594 62.100 0.013 0.000 1.063 421 T CB 0.991 69.868 68.868 0.015 0.000 1.440 421 T HN -0.246 nan 8.240 nan 0.000 0.505 422 T N 3.048 117.612 114.554 0.017 0.000 2.738 422 T HA 0.444 4.801 4.350 0.011 0.000 0.298 422 T C -1.511 173.204 174.700 0.026 0.000 0.962 422 T CA -1.094 61.016 62.100 0.017 0.000 0.972 422 T CB 1.112 69.987 68.868 0.012 0.000 0.928 422 T HN 0.551 nan 8.240 nan 0.000 0.474 423 P HA 0.159 nan 4.420 nan 0.000 0.236 423 P C -0.068 177.261 177.300 0.049 0.000 1.177 423 P CA 0.250 63.388 63.100 0.064 0.000 0.773 423 P CB 0.640 32.391 31.700 0.084 0.000 0.878 424 L N -0.263 120.963 121.223 0.004 0.000 2.341 424 L HA 0.501 4.848 4.340 0.011 0.000 0.267 424 L C 0.077 176.918 176.870 -0.047 0.000 1.009 424 L CA -0.882 53.922 54.840 -0.060 0.000 0.819 424 L CB 2.734 44.749 42.059 -0.074 0.000 1.323 424 L HN -0.154 nan 8.230 nan 0.000 0.425 425 E N 3.509 123.662 120.200 -0.078 0.000 2.224 425 E HA 0.441 4.798 4.350 0.011 0.000 0.265 425 E C -0.714 175.866 176.600 -0.033 0.000 0.878 425 E CA -0.453 55.923 56.400 -0.040 0.000 0.759 425 E CB 1.270 30.950 29.700 -0.033 0.000 1.164 425 E HN 0.676 nan 8.360 nan 0.000 0.414 426 M N 3.951 123.551 119.600 0.001 0.000 2.536 426 M HA -0.154 4.333 4.480 0.011 0.000 0.206 426 M C -0.728 175.626 176.300 0.090 0.000 0.587 426 M CA 0.343 55.656 55.300 0.022 0.000 0.577 426 M CB -1.362 31.243 32.600 0.008 0.000 1.897 426 M HN 0.602 nan 8.290 nan 0.000 0.848 427 D N -0.714 119.749 120.400 0.106 0.000 2.333 427 D HA 0.095 4.742 4.640 0.011 0.000 0.208 427 D C 0.505 176.984 176.300 0.299 0.000 0.984 427 D CA 0.463 54.586 54.000 0.206 0.000 0.873 427 D CB 0.364 41.219 40.800 0.091 0.000 0.935 427 D HN 0.328 nan 8.370 nan 0.000 0.521 428 S N 1.269 117.055 115.700 0.144 0.000 2.433 428 S HA 0.312 4.788 4.470 0.011 0.000 0.310 428 S C -0.220 174.359 174.600 -0.035 0.000 1.097 428 S CA -0.710 57.553 58.200 0.105 0.000 1.103 428 S CB 1.821 65.061 63.200 0.067 0.000 0.992 428 S HN 0.013 nan 8.310 nan 0.000 0.469 429 Q N 3.088 122.809 119.800 -0.131 0.000 2.397 429 Q HA 0.536 4.882 4.340 0.011 0.000 0.275 429 Q C -2.699 173.228 176.000 -0.122 0.000 1.090 429 Q CA -2.284 53.359 55.803 -0.266 0.000 0.809 429 Q CB 1.950 30.250 28.738 -0.729 0.000 1.362 429 Q HN 0.341 nan 8.270 nan 0.000 0.431 430 P HA 0.423 nan 4.420 nan 0.000 0.278 430 P C -0.467 176.801 177.300 -0.054 0.000 1.266 430 P CA -0.508 62.545 63.100 -0.079 0.000 0.807 430 P CB 1.136 32.759 31.700 -0.128 0.000 1.094 431 I N 0.607 121.166 120.570 -0.018 0.000 2.359 431 I HA 0.224 4.400 4.170 0.011 0.000 0.294 431 I C 0.083 176.209 176.117 0.015 0.000 0.987 431 I CA -0.953 60.389 61.300 0.070 0.000 1.225 431 I CB 0.533 38.597 38.000 0.107 0.000 1.366 431 I HN 0.223 nan 8.210 nan 0.000 0.466 432 Y N 7.570 127.894 120.300 0.039 0.000 2.496 432 Y HA 0.130 4.687 4.550 0.011 0.000 0.334 432 Y C -1.570 174.350 175.900 0.033 0.000 1.080 432 Y CA -1.586 56.529 58.100 0.025 0.000 1.355 432 Y CB 0.173 38.654 38.460 0.036 0.000 1.193 432 Y HN 0.462 nan 8.280 nan 0.000 0.523 433 P HA -0.198 nan 4.420 nan 0.000 0.215 433 P C 1.140 178.489 177.300 0.083 0.000 1.157 433 P CA 2.172 65.318 63.100 0.076 0.000 0.863 433 P CB 0.273 31.994 31.700 0.035 0.000 0.787 434 A N -0.938 121.939 122.820 0.095 0.000 2.121 434 A HA -0.078 4.248 4.320 0.011 0.000 0.218 434 A C 1.781 179.408 177.584 0.072 0.000 1.154 434 A CA 2.131 54.211 52.037 0.072 0.000 0.679 434 A CB -1.381 17.659 19.000 0.067 0.000 0.795 434 A HN 0.366 nan 8.150 nan 0.000 0.458 435 T N -4.952 109.663 114.554 0.102 0.000 3.087 435 T HA 0.371 4.728 4.350 0.011 0.000 0.283 435 T C 0.430 175.188 174.700 0.097 0.000 0.956 435 T CA 0.204 62.354 62.100 0.083 0.000 0.894 435 T CB -0.417 68.492 68.868 0.069 0.000 1.160 435 T HN 0.509 nan 8.240 nan 0.000 0.532 436 L N 2.482 123.782 121.223 0.128 0.000 3.739 436 L HA -0.162 4.184 4.340 0.011 0.000 0.442 436 L C 0.105 177.061 176.870 0.144 0.000 1.241 436 L CA 0.791 55.710 54.840 0.131 0.000 0.819 436 L CB -2.540 39.580 42.059 0.101 0.000 1.679 436 L HN 0.770 nan 8.230 nan 0.000 0.889 437 T N -2.683 111.994 114.554 0.205 0.000 2.908 437 T HA 0.858 5.215 4.350 0.011 0.000 0.290 437 T C -0.118 174.802 174.700 0.366 0.000 1.034 437 T CA -0.140 62.074 62.100 0.189 0.000 1.010 437 T CB 2.802 71.718 68.868 0.080 0.000 1.068 437 T HN 0.457 nan 8.240 nan 0.000 0.481 438 A N 1.883 124.887 122.820 0.307 0.000 2.353 438 A HA 0.621 4.947 4.320 0.011 0.000 0.299 438 A C -0.545 177.237 177.584 0.331 0.000 1.089 438 A CA -0.861 51.389 52.037 0.354 0.000 0.736 438 A CB 0.608 19.787 19.000 0.297 0.000 1.195 438 A HN 0.986 nan 8.150 nan 0.000 0.447 439 H N 1.310 120.412 119.070 0.054 0.000 2.473 439 H HA 0.440 5.002 4.556 0.011 0.000 0.327 439 H C -1.480 173.848 175.328 0.000 0.000 1.105 439 H CA -0.153 55.946 56.048 0.084 0.000 1.280 439 H CB 1.454 31.215 29.762 -0.002 0.000 1.450 439 H HN 0.551 nan 8.280 nan 0.000 0.492 440 F N 3.601 123.656 119.950 0.175 0.000 2.451 440 F HA 0.203 4.736 4.527 0.011 0.000 0.367 440 F C -2.027 173.832 175.800 0.098 0.000 1.100 440 F CA -2.541 55.556 58.000 0.161 0.000 1.171 440 F CB 1.452 40.597 39.000 0.241 0.000 1.405 440 F HN 0.332 nan 8.300 nan 0.000 0.482 441 P HA 0.115 nan 4.420 nan 0.000 0.231 441 P C -0.135 177.202 177.300 0.061 0.000 1.811 441 P CA 0.172 63.339 63.100 0.112 0.000 1.051 441 P CB 0.254 32.000 31.700 0.076 0.000 1.951 442 L N 2.152 123.396 121.223 0.036 0.000 2.483 442 L HA 0.117 4.464 4.340 0.011 0.000 0.276 442 L C 1.075 177.762 176.870 -0.305 0.000 1.213 442 L CA 0.236 54.968 54.840 -0.179 0.000 0.843 442 L CB 0.254 42.083 42.059 -0.384 0.000 1.107 442 L HN 0.136 nan 8.230 nan 0.000 0.487 443 K N 3.293 123.485 120.400 -0.346 0.000 2.425 443 K HA 0.351 4.678 4.320 0.011 0.000 0.259 443 K C -1.244 175.162 176.600 -0.324 0.000 0.978 443 K CA -0.196 55.964 56.287 -0.212 0.000 0.883 443 K CB 0.501 32.959 32.500 -0.069 0.000 1.110 443 K HN 0.129 nan 8.250 nan 0.000 0.436 444 F N 5.857 125.856 119.950 0.083 0.000 2.438 444 F HA 0.240 4.774 4.527 0.011 0.000 0.360 444 F C 0.863 176.707 175.800 0.073 0.000 1.118 444 F CA -0.417 57.637 58.000 0.091 0.000 1.164 444 F CB 0.574 39.643 39.000 0.114 0.000 1.131 444 F HN 0.419 nan 8.300 nan 0.000 0.527 445 L N 2.871 124.185 121.223 0.151 0.000 2.554 445 L HA 0.403 4.749 4.340 0.011 0.000 0.225 445 L C 0.782 177.719 176.870 0.111 0.000 1.104 445 L CA 0.011 54.915 54.840 0.107 0.000 0.866 445 L CB -0.162 41.931 42.059 0.057 0.000 1.047 445 L HN 0.638 nan 8.230 nan 0.000 0.468 446 A N -0.342 122.564 122.820 0.144 0.000 2.520 446 A HA 0.681 5.007 4.320 0.011 0.000 0.298 446 A C -0.077 177.573 177.584 0.110 0.000 1.051 446 A CA -0.189 51.912 52.037 0.106 0.000 0.690 446 A CB 0.864 19.909 19.000 0.075 0.000 1.281 446 A HN 0.062 nan 8.150 nan 0.000 0.402 447 G N -0.176 108.667 108.800 0.071 0.000 2.636 447 G HA2 0.434 4.401 3.960 0.011 0.000 0.246 447 G HA3 0.434 4.401 3.960 0.011 0.000 0.246 447 G C 0.492 175.404 174.900 0.021 0.000 1.216 447 G CA 0.563 45.692 45.100 0.048 0.000 0.854 447 G HN 0.783 nan 8.290 nan 0.000 0.572 448 T N -0.302 114.244 114.554 -0.013 0.000 3.069 448 T HA 0.180 4.537 4.350 0.011 0.000 0.252 448 T C 0.797 175.459 174.700 -0.063 0.000 1.053 448 T CA -0.223 61.842 62.100 -0.058 0.000 0.964 448 T CB -0.002 68.790 68.868 -0.127 0.000 1.005 448 T HN 0.689 nan 8.240 nan 0.000 0.532 449 R N 1.992 122.468 120.500 -0.039 0.000 3.144 449 R HA -0.133 4.213 4.340 0.011 0.000 0.255 449 R C -0.402 175.864 176.300 -0.056 0.000 0.949 449 R CA 0.140 56.218 56.100 -0.036 0.000 0.649 449 R CB -1.952 28.328 30.300 -0.033 0.000 1.229 449 R HN 0.416 nan 8.270 nan 0.000 0.440 450 K N -1.836 118.528 120.400 -0.059 0.000 3.100 450 K HA -0.266 4.060 4.320 0.011 0.000 0.261 450 K C -0.478 176.056 176.600 -0.111 0.000 0.920 450 K CA 1.301 57.541 56.287 -0.079 0.000 0.683 450 K CB -1.263 31.206 32.500 -0.052 0.000 1.349 450 K HN 0.507 nan 8.250 nan 0.000 0.473 451 C N 0.317 119.534 119.300 -0.139 0.000 2.408 451 C HA 0.313 4.779 4.460 0.011 0.000 0.321 451 C C 1.020 175.867 174.990 -0.238 0.000 1.245 451 C CA -0.778 58.135 59.018 -0.175 0.000 1.523 451 C CB 1.655 29.292 27.740 -0.171 0.000 2.178 451 C HN 0.451 nan 8.230 nan 0.000 0.488 452 S N 1.078 116.631 115.700 -0.246 0.000 2.569 452 S HA 0.414 4.891 4.470 0.011 0.000 0.274 452 S C -0.130 174.226 174.600 -0.406 0.000 1.353 452 S CA -0.030 57.987 58.200 -0.305 0.000 1.023 452 S CB 0.474 63.528 63.200 -0.243 0.000 0.876 452 S HN 0.607 nan 8.310 nan 0.000 0.540 453 V N 2.654 122.199 119.914 -0.614 0.000 3.087 453 V HA 0.511 4.638 4.120 0.011 0.000 0.306 453 V C -1.422 174.149 176.094 -0.872 0.000 1.187 453 V CA -0.910 60.936 62.300 -0.758 0.000 0.999 453 V CB 2.726 33.994 31.823 -0.925 0.000 1.049 453 V HN 0.970 nan 8.190 nan 0.000 0.431 454 N N 2.219 120.615 118.700 -0.506 0.000 2.242 454 N HA 0.709 5.456 4.740 0.011 0.000 0.292 454 N C -1.471 173.998 175.510 -0.069 0.000 1.125 454 N CA -0.636 52.285 53.050 -0.214 0.000 0.783 454 N CB 2.048 40.467 38.487 -0.114 0.000 1.558 454 N HN 0.485 nan 8.380 nan 0.000 0.472 455 L N 1.034 122.294 121.223 0.062 0.000 2.343 455 L HA 0.532 4.879 4.340 0.011 0.000 0.275 455 L C 0.079 176.889 176.870 -0.100 0.000 1.056 455 L CA -0.631 54.177 54.840 -0.054 0.000 0.804 455 L CB 1.056 43.052 42.059 -0.106 0.000 1.203 455 L HN 0.312 nan 8.230 nan 0.000 0.440 456 K N 2.369 122.634 120.400 -0.226 0.000 2.316 456 K HA 0.581 4.907 4.320 0.011 0.000 0.251 456 K C -1.382 175.066 176.600 -0.253 0.000 0.934 456 K CA -0.552 55.678 56.287 -0.095 0.000 0.802 456 K CB 2.363 34.841 32.500 -0.037 0.000 1.171 456 K HN 0.191 nan 8.250 nan 0.000 0.426 457 F N -0.430 119.497 119.950 -0.038 0.000 2.561 457 F HA 0.675 5.208 4.527 0.010 0.000 0.321 457 F C 0.736 176.536 175.800 0.001 0.000 1.065 457 F CA -0.612 57.358 58.000 -0.049 0.000 0.934 457 F CB 2.489 41.425 39.000 -0.107 0.000 1.215 457 F HN 0.572 nan 8.300 nan 0.000 0.471 458 G N 0.220 109.153 108.800 0.220 0.000 2.673 458 G HA2 0.639 4.605 3.960 0.011 0.000 0.292 458 G HA3 0.639 4.605 3.960 0.011 0.000 0.292 458 G C -2.011 172.975 174.900 0.144 0.000 1.450 458 G CA -0.776 44.410 45.100 0.144 0.000 0.837 458 G HN 0.948 nan 8.290 nan 0.000 0.505 459 V N -1.857 118.121 119.914 0.106 0.000 3.188 459 V HA 0.715 4.841 4.120 0.011 0.000 0.305 459 V C -1.129 175.002 176.094 0.062 0.000 1.232 459 V CA -1.548 60.812 62.300 0.100 0.000 1.043 459 V CB 2.160 34.053 31.823 0.116 0.000 1.068 459 V HN 0.623 nan 8.190 nan 0.000 0.439 460 N N 1.365 120.104 118.700 0.064 0.000 2.419 460 N HA 0.665 5.411 4.740 0.011 0.000 0.277 460 N C -1.302 174.241 175.510 0.055 0.000 1.006 460 N CA -0.147 52.931 53.050 0.047 0.000 0.923 460 N CB 1.859 40.375 38.487 0.049 0.000 1.140 460 N HN 0.633 nan 8.380 nan 0.000 0.488 461 I N 1.586 122.168 120.570 0.020 0.000 2.378 461 I HA 0.280 4.456 4.170 0.011 0.000 0.291 461 I C 0.606 176.761 176.117 0.064 0.000 0.992 461 I CA -0.517 60.799 61.300 0.027 0.000 1.154 461 I CB 1.271 39.161 38.000 -0.183 0.000 1.315 461 I HN 0.223 nan 8.210 nan 0.000 0.448 462 R N 4.401 124.993 120.500 0.153 0.000 2.215 462 R HA 0.313 4.660 4.340 0.011 0.000 0.336 462 R C -0.390 176.022 176.300 0.186 0.000 0.996 462 R CA -0.558 55.630 56.100 0.146 0.000 0.847 462 R CB 0.575 30.967 30.300 0.155 0.000 1.127 462 R HN 0.667 nan 8.270 nan 0.000 0.465 463 D N 2.418 122.894 120.400 0.127 0.000 2.352 463 D HA -0.101 4.545 4.640 0.011 0.000 0.238 463 D C 0.916 177.289 176.300 0.121 0.000 1.286 463 D CA -0.188 53.886 54.000 0.124 0.000 0.923 463 D CB 0.782 41.624 40.800 0.070 0.000 1.146 463 D HN 0.396 nan 8.370 nan 0.000 0.471 464 L N 0.840 122.119 121.223 0.093 0.000 2.552 464 L HA 0.077 4.424 4.340 0.011 0.000 0.227 464 L C 0.625 177.532 176.870 0.063 0.000 1.146 464 L CA 1.335 56.218 54.840 0.072 0.000 0.858 464 L CB -0.358 41.727 42.059 0.042 0.000 0.969 464 L HN 0.417 nan 8.230 nan 0.000 0.451 465 D N -1.089 119.346 120.400 0.057 0.000 2.501 465 D HA 0.076 4.723 4.640 0.011 0.000 0.226 465 D C 0.141 176.468 176.300 0.045 0.000 1.198 465 D CA -0.080 53.946 54.000 0.044 0.000 0.830 465 D CB 0.160 40.980 40.800 0.033 0.000 1.014 465 D HN 0.095 nan 8.370 nan 0.000 0.496 466 N N -0.230 118.506 118.700 0.060 0.000 2.741 466 N HA -0.160 4.587 4.740 0.011 0.000 0.250 466 N C -0.814 174.724 175.510 0.046 0.000 1.115 466 N CA 0.370 53.453 53.050 0.057 0.000 0.724 466 N CB -1.007 37.505 38.487 0.043 0.000 1.090 466 N HN 0.052 nan 8.380 nan 0.000 0.558 467 V N 0.576 120.518 119.914 0.046 0.000 2.406 467 V HA 0.325 4.451 4.120 0.011 0.000 0.272 467 V C 0.744 176.860 176.094 0.036 0.000 1.043 467 V CA -0.297 62.023 62.300 0.033 0.000 0.915 467 V CB 1.669 33.507 31.823 0.025 0.000 0.988 467 V HN 0.122 nan 8.190 nan 0.000 0.466 468 T N 4.135 118.706 114.554 0.029 0.000 2.767 468 T HA 0.482 4.839 4.350 0.011 0.000 0.288 468 T C 0.111 174.818 174.700 0.012 0.000 0.963 468 T CA -0.202 61.915 62.100 0.028 0.000 1.019 468 T CB 0.991 69.877 68.868 0.031 0.000 0.923 468 T HN 0.737 nan 8.240 nan 0.000 0.468 469 T N 2.673 117.227 114.554 0.000 0.000 2.876 469 T HA 0.487 4.843 4.350 0.011 0.000 0.289 469 T C -0.078 174.612 174.700 -0.017 0.000 1.014 469 T CA -0.636 61.455 62.100 -0.015 0.000 0.986 469 T CB 1.645 70.491 68.868 -0.037 0.000 1.021 469 T HN 0.467 nan 8.240 nan 0.000 0.458 470 T N 2.304 116.852 114.554 -0.009 0.000 2.799 470 T HA 0.536 4.893 4.350 0.011 0.000 0.286 470 T C -0.301 174.393 174.700 -0.010 0.000 0.973 470 T CA -0.449 61.651 62.100 -0.000 0.000 1.035 470 T CB 0.920 69.795 68.868 0.012 0.000 0.932 470 T HN 0.304 nan 8.240 nan 0.000 0.469 471 V N 4.246 124.155 119.914 -0.009 0.000 2.384 471 V HA 0.396 4.523 4.120 0.011 0.000 0.287 471 V C 0.055 176.165 176.094 0.027 0.000 1.020 471 V CA -0.679 61.614 62.300 -0.012 0.000 0.850 471 V CB 1.535 33.328 31.823 -0.050 0.000 0.987 471 V HN 0.858 nan 8.190 nan 0.000 0.436 472 E N 2.080 122.300 120.200 0.034 0.000 2.281 472 E HA 0.638 4.994 4.350 0.011 0.000 0.262 472 E C -0.519 176.123 176.600 0.069 0.000 0.933 472 E CA -0.622 55.817 56.400 0.064 0.000 0.809 472 E CB 2.229 31.961 29.700 0.054 0.000 1.242 472 E HN 0.728 nan 8.360 nan 0.000 0.418 473 S N 0.305 116.069 115.700 0.108 0.000 2.713 473 S HA 0.331 4.807 4.470 0.011 0.000 0.283 473 S C -0.123 174.534 174.600 0.095 0.000 1.161 473 S CA -0.984 57.275 58.200 0.098 0.000 0.999 473 S CB 1.068 64.347 63.200 0.131 0.000 1.039 473 S HN 0.317 nan 8.310 nan 0.000 0.548 474 D N 0.837 121.285 120.400 0.079 0.000 2.384 474 D HA 0.493 5.139 4.640 0.011 0.000 0.244 474 D C 0.457 176.813 176.300 0.094 0.000 1.251 474 D CA 0.006 54.046 54.000 0.068 0.000 0.961 474 D CB 0.581 41.413 40.800 0.053 0.000 1.116 474 D HN 0.840 nan 8.370 nan 0.000 0.484 475 A N 0.406 123.269 122.820 0.071 0.000 2.386 475 A HA 0.388 4.714 4.320 0.011 0.000 0.248 475 A C 0.731 178.380 177.584 0.109 0.000 1.082 475 A CA -0.348 51.735 52.037 0.077 0.000 0.789 475 A CB 0.097 19.114 19.000 0.028 0.000 1.025 475 A HN 0.517 nan 8.150 nan 0.000 0.490 476 S N 2.146 117.939 115.700 0.154 0.000 2.641 476 S HA 0.221 4.698 4.470 0.011 0.000 0.261 476 S C 0.248 174.940 174.600 0.154 0.000 1.257 476 S CA -0.754 57.578 58.200 0.219 0.000 0.983 476 S CB 0.047 63.466 63.200 0.365 0.000 0.990 476 S HN 0.696 nan 8.310 nan 0.000 0.572 477 N N 2.678 121.506 118.700 0.213 0.000 2.453 477 N HA 0.322 5.069 4.740 0.011 0.000 0.253 477 N C -2.268 173.313 175.510 0.119 0.000 1.252 477 N CA -1.327 51.810 53.050 0.143 0.000 0.917 477 N CB -0.269 38.312 38.487 0.157 0.000 1.117 477 N HN 0.524 nan 8.380 nan 0.000 0.442 478 P HA 0.190 nan 4.420 nan 0.000 0.271 478 P C -0.846 176.488 177.300 0.056 0.000 1.233 478 P CA 0.080 63.150 63.100 -0.051 0.000 0.789 478 P CB 0.409 32.056 31.700 -0.088 0.000 0.951 479 F N -1.744 118.050 119.950 -0.260 0.000 2.842 479 F HA 0.584 5.117 4.527 0.010 0.000 0.319 479 F C -1.814 173.848 175.800 -0.230 0.000 1.159 479 F CA -1.326 56.529 58.000 -0.243 0.000 0.902 479 F CB 0.670 39.468 39.000 -0.336 0.000 1.311 479 F HN 0.332 nan 8.300 nan 0.000 0.453 480 V N -0.438 119.450 119.914 -0.043 0.000 2.925 480 V HA 0.912 5.038 4.120 0.011 0.000 0.311 480 V C -1.647 174.438 176.094 -0.015 0.000 1.104 480 V CA -1.089 61.127 62.300 -0.140 0.000 0.954 480 V CB 1.369 33.101 31.823 -0.152 0.000 1.022 480 V HN 0.970 nan 8.190 nan 0.000 0.427 481 V N 5.211 125.103 119.914 -0.036 0.000 2.384 481 V HA 0.582 4.708 4.120 0.011 0.000 0.287 481 V C 0.091 176.194 176.094 0.014 0.000 1.020 481 V CA -0.338 61.965 62.300 0.006 0.000 0.850 481 V CB 1.244 33.101 31.823 0.057 0.000 0.987 481 V HN 0.991 nan 8.190 nan 0.000 0.436 482 I N 1.892 122.485 120.570 0.039 0.000 2.648 482 I HA 0.653 4.829 4.170 0.011 0.000 0.304 482 I C 0.903 177.057 176.117 0.061 0.000 1.009 482 I CA -0.402 60.928 61.300 0.051 0.000 1.114 482 I CB 2.478 40.528 38.000 0.083 0.000 1.293 482 I HN 0.616 nan 8.210 nan 0.000 0.449 483 T N -0.604 113.979 114.554 0.048 0.000 3.040 483 T HA 0.242 4.598 4.350 0.011 0.000 0.250 483 T C 0.407 175.124 174.700 0.029 0.000 1.058 483 T CA -0.072 62.053 62.100 0.042 0.000 0.988 483 T CB -0.399 68.489 68.868 0.034 0.000 0.993 483 T HN 0.709 nan 8.240 nan 0.000 0.519 484 N N 0.570 119.286 118.700 0.026 0.000 2.636 484 N HA 0.131 4.878 4.740 0.011 0.000 0.261 484 N C -0.613 174.886 175.510 -0.019 0.000 1.195 484 N CA -0.520 52.525 53.050 -0.009 0.000 0.902 484 N CB 1.841 40.319 38.487 -0.016 0.000 1.627 484 N HN 0.098 nan 8.380 nan 0.000 0.491 485 E N 0.970 121.090 120.200 -0.134 0.000 2.495 485 E HA -0.037 4.320 4.350 0.011 0.000 0.204 485 E C 0.572 177.097 176.600 -0.126 0.000 1.163 485 E CA 0.385 56.611 56.400 -0.290 0.000 0.922 485 E CB -0.336 28.815 29.700 -0.914 0.000 0.918 485 E HN 0.453 nan 8.360 nan 0.000 0.537 486 C N -0.168 119.118 119.300 -0.023 0.000 2.611 486 C HA 0.031 4.497 4.460 0.011 0.000 0.282 486 C C 2.150 177.194 174.990 0.089 0.000 1.321 486 C CA -0.034 58.996 59.018 0.020 0.000 1.747 486 C CB -0.239 27.501 27.740 -0.001 0.000 2.124 486 C HN 0.475 nan 8.230 nan 0.000 0.531 487 Q N -0.978 118.884 119.800 0.103 0.000 2.398 487 Q HA -0.088 4.258 4.340 0.011 0.000 0.204 487 Q C 1.717 177.813 176.000 0.159 0.000 0.932 487 Q CA 0.482 56.347 55.803 0.104 0.000 0.916 487 Q CB -0.077 28.697 28.738 0.060 0.000 1.024 487 Q HN 0.767 nan 8.270 nan 0.000 0.504 488 W N 2.832 124.198 121.300 0.110 0.000 2.290 488 W HA -0.335 4.332 4.660 0.011 0.000 0.328 488 W C 2.008 178.656 176.519 0.215 0.000 1.272 488 W CA 2.435 59.891 57.345 0.186 0.000 1.262 488 W CB -0.121 29.542 29.460 0.338 0.000 1.151 488 W HN 0.207 nan 8.180 nan 0.000 0.473 489 E N -0.785 119.682 120.200 0.445 0.000 2.021 489 E HA -0.229 4.127 4.350 0.011 0.000 0.200 489 E C 2.414 179.182 176.600 0.281 0.000 1.015 489 E CA 2.075 58.711 56.400 0.393 0.000 0.824 489 E CB -1.103 28.819 29.700 0.370 0.000 0.762 489 E HN 0.317 nan 8.360 nan 0.000 0.454 490 G N -0.020 108.901 108.800 0.201 0.000 2.513 490 G HA2 -0.332 3.634 3.960 0.011 0.000 0.219 490 G HA3 -0.332 3.634 3.960 0.011 0.000 0.219 490 G C 1.763 176.631 174.900 -0.054 0.000 1.160 490 G CA 1.279 46.444 45.100 0.108 0.000 0.767 490 G HN 0.317 nan 8.290 nan 0.000 0.571 491 S N 1.136 116.770 115.700 -0.111 0.000 2.338 491 S HA 0.024 4.500 4.470 0.011 0.000 0.218 491 S C 2.840 177.248 174.600 -0.320 0.000 1.032 491 S CA 1.250 59.334 58.200 -0.193 0.000 0.999 491 S CB -0.618 62.481 63.200 -0.168 0.000 0.905 491 S HN 0.627 nan 8.310 nan 0.000 0.439 492 A N 1.523 124.033 122.820 -0.516 0.000 1.986 492 A HA -0.031 4.295 4.320 0.011 0.000 0.220 492 A C 2.258 179.464 177.584 -0.630 0.000 1.171 492 A CA 1.915 53.567 52.037 -0.642 0.000 0.640 492 A CB -1.425 16.813 19.000 -1.271 0.000 0.811 492 A HN 0.533 nan 8.150 nan 0.000 0.451 493 G N -0.660 107.667 108.800 -0.788 0.000 2.414 493 G HA2 -0.081 3.886 3.960 0.011 0.000 0.215 493 G HA3 -0.081 3.886 3.960 0.011 0.000 0.215 493 G C 1.520 176.095 174.900 -0.543 0.000 1.188 493 G CA 1.131 45.451 45.100 -1.301 0.000 0.783 493 G HN 0.312 nan 8.290 nan 0.000 0.537 494 V N 0.821 120.526 119.914 -0.348 0.000 2.282 494 V HA -0.191 3.936 4.120 0.011 0.000 0.249 494 V C 2.745 178.694 176.094 -0.242 0.000 1.057 494 V CA 1.833 63.990 62.300 -0.238 0.000 1.032 494 V CB -0.552 31.160 31.823 -0.184 0.000 0.645 494 V HN 0.330 nan 8.190 nan 0.000 0.447 495 L N -0.460 120.623 121.223 -0.233 0.000 2.017 495 L HA -0.139 4.207 4.340 0.011 0.000 0.208 495 L C 2.193 178.994 176.870 -0.115 0.000 1.073 495 L CA 2.000 56.751 54.840 -0.149 0.000 0.745 495 L CB -0.684 41.310 42.059 -0.109 0.000 0.894 495 L HN 0.343 nan 8.230 nan 0.000 0.432 496 L N -0.460 120.644 121.223 -0.199 0.000 2.056 496 L HA -0.194 4.152 4.340 0.011 0.000 0.207 496 L C 2.520 179.159 176.870 -0.385 0.000 1.078 496 L CA 1.890 56.531 54.840 -0.333 0.000 0.749 496 L CB -0.809 41.092 42.059 -0.263 0.000 0.901 496 L HN 0.304 nan 8.230 nan 0.000 0.433 497 K N -0.304 119.800 120.400 -0.493 0.000 2.026 497 K HA -0.273 4.054 4.320 0.011 0.000 0.208 497 K C 2.321 178.792 176.600 -0.216 0.000 1.048 497 K CA 1.907 57.807 56.287 -0.646 0.000 0.929 497 K CB -0.107 31.916 32.500 -0.794 0.000 0.713 497 K HN 0.339 nan 8.250 nan 0.000 0.439 498 K N 0.783 121.061 120.400 -0.203 0.000 2.002 498 K HA -0.195 4.131 4.320 0.011 0.000 0.209 498 K C 1.995 178.535 176.600 -0.101 0.000 1.048 498 K CA 2.014 58.227 56.287 -0.123 0.000 0.930 498 K CB -0.196 32.226 32.500 -0.130 0.000 0.714 498 K HN 0.156 nan 8.250 nan 0.000 0.438 499 D N -0.253 120.078 120.400 -0.115 0.000 2.144 499 D HA -0.144 4.502 4.640 0.011 0.000 0.199 499 D C 1.668 177.867 176.300 -0.169 0.000 0.984 499 D CA 1.259 55.206 54.000 -0.089 0.000 0.834 499 D CB 0.104 40.915 40.800 0.017 0.000 0.955 499 D HN 0.367 nan 8.370 nan 0.000 0.465 500 A N -0.077 122.568 122.820 -0.292 0.000 1.841 500 A HA -0.119 4.208 4.320 0.011 0.000 0.214 500 A C 2.024 179.314 177.584 -0.490 0.000 1.195 500 A CA 1.147 52.916 52.037 -0.447 0.000 0.611 500 A CB -0.937 17.705 19.000 -0.597 0.000 0.835 500 A HN 0.250 nan 8.150 nan 0.000 0.443 501 F N -1.164 118.689 119.950 -0.162 0.000 2.262 501 F HA 0.133 4.666 4.527 0.011 0.000 0.292 501 F C 0.595 176.329 175.800 -0.110 0.000 1.081 501 F CA 0.628 58.549 58.000 -0.132 0.000 1.355 501 F CB 0.044 38.941 39.000 -0.172 0.000 1.069 501 F HN 0.202 nan 8.300 nan 0.000 0.506 502 D N 1.006 121.439 120.400 0.057 0.000 3.205 502 D HA -0.166 4.480 4.640 0.011 0.000 0.227 502 D C 1.167 177.474 176.300 0.012 0.000 1.171 502 D CA 1.006 55.008 54.000 0.003 0.000 0.929 502 D CB -0.929 39.860 40.800 -0.018 0.000 0.900 502 D HN 0.687 nan 8.370 nan 0.000 0.404 503 G N 1.944 110.742 108.800 -0.004 0.000 2.180 503 G HA2 -0.339 3.627 3.960 0.011 0.000 0.263 503 G HA3 -0.339 3.627 3.960 0.011 0.000 0.263 503 G C 0.365 175.261 174.900 -0.007 0.000 0.989 503 G CA 1.142 46.230 45.100 -0.019 0.000 0.692 503 G HN 0.622 nan 8.290 nan 0.000 0.526 504 Q N -1.419 118.402 119.800 0.035 0.000 2.240 504 Q HA 0.693 5.039 4.340 0.011 0.000 0.260 504 Q C 1.279 177.271 176.000 -0.014 0.000 1.018 504 Q CA -0.871 54.958 55.803 0.044 0.000 0.898 504 Q CB 1.421 30.219 28.738 0.099 0.000 1.301 504 Q HN 0.204 nan 8.270 nan 0.000 0.469 505 L N -0.236 120.968 121.223 -0.032 0.000 2.425 505 L HA 0.188 4.535 4.340 0.011 0.000 0.215 505 L C 0.083 176.873 176.870 -0.132 0.000 1.065 505 L CA 0.800 55.532 54.840 -0.181 0.000 0.842 505 L CB 0.516 42.532 42.059 -0.073 0.000 1.033 505 L HN 0.583 nan 8.230 nan 0.000 0.474 506 E N 0.873 121.130 120.200 0.095 0.000 2.272 506 E HA 0.559 4.916 4.350 0.011 0.000 0.269 506 E C -1.047 175.665 176.600 0.186 0.000 0.877 506 E CA -0.449 56.063 56.400 0.187 0.000 0.755 506 E CB 2.965 32.769 29.700 0.174 0.000 1.192 506 E HN 0.097 nan 8.360 nan 0.000 0.422 507 I N -1.982 118.694 120.570 0.176 0.000 3.145 507 I HA 0.582 4.759 4.170 0.011 0.000 0.313 507 I C 0.149 176.280 176.117 0.024 0.000 1.122 507 I CA -1.032 60.288 61.300 0.034 0.000 0.987 507 I CB 2.029 39.938 38.000 -0.152 0.000 1.236 507 I HN 0.452 nan 8.210 nan 0.000 0.453 508 T N -1.130 113.423 114.554 -0.002 0.000 2.882 508 T HA 0.091 4.447 4.350 0.011 0.000 0.287 508 T C 0.781 175.516 174.700 0.059 0.000 1.014 508 T CA -0.375 61.748 62.100 0.038 0.000 1.049 508 T CB 1.315 70.197 68.868 0.024 0.000 1.001 508 T HN 0.928 nan 8.240 nan 0.000 0.525 509 W N 1.877 123.123 121.300 -0.090 0.000 2.333 509 W HA -0.167 4.499 4.660 0.010 0.000 0.316 509 W C 2.136 178.626 176.519 -0.048 0.000 1.215 509 W CA 1.435 58.717 57.345 -0.106 0.000 1.278 509 W CB -0.809 28.591 29.460 -0.099 0.000 1.154 509 W HN 0.919 nan 8.180 nan 0.000 0.486 510 A N 0.831 123.589 122.820 -0.105 0.000 1.892 510 A HA -0.372 3.954 4.320 0.011 0.000 0.218 510 A C 1.832 179.258 177.584 -0.264 0.000 1.188 510 A CA 2.632 54.527 52.037 -0.236 0.000 0.631 510 A CB -1.427 17.521 19.000 -0.086 0.000 0.822 510 A HN 0.515 nan 8.150 nan 0.000 0.447 511 Q N -1.017 118.680 119.800 -0.173 0.000 2.112 511 Q HA -0.202 4.145 4.340 0.011 0.000 0.206 511 Q C 1.671 177.513 176.000 -0.264 0.000 0.987 511 Q CA 2.380 58.075 55.803 -0.179 0.000 0.858 511 Q CB -0.636 28.021 28.738 -0.135 0.000 0.905 511 Q HN 0.632 nan 8.270 nan 0.000 0.420 512 F N 0.924 120.597 119.950 -0.463 0.000 2.039 512 F HA -0.115 4.418 4.527 0.010 0.000 0.294 512 F C 1.951 177.405 175.800 -0.577 0.000 1.130 512 F CA 1.957 59.615 58.000 -0.571 0.000 1.189 512 F CB -0.601 38.017 39.000 -0.638 0.000 0.983 512 F HN 0.251 nan 8.300 nan 0.000 0.471 513 I N -1.012 119.013 120.570 -0.909 0.000 2.454 513 I HA -0.232 3.945 4.170 0.011 0.000 0.254 513 I C 1.954 177.756 176.117 -0.526 0.000 1.156 513 I CA 1.461 62.235 61.300 -0.876 0.000 1.433 513 I CB -0.969 36.496 38.000 -0.892 0.000 1.082 513 I HN 0.150 nan 8.210 nan 0.000 0.432 514 N N 1.521 119.978 118.700 -0.405 0.000 2.104 514 N HA -0.136 4.610 4.740 0.011 0.000 0.190 514 N C 1.873 177.313 175.510 -0.117 0.000 1.024 514 N CA 2.180 55.103 53.050 -0.212 0.000 0.853 514 N CB -0.524 37.855 38.487 -0.180 0.000 1.008 514 N HN 0.472 nan 8.380 nan 0.000 0.424 515 T N 1.687 116.098 114.554 -0.238 0.000 2.737 515 T HA -0.074 4.282 4.350 0.011 0.000 0.265 515 T C 1.989 176.536 174.700 -0.255 0.000 1.038 515 T CA 0.489 62.467 62.100 -0.203 0.000 1.144 515 T CB -0.355 68.278 68.868 -0.391 0.000 0.866 515 T HN 0.086 nan 8.240 nan 0.000 0.434 516 L N 1.551 122.475 121.223 -0.498 0.000 1.989 516 L HA -0.130 4.216 4.340 0.011 0.000 0.211 516 L C 2.559 179.433 176.870 0.006 0.000 1.071 516 L CA 1.984 56.623 54.840 -0.336 0.000 0.749 516 L CB -0.996 40.689 42.059 -0.623 0.000 0.890 516 L HN 0.134 nan 8.230 nan 0.000 0.431 517 Q N 0.071 119.841 119.800 -0.050 0.000 2.096 517 Q HA -0.301 4.046 4.340 0.011 0.000 0.208 517 Q C 2.503 178.646 176.000 0.238 0.000 0.993 517 Q CA 2.505 58.364 55.803 0.094 0.000 0.862 517 Q CB -0.478 28.273 28.738 0.021 0.000 0.915 517 Q HN 0.546 nan 8.270 nan 0.000 0.416 518 R N -1.224 119.412 120.500 0.226 0.000 2.083 518 R HA -0.177 4.169 4.340 0.011 0.000 0.237 518 R C 2.192 178.645 176.300 0.254 0.000 1.137 518 R CA 1.837 58.090 56.100 0.256 0.000 0.951 518 R CB -0.413 30.042 30.300 0.259 0.000 0.851 518 R HN 0.593 nan 8.270 nan 0.000 0.434 519 H N -1.456 117.682 119.070 0.113 0.000 2.462 519 H HA -0.124 4.438 4.556 0.010 0.000 0.292 519 H C 1.802 177.280 175.328 0.249 0.000 1.049 519 H CA 1.128 57.261 56.048 0.142 0.000 1.334 519 H CB 0.000 29.829 29.762 0.112 0.000 1.404 519 H HN 0.261 nan 8.280 nan 0.000 0.544 520 F N 1.499 121.626 119.950 0.295 0.000 2.206 520 F HA -0.101 4.432 4.527 0.010 0.000 0.298 520 F C 2.034 177.962 175.800 0.212 0.000 1.090 520 F CA 0.794 58.963 58.000 0.282 0.000 1.323 520 F CB -0.192 38.975 39.000 0.278 0.000 1.028 520 F HN -0.038 nan 8.300 nan 0.000 0.492 521 L N -0.255 121.168 121.223 0.333 0.000 2.291 521 L HA -0.127 4.219 4.340 0.011 0.000 0.214 521 L C 2.211 179.130 176.870 0.082 0.000 1.120 521 L CA 0.722 55.691 54.840 0.216 0.000 0.799 521 L CB -0.499 41.706 42.059 0.243 0.000 0.925 521 L HN 0.205 nan 8.230 nan 0.000 0.446 522 I N -0.195 120.421 120.570 0.077 0.000 2.406 522 I HA -0.160 4.017 4.170 0.011 0.000 0.249 522 I C 2.766 178.903 176.117 0.032 0.000 1.122 522 I CA 0.831 62.153 61.300 0.037 0.000 1.431 522 I CB -0.263 37.739 38.000 0.003 0.000 1.087 522 I HN 0.163 nan 8.210 nan 0.000 0.424 523 A N 1.000 123.844 122.820 0.040 0.000 1.855 523 A HA -0.199 4.128 4.320 0.011 0.000 0.215 523 A C 2.275 179.711 177.584 -0.246 0.000 1.191 523 A CA 2.267 54.300 52.037 -0.006 0.000 0.613 523 A CB -1.233 17.813 19.000 0.077 0.000 0.829 523 A HN 0.473 nan 8.150 nan 0.000 0.442 524 T N -2.392 111.969 114.554 -0.323 0.000 3.227 524 T HA 0.127 4.483 4.350 0.011 0.000 0.257 524 T C 0.471 175.108 174.700 -0.105 0.000 1.162 524 T CA 0.657 62.593 62.100 -0.272 0.000 1.051 524 T CB -0.656 68.044 68.868 -0.280 0.000 0.953 524 T HN 0.519 nan 8.240 nan 0.000 0.535 525 K N 1.173 121.529 120.400 -0.074 0.000 3.071 525 K HA -0.197 4.130 4.320 0.011 0.000 0.262 525 K C -0.137 176.478 176.600 0.024 0.000 0.977 525 K CA 0.435 56.712 56.287 -0.017 0.000 0.721 525 K CB -1.428 31.057 32.500 -0.026 0.000 1.293 525 K HN 0.680 nan 8.250 nan 0.000 0.475 526 Q N 0.333 120.165 119.800 0.053 0.000 2.193 526 Q HA 0.203 4.550 4.340 0.011 0.000 0.246 526 Q C -0.285 175.765 176.000 0.083 0.000 0.959 526 Q CA -0.940 54.917 55.803 0.090 0.000 0.904 526 Q CB 1.070 29.898 28.738 0.151 0.000 1.238 526 Q HN 0.139 nan 8.270 nan 0.000 0.469 527 D N 0.582 121.031 120.400 0.082 0.000 2.425 527 D HA 0.037 4.683 4.640 0.011 0.000 0.247 527 D C -1.857 174.494 176.300 0.086 0.000 1.147 527 D CA -1.382 52.660 54.000 0.070 0.000 0.879 527 D CB 1.075 41.911 40.800 0.061 0.000 1.179 527 D HN 0.125 nan 8.370 nan 0.000 0.456 528 P HA -0.121 nan 4.420 nan 0.000 0.218 528 P C 1.015 178.372 177.300 0.095 0.000 1.149 528 P CA 0.524 63.683 63.100 0.097 0.000 0.817 528 P CB 0.311 32.062 31.700 0.085 0.000 0.785 529 V N -0.918 119.039 119.914 0.071 0.000 2.426 529 V HA 0.014 4.140 4.120 0.011 0.000 0.242 529 V C 1.081 177.207 176.094 0.053 0.000 1.036 529 V CA 1.235 63.569 62.300 0.056 0.000 1.044 529 V CB -0.638 31.207 31.823 0.037 0.000 0.688 529 V HN -0.013 nan 8.190 nan 0.000 0.462 530 R N 0.796 121.328 120.500 0.054 0.000 2.664 530 R HA 0.361 4.707 4.340 0.011 0.000 0.281 530 R C -2.756 173.586 176.300 0.070 0.000 1.383 530 R CA -1.499 54.633 56.100 0.052 0.000 1.563 530 R CB 0.717 31.039 30.300 0.037 0.000 1.131 530 R HN 0.356 nan 8.270 nan 0.000 0.599 531 P HA 0.062 nan 4.420 nan 0.000 0.275 531 P C 0.211 177.578 177.300 0.112 0.000 1.227 531 P CA -0.455 62.719 63.100 0.123 0.000 0.781 531 P CB 1.190 32.992 31.700 0.169 0.000 0.906 532 K N 2.602 123.072 120.400 0.115 0.000 2.057 532 K HA -0.080 4.246 4.320 0.011 0.000 0.207 532 K C 0.546 177.194 176.600 0.080 0.000 1.049 532 K CA 1.215 57.555 56.287 0.088 0.000 0.931 532 K CB 0.161 32.714 32.500 0.087 0.000 0.714 532 K HN 0.264 nan 8.250 nan 0.000 0.440 533 R N 0.569 121.151 120.500 0.136 0.000 2.810 533 R HA 0.244 4.591 4.340 0.011 0.000 0.280 533 R C -2.895 173.604 176.300 0.331 0.000 1.517 533 R CA -1.580 54.577 56.100 0.096 0.000 1.063 533 R CB 1.731 31.898 30.300 -0.221 0.000 1.275 533 R HN 0.045 nan 8.270 nan 0.000 0.464 534 P HA 0.229 nan 4.420 nan 0.000 0.283 534 P C -0.330 177.135 177.300 0.274 0.000 1.278 534 P CA -0.644 62.667 63.100 0.350 0.000 0.834 534 P CB 1.302 33.139 31.700 0.227 0.000 1.150 535 L N 0.955 122.228 121.223 0.084 0.000 2.559 535 L HA 0.031 4.378 4.340 0.011 0.000 0.274 535 L C 1.613 178.556 176.870 0.122 0.000 1.205 535 L CA 0.259 55.103 54.840 0.007 0.000 0.907 535 L CB -0.170 41.772 42.059 -0.195 0.000 1.153 535 L HN 0.526 nan 8.230 nan 0.000 0.490 536 S N 1.024 116.843 115.700 0.198 0.000 2.671 536 S HA 0.185 4.661 4.470 0.011 0.000 0.272 536 S C 1.244 175.945 174.600 0.167 0.000 1.174 536 S CA -0.183 58.145 58.200 0.213 0.000 1.004 536 S CB 1.408 64.821 63.200 0.355 0.000 1.077 536 S HN 0.698 nan 8.310 nan 0.000 0.553 537 S N -0.099 115.646 115.700 0.076 0.000 2.383 537 S HA -0.130 4.347 4.470 0.011 0.000 0.227 537 S C 1.630 176.261 174.600 0.052 0.000 1.026 537 S CA 0.926 59.120 58.200 -0.009 0.000 0.981 537 S CB -1.308 61.781 63.200 -0.185 0.000 0.818 537 S HN 0.762 nan 8.310 nan 0.000 0.472 538 Y N 2.634 123.073 120.300 0.231 0.000 2.114 538 Y HA -0.087 4.471 4.550 0.013 0.000 0.284 538 Y C 2.681 178.765 175.900 0.307 0.000 1.143 538 Y CA 1.307 59.562 58.100 0.257 0.000 1.135 538 Y CB -0.613 37.997 38.460 0.250 0.000 0.980 538 Y HN 0.205 nan 8.280 nan 0.000 0.499 539 D N 0.424 121.096 120.400 0.455 0.000 2.106 539 D HA -0.191 4.455 4.640 0.011 0.000 0.191 539 D C 2.252 178.785 176.300 0.388 0.000 0.997 539 D CA 1.442 55.687 54.000 0.408 0.000 0.834 539 D CB -0.597 40.399 40.800 0.326 0.000 0.956 539 D HN 0.300 nan 8.370 nan 0.000 0.448 540 L N 0.566 121.975 121.223 0.310 0.000 2.013 540 L HA -0.206 4.140 4.340 0.011 0.000 0.212 540 L C 2.580 179.734 176.870 0.472 0.000 1.073 540 L CA 1.320 56.377 54.840 0.362 0.000 0.753 540 L CB -0.523 41.714 42.059 0.297 0.000 0.890 540 L HN 0.035 nan 8.230 nan 0.000 0.432 541 K N -0.352 120.275 120.400 0.378 0.000 2.057 541 K HA -0.260 4.066 4.320 0.011 0.000 0.207 541 K C 2.317 179.129 176.600 0.354 0.000 1.049 541 K CA 1.613 58.082 56.287 0.303 0.000 0.931 541 K CB -0.318 32.330 32.500 0.247 0.000 0.714 541 K HN 0.171 nan 8.250 nan 0.000 0.440 542 Y N 1.508 122.006 120.300 0.329 0.000 2.081 542 Y HA -0.270 4.286 4.550 0.011 0.000 0.280 542 Y C 1.805 177.956 175.900 0.419 0.000 1.163 542 Y CA 1.970 60.285 58.100 0.358 0.000 1.135 542 Y CB -0.213 38.441 38.460 0.324 0.000 0.970 542 Y HN 0.025 nan 8.280 nan 0.000 0.498 543 I N 0.368 121.295 120.570 0.594 0.000 2.099 543 I HA -0.392 3.785 4.170 0.011 0.000 0.239 543 I C 2.644 179.110 176.117 0.580 0.000 1.066 543 I CA 2.071 63.761 61.300 0.650 0.000 1.324 543 I CB -0.648 37.704 38.000 0.587 0.000 1.037 543 I HN 0.353 nan 8.210 nan 0.000 0.401 544 Q N 0.139 120.214 119.800 0.459 0.000 2.234 544 Q HA -0.208 4.139 4.340 0.011 0.000 0.206 544 Q C 1.940 177.934 176.000 -0.010 0.000 0.980 544 Q CA 2.002 57.832 55.803 0.045 0.000 0.869 544 Q CB 0.061 28.467 28.738 -0.553 0.000 0.912 544 Q HN 0.470 nan 8.270 nan 0.000 0.436 545 T N -0.906 113.660 114.554 0.020 0.000 2.939 545 T HA -0.007 4.349 4.350 0.011 0.000 0.254 545 T C 1.169 175.688 174.700 -0.302 0.000 1.041 545 T CA 0.708 62.731 62.100 -0.128 0.000 1.142 545 T CB -0.105 68.695 68.868 -0.114 0.000 0.874 545 T HN 0.452 nan 8.240 nan 0.000 0.452 546 H N -0.915 117.899 119.070 -0.425 0.000 2.535 546 H HA 0.152 4.715 4.556 0.010 0.000 0.273 546 H C 0.879 175.586 175.328 -1.035 0.000 0.983 546 H CA 0.790 56.364 56.048 -0.791 0.000 1.238 546 H CB 0.269 29.314 29.762 -1.196 0.000 1.412 546 H HN 0.389 nan 8.280 nan 0.000 0.562 547 F N -1.301 118.494 119.950 -0.258 0.000 2.834 547 F HA 0.212 4.745 4.527 0.010 0.000 0.332 547 F C -0.098 175.178 175.800 -0.872 0.000 1.056 547 F CA -0.264 57.419 58.000 -0.527 0.000 1.178 547 F CB 0.699 39.381 39.000 -0.530 0.000 1.037 547 F HN -0.165 nan 8.300 nan 0.000 0.580 548 F N -0.417 119.554 119.950 0.035 0.000 2.532 548 F HA 0.511 5.044 4.527 0.010 0.000 0.321 548 F C 1.351 177.064 175.800 -0.146 0.000 1.089 548 F CA -1.264 56.694 58.000 -0.071 0.000 0.926 548 F CB 1.261 40.173 39.000 -0.146 0.000 1.168 548 F HN -0.100 nan 8.300 nan 0.000 0.459 549 G N 1.077 109.893 108.800 0.027 0.000 2.663 549 G HA2 -0.284 3.683 3.960 0.011 0.000 0.212 549 G HA3 -0.284 3.683 3.960 0.011 0.000 0.212 549 G C 0.935 175.778 174.900 -0.095 0.000 1.142 549 G CA 1.084 46.153 45.100 -0.052 0.000 0.762 549 G HN 0.869 nan 8.290 nan 0.000 0.551 550 N N -1.271 117.353 118.700 -0.126 0.000 2.901 550 N HA -0.163 4.583 4.740 0.011 0.000 0.248 550 N C 0.467 175.835 175.510 -0.237 0.000 1.044 550 N CA 0.713 53.631 53.050 -0.219 0.000 0.847 550 N CB -0.956 37.432 38.487 -0.165 0.000 1.127 550 N HN 0.578 nan 8.380 nan 0.000 0.562 551 R N 0.067 120.456 120.500 -0.185 0.000 2.577 551 R HA 0.326 4.673 4.340 0.011 0.000 0.269 551 R C 1.575 177.761 176.300 -0.190 0.000 1.084 551 R CA 0.362 56.379 56.100 -0.138 0.000 1.163 551 R CB 0.355 30.623 30.300 -0.053 0.000 1.100 551 R HN 0.287 nan 8.270 nan 0.000 0.547 552 S N 0.262 115.907 115.700 -0.092 0.000 2.614 552 S HA 0.249 4.725 4.470 0.011 0.000 0.230 552 S C 0.484 175.121 174.600 0.062 0.000 0.952 552 S CA -0.280 57.910 58.200 -0.017 0.000 0.949 552 S CB -0.185 63.018 63.200 0.005 0.000 0.786 552 S HN 0.403 nan 8.310 nan 0.000 0.478 553 I N 1.252 121.844 120.570 0.037 0.000 2.571 553 I HA 0.449 4.626 4.170 0.011 0.000 0.289 553 I C -1.510 174.648 176.117 0.068 0.000 1.115 553 I CA -0.963 60.375 61.300 0.065 0.000 1.045 553 I CB 2.096 40.132 38.000 0.060 0.000 1.238 553 I HN 0.058 nan 8.210 nan 0.000 0.424 554 I N 5.213 125.826 120.570 0.073 0.000 2.404 554 I HA 0.332 4.509 4.170 0.011 0.000 0.293 554 I C -0.114 176.156 176.117 0.256 0.000 0.992 554 I CA -0.276 61.069 61.300 0.075 0.000 1.149 554 I CB 1.277 39.127 38.000 -0.249 0.000 1.315 554 I HN 0.459 nan 8.210 nan 0.000 0.446 555 H N 3.049 122.228 119.070 0.182 0.000 2.525 555 H HA 0.298 4.861 4.556 0.010 0.000 0.340 555 H C 0.825 176.173 175.328 0.032 0.000 1.168 555 H CA -0.210 55.912 56.048 0.123 0.000 1.247 555 H CB 1.264 31.067 29.762 0.069 0.000 1.568 555 H HN 0.605 nan 8.280 nan 0.000 0.536 556 Q N 1.272 120.479 119.800 -0.988 0.000 2.062 556 Q HA -0.240 4.106 4.340 0.011 0.000 0.209 556 Q C 1.690 177.510 176.000 -0.299 0.000 0.996 556 Q CA 2.357 57.594 55.803 -0.944 0.000 0.859 556 Q CB -0.031 28.153 28.738 -0.924 0.000 0.920 556 Q HN 0.838 nan 8.270 nan 0.000 0.415 557 Q N -0.447 119.347 119.800 -0.010 0.000 2.291 557 Q HA -0.136 4.210 4.340 0.011 0.000 0.205 557 Q C 1.372 177.504 176.000 0.220 0.000 0.970 557 Q CA 1.089 56.986 55.803 0.157 0.000 0.876 557 Q CB 0.082 28.941 28.738 0.200 0.000 0.935 557 Q HN 0.556 nan 8.270 nan 0.000 0.455 558 D N 0.158 120.724 120.400 0.276 0.000 2.218 558 D HA -0.157 4.490 4.640 0.011 0.000 0.204 558 D C 1.462 177.956 176.300 0.323 0.000 0.976 558 D CA 0.707 54.866 54.000 0.266 0.000 0.853 558 D CB -0.180 40.839 40.800 0.365 0.000 0.939 558 D HN 0.178 nan 8.370 nan 0.000 0.481 559 F N 2.433 122.551 119.950 0.279 0.000 2.075 559 F HA -0.190 4.344 4.527 0.011 0.000 0.297 559 F C 1.868 177.906 175.800 0.396 0.000 1.113 559 F CA 1.434 59.677 58.000 0.405 0.000 1.218 559 F CB -0.060 39.137 39.000 0.330 0.000 0.984 559 F HN -0.180 nan 8.300 nan 0.000 0.472 560 D N 0.532 121.155 120.400 0.371 0.000 2.133 560 D HA -0.251 4.395 4.640 0.011 0.000 0.192 560 D C 2.045 178.450 176.300 0.175 0.000 1.001 560 D CA 2.023 56.180 54.000 0.261 0.000 0.844 560 D CB -0.377 40.549 40.800 0.209 0.000 0.944 560 D HN 0.419 nan 8.370 nan 0.000 0.447 561 K N -0.049 120.451 120.400 0.167 0.000 2.062 561 K HA -0.081 4.245 4.320 0.011 0.000 0.205 561 K C 2.088 178.801 176.600 0.188 0.000 1.051 561 K CA 0.410 56.797 56.287 0.166 0.000 0.941 561 K CB -0.345 32.249 32.500 0.156 0.000 0.719 561 K HN 0.052 nan 8.250 nan 0.000 0.440 562 F N 1.344 121.283 119.950 -0.020 0.000 2.065 562 F HA -0.273 4.260 4.527 0.010 0.000 0.298 562 F C 1.996 177.656 175.800 -0.233 0.000 1.112 562 F CA 1.532 59.345 58.000 -0.313 0.000 1.212 562 F CB -0.379 38.415 39.000 -0.343 0.000 0.975 562 F HN 0.202 nan 8.300 nan 0.000 0.476 563 W N 0.661 121.598 121.300 -0.605 0.000 2.425 563 W HA -0.128 4.539 4.660 0.011 0.000 0.277 563 W C 2.037 178.391 176.519 -0.275 0.000 1.231 563 W CA 1.538 58.551 57.345 -0.554 0.000 1.248 563 W CB -0.256 28.945 29.460 -0.431 0.000 1.117 563 W HN -0.120 nan 8.180 nan 0.000 0.568 564 V N -0.041 119.804 119.914 -0.115 0.000 2.392 564 V HA -0.324 3.802 4.120 0.011 0.000 0.249 564 V C 1.640 177.633 176.094 -0.168 0.000 1.059 564 V CA 2.518 64.769 62.300 -0.082 0.000 1.051 564 V CB -0.941 30.917 31.823 0.059 0.000 0.658 564 V HN 0.360 nan 8.190 nan 0.000 0.455 565 W N -1.145 119.948 121.300 -0.344 0.000 2.678 565 W HA 0.072 4.737 4.660 0.009 0.000 0.282 565 W C 2.148 178.317 176.519 -0.583 0.000 1.137 565 W CA 0.413 57.568 57.345 -0.317 0.000 1.515 565 W CB -0.339 29.127 29.460 0.010 0.000 1.101 565 W HN 0.186 nan 8.180 nan 0.000 0.564 566 F N 1.411 120.905 119.950 -0.760 0.000 2.171 566 F HA -0.021 4.512 4.527 0.010 0.000 0.300 566 F C 2.305 177.365 175.800 -1.233 0.000 1.090 566 F CA 2.400 59.773 58.000 -1.045 0.000 1.293 566 F CB -0.835 37.285 39.000 -1.466 0.000 1.013 566 F HN -0.038 nan 8.300 nan 0.000 0.486 567 G N 0.179 107.988 108.800 -1.652 0.000 2.440 567 G HA2 -0.256 3.710 3.960 0.011 0.000 0.218 567 G HA3 -0.256 3.710 3.960 0.011 0.000 0.218 567 G C 1.832 176.147 174.900 -0.975 0.000 1.154 567 G CA 0.734 44.609 45.100 -2.042 0.000 0.767 567 G HN 0.163 nan 8.290 nan 0.000 0.552 568 K N 1.313 121.177 120.400 -0.894 0.000 2.057 568 K HA -0.086 4.240 4.320 0.011 0.000 0.207 568 K C 3.032 179.136 176.600 -0.826 0.000 1.049 568 K CA 1.483 57.355 56.287 -0.692 0.000 0.931 568 K CB -0.847 31.265 32.500 -0.646 0.000 0.714 568 K HN 0.503 nan 8.250 nan 0.000 0.440 569 S N 1.073 116.024 115.700 -1.249 0.000 2.370 569 S HA -0.138 4.338 4.470 0.011 0.000 0.226 569 S C 2.151 176.204 174.600 -0.912 0.000 1.033 569 S CA 1.243 58.561 58.200 -1.469 0.000 1.011 569 S CB -0.322 61.555 63.200 -2.203 0.000 0.852 569 S HN 0.206 nan 8.310 nan 0.000 0.457 570 M N 0.891 119.997 119.600 -0.822 0.000 2.319 570 M HA -0.046 4.441 4.480 0.011 0.000 0.265 570 M C 2.678 178.631 176.300 -0.579 0.000 1.068 570 M CA 1.459 56.435 55.300 -0.541 0.000 1.118 570 M CB -0.384 32.098 32.600 -0.197 0.000 1.395 570 M HN 0.538 nan 8.290 nan 0.000 0.435 571 Q N 0.012 119.543 119.800 -0.448 0.000 2.119 571 Q HA -0.126 4.221 4.340 0.011 0.000 0.201 571 Q C 1.659 177.429 176.000 -0.382 0.000 0.972 571 Q CA 1.877 57.446 55.803 -0.390 0.000 0.847 571 Q CB 0.111 28.799 28.738 -0.084 0.000 0.903 571 Q HN 0.355 nan 8.270 nan 0.000 0.433 572 T N 1.056 115.398 114.554 -0.354 0.000 2.737 572 T HA -0.099 4.258 4.350 0.011 0.000 0.265 572 T C 1.718 176.265 174.700 -0.254 0.000 1.038 572 T CA 1.181 63.123 62.100 -0.264 0.000 1.144 572 T CB -0.188 68.511 68.868 -0.281 0.000 0.866 572 T HN 0.234 nan 8.240 nan 0.000 0.434 573 L N 0.463 121.495 121.223 -0.317 0.000 2.083 573 L HA -0.077 4.269 4.340 0.011 0.000 0.209 573 L C 2.803 179.439 176.870 -0.390 0.000 1.083 573 L CA 1.360 56.019 54.840 -0.301 0.000 0.752 573 L CB -0.375 41.444 42.059 -0.401 0.000 0.899 573 L HN 0.157 nan 8.230 nan 0.000 0.433 574 R N -1.155 118.959 120.500 -0.644 0.000 2.115 574 R HA -0.135 4.212 4.340 0.011 0.000 0.226 574 R C 1.738 177.518 176.300 -0.867 0.000 1.100 574 R CA 1.455 57.005 56.100 -0.918 0.000 0.980 574 R CB 0.025 29.370 30.300 -1.591 0.000 0.875 574 R HN 0.358 nan 8.270 nan 0.000 0.445 575 Y N -1.119 119.000 120.300 -0.300 0.000 2.589 575 Y HA 0.179 4.735 4.550 0.011 0.000 0.271 575 Y C 0.445 176.256 175.900 -0.148 0.000 1.107 575 Y CA -0.681 57.294 58.100 -0.209 0.000 1.273 575 Y CB 0.361 38.697 38.460 -0.207 0.000 1.266 575 Y HN 0.020 nan 8.280 nan 0.000 0.504 576 Q N 2.940 122.729 119.800 -0.018 0.000 2.244 576 Q HA 0.013 4.359 4.340 0.011 0.000 0.278 576 Q C 0.179 176.152 176.000 -0.044 0.000 1.093 576 Q CA -0.262 55.521 55.803 -0.033 0.000 0.916 576 Q CB 0.458 29.166 28.738 -0.050 0.000 1.159 576 Q HN 0.161 nan 8.270 nan 0.000 0.384 577 R N 3.468 123.923 120.500 -0.075 0.000 2.486 577 R HA -0.216 4.130 4.340 0.011 0.000 0.304 577 R C -0.369 175.815 176.300 -0.193 0.000 0.913 577 R CA 0.765 56.750 56.100 -0.192 0.000 1.124 577 R CB -0.001 30.113 30.300 -0.309 0.000 0.891 577 R HN 0.941 nan 8.270 nan 0.000 0.410 578 H N 1.718 120.833 119.070 0.075 0.000 4.123 578 H HA -0.225 4.338 4.556 0.011 0.000 0.146 578 H C 1.278 176.572 175.328 -0.055 0.000 0.800 578 H CA 1.392 57.459 56.048 0.031 0.000 1.256 578 H CB -1.084 28.628 29.762 -0.083 0.000 0.848 578 H HN 0.539 nan 8.280 nan 0.000 0.462 579 I N 0.326 120.931 120.570 0.059 0.000 2.179 579 I HA -0.210 3.967 4.170 0.011 0.000 0.242 579 I C 2.599 178.760 176.117 0.073 0.000 1.088 579 I CA 1.779 63.084 61.300 0.008 0.000 1.357 579 I CB -1.141 36.855 38.000 -0.007 0.000 1.051 579 I HN 0.293 nan 8.210 nan 0.000 0.409 580 S N 0.485 116.223 115.700 0.063 0.000 2.359 580 S HA -0.232 4.245 4.470 0.011 0.000 0.223 580 S C 2.142 176.868 174.600 0.209 0.000 1.039 580 S CA 2.606 60.873 58.200 0.112 0.000 1.042 580 S CB -0.325 62.894 63.200 0.032 0.000 0.915 580 S HN 0.497 nan 8.310 nan 0.000 0.439 581 T N 2.657 117.313 114.554 0.171 0.000 2.708 581 T HA -0.001 4.356 4.350 0.011 0.000 0.266 581 T C 1.777 176.552 174.700 0.125 0.000 1.037 581 T CA 1.515 63.726 62.100 0.185 0.000 1.146 581 T CB -0.433 68.604 68.868 0.281 0.000 0.865 581 T HN 0.317 nan 8.240 nan 0.000 0.435 582 L N -0.904 120.334 121.223 0.024 0.000 2.083 582 L HA -0.094 4.252 4.340 0.011 0.000 0.209 582 L C 2.398 179.295 176.870 0.046 0.000 1.083 582 L CA 1.360 56.173 54.840 -0.045 0.000 0.752 582 L CB -0.376 41.608 42.059 -0.125 0.000 0.899 582 L HN 0.429 nan 8.230 nan 0.000 0.433 583 W N 0.827 122.089 121.300 -0.062 0.000 2.418 583 W HA -0.150 4.516 4.660 0.011 0.000 0.292 583 W C 2.490 179.025 176.519 0.027 0.000 1.213 583 W CA 1.017 58.331 57.345 -0.051 0.000 1.283 583 W CB -0.044 29.391 29.460 -0.042 0.000 1.119 583 W HN 0.086 nan 8.180 nan 0.000 0.542 584 Q N -0.139 119.688 119.800 0.045 0.000 2.297 584 Q HA -0.155 4.191 4.340 0.011 0.000 0.204 584 Q C 1.836 177.770 176.000 -0.109 0.000 0.962 584 Q CA 1.073 56.815 55.803 -0.102 0.000 0.879 584 Q CB -0.086 28.728 28.738 0.128 0.000 0.947 584 Q HN 0.261 nan 8.270 nan 0.000 0.462 585 E N -0.785 119.391 120.200 -0.041 0.000 2.158 585 E HA -0.033 4.324 4.350 0.011 0.000 0.191 585 E C 1.335 177.928 176.600 -0.012 0.000 0.982 585 E CA 1.071 57.470 56.400 -0.001 0.000 0.823 585 E CB 0.456 30.187 29.700 0.052 0.000 0.766 585 E HN 0.484 nan 8.360 nan 0.000 0.468 586 G N 0.415 109.185 108.800 -0.050 0.000 2.192 586 G HA2 -0.222 3.744 3.960 0.011 0.000 0.193 586 G HA3 -0.222 3.744 3.960 0.011 0.000 0.193 586 G C 1.119 176.068 174.900 0.082 0.000 0.999 586 G CA 0.254 45.388 45.100 0.057 0.000 0.659 586 G HN 0.246 nan 8.290 nan 0.000 0.503 587 I N 0.646 121.230 120.570 0.024 0.000 2.179 587 I HA 0.055 4.231 4.170 0.011 0.000 0.242 587 I C 1.277 177.403 176.117 0.016 0.000 1.088 587 I CA 1.322 62.633 61.300 0.019 0.000 1.357 587 I CB -0.073 37.925 38.000 -0.004 0.000 1.051 587 I HN 0.164 nan 8.210 nan 0.000 0.409 588 I N -0.302 120.263 120.570 -0.009 0.000 2.321 588 I HA 0.020 4.196 4.170 0.011 0.000 0.291 588 I C 0.742 176.868 176.117 0.014 0.000 0.998 588 I CA -0.361 60.922 61.300 -0.029 0.000 1.227 588 I CB 1.424 39.341 38.000 -0.139 0.000 1.368 588 I HN 0.051 nan 8.210 nan 0.000 0.466 589 Y N 7.148 127.434 120.300 -0.024 0.000 2.070 589 Y HA 0.006 4.563 4.550 0.012 0.000 0.279 589 Y C 1.621 177.543 175.900 0.037 0.000 1.134 589 Y CA 1.916 59.984 58.100 -0.053 0.000 1.113 589 Y CB -0.086 38.367 38.460 -0.013 0.000 0.981 589 Y HN 0.747 nan 8.280 nan 0.000 0.487 590 G N -1.684 107.160 108.800 0.074 0.000 2.952 590 G HA2 -0.268 3.698 3.960 0.011 0.000 0.226 590 G HA3 -0.268 3.698 3.960 0.011 0.000 0.226 590 G C -0.827 174.107 174.900 0.057 0.000 1.462 590 G CA -0.209 44.841 45.100 -0.083 0.000 1.157 590 G HN 0.246 nan 8.290 nan 0.000 0.544 591 Y N 1.710 122.187 120.300 0.295 0.000 2.680 591 Y HA 0.632 5.188 4.550 0.011 0.000 0.356 591 Y C 0.943 176.736 175.900 -0.178 0.000 1.122 591 Y CA 0.708 58.765 58.100 -0.072 0.000 1.509 591 Y CB 0.376 38.749 38.460 -0.145 0.000 1.245 591 Y HN 0.598 nan 8.280 nan 0.000 0.513 592 M N 2.274 121.835 119.600 -0.066 0.000 2.365 592 M HA 0.550 5.037 4.480 0.011 0.000 0.288 592 M C -0.482 175.963 176.300 0.242 0.000 1.152 592 M CA -0.443 54.929 55.300 0.120 0.000 0.948 592 M CB 1.590 34.252 32.600 0.104 0.000 1.729 592 M HN 0.663 nan 8.290 nan 0.000 0.487 593 G N 2.476 111.500 108.800 0.374 0.000 2.580 593 G HA2 0.355 4.322 3.960 0.011 0.000 0.278 593 G HA3 0.355 4.322 3.960 0.011 0.000 0.278 593 G C 0.429 175.448 174.900 0.198 0.000 1.212 593 G CA -0.485 44.816 45.100 0.336 0.000 0.939 593 G HN 0.880 nan 8.290 nan 0.000 0.513 594 R N -0.289 120.291 120.500 0.133 0.000 2.113 594 R HA -0.161 4.185 4.340 0.011 0.000 0.231 594 R C 2.720 179.075 176.300 0.091 0.000 1.129 594 R CA 2.094 58.226 56.100 0.053 0.000 0.915 594 R CB -0.754 29.530 30.300 -0.027 0.000 0.837 594 R HN 0.651 nan 8.270 nan 0.000 0.430 595 Q N 0.286 120.134 119.800 0.080 0.000 2.376 595 Q HA -0.187 4.160 4.340 0.011 0.000 0.211 595 Q C 1.660 177.713 176.000 0.089 0.000 0.986 595 Q CA 1.608 57.456 55.803 0.076 0.000 0.886 595 Q CB -0.001 28.770 28.738 0.056 0.000 0.927 595 Q HN 0.372 nan 8.270 nan 0.000 0.457 596 E N -1.099 119.167 120.200 0.110 0.000 2.216 596 E HA -0.018 4.339 4.350 0.011 0.000 0.192 596 E C 1.814 178.457 176.600 0.073 0.000 0.973 596 E CA 0.428 56.886 56.400 0.098 0.000 0.851 596 E CB 0.133 29.906 29.700 0.123 0.000 0.804 596 E HN 0.080 nan 8.360 nan 0.000 0.477 597 V N 1.872 121.840 119.914 0.090 0.000 2.427 597 V HA -0.215 3.912 4.120 0.011 0.000 0.248 597 V C 1.658 177.795 176.094 0.072 0.000 1.051 597 V CA 1.517 63.862 62.300 0.075 0.000 1.048 597 V CB -0.496 31.420 31.823 0.155 0.000 0.666 597 V HN 0.272 nan 8.190 nan 0.000 0.456 598 N N 0.625 119.390 118.700 0.108 0.000 2.084 598 N HA -0.157 4.589 4.740 0.011 0.000 0.190 598 N C 1.560 177.098 175.510 0.047 0.000 1.030 598 N CA 1.726 54.827 53.050 0.085 0.000 0.849 598 N CB -0.427 38.123 38.487 0.106 0.000 1.012 598 N HN 0.488 nan 8.380 nan 0.000 0.423 599 D N 0.792 121.223 120.400 0.052 0.000 2.178 599 D HA -0.028 4.619 4.640 0.011 0.000 0.202 599 D C 1.697 178.020 176.300 0.038 0.000 0.974 599 D CA 0.695 54.722 54.000 0.045 0.000 0.841 599 D CB -0.153 40.680 40.800 0.055 0.000 0.953 599 D HN 0.220 nan 8.370 nan 0.000 0.478 600 A N 0.472 123.312 122.820 0.033 0.000 2.015 600 A HA -0.036 4.291 4.320 0.011 0.000 0.219 600 A C 2.064 179.624 177.584 -0.040 0.000 1.163 600 A CA 0.671 52.720 52.037 0.020 0.000 0.646 600 A CB -0.366 18.638 19.000 0.006 0.000 0.806 600 A HN 0.205 nan 8.150 nan 0.000 0.448 601 L N -0.381 120.819 121.223 -0.038 0.000 2.700 601 L HA 0.137 4.484 4.340 0.011 0.000 0.234 601 L C 0.538 177.395 176.870 -0.020 0.000 1.156 601 L CA -0.375 54.435 54.840 -0.050 0.000 0.946 601 L CB 0.083 42.108 42.059 -0.056 0.000 1.216 601 L HN 0.298 nan 8.230 nan 0.000 0.493 602 Q N 2.741 122.540 119.800 -0.002 0.000 2.257 602 Q HA -0.033 4.313 4.340 0.011 0.000 0.273 602 Q C 0.184 176.186 176.000 0.004 0.000 1.153 602 Q CA 0.174 55.982 55.803 0.007 0.000 0.922 602 Q CB -0.343 28.406 28.738 0.018 0.000 1.242 602 Q HN 0.484 nan 8.270 nan 0.000 0.409 603 N N 2.914 121.615 118.700 0.002 0.000 2.573 603 N HA -0.229 4.517 4.740 0.011 0.000 0.280 603 N C -1.433 174.079 175.510 0.004 0.000 1.187 603 N CA 0.791 53.844 53.050 0.004 0.000 0.717 603 N CB -0.786 37.706 38.487 0.008 0.000 0.899 603 N HN 0.600 nan 8.380 nan 0.000 0.546 604 Q N 0.285 120.086 119.800 0.001 0.000 2.399 604 Q HA 0.362 4.709 4.340 0.011 0.000 0.276 604 Q C -0.633 175.375 176.000 0.014 0.000 1.098 604 Q CA -0.789 55.015 55.803 0.002 0.000 0.827 604 Q CB 1.327 30.056 28.738 -0.014 0.000 1.386 604 Q HN 0.452 nan 8.270 nan 0.000 0.443 605 D N 2.559 122.970 120.400 0.019 0.000 2.533 605 D HA 0.080 4.727 4.640 0.011 0.000 0.236 605 D C -2.161 174.166 176.300 0.045 0.000 1.137 605 D CA -0.769 53.249 54.000 0.029 0.000 0.867 605 D CB -0.047 40.772 40.800 0.031 0.000 1.170 605 D HN 0.045 nan 8.370 nan 0.000 0.474 606 P HA 0.016 nan 4.420 nan 0.000 0.266 606 P C 0.965 178.323 177.300 0.098 0.000 1.180 606 P CA 0.846 63.989 63.100 0.071 0.000 0.765 606 P CB 0.463 32.196 31.700 0.055 0.000 0.806 607 G N 0.587 109.479 108.800 0.153 0.000 2.175 607 G HA2 -0.197 3.769 3.960 0.011 0.000 0.244 607 G HA3 -0.197 3.769 3.960 0.011 0.000 0.244 607 G C 0.189 175.254 174.900 0.274 0.000 0.982 607 G CA -0.021 45.190 45.100 0.185 0.000 0.641 607 G HN 0.615 nan 8.290 nan 0.000 0.527 608 T N 1.659 116.340 114.554 0.212 0.000 2.749 608 T HA 0.581 4.937 4.350 0.011 0.000 0.295 608 T C -0.229 174.602 174.700 0.219 0.000 0.936 608 T CA 0.453 62.637 62.100 0.139 0.000 1.060 608 T CB 0.363 69.243 68.868 0.019 0.000 0.904 608 T HN 0.875 nan 8.240 nan 0.000 0.500 609 F N 2.365 122.317 119.950 0.004 0.000 2.599 609 F HA 0.835 5.366 4.527 0.007 0.000 0.311 609 F C -1.192 174.549 175.800 -0.098 0.000 1.076 609 F CA -1.678 56.318 58.000 -0.007 0.000 0.937 609 F CB 1.383 40.376 39.000 -0.013 0.000 1.282 609 F HN 0.461 nan 8.300 nan 0.000 0.460 610 I N 3.996 124.520 120.570 -0.077 0.000 2.533 610 I HA 0.568 4.745 4.170 0.011 0.000 0.290 610 I C -1.504 174.658 176.117 0.075 0.000 1.056 610 I CA -0.990 60.213 61.300 -0.163 0.000 1.057 610 I CB 1.769 39.624 38.000 -0.242 0.000 1.240 610 I HN 0.724 nan 8.210 nan 0.000 0.423 611 I N 7.597 128.219 120.570 0.086 0.000 2.440 611 I HA 0.530 4.706 4.170 0.011 0.000 0.294 611 I C -0.060 176.119 176.117 0.103 0.000 0.995 611 I CA -0.449 60.920 61.300 0.115 0.000 1.306 611 I CB 1.201 39.235 38.000 0.056 0.000 1.407 611 I HN 0.603 nan 8.210 nan 0.000 0.501 612 R N 4.745 125.334 120.500 0.148 0.000 2.712 612 R HA 0.333 4.679 4.340 0.011 0.000 0.272 612 R C -2.052 174.381 176.300 0.222 0.000 1.032 612 R CA -0.717 55.480 56.100 0.162 0.000 0.874 612 R CB 0.871 31.301 30.300 0.217 0.000 1.256 612 R HN 0.251 nan 8.270 nan 0.000 0.468 613 F N 1.237 121.315 119.950 0.214 0.000 2.495 613 F HA 0.184 4.718 4.527 0.012 0.000 0.365 613 F C 1.408 177.335 175.800 0.211 0.000 1.090 613 F CA 0.608 58.654 58.000 0.077 0.000 1.235 613 F CB 1.144 40.144 39.000 -0.000 0.000 1.119 613 F HN 0.495 nan 8.300 nan 0.000 0.562 614 S N 2.684 118.596 115.700 0.353 0.000 2.510 614 S HA 0.066 4.543 4.470 0.011 0.000 0.279 614 S C 1.068 175.942 174.600 0.457 0.000 1.284 614 S CA -0.525 57.851 58.200 0.294 0.000 1.059 614 S CB 0.322 63.617 63.200 0.159 0.000 0.901 614 S HN 0.714 nan 8.310 nan 0.000 0.491 615 E N 3.573 123.962 120.200 0.315 0.000 2.274 615 E HA -0.054 4.302 4.350 0.011 0.000 0.194 615 E C 1.664 178.352 176.600 0.145 0.000 0.996 615 E CA 0.699 57.209 56.400 0.182 0.000 0.840 615 E CB 0.149 29.855 29.700 0.011 0.000 0.772 615 E HN 0.650 nan 8.360 nan 0.000 0.491 616 R N 0.116 120.710 120.500 0.158 0.000 2.307 616 R HA 0.150 4.496 4.340 0.011 0.000 0.200 616 R C 0.143 176.522 176.300 0.132 0.000 0.893 616 R CA 0.082 56.248 56.100 0.109 0.000 1.042 616 R CB 0.512 30.840 30.300 0.047 0.000 1.059 616 R HN -0.046 nan 8.270 nan 0.000 0.530 617 N N 2.190 120.980 118.700 0.150 0.000 2.904 617 N HA 0.170 4.917 4.740 0.011 0.000 0.257 617 N C -2.717 172.812 175.510 0.033 0.000 1.363 617 N CA -1.411 51.679 53.050 0.066 0.000 0.856 617 N CB 1.298 39.792 38.487 0.012 0.000 1.166 617 N HN 0.010 nan 8.380 nan 0.000 0.499 618 P HA -0.028 nan 4.420 nan 0.000 0.260 618 P C 0.952 178.010 177.300 -0.403 0.000 1.172 618 P CA 1.094 64.017 63.100 -0.295 0.000 0.760 618 P CB 0.553 32.133 31.700 -0.200 0.000 0.773 619 G N 2.347 110.782 108.800 -0.607 0.000 2.194 619 G HA2 -0.193 3.774 3.960 0.011 0.000 0.236 619 G HA3 -0.193 3.774 3.960 0.011 0.000 0.236 619 G C -0.057 174.569 174.900 -0.457 0.000 0.987 619 G CA -0.223 44.565 45.100 -0.521 0.000 0.635 619 G HN 0.615 nan 8.290 nan 0.000 0.520 620 Q N -0.742 118.836 119.800 -0.370 0.000 2.351 620 Q HA 0.748 5.094 4.340 0.011 0.000 0.273 620 Q C -0.684 175.076 176.000 -0.401 0.000 1.077 620 Q CA -0.905 54.669 55.803 -0.382 0.000 0.843 620 Q CB 1.612 30.235 28.738 -0.191 0.000 1.367 620 Q HN 0.212 nan 8.270 nan 0.000 0.449 621 F N -0.268 119.603 119.950 -0.131 0.000 2.403 621 F HA 0.644 5.178 4.527 0.012 0.000 0.326 621 F C 0.829 176.617 175.800 -0.020 0.000 1.081 621 F CA -0.620 57.297 58.000 -0.137 0.000 1.041 621 F CB 1.535 40.360 39.000 -0.291 0.000 1.234 621 F HN 0.541 nan 8.300 nan 0.000 0.503 622 G N 2.590 111.555 108.800 0.275 0.000 2.730 622 G HA2 0.590 4.556 3.960 0.011 0.000 0.291 622 G HA3 0.590 4.556 3.960 0.011 0.000 0.291 622 G C -1.115 173.973 174.900 0.314 0.000 1.456 622 G CA -0.536 44.716 45.100 0.252 0.000 0.996 622 G HN 0.542 nan 8.290 nan 0.000 0.528 623 I N 2.108 122.895 120.570 0.362 0.000 2.416 623 I HA 0.399 4.575 4.170 0.011 0.000 0.288 623 I C 0.754 177.109 176.117 0.397 0.000 1.051 623 I CA -0.327 61.160 61.300 0.313 0.000 1.375 623 I CB 1.655 39.712 38.000 0.096 0.000 1.407 623 I HN 0.479 nan 8.210 nan 0.000 0.516 624 A N 7.968 130.959 122.820 0.285 0.000 2.258 624 A HA 0.673 4.999 4.320 0.011 0.000 0.316 624 A C -0.840 176.840 177.584 0.159 0.000 1.279 624 A CA -0.336 51.739 52.037 0.063 0.000 0.876 624 A CB 0.195 19.225 19.000 0.049 0.000 1.170 624 A HN 0.710 nan 8.150 nan 0.000 0.520 625 Y N 0.277 120.590 120.300 0.021 0.000 2.638 625 Y HA 0.805 5.359 4.550 0.007 0.000 0.339 625 Y C -0.909 175.020 175.900 0.048 0.000 1.084 625 Y CA -1.743 56.433 58.100 0.126 0.000 1.068 625 Y CB 1.174 39.815 38.460 0.301 0.000 1.294 625 Y HN 0.393 nan 8.280 nan 0.000 0.480 626 I N 2.510 123.209 120.570 0.214 0.000 2.321 626 I HA 0.489 4.665 4.170 0.011 0.000 0.291 626 I C 0.671 176.904 176.117 0.194 0.000 0.998 626 I CA -0.662 60.685 61.300 0.079 0.000 1.227 626 I CB 1.314 39.354 38.000 0.066 0.000 1.368 626 I HN 0.955 nan 8.210 nan 0.000 0.466 627 G N 4.179 113.033 108.800 0.089 0.000 2.580 627 G HA2 0.365 4.331 3.960 0.011 0.000 0.278 627 G HA3 0.365 4.331 3.960 0.011 0.000 0.278 627 G C 0.869 175.816 174.900 0.079 0.000 1.212 627 G CA -0.469 44.717 45.100 0.143 0.000 0.939 627 G HN 0.409 nan 8.290 nan 0.000 0.513 628 V N 0.648 120.599 119.914 0.061 0.000 2.283 628 V HA -0.050 4.076 4.120 0.011 0.000 0.243 628 V C 1.677 177.783 176.094 0.021 0.000 1.039 628 V CA 1.810 64.127 62.300 0.029 0.000 1.016 628 V CB -0.793 31.035 31.823 0.009 0.000 0.650 628 V HN 0.846 nan 8.190 nan 0.000 0.449 629 E N 1.258 121.469 120.200 0.019 0.000 2.604 629 E HA -0.141 4.215 4.350 0.011 0.000 0.267 629 E C -0.387 176.219 176.600 0.011 0.000 0.970 629 E CA 0.462 56.869 56.400 0.013 0.000 0.956 629 E CB 0.267 29.974 29.700 0.013 0.000 0.939 629 E HN 0.190 nan 8.360 nan 0.000 0.465 630 M N 3.514 123.118 119.600 0.008 0.000 2.300 630 M HA 0.331 4.818 4.480 0.011 0.000 0.348 630 M C -1.961 174.343 176.300 0.006 0.000 1.151 630 M CA -2.352 52.952 55.300 0.007 0.000 1.046 630 M CB 0.745 33.349 32.600 0.006 0.000 1.647 630 M HN 0.548 nan 8.290 nan 0.000 0.451 631 P HA 0.391 nan 4.420 nan 0.000 0.275 631 P C -0.979 176.323 177.300 0.004 0.000 1.227 631 P CA -0.477 62.626 63.100 0.005 0.000 0.781 631 P CB 0.487 32.190 31.700 0.005 0.000 0.906 632 A N 4.029 126.852 122.820 0.005 0.000 2.524 632 A HA 0.295 4.621 4.320 0.011 0.000 0.250 632 A C 0.836 178.417 177.584 -0.006 0.000 1.078 632 A CA -0.114 51.926 52.037 0.004 0.000 0.761 632 A CB -0.186 18.820 19.000 0.010 0.000 1.012 632 A HN 0.751 nan 8.150 nan 0.000 0.500 633 R N 2.080 122.569 120.500 -0.019 0.000 2.930 633 R HA 0.763 5.110 4.340 0.011 0.000 0.257 633 R C -1.175 175.078 176.300 -0.077 0.000 1.107 633 R CA -0.973 55.107 56.100 -0.033 0.000 0.999 633 R CB 1.019 31.304 30.300 -0.025 0.000 1.209 633 R HN 0.459 nan 8.270 nan 0.000 0.486 634 I N 1.483 121.997 120.570 -0.093 0.000 2.395 634 I HA 0.246 4.423 4.170 0.011 0.000 0.289 634 I C -0.098 175.844 176.117 -0.291 0.000 1.023 634 I CA -0.388 60.799 61.300 -0.188 0.000 1.350 634 I CB 1.146 39.060 38.000 -0.142 0.000 1.409 634 I HN 0.441 nan 8.210 nan 0.000 0.507 635 K N 5.594 125.666 120.400 -0.547 0.000 2.324 635 K HA 0.512 4.838 4.320 0.011 0.000 0.253 635 K C -1.027 175.127 176.600 -0.744 0.000 0.932 635 K CA -0.851 55.073 56.287 -0.604 0.000 0.799 635 K CB 1.997 34.076 32.500 -0.701 0.000 1.154 635 K HN 0.505 nan 8.250 nan 0.000 0.425 636 H N 1.393 120.403 119.070 -0.100 0.000 2.472 636 H HA 0.244 4.808 4.556 0.013 0.000 0.338 636 H C -1.323 174.174 175.328 0.282 0.000 1.133 636 H CA -0.478 55.627 56.048 0.095 0.000 1.216 636 H CB 1.742 31.553 29.762 0.083 0.000 1.497 636 H HN 0.568 nan 8.280 nan 0.000 0.500 637 Y N 2.414 122.941 120.300 0.378 0.000 2.386 637 Y HA 0.248 4.804 4.550 0.011 0.000 0.334 637 Y C -1.628 174.435 175.900 0.272 0.000 1.002 637 Y CA -1.062 57.250 58.100 0.353 0.000 1.068 637 Y CB 1.075 39.833 38.460 0.496 0.000 1.203 637 Y HN 0.463 nan 8.280 nan 0.000 0.443 638 L N 7.988 128.904 121.223 -0.512 0.000 2.283 638 L HA 0.453 4.799 4.340 0.011 0.000 0.287 638 L C -0.631 175.794 176.870 -0.741 0.000 1.073 638 L CA -0.310 54.287 54.840 -0.405 0.000 0.822 638 L CB 0.722 42.648 42.059 -0.222 0.000 1.186 638 L HN 0.615 nan 8.230 nan 0.000 0.436 639 V N 6.484 126.199 119.914 -0.333 0.000 2.572 639 V HA 0.221 4.347 4.120 0.011 0.000 0.291 639 V C 0.066 176.055 176.094 -0.174 0.000 1.039 639 V CA 0.037 62.234 62.300 -0.171 0.000 1.055 639 V CB 0.903 32.766 31.823 0.067 0.000 0.969 639 V HN 0.929 nan 8.190 nan 0.000 0.482 640 Q N 7.138 126.851 119.800 -0.144 0.000 2.297 640 Q HA 0.480 4.827 4.340 0.011 0.000 0.268 640 Q C -1.996 173.964 176.000 -0.067 0.000 1.045 640 Q CA -1.984 53.762 55.803 -0.094 0.000 0.861 640 Q CB 1.928 30.628 28.738 -0.062 0.000 1.344 640 Q HN 0.569 nan 8.270 nan 0.000 0.452 641 P HA -0.140 nan 4.420 nan 0.000 0.278 641 P C -0.421 176.873 177.300 -0.009 0.000 1.366 641 P CA 1.117 64.195 63.100 -0.037 0.000 0.750 641 P CB 0.278 31.954 31.700 -0.041 0.000 1.271 642 N N -0.538 118.164 118.700 0.004 0.000 2.211 642 N HA 0.004 4.750 4.740 0.011 0.000 0.216 642 N C 0.808 176.359 175.510 0.067 0.000 1.240 642 N CA -0.032 53.040 53.050 0.037 0.000 0.895 642 N CB 0.380 38.895 38.487 0.047 0.000 1.102 642 N HN 0.067 nan 8.380 nan 0.000 0.498 643 D N 0.471 120.892 120.400 0.034 0.000 2.234 643 D HA 0.011 4.658 4.640 0.011 0.000 0.205 643 D C 0.911 177.269 176.300 0.096 0.000 0.962 643 D CA 1.263 55.300 54.000 0.061 0.000 0.855 643 D CB 0.182 40.746 40.800 -0.393 0.000 0.951 643 D HN 0.099 nan 8.370 nan 0.000 0.500 644 T N 0.093 114.673 114.554 0.043 0.000 3.040 644 T HA 0.357 4.714 4.350 0.011 0.000 0.266 644 T C 0.771 175.508 174.700 0.062 0.000 1.005 644 T CA -0.176 61.978 62.100 0.090 0.000 0.906 644 T CB 0.752 69.681 68.868 0.102 0.000 1.082 644 T HN 0.130 nan 8.240 nan 0.000 0.531 645 A N 1.461 124.308 122.820 0.046 0.000 2.567 645 A HA 0.496 4.823 4.320 0.011 0.000 0.236 645 A C 0.987 178.595 177.584 0.040 0.000 1.088 645 A CA 0.283 52.340 52.037 0.033 0.000 0.776 645 A CB -0.751 18.269 19.000 0.033 0.000 1.033 645 A HN 1.524 nan 8.150 nan 0.000 0.513 646 A N -0.791 122.045 122.820 0.027 0.000 1.758 646 A HA 0.240 4.567 4.320 0.011 0.000 0.226 646 A C 1.364 178.966 177.584 0.029 0.000 1.327 646 A CA 0.761 52.815 52.037 0.027 0.000 0.681 646 A CB -1.766 17.255 19.000 0.035 0.000 1.173 646 A HN 2.632 nan 8.150 nan 0.000 0.234 647 A N 2.725 125.555 122.820 0.017 0.000 2.159 647 A HA -0.233 4.093 4.320 0.011 0.000 0.222 647 A C 1.947 179.546 177.584 0.025 0.000 1.163 647 A CA 2.333 54.377 52.037 0.012 0.000 0.664 647 A CB -0.490 18.509 19.000 -0.000 0.000 0.803 647 A HN 1.029 nan 8.150 nan 0.000 0.470 648 K N 0.080 120.500 120.400 0.033 0.000 1.991 648 K HA -0.138 4.188 4.320 0.011 0.000 0.212 648 K C 1.193 177.830 176.600 0.061 0.000 1.049 648 K CA 1.506 57.819 56.287 0.043 0.000 0.932 648 K CB -0.212 32.311 32.500 0.039 0.000 0.717 648 K HN 0.470 nan 8.250 nan 0.000 0.441 649 K N 1.919 122.360 120.400 0.069 0.000 2.174 649 K HA 0.055 4.381 4.320 0.011 0.000 0.275 649 K C -0.654 176.012 176.600 0.109 0.000 1.015 649 K CA -0.265 56.079 56.287 0.095 0.000 0.933 649 K CB 1.096 33.658 32.500 0.103 0.000 1.025 649 K HN 0.196 nan 8.250 nan 0.000 0.463 650 T N 0.469 115.110 114.554 0.145 0.000 2.916 650 T HA 0.218 4.575 4.350 0.011 0.000 0.292 650 T C 0.787 175.633 174.700 0.243 0.000 1.055 650 T CA -0.867 61.334 62.100 0.169 0.000 1.009 650 T CB 0.836 69.809 68.868 0.175 0.000 1.118 650 T HN 0.528 nan 8.240 nan 0.000 0.497 651 F N 2.912 122.909 119.950 0.078 0.000 2.063 651 F HA -0.047 4.487 4.527 0.011 0.000 0.297 651 F C -0.692 175.189 175.800 0.136 0.000 1.099 651 F CA 1.962 60.010 58.000 0.079 0.000 1.220 651 F CB -1.201 37.789 39.000 -0.018 0.000 0.972 651 F HN 0.517 nan 8.300 nan 0.000 0.487 652 P HA -0.135 nan 4.420 nan 0.000 0.220 652 P C 0.957 178.236 177.300 -0.037 0.000 1.148 652 P CA 1.769 64.802 63.100 -0.112 0.000 0.803 652 P CB -0.130 31.549 31.700 -0.035 0.000 0.782 653 D N -0.320 120.119 120.400 0.066 0.000 2.085 653 D HA -0.133 4.513 4.640 0.011 0.000 0.199 653 D C 1.871 178.177 176.300 0.009 0.000 0.981 653 D CA 0.808 54.840 54.000 0.054 0.000 0.834 653 D CB -1.122 39.738 40.800 0.100 0.000 0.992 653 D HN 0.101 nan 8.370 nan 0.000 0.457 654 F N 1.955 121.867 119.950 -0.064 0.000 2.085 654 F HA -0.267 4.268 4.527 0.012 0.000 0.299 654 F C 2.237 178.001 175.800 -0.059 0.000 1.096 654 F CA 1.363 59.346 58.000 -0.028 0.000 1.227 654 F CB -0.468 38.566 39.000 0.057 0.000 0.983 654 F HN -0.106 nan 8.300 nan 0.000 0.482 655 L N 0.142 121.262 121.223 -0.171 0.000 1.990 655 L HA -0.285 4.061 4.340 0.011 0.000 0.213 655 L C 2.632 179.352 176.870 -0.250 0.000 1.072 655 L CA 1.960 56.633 54.840 -0.279 0.000 0.755 655 L CB -0.856 40.982 42.059 -0.368 0.000 0.889 655 L HN 0.388 nan 8.230 nan 0.000 0.432 656 S N -1.734 113.840 115.700 -0.210 0.000 2.603 656 S HA -0.080 4.396 4.470 0.011 0.000 0.229 656 S C 1.305 175.747 174.600 -0.265 0.000 0.972 656 S CA 0.434 58.525 58.200 -0.182 0.000 0.935 656 S CB -0.217 62.925 63.200 -0.098 0.000 0.769 656 S HN 0.469 nan 8.310 nan 0.000 0.536 657 E N 0.441 120.381 120.200 -0.434 0.000 2.472 657 E HA 0.093 4.450 4.350 0.011 0.000 0.196 657 E C -0.409 175.652 176.600 -0.898 0.000 1.033 657 E CA 0.091 56.124 56.400 -0.611 0.000 0.886 657 E CB 0.253 29.541 29.700 -0.686 0.000 0.944 657 E HN 0.620 nan 8.360 nan 0.000 0.492 658 H N -0.337 118.420 119.070 -0.522 0.000 2.587 658 H HA 0.207 4.769 4.556 0.009 0.000 0.325 658 H C 0.482 175.423 175.328 -0.645 0.000 1.012 658 H CA -0.452 55.184 56.048 -0.686 0.000 1.213 658 H CB 1.891 30.983 29.762 -1.118 0.000 1.431 658 H HN -0.066 nan 8.280 nan 0.000 0.492 659 S N 2.494 117.969 115.700 -0.376 0.000 2.493 659 S HA -0.165 4.311 4.470 0.011 0.000 0.243 659 S C 1.711 176.102 174.600 -0.349 0.000 0.991 659 S CA 1.102 59.129 58.200 -0.288 0.000 0.957 659 S CB 0.101 63.183 63.200 -0.198 0.000 0.756 659 S HN 0.573 nan 8.310 nan 0.000 0.521 660 Q N 0.046 119.474 119.800 -0.619 0.000 2.297 660 Q HA 0.120 4.467 4.340 0.011 0.000 0.204 660 Q C -0.056 175.624 176.000 -0.533 0.000 0.962 660 Q CA 0.677 56.075 55.803 -0.675 0.000 0.879 660 Q CB -0.095 27.974 28.738 -1.114 0.000 0.947 660 Q HN 0.582 nan 8.270 nan 0.000 0.462 661 F N -0.023 119.645 119.950 -0.471 0.000 2.309 661 F HA 0.216 4.747 4.527 0.007 0.000 0.366 661 F C 0.666 176.291 175.800 -0.292 0.000 1.104 661 F CA -1.094 56.538 58.000 -0.613 0.000 1.179 661 F CB 0.664 38.975 39.000 -1.149 0.000 1.437 661 F HN -0.200 nan 8.300 nan 0.000 0.528 662 V N 1.757 121.739 119.914 0.113 0.000 2.365 662 V HA -0.065 4.062 4.120 0.011 0.000 0.232 662 V C 0.260 176.357 176.094 0.005 0.000 1.065 662 V CA 0.670 62.994 62.300 0.040 0.000 1.054 662 V CB -0.163 31.708 31.823 0.079 0.000 0.685 662 V HN 0.598 nan 8.190 nan 0.000 0.480 663 N N 0.635 119.412 118.700 0.128 0.000 2.362 663 N HA 0.565 5.311 4.740 0.011 0.000 0.298 663 N C -0.990 174.433 175.510 -0.146 0.000 1.048 663 N CA -0.476 52.582 53.050 0.014 0.000 0.858 663 N CB 1.933 40.438 38.487 0.030 0.000 1.218 663 N HN 0.292 nan 8.380 nan 0.000 0.488 664 L N 0.917 121.916 121.223 -0.372 0.000 2.357 664 L HA 0.485 4.831 4.340 0.011 0.000 0.273 664 L C -0.893 175.693 176.870 -0.473 0.000 1.080 664 L CA -0.427 53.897 54.840 -0.859 0.000 0.803 664 L CB 0.713 42.379 42.059 -0.654 0.000 1.174 664 L HN 0.575 nan 8.230 nan 0.000 0.443 665 L N 5.025 125.924 121.223 -0.540 0.000 2.352 665 L HA 0.358 4.705 4.340 0.011 0.000 0.272 665 L C 0.083 176.839 176.870 -0.191 0.000 1.109 665 L CA -0.126 54.467 54.840 -0.413 0.000 0.952 665 L CB 0.545 42.161 42.059 -0.738 0.000 1.314 665 L HN 0.745 nan 8.230 nan 0.000 0.427 666 Q N 2.579 122.396 119.800 0.027 0.000 2.354 666 Q HA 0.024 4.371 4.340 0.011 0.000 0.244 666 Q C -0.824 175.485 176.000 0.515 0.000 0.969 666 Q CA -0.374 55.557 55.803 0.213 0.000 0.885 666 Q CB 1.272 30.071 28.738 0.102 0.000 1.241 666 Q HN 0.564 nan 8.270 nan 0.000 0.461 667 W N 5.237 126.688 121.300 0.251 0.000 2.360 667 W HA 0.256 4.921 4.660 0.008 0.000 0.344 667 W C -1.413 175.112 176.519 0.010 0.000 1.025 667 W CA -0.387 57.028 57.345 0.116 0.000 1.480 667 W CB 0.709 30.226 29.460 0.096 0.000 1.350 667 W HN 0.565 nan 8.180 nan 0.000 0.382 668 T N 3.912 118.332 114.554 -0.224 0.000 2.887 668 T HA 0.416 4.772 4.350 0.011 0.000 0.288 668 T C 0.262 174.744 174.700 -0.362 0.000 1.021 668 T CA -0.575 61.391 62.100 -0.223 0.000 1.000 668 T CB 1.620 70.433 68.868 -0.092 0.000 1.034 668 T HN 0.366 nan 8.240 nan 0.000 0.467 669 K N 1.884 122.130 120.400 -0.257 0.000 2.218 669 K HA 0.493 4.819 4.320 0.011 0.000 0.276 669 K C -0.166 176.341 176.600 -0.156 0.000 1.022 669 K CA -0.517 55.634 56.287 -0.227 0.000 0.946 669 K CB 0.111 32.524 32.500 -0.144 0.000 1.000 669 K HN 0.681 nan 8.250 nan 0.000 0.468 670 D N -0.183 120.132 120.400 -0.143 0.000 2.560 670 D HA 0.302 4.948 4.640 0.011 0.000 0.277 670 D C 1.512 177.774 176.300 -0.064 0.000 1.194 670 D CA -0.117 53.826 54.000 -0.095 0.000 1.092 670 D CB 0.509 41.254 40.800 -0.092 0.000 1.169 670 D HN 0.484 nan 8.370 nan 0.000 0.607 671 T N 0.679 115.205 114.554 -0.047 0.000 2.635 671 T HA -0.135 4.221 4.350 0.011 0.000 0.267 671 T C 0.836 175.518 174.700 -0.030 0.000 1.040 671 T CA 1.130 63.210 62.100 -0.033 0.000 1.156 671 T CB -0.250 68.603 68.868 -0.025 0.000 0.863 671 T HN 0.238 nan 8.240 nan 0.000 0.430 672 N N 0.902 119.584 118.700 -0.031 0.000 2.994 672 N HA 0.334 5.080 4.740 0.011 0.000 0.306 672 N C 1.242 176.734 175.510 -0.030 0.000 1.348 672 N CA 0.510 53.545 53.050 -0.024 0.000 1.109 672 N CB 0.134 38.611 38.487 -0.017 0.000 1.415 672 N HN 0.533 nan 8.380 nan 0.000 0.529 673 G N 0.707 109.485 108.800 -0.037 0.000 2.284 673 G HA2 -0.396 3.570 3.960 0.011 0.000 0.268 673 G HA3 -0.396 3.570 3.960 0.011 0.000 0.268 673 G C 0.561 175.417 174.900 -0.073 0.000 0.980 673 G CA 0.411 45.485 45.100 -0.044 0.000 0.631 673 G HN 0.717 nan 8.290 nan 0.000 0.548 674 A N 1.412 124.185 122.820 -0.079 0.000 2.625 674 A HA 0.443 4.770 4.320 0.011 0.000 0.289 674 A C -1.529 175.906 177.584 -0.249 0.000 1.411 674 A CA 0.439 52.404 52.037 -0.119 0.000 1.035 674 A CB -0.270 18.678 19.000 -0.087 0.000 0.992 674 A HN 0.331 nan 8.150 nan 0.000 0.580 675 P HA 0.273 nan 4.420 nan 0.000 0.276 675 P C 0.199 176.828 177.300 -1.118 0.000 1.235 675 P CA 0.009 62.632 63.100 -0.794 0.000 0.772 675 P CB 0.826 31.917 31.700 -1.014 0.000 0.871 676 R N 2.469 122.426 120.500 -0.906 0.000 3.315 676 R HA 0.579 4.925 4.340 0.011 0.000 0.239 676 R C -1.062 174.983 176.300 -0.425 0.000 1.532 676 R CA -0.874 54.824 56.100 -0.669 0.000 1.033 676 R CB 0.935 31.076 30.300 -0.264 0.000 1.586 676 R HN 0.184 nan 8.270 nan 0.000 0.512 677 F N 0.774 120.690 119.950 -0.057 0.000 2.382 677 F HA 0.561 5.095 4.527 0.013 0.000 0.361 677 F C -0.274 175.521 175.800 -0.009 0.000 1.109 677 F CA -0.793 57.231 58.000 0.041 0.000 1.031 677 F CB 2.042 41.094 39.000 0.085 0.000 1.234 677 F HN 0.380 nan 8.300 nan 0.000 0.445 678 L N 3.751 125.095 121.223 0.202 0.000 2.325 678 L HA 0.533 4.880 4.340 0.011 0.000 0.281 678 L C -0.024 176.874 176.870 0.047 0.000 1.004 678 L CA -1.278 53.613 54.840 0.085 0.000 0.823 678 L CB 1.169 43.253 42.059 0.041 0.000 1.236 678 L HN 0.559 nan 8.230 nan 0.000 0.415 679 K N 5.097 125.505 120.400 0.013 0.000 2.250 679 K HA 0.432 4.758 4.320 0.011 0.000 0.277 679 K C -0.393 176.208 176.600 0.001 0.000 1.091 679 K CA 0.280 56.553 56.287 -0.022 0.000 1.046 679 K CB -0.082 32.408 32.500 -0.017 0.000 0.982 679 K HN 0.651 nan 8.250 nan 0.000 0.429 680 L N 1.219 122.436 121.223 -0.009 0.000 2.472 680 L HA 0.290 4.636 4.340 0.011 0.000 0.256 680 L C 0.346 177.251 176.870 0.058 0.000 1.111 680 L CA -0.963 53.897 54.840 0.034 0.000 0.800 680 L CB 0.604 42.681 42.059 0.030 0.000 1.286 680 L HN 0.563 nan 8.230 nan 0.000 0.479 681 H N 0.101 119.180 119.070 0.016 0.000 2.488 681 H HA 0.117 4.676 4.556 0.005 0.000 0.322 681 H C 0.753 176.121 175.328 0.066 0.000 1.078 681 H CA -0.352 55.720 56.048 0.040 0.000 1.260 681 H CB 1.152 30.933 29.762 0.032 0.000 1.425 681 H HN 0.455 nan 8.280 nan 0.000 0.471 682 K N 3.320 123.518 120.400 -0.338 0.000 2.128 682 K HA -0.372 3.955 4.320 0.011 0.000 0.220 682 K C 0.523 177.112 176.600 -0.018 0.000 1.049 682 K CA 2.643 58.865 56.287 -0.109 0.000 0.948 682 K CB -0.138 32.274 32.500 -0.147 0.000 0.742 682 K HN 0.771 nan 8.250 nan 0.000 0.465 683 D N -0.496 119.942 120.400 0.064 0.000 2.149 683 D HA -0.084 4.562 4.640 0.011 0.000 0.201 683 D C 1.906 178.311 176.300 0.175 0.000 0.972 683 D CA 1.433 55.553 54.000 0.200 0.000 0.835 683 D CB -0.318 40.668 40.800 0.311 0.000 0.966 683 D HN 0.379 nan 8.370 nan 0.000 0.476 684 T N 1.101 115.784 114.554 0.215 0.000 2.643 684 T HA -0.118 4.238 4.350 0.011 0.000 0.264 684 T C 2.093 176.850 174.700 0.094 0.000 1.045 684 T CA 1.690 63.868 62.100 0.130 0.000 1.155 684 T CB -0.282 68.663 68.868 0.129 0.000 0.863 684 T HN 0.178 nan 8.240 nan 0.000 0.420 685 A N 1.124 123.995 122.820 0.085 0.000 1.883 685 A HA 0.026 4.353 4.320 0.011 0.000 0.217 685 A C 1.992 179.632 177.584 0.093 0.000 1.186 685 A CA 1.222 53.301 52.037 0.070 0.000 0.624 685 A CB -0.892 18.134 19.000 0.043 0.000 0.822 685 A HN 0.510 nan 8.150 nan 0.000 0.444 686 L N 0.511 121.793 121.223 0.098 0.000 2.762 686 L HA 0.009 4.355 4.340 0.011 0.000 0.250 686 L C 2.258 179.220 176.870 0.152 0.000 1.160 686 L CA 0.030 54.952 54.840 0.137 0.000 0.951 686 L CB -0.870 41.246 42.059 0.095 0.000 1.148 686 L HN 0.546 nan 8.230 nan 0.000 0.424 687 G N 0.799 109.667 108.800 0.113 0.000 2.759 687 G HA2 -0.449 3.518 3.960 0.011 0.000 0.224 687 G HA3 -0.449 3.518 3.960 0.011 0.000 0.224 687 G C 1.660 176.579 174.900 0.032 0.000 1.173 687 G CA 1.548 46.689 45.100 0.070 0.000 0.770 687 G HN 0.576 nan 8.290 nan 0.000 0.626 688 S N -0.865 114.838 115.700 0.005 0.000 2.486 688 S HA 0.262 4.739 4.470 0.011 0.000 0.220 688 S C 1.659 176.104 174.600 -0.259 0.000 1.011 688 S CA 0.103 58.213 58.200 -0.150 0.000 0.921 688 S CB -0.140 62.908 63.200 -0.253 0.000 0.785 688 S HN 0.200 nan 8.310 nan 0.000 0.517 689 F N 2.800 122.714 119.950 -0.060 0.000 2.731 689 F HA 0.544 5.077 4.527 0.010 0.000 0.304 689 F C 1.397 177.173 175.800 -0.039 0.000 1.133 689 F CA -0.427 57.523 58.000 -0.083 0.000 1.380 689 F CB -0.454 38.485 39.000 -0.101 0.000 1.079 689 F HN 0.237 nan 8.300 nan 0.000 0.550 690 A N 1.514 124.387 122.820 0.087 0.000 2.406 690 A HA 0.321 4.647 4.320 0.011 0.000 0.243 690 A C -1.880 175.725 177.584 0.035 0.000 1.082 690 A CA -1.021 51.052 52.037 0.060 0.000 0.786 690 A CB -0.523 18.501 19.000 0.039 0.000 1.029 690 A HN 0.045 nan 8.150 nan 0.000 0.495 691 P HA 0.179 nan 4.420 nan 0.000 0.266 691 P C -0.436 176.867 177.300 0.005 0.000 1.586 691 P CA -0.305 62.804 63.100 0.015 0.000 1.088 691 P CB 0.169 31.872 31.700 0.004 0.000 1.584 692 K N 3.407 123.807 120.400 0.001 0.000 2.494 692 K HA 0.031 4.357 4.320 0.011 0.000 0.273 692 K C 0.238 176.835 176.600 -0.005 0.000 0.970 692 K CA 0.065 56.349 56.287 -0.005 0.000 0.963 692 K CB 0.588 33.082 32.500 -0.011 0.000 0.913 692 K HN 0.357 nan 8.250 nan 0.000 0.502 693 R N 1.260 121.756 120.500 -0.007 0.000 2.787 693 R HA 0.233 4.579 4.340 0.011 0.000 0.271 693 R C 0.482 176.777 176.300 -0.008 0.000 0.993 693 R CA -0.784 55.312 56.100 -0.008 0.000 0.993 693 R CB 1.766 32.061 30.300 -0.009 0.000 1.155 693 R HN 0.710 nan 8.270 nan 0.000 0.486 694 T N 0.604 115.154 114.554 -0.007 0.000 3.440 694 T HA 0.163 4.519 4.350 0.011 0.000 0.209 694 T C 0.333 175.029 174.700 -0.008 0.000 0.906 694 T CA 0.181 62.277 62.100 -0.007 0.000 1.757 694 T CB -0.124 68.740 68.868 -0.006 0.000 1.568 694 T HN 0.672 nan 8.240 nan 0.000 0.454 695 A N 3.269 126.084 122.820 -0.008 0.000 2.425 695 A HA 0.508 4.834 4.320 0.011 0.000 0.249 695 A C -1.725 175.853 177.584 -0.010 0.000 1.084 695 A CA -1.183 50.849 52.037 -0.008 0.000 0.781 695 A CB -0.642 18.353 19.000 -0.008 0.000 1.019 695 A HN 0.466 nan 8.150 nan 0.000 0.490 696 P HA 0.071 nan 4.420 nan 0.000 0.270 696 P C -0.282 177.010 177.300 -0.012 0.000 1.216 696 P CA -0.217 62.876 63.100 -0.011 0.000 0.788 696 P CB 0.164 31.858 31.700 -0.010 0.000 0.883 697 V N 2.536 122.442 119.914 -0.013 0.000 2.585 697 V HA 0.056 4.183 4.120 0.011 0.000 0.296 697 V C -1.591 174.495 176.094 -0.014 0.000 1.035 697 V CA -0.751 61.541 62.300 -0.015 0.000 1.084 697 V CB -0.644 31.169 31.823 -0.016 0.000 0.953 697 V HN 0.622 nan 8.190 nan 0.000 0.483 698 P HA 0.279 nan 4.420 nan 0.000 0.272 698 P C 0.265 177.557 177.300 -0.014 0.000 1.223 698 P CA -0.181 62.911 63.100 -0.013 0.000 0.784 698 P CB 0.998 32.690 31.700 -0.014 0.000 0.923 699 V N 1.681 121.588 119.914 -0.012 0.000 3.945 699 V HA 0.201 4.327 4.120 0.011 0.000 0.196 699 V C 1.956 178.043 176.094 -0.012 0.000 1.110 699 V CA 0.966 63.259 62.300 -0.012 0.000 1.411 699 V CB -1.292 30.524 31.823 -0.011 0.000 1.707 699 V HN 0.678 nan 8.190 nan 0.000 0.477 700 G N 0.244 109.038 108.800 -0.011 0.000 3.094 700 G HA2 0.377 4.344 3.960 0.011 0.000 0.208 700 G HA3 0.377 4.344 3.960 0.011 0.000 0.208 700 G C 0.395 175.289 174.900 -0.010 0.000 1.189 700 G CA 0.781 45.875 45.100 -0.010 0.000 0.856 700 G HN 0.679 nan 8.290 nan 0.000 0.510 704 P HA 0.327 nan 4.420 nan 0.000 0.276 704 P C -0.802 176.476 177.300 -0.037 0.000 1.244 704 P CA -0.426 62.657 63.100 -0.030 0.000 0.801 704 P CB 0.641 32.324 31.700 -0.029 0.000 1.006 705 L N 2.437 123.636 121.223 -0.041 0.000 2.367 705 L HA 0.091 4.438 4.340 0.011 0.000 0.275 705 L C 1.511 178.341 176.870 -0.066 0.000 1.129 705 L CA -0.040 54.770 54.840 -0.050 0.000 0.839 705 L CB -0.048 41.982 42.059 -0.049 0.000 1.133 705 L HN 0.655 nan 8.230 nan 0.000 0.453 706 N N 0.686 119.341 118.700 -0.075 0.000 2.857 706 N HA -0.223 4.523 4.740 0.011 0.000 0.242 706 N C -0.022 175.429 175.510 -0.098 0.000 0.983 706 N CA 1.307 54.296 53.050 -0.102 0.000 0.934 706 N CB -0.224 38.185 38.487 -0.130 0.000 1.115 706 N HN 0.709 nan 8.380 nan 0.000 0.593 707 S N 0.000 115.657 115.700 -0.072 0.000 2.498 707 S HA 0.000 4.476 4.470 0.011 0.000 0.327 707 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 707 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 707 S HN 0.000 nan 8.310 nan 0.000 0.517