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 1yqy_1_A DATA FIRST_RESID 265 DATA SEQUENCE LSRYEKWEKI KQHYQHWSDS LSEEGRGLLK KLQIPIEPKK DDIIHSLSQE DATA SEQUENCE EKELLKRIQI DSSDFLSTEE KEFLKKLQID IRDSLSEEEK ELLNRIQVDS DATA SEQUENCE SNPLSEKEKE FLKKLKLDIQ PYDINQRLQD TGGLIDSPSI NLDVRKQYKR DATA SEQUENCE DIQNIDALLH QSIGSTLYNK IYLYENMNIN NLTATLGADL VDSTDNTKIN DATA SEQUENCE RGIFNEFKKN FKYSISSNYM IVDINERPAL DNERLKWRIQ LSPDTRAGYL DATA SEQUENCE ENGKLILQRN IGLEIKDVQI IKQSEKEYIR IDAKVVPKSK IDTKIQEAQL DATA SEQUENCE NINQEWNKAL GLPKYTKLIT FNVHNRYASN IVESAYLILN EWKNNIQSDL DATA SEQUENCE IKKVTNYLVD GNGRFVFTDI TLPNIAEQYT HQDEIYEQVH SKGLYVPESR DATA SEQUENCE SILLHGPSKG VELRNDSEGF IHEFGHAVDD YAGYLLDKNQ SDLVTNSKKF DATA SEQUENCE IDIFKEEGSN LTSYGRTNEA EFFAEAFRLM HSTDHAERLK VQKNAPKTFQ DATA SEQUENCE FINDQIKFII NSLV 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 265 L HA 0.000 nan 4.340 nan 0.000 0.249 265 L C 0.000 176.884 176.870 0.023 0.000 1.165 265 L CA 0.000 54.850 54.840 0.017 0.000 0.813 265 L CB 0.000 42.063 42.059 0.006 0.000 0.961 266 S N 0.786 116.489 115.700 0.005 0.000 2.969 266 S HA -0.112 4.359 4.470 0.002 0.000 0.856 266 S C 1.385 175.979 174.600 -0.009 0.000 0.942 266 S CA 0.784 58.973 58.200 -0.018 0.000 1.387 266 S CB -0.123 63.087 63.200 0.017 0.000 0.992 266 S HN 1.401 nan 8.310 nan 0.000 0.268 267 R N 3.248 123.680 120.500 -0.115 0.000 2.081 267 R HA -0.093 4.248 4.340 0.002 0.000 0.235 267 R C 1.699 178.089 176.300 0.151 0.000 1.131 267 R CA 2.305 58.367 56.100 -0.063 0.000 0.960 267 R CB -0.275 29.880 30.300 -0.241 0.000 0.856 267 R HN 0.869 nan 8.270 nan 0.000 0.436 268 Y N -0.045 120.365 120.300 0.182 0.000 2.373 268 Y HA -0.166 4.385 4.550 0.002 0.000 0.293 268 Y C 2.471 178.454 175.900 0.138 0.000 1.129 268 Y CA 0.537 58.754 58.100 0.194 0.000 1.226 268 Y CB 0.053 38.568 38.460 0.090 0.000 1.000 268 Y HN 0.236 nan 8.280 nan 0.000 0.549 269 E N 1.134 121.476 120.200 0.236 0.000 2.051 269 E HA -0.181 4.171 4.350 0.002 0.000 0.189 269 E C 2.244 178.940 176.600 0.160 0.000 0.979 269 E CA 0.745 57.233 56.400 0.147 0.000 0.803 269 E CB 0.014 29.768 29.700 0.091 0.000 0.761 269 E HN 0.182 nan 8.360 nan 0.000 0.451 270 K N 0.143 120.649 120.400 0.176 0.000 2.020 270 K HA -0.210 4.111 4.320 0.002 0.000 0.212 270 K C 2.024 178.793 176.600 0.280 0.000 1.050 270 K CA 1.644 58.038 56.287 0.179 0.000 0.929 270 K CB -0.452 32.146 32.500 0.163 0.000 0.714 270 K HN 0.289 nan 8.250 nan 0.000 0.443 271 W N 2.681 124.056 121.300 0.126 0.000 2.315 271 W HA -0.230 4.432 4.660 0.002 0.000 0.323 271 W C 1.774 178.341 176.519 0.080 0.000 1.233 271 W CA 1.614 59.045 57.345 0.143 0.000 1.267 271 W CB -0.785 28.790 29.460 0.193 0.000 1.160 271 W HN 0.143 nan 8.180 nan 0.000 0.474 272 E N 0.426 120.739 120.200 0.188 0.000 2.097 272 E HA -0.258 4.093 4.350 0.002 0.000 0.196 272 E C 1.883 178.512 176.600 0.047 0.000 1.000 272 E CA 2.031 58.428 56.400 -0.004 0.000 0.804 272 E CB -0.649 29.014 29.700 -0.061 0.000 0.740 272 E HN 0.230 nan 8.360 nan 0.000 0.454 273 K N 0.832 121.288 120.400 0.093 0.000 2.057 273 K HA -0.060 4.262 4.320 0.002 0.000 0.207 273 K C 2.108 178.769 176.600 0.102 0.000 1.049 273 K CA 0.869 57.201 56.287 0.076 0.000 0.931 273 K CB -0.335 32.204 32.500 0.065 0.000 0.714 273 K HN 0.050 nan 8.250 nan 0.000 0.440 274 I N 0.569 121.233 120.570 0.158 0.000 2.286 274 I HA -0.220 3.951 4.170 0.002 0.000 0.245 274 I C 2.409 178.665 176.117 0.232 0.000 1.104 274 I CA 1.093 62.524 61.300 0.219 0.000 1.397 274 I CB -0.212 37.958 38.000 0.283 0.000 1.072 274 I HN 0.187 nan 8.210 nan 0.000 0.417 275 K N 0.683 121.120 120.400 0.061 0.000 2.044 275 K HA -0.318 4.003 4.320 0.002 0.000 0.210 275 K C 2.229 178.802 176.600 -0.045 0.000 1.049 275 K CA 2.043 58.176 56.287 -0.257 0.000 0.927 275 K CB -0.184 32.088 32.500 -0.381 0.000 0.713 275 K HN 0.323 nan 8.250 nan 0.000 0.443 276 Q N -0.350 119.456 119.800 0.011 0.000 2.084 276 Q HA -0.270 4.072 4.340 0.002 0.000 0.202 276 Q C 2.044 178.083 176.000 0.066 0.000 0.978 276 Q CA 2.028 57.853 55.803 0.036 0.000 0.844 276 Q CB -0.255 28.500 28.738 0.028 0.000 0.898 276 Q HN 0.522 nan 8.270 nan 0.000 0.426 277 H N -0.942 118.101 119.070 -0.044 0.000 2.390 277 H HA -0.193 4.364 4.556 0.002 0.000 0.298 277 H C 0.727 175.908 175.328 -0.244 0.000 1.106 277 H CA 2.263 58.211 56.048 -0.166 0.000 1.297 277 H CB -0.123 29.486 29.762 -0.255 0.000 1.375 277 H HN 0.417 nan 8.280 nan 0.000 0.509 278 Y N -1.049 119.289 120.300 0.063 0.000 2.458 278 Y HA 0.038 4.590 4.550 0.003 0.000 0.256 278 Y C 2.257 178.293 175.900 0.228 0.000 1.159 278 Y CA -0.017 58.141 58.100 0.096 0.000 1.261 278 Y CB 0.431 38.987 38.460 0.160 0.000 1.119 278 Y HN 0.207 nan 8.280 nan 0.000 0.524 279 Q N 0.444 120.389 119.800 0.242 0.000 2.062 279 Q HA -0.301 4.041 4.340 0.002 0.000 0.209 279 Q C 1.982 178.112 176.000 0.217 0.000 0.996 279 Q CA 2.429 58.350 55.803 0.197 0.000 0.859 279 Q CB -0.433 28.369 28.738 0.106 0.000 0.920 279 Q HN 0.612 nan 8.270 nan 0.000 0.415 280 H N -1.517 117.636 119.070 0.138 0.000 2.319 280 H HA -0.175 4.383 4.556 0.003 0.000 0.299 280 H C 1.626 177.064 175.328 0.183 0.000 1.092 280 H CA 2.293 58.414 56.048 0.123 0.000 1.302 280 H CB -0.712 29.104 29.762 0.089 0.000 1.373 280 H HN 0.479 nan 8.280 nan 0.000 0.497 281 W N 1.221 122.587 121.300 0.111 0.000 2.318 281 W HA -0.260 4.401 4.660 0.002 0.000 0.313 281 W C 2.550 179.094 176.519 0.042 0.000 1.221 281 W CA 2.475 59.879 57.345 0.099 0.000 1.266 281 W CB -0.547 29.032 29.460 0.200 0.000 1.150 281 W HN 0.159 nan 8.180 nan 0.000 0.496 282 S N 0.372 116.222 115.700 0.250 0.000 2.382 282 S HA -0.209 4.263 4.470 0.002 0.000 0.228 282 S C 1.207 175.726 174.600 -0.135 0.000 1.027 282 S CA 1.631 59.839 58.200 0.013 0.000 0.991 282 S CB -0.617 62.759 63.200 0.293 0.000 0.823 282 S HN 0.300 nan 8.310 nan 0.000 0.469 283 D N 1.517 121.859 120.400 -0.096 0.000 2.219 283 D HA 0.013 4.654 4.640 0.002 0.000 0.205 283 D C 1.756 177.927 176.300 -0.216 0.000 0.970 283 D CA 0.811 54.732 54.000 -0.132 0.000 0.851 283 D CB -0.295 40.445 40.800 -0.101 0.000 0.943 283 D HN 0.340 nan 8.370 nan 0.000 0.488 284 S N -0.011 115.497 115.700 -0.320 0.000 2.528 284 S HA 0.087 4.559 4.470 0.002 0.000 0.219 284 S C 1.108 175.533 174.600 -0.291 0.000 0.985 284 S CA -0.209 57.810 58.200 -0.302 0.000 0.914 284 S CB 0.360 63.368 63.200 -0.321 0.000 0.776 284 S HN 0.207 nan 8.310 nan 0.000 0.526 285 L N 3.497 124.489 121.223 -0.385 0.000 2.499 285 L HA 0.087 4.428 4.340 0.002 0.000 0.273 285 L C 1.002 177.744 176.870 -0.214 0.000 1.195 285 L CA -0.498 54.117 54.840 -0.375 0.000 0.882 285 L CB 0.330 42.111 42.059 -0.464 0.000 1.133 285 L HN 0.285 nan 8.230 nan 0.000 0.483 286 S N 1.651 117.253 115.700 -0.164 0.000 2.634 286 S HA 0.034 4.505 4.470 0.002 0.000 0.261 286 S C 0.836 175.379 174.600 -0.095 0.000 1.271 286 S CA -0.557 57.579 58.200 -0.107 0.000 0.985 286 S CB 1.110 64.262 63.200 -0.080 0.000 0.968 286 S HN 0.741 nan 8.310 nan 0.000 0.568 287 E N -0.216 119.943 120.200 -0.069 0.000 2.347 287 E HA -0.127 4.225 4.350 0.002 0.000 0.196 287 E C 1.753 178.321 176.600 -0.052 0.000 1.008 287 E CA 0.607 56.974 56.400 -0.056 0.000 0.852 287 E CB -0.006 29.668 29.700 -0.043 0.000 0.783 287 E HN 0.816 nan 8.360 nan 0.000 0.505 288 E N -0.649 119.519 120.200 -0.053 0.000 2.051 288 E HA -0.082 4.269 4.350 0.002 0.000 0.189 288 E C 1.955 178.526 176.600 -0.048 0.000 0.979 288 E CA 0.883 57.255 56.400 -0.045 0.000 0.803 288 E CB -0.100 29.577 29.700 -0.038 0.000 0.761 288 E HN 0.305 nan 8.360 nan 0.000 0.451 289 G N 1.085 109.845 108.800 -0.066 0.000 2.443 289 G HA2 -0.254 3.708 3.960 0.002 0.000 0.219 289 G HA3 -0.254 3.708 3.960 0.002 0.000 0.219 289 G C 1.652 176.501 174.900 -0.085 0.000 1.131 289 G CA 0.513 45.568 45.100 -0.075 0.000 0.775 289 G HN 0.150 nan 8.290 nan 0.000 0.547 290 R N 0.233 120.677 120.500 -0.093 0.000 2.090 290 R HA 0.038 4.379 4.340 0.002 0.000 0.228 290 R C 2.617 178.890 176.300 -0.045 0.000 1.110 290 R CA 1.319 57.372 56.100 -0.078 0.000 0.973 290 R CB -0.513 29.738 30.300 -0.083 0.000 0.869 290 R HN 0.273 nan 8.270 nan 0.000 0.440 291 G N 1.008 109.784 108.800 -0.039 0.000 2.430 291 G HA2 -0.180 3.781 3.960 0.002 0.000 0.216 291 G HA3 -0.180 3.781 3.960 0.002 0.000 0.216 291 G C 1.237 176.127 174.900 -0.016 0.000 1.146 291 G CA 0.067 45.151 45.100 -0.026 0.000 0.793 291 G HN 0.213 nan 8.290 nan 0.000 0.537 292 L N 0.676 121.888 121.223 -0.018 0.000 2.017 292 L HA 0.109 4.450 4.340 0.002 0.000 0.208 292 L C 2.762 179.628 176.870 -0.007 0.000 1.073 292 L CA 1.358 56.196 54.840 -0.002 0.000 0.745 292 L CB -0.626 41.430 42.059 -0.006 0.000 0.894 292 L HN 0.184 nan 8.230 nan 0.000 0.432 293 L N -0.893 120.315 121.223 -0.025 0.000 2.131 293 L HA -0.197 4.145 4.340 0.002 0.000 0.210 293 L C 2.532 179.390 176.870 -0.020 0.000 1.092 293 L CA 0.836 55.656 54.840 -0.033 0.000 0.759 293 L CB -0.683 41.366 42.059 -0.016 0.000 0.903 293 L HN 0.219 nan 8.230 nan 0.000 0.435 294 K N 0.350 120.743 120.400 -0.011 0.000 2.031 294 K HA -0.151 4.170 4.320 0.002 0.000 0.205 294 K C 1.993 178.602 176.600 0.015 0.000 1.049 294 K CA 1.045 57.330 56.287 -0.003 0.000 0.939 294 K CB -0.328 32.169 32.500 -0.004 0.000 0.717 294 K HN 0.216 nan 8.250 nan 0.000 0.438 295 K N 1.170 121.587 120.400 0.028 0.000 2.063 295 K HA -0.101 4.220 4.320 0.002 0.000 0.208 295 K C 2.068 178.718 176.600 0.082 0.000 1.048 295 K CA 0.740 57.068 56.287 0.068 0.000 0.928 295 K CB -0.078 32.477 32.500 0.092 0.000 0.713 295 K HN 0.042 nan 8.250 nan 0.000 0.442 296 L N 1.373 122.627 121.223 0.051 0.000 2.046 296 L HA -0.218 4.123 4.340 0.002 0.000 0.208 296 L C 2.005 178.892 176.870 0.027 0.000 1.077 296 L CA 1.799 56.663 54.840 0.039 0.000 0.747 296 L CB -0.634 41.409 42.059 -0.027 0.000 0.896 296 L HN 0.350 nan 8.230 nan 0.000 0.432 297 Q N -0.500 119.306 119.800 0.009 0.000 2.123 297 Q HA 0.003 4.344 4.340 0.002 0.000 0.199 297 Q C 0.297 176.307 176.000 0.015 0.000 0.966 297 Q CA 0.894 56.699 55.803 0.003 0.000 0.845 297 Q CB 0.387 29.117 28.738 -0.013 0.000 0.907 297 Q HN 0.453 nan 8.270 nan 0.000 0.439 298 I N 1.816 122.401 120.570 0.026 0.000 2.495 298 I HA 0.261 4.432 4.170 0.002 0.000 0.277 298 I C -2.426 173.722 176.117 0.052 0.000 1.045 298 I CA -2.373 58.946 61.300 0.032 0.000 1.135 298 I CB 1.639 39.654 38.000 0.025 0.000 1.241 298 I HN -0.134 nan 8.210 nan 0.000 0.469 299 P HA 0.160 nan 4.420 nan 0.000 0.269 299 P C -0.382 176.968 177.300 0.083 0.000 1.209 299 P CA -0.194 62.958 63.100 0.085 0.000 0.776 299 P CB 0.636 32.371 31.700 0.057 0.000 0.876 300 I N 2.563 123.207 120.570 0.124 0.000 2.363 300 I HA 0.043 4.214 4.170 0.002 0.000 0.292 300 I C 1.064 177.217 176.117 0.059 0.000 1.075 300 I CA 0.228 61.579 61.300 0.085 0.000 1.333 300 I CB -0.158 37.889 38.000 0.078 0.000 1.415 300 I HN 0.151 nan 8.210 nan 0.000 0.502 301 E N 8.299 128.519 120.200 0.032 0.000 2.343 301 E HA 0.313 4.664 4.350 0.002 0.000 0.269 301 E C -2.087 174.510 176.600 -0.005 0.000 1.047 301 E CA -1.790 54.610 56.400 -0.000 0.000 0.874 301 E CB 0.247 29.961 29.700 0.024 0.000 1.033 301 E HN 0.300 nan 8.360 nan 0.000 0.409 302 P HA 0.078 nan 4.420 nan 0.000 0.271 302 P C -0.500 176.861 177.300 0.103 0.000 1.216 302 P CA 0.004 63.079 63.100 -0.042 0.000 0.776 302 P CB 0.645 32.204 31.700 -0.235 0.000 0.881 303 K N 2.852 123.323 120.400 0.118 0.000 2.316 303 K HA 0.089 4.411 4.320 0.002 0.000 0.289 303 K C 1.311 178.037 176.600 0.211 0.000 1.070 303 K CA -0.287 56.087 56.287 0.145 0.000 0.928 303 K CB 0.934 33.485 32.500 0.085 0.000 1.039 303 K HN 0.356 nan 8.250 nan 0.000 0.480 304 K N 1.681 122.219 120.400 0.230 0.000 2.113 304 K HA -0.200 4.121 4.320 0.002 0.000 0.208 304 K C 1.009 177.668 176.600 0.098 0.000 1.047 304 K CA 1.523 57.900 56.287 0.150 0.000 0.928 304 K CB 0.091 32.577 32.500 -0.023 0.000 0.716 304 K HN 0.534 nan 8.250 nan 0.000 0.446 305 D N 1.452 121.899 120.400 0.078 0.000 2.108 305 D HA -0.184 4.457 4.640 0.002 0.000 0.190 305 D C 1.613 177.975 176.300 0.104 0.000 0.995 305 D CA 1.320 55.357 54.000 0.063 0.000 0.834 305 D CB -0.507 40.310 40.800 0.029 0.000 0.967 305 D HN 0.154 nan 8.370 nan 0.000 0.446 306 D N 0.482 120.946 120.400 0.105 0.000 2.149 306 D HA -0.148 4.494 4.640 0.002 0.000 0.194 306 D C 2.165 178.560 176.300 0.159 0.000 1.001 306 D CA 0.540 54.622 54.000 0.137 0.000 0.849 306 D CB -0.204 40.658 40.800 0.104 0.000 0.939 306 D HN 0.172 nan 8.370 nan 0.000 0.449 307 I N 0.877 121.538 120.570 0.152 0.000 2.090 307 I HA -0.200 3.972 4.170 0.002 0.000 0.236 307 I C 2.686 178.881 176.117 0.129 0.000 1.064 307 I CA 0.657 62.045 61.300 0.148 0.000 1.324 307 I CB -1.233 36.891 38.000 0.206 0.000 1.044 307 I HN 0.007 nan 8.210 nan 0.000 0.399 308 I N 0.153 120.796 120.570 0.122 0.000 2.194 308 I HA -0.372 3.799 4.170 0.002 0.000 0.246 308 I C 2.701 178.895 176.117 0.128 0.000 1.093 308 I CA 1.668 63.032 61.300 0.106 0.000 1.355 308 I CB -0.564 37.481 38.000 0.074 0.000 1.046 308 I HN 0.322 nan 8.210 nan 0.000 0.413 309 H N 0.595 119.691 119.070 0.043 0.000 2.422 309 H HA -0.159 4.402 4.556 0.009 0.000 0.298 309 H C 2.318 177.670 175.328 0.039 0.000 1.098 309 H CA 1.759 57.828 56.048 0.035 0.000 1.315 309 H CB -0.084 29.696 29.762 0.030 0.000 1.382 309 H HN 0.389 nan 8.280 nan 0.000 0.523 310 S N -0.171 115.511 115.700 -0.030 0.000 2.522 310 S HA 0.065 4.536 4.470 0.002 0.000 0.227 310 S C 0.859 175.434 174.600 -0.042 0.000 0.986 310 S CA -0.207 57.938 58.200 -0.092 0.000 0.929 310 S CB -0.263 62.936 63.200 -0.002 0.000 0.769 310 S HN 0.266 nan 8.310 nan 0.000 0.529 311 L N 2.567 123.798 121.223 0.012 0.000 2.456 311 L HA 0.399 4.740 4.340 0.002 0.000 0.257 311 L C 0.910 177.789 176.870 0.015 0.000 1.162 311 L CA -0.600 54.275 54.840 0.059 0.000 0.808 311 L CB 1.033 43.163 42.059 0.118 0.000 1.136 311 L HN 0.365 nan 8.230 nan 0.000 0.466 312 S N 0.006 115.721 115.700 0.026 0.000 2.707 312 S HA 0.198 4.669 4.470 0.002 0.000 0.276 312 S C 0.606 175.204 174.600 -0.003 0.000 1.179 312 S CA -0.817 57.383 58.200 -0.000 0.000 0.992 312 S CB 1.545 64.744 63.200 -0.003 0.000 1.030 312 S HN 0.541 nan 8.310 nan 0.000 0.554 313 Q N 1.004 120.798 119.800 -0.011 0.000 2.061 313 Q HA -0.164 4.178 4.340 0.002 0.000 0.204 313 Q C 1.954 177.933 176.000 -0.035 0.000 0.984 313 Q CA 2.103 57.897 55.803 -0.015 0.000 0.846 313 Q CB -0.763 27.967 28.738 -0.013 0.000 0.902 313 Q HN 0.872 nan 8.270 nan 0.000 0.421 314 E N 0.943 121.114 120.200 -0.048 0.000 2.077 314 E HA -0.177 4.175 4.350 0.002 0.000 0.193 314 E C 1.966 178.479 176.600 -0.145 0.000 0.989 314 E CA 1.259 57.610 56.400 -0.083 0.000 0.800 314 E CB -0.091 29.562 29.700 -0.078 0.000 0.746 314 E HN 0.474 nan 8.360 nan 0.000 0.452 315 E N 1.055 121.169 120.200 -0.144 0.000 2.110 315 E HA -0.162 4.190 4.350 0.002 0.000 0.193 315 E C 1.893 178.408 176.600 -0.143 0.000 0.988 315 E CA 0.883 57.124 56.400 -0.265 0.000 0.804 315 E CB -0.059 29.634 29.700 -0.012 0.000 0.745 315 E HN 0.190 nan 8.360 nan 0.000 0.458 316 K N 0.627 121.009 120.400 -0.030 0.000 2.032 316 K HA -0.201 4.120 4.320 0.002 0.000 0.209 316 K C 2.549 179.131 176.600 -0.029 0.000 1.048 316 K CA 1.717 58.007 56.287 0.006 0.000 0.927 316 K CB -0.343 32.166 32.500 0.014 0.000 0.712 316 K HN 0.231 nan 8.250 nan 0.000 0.441 317 E N 1.692 121.857 120.200 -0.058 0.000 2.077 317 E HA -0.158 4.194 4.350 0.002 0.000 0.193 317 E C 1.894 178.443 176.600 -0.085 0.000 0.989 317 E CA 1.292 57.657 56.400 -0.059 0.000 0.800 317 E CB -0.747 28.917 29.700 -0.059 0.000 0.746 317 E HN 0.186 nan 8.360 nan 0.000 0.452 318 L N -0.348 120.776 121.223 -0.166 0.000 1.994 318 L HA -0.035 4.307 4.340 0.002 0.000 0.208 318 L C 2.555 179.355 176.870 -0.116 0.000 1.071 318 L CA 1.871 56.581 54.840 -0.216 0.000 0.745 318 L CB -0.476 41.291 42.059 -0.487 0.000 0.892 318 L HN 0.410 nan 8.230 nan 0.000 0.431 319 L N -0.200 120.979 121.223 -0.073 0.000 2.081 319 L HA -0.262 4.079 4.340 0.002 0.000 0.212 319 L C 2.497 179.402 176.870 0.058 0.000 1.080 319 L CA 1.804 56.718 54.840 0.123 0.000 0.754 319 L CB -0.929 41.266 42.059 0.226 0.000 0.893 319 L HN 0.317 nan 8.230 nan 0.000 0.433 320 K N -0.961 119.448 120.400 0.017 0.000 2.063 320 K HA -0.225 4.096 4.320 0.002 0.000 0.208 320 K C 2.244 178.847 176.600 0.006 0.000 1.048 320 K CA 2.076 58.367 56.287 0.008 0.000 0.928 320 K CB 0.036 32.534 32.500 -0.004 0.000 0.713 320 K HN 0.464 nan 8.250 nan 0.000 0.442 321 R N 1.040 121.539 120.500 -0.002 0.000 2.075 321 R HA 0.095 4.436 4.340 0.002 0.000 0.220 321 R C 1.342 177.650 176.300 0.014 0.000 1.118 321 R CA 0.805 56.905 56.100 0.001 0.000 0.986 321 R CB -1.199 29.096 30.300 -0.010 0.000 0.884 321 R HN 0.359 nan 8.270 nan 0.000 0.439 322 I N 2.296 122.879 120.570 0.023 0.000 3.075 322 I HA -0.192 3.979 4.170 0.002 0.000 0.320 322 I C -0.002 176.140 176.117 0.043 0.000 1.211 322 I CA 0.706 62.033 61.300 0.045 0.000 1.463 322 I CB 0.567 38.618 38.000 0.085 0.000 1.308 322 I HN 0.518 nan 8.210 nan 0.000 0.553 323 Q N 7.545 127.370 119.800 0.041 0.000 3.004 323 Q HA 0.133 4.475 4.340 0.002 0.000 0.256 323 Q C 1.306 177.322 176.000 0.026 0.000 1.387 323 Q CA -0.150 55.672 55.803 0.033 0.000 0.962 323 Q CB 0.030 28.789 28.738 0.035 0.000 1.676 323 Q HN 0.743 nan 8.270 nan 0.000 0.568 324 I N 0.361 120.945 120.570 0.023 0.000 2.182 324 I HA -0.400 3.771 4.170 0.002 0.000 0.248 324 I C 1.326 177.429 176.117 -0.023 0.000 1.073 324 I CA 1.299 62.602 61.300 0.004 0.000 1.335 324 I CB -0.138 37.870 38.000 0.012 0.000 1.031 324 I HN 0.457 nan 8.210 nan 0.000 0.420 325 D N 0.149 120.545 120.400 -0.006 0.000 2.348 325 D HA -0.063 4.578 4.640 0.002 0.000 0.216 325 D C 2.208 178.506 176.300 -0.003 0.000 0.970 325 D CA 0.717 54.712 54.000 -0.008 0.000 0.889 325 D CB 0.093 40.897 40.800 0.007 0.000 0.912 325 D HN 0.271 nan 8.370 nan 0.000 0.524 326 S N -0.068 115.636 115.700 0.007 0.000 2.428 326 S HA -0.067 4.405 4.470 0.002 0.000 0.230 326 S C 1.154 175.766 174.600 0.021 0.000 1.014 326 S CA 0.004 58.225 58.200 0.035 0.000 0.957 326 S CB 0.097 63.328 63.200 0.053 0.000 0.784 326 S HN 0.198 nan 8.310 nan 0.000 0.499 327 S N 2.534 118.184 115.700 -0.083 0.000 2.537 327 S HA 0.005 4.476 4.470 0.002 0.000 0.286 327 S C 0.342 174.820 174.600 -0.203 0.000 1.299 327 S CA -0.437 57.600 58.200 -0.272 0.000 1.067 327 S CB 0.444 63.232 63.200 -0.686 0.000 0.864 327 S HN 0.395 nan 8.310 nan 0.000 0.494 328 D N 3.162 123.541 120.400 -0.034 0.000 2.363 328 D HA 0.084 4.725 4.640 0.002 0.000 0.214 328 D C 0.427 176.807 176.300 0.135 0.000 1.093 328 D CA -0.123 53.933 54.000 0.094 0.000 0.837 328 D CB -0.582 40.382 40.800 0.273 0.000 0.948 328 D HN 0.634 nan 8.370 nan 0.000 0.507 329 F N -1.045 118.929 119.950 0.040 0.000 2.735 329 F HA 0.459 4.988 4.527 0.002 0.000 0.308 329 F C -0.361 175.457 175.800 0.029 0.000 1.112 329 F CA -0.990 57.023 58.000 0.021 0.000 1.235 329 F CB 0.083 39.110 39.000 0.045 0.000 1.027 329 F HN -0.277 nan 8.300 nan 0.000 0.528 330 L N 1.535 122.681 121.223 -0.127 0.000 2.365 330 L HA 0.531 4.873 4.340 0.002 0.000 0.273 330 L C 0.438 177.295 176.870 -0.023 0.000 1.000 330 L CA -1.229 53.566 54.840 -0.075 0.000 0.819 330 L CB 2.232 44.182 42.059 -0.182 0.000 1.284 330 L HN 0.271 nan 8.230 nan 0.000 0.418 331 S N 0.386 116.104 115.700 0.031 0.000 2.608 331 S HA 0.135 4.607 4.470 0.002 0.000 0.261 331 S C 1.025 175.640 174.600 0.024 0.000 1.314 331 S CA -0.110 58.114 58.200 0.041 0.000 0.992 331 S CB 1.271 64.510 63.200 0.064 0.000 0.935 331 S HN 0.665 nan 8.310 nan 0.000 0.564 332 T N 1.473 116.044 114.554 0.028 0.000 2.720 332 T HA -0.045 4.306 4.350 0.002 0.000 0.268 332 T C 2.350 177.075 174.700 0.042 0.000 1.037 332 T CA 1.983 64.100 62.100 0.028 0.000 1.144 332 T CB -1.286 67.600 68.868 0.029 0.000 0.864 332 T HN 0.909 nan 8.240 nan 0.000 0.444 333 E N 2.059 122.287 120.200 0.047 0.000 2.085 333 E HA -0.243 4.108 4.350 0.002 0.000 0.194 333 E C 1.863 178.515 176.600 0.087 0.000 0.994 333 E CA 1.661 58.098 56.400 0.061 0.000 0.801 333 E CB -0.954 28.772 29.700 0.043 0.000 0.743 333 E HN 0.822 nan 8.360 nan 0.000 0.453 334 E N -0.070 120.169 120.200 0.066 0.000 2.152 334 E HA -0.088 4.263 4.350 0.002 0.000 0.192 334 E C 2.351 179.013 176.600 0.104 0.000 0.983 334 E CA 0.985 57.434 56.400 0.083 0.000 0.818 334 E CB -0.025 29.703 29.700 0.047 0.000 0.758 334 E HN 0.415 nan 8.360 nan 0.000 0.467 335 K N 1.087 121.521 120.400 0.057 0.000 2.025 335 K HA -0.131 4.191 4.320 0.002 0.000 0.207 335 K C 2.095 178.731 176.600 0.060 0.000 1.049 335 K CA 1.096 57.403 56.287 0.034 0.000 0.933 335 K CB -0.022 32.480 32.500 0.004 0.000 0.714 335 K HN 0.144 nan 8.250 nan 0.000 0.438 336 E N 0.251 120.496 120.200 0.075 0.000 2.031 336 E HA -0.195 4.156 4.350 0.002 0.000 0.193 336 E C 1.887 178.548 176.600 0.102 0.000 0.994 336 E CA 1.135 57.580 56.400 0.075 0.000 0.800 336 E CB -0.219 29.525 29.700 0.073 0.000 0.752 336 E HN 0.206 nan 8.360 nan 0.000 0.447 337 F N 1.389 121.346 119.950 0.013 0.000 2.126 337 F HA -0.232 4.297 4.527 0.004 0.000 0.299 337 F C 1.986 177.797 175.800 0.018 0.000 1.096 337 F CA 0.961 58.971 58.000 0.017 0.000 1.255 337 F CB -0.049 38.962 39.000 0.019 0.000 0.997 337 F HN -0.019 nan 8.300 nan 0.000 0.479 338 L N 0.799 122.110 121.223 0.147 0.000 2.083 338 L HA -0.181 4.160 4.340 0.002 0.000 0.209 338 L C 2.263 179.101 176.870 -0.053 0.000 1.083 338 L CA 1.712 56.576 54.840 0.040 0.000 0.752 338 L CB -1.089 41.034 42.059 0.106 0.000 0.899 338 L HN 0.132 nan 8.230 nan 0.000 0.433 339 K N -0.784 119.597 120.400 -0.032 0.000 2.211 339 K HA -0.147 4.175 4.320 0.002 0.000 0.203 339 K C 1.959 178.512 176.600 -0.078 0.000 1.050 339 K CA 1.010 57.275 56.287 -0.036 0.000 0.945 339 K CB 0.035 32.529 32.500 -0.010 0.000 0.732 339 K HN 0.312 nan 8.250 nan 0.000 0.451 340 K N 0.359 120.675 120.400 -0.139 0.000 2.057 340 K HA -0.091 4.230 4.320 0.002 0.000 0.206 340 K C 1.802 178.282 176.600 -0.201 0.000 1.050 340 K CA 0.762 56.949 56.287 -0.167 0.000 0.935 340 K CB -0.069 32.308 32.500 -0.204 0.000 0.715 340 K HN -0.070 nan 8.250 nan 0.000 0.439 341 L N 1.948 122.991 121.223 -0.301 0.000 2.079 341 L HA -0.192 4.149 4.340 0.002 0.000 0.210 341 L C 2.417 179.231 176.870 -0.093 0.000 1.081 341 L CA 1.711 56.418 54.840 -0.221 0.000 0.752 341 L CB -0.800 41.128 42.059 -0.218 0.000 0.896 341 L HN 0.254 nan 8.230 nan 0.000 0.433 342 Q N -0.953 118.806 119.800 -0.068 0.000 2.124 342 Q HA -0.181 4.161 4.340 0.002 0.000 0.202 342 Q C 2.335 178.319 176.000 -0.027 0.000 0.977 342 Q CA 1.455 57.243 55.803 -0.024 0.000 0.850 342 Q CB -0.020 28.712 28.738 -0.009 0.000 0.901 342 Q HN 0.482 nan 8.270 nan 0.000 0.429 343 I N 0.681 121.226 120.570 -0.041 0.000 2.202 343 I HA -0.269 3.902 4.170 0.002 0.000 0.242 343 I C 1.509 177.608 176.117 -0.030 0.000 1.091 343 I CA 1.127 62.408 61.300 -0.032 0.000 1.368 343 I CB -0.169 37.809 38.000 -0.036 0.000 1.058 343 I HN 0.133 nan 8.210 nan 0.000 0.410 344 D N 0.791 121.165 120.400 -0.044 0.000 2.149 344 D HA -0.158 4.484 4.640 0.002 0.000 0.198 344 D C 2.163 178.452 176.300 -0.018 0.000 0.990 344 D CA 1.127 55.107 54.000 -0.034 0.000 0.839 344 D CB -0.136 40.636 40.800 -0.048 0.000 0.948 344 D HN 0.185 nan 8.370 nan 0.000 0.460 345 I N 1.113 121.674 120.570 -0.016 0.000 2.226 345 I HA -0.177 3.994 4.170 0.002 0.000 0.245 345 I C 1.868 177.984 176.117 -0.002 0.000 1.100 345 I CA 1.198 62.497 61.300 -0.001 0.000 1.374 345 I CB -0.664 37.340 38.000 0.006 0.000 1.057 345 I HN 0.162 nan 8.210 nan 0.000 0.413 346 R N 0.505 121.001 120.500 -0.006 0.000 2.359 346 R HA 0.154 4.496 4.340 0.002 0.000 0.231 346 R C 0.876 177.173 176.300 -0.006 0.000 0.913 346 R CA 0.738 56.835 56.100 -0.005 0.000 1.075 346 R CB -1.231 29.067 30.300 -0.005 0.000 1.087 346 R HN 0.339 nan 8.270 nan 0.000 0.515 347 D N 1.705 122.100 120.400 -0.008 0.000 2.370 347 D HA 0.098 4.740 4.640 0.002 0.000 0.256 347 D C 1.025 177.323 176.300 -0.004 0.000 1.197 347 D CA 1.014 55.010 54.000 -0.007 0.000 0.922 347 D CB -0.190 40.603 40.800 -0.010 0.000 0.911 347 D HN 0.584 nan 8.370 nan 0.000 0.517 348 S N -1.937 113.761 115.700 -0.003 0.000 3.022 348 S HA 0.573 5.044 4.470 0.002 0.000 0.247 348 S C 0.434 175.033 174.600 -0.001 0.000 0.845 348 S CA 0.512 58.711 58.200 -0.001 0.000 1.104 348 S CB -0.473 62.727 63.200 0.000 0.000 1.228 348 S HN 1.382 nan 8.310 nan 0.000 0.532 349 L N 1.152 122.373 121.223 -0.002 0.000 2.341 349 L HA 0.997 5.339 4.340 0.002 0.000 0.267 349 L C 0.776 177.645 176.870 -0.002 0.000 1.009 349 L CA -0.589 54.250 54.840 -0.002 0.000 0.819 349 L CB 0.636 42.693 42.059 -0.002 0.000 1.323 349 L HN 0.891 nan 8.230 nan 0.000 0.425 350 S N -0.122 115.577 115.700 -0.002 0.000 2.550 350 S HA -0.010 4.462 4.470 0.002 0.000 0.285 350 S C 0.843 175.442 174.600 -0.001 0.000 1.326 350 S CA 0.773 58.972 58.200 -0.001 0.000 1.037 350 S CB 0.020 63.219 63.200 -0.001 0.000 0.838 350 S HN 0.886 nan 8.310 nan 0.000 0.519 351 E N 2.180 122.380 120.200 -0.001 0.000 2.051 351 E HA -0.181 4.171 4.350 0.002 0.000 0.192 351 E C 2.697 179.297 176.600 -0.001 0.000 0.991 351 E CA 1.617 58.016 56.400 -0.001 0.000 0.799 351 E CB -0.700 29.000 29.700 -0.000 0.000 0.748 351 E HN 0.969 nan 8.360 nan 0.000 0.449 352 E N 1.689 121.889 120.200 -0.001 0.000 2.058 352 E HA -0.265 4.086 4.350 0.002 0.000 0.194 352 E C 1.718 178.318 176.600 -0.001 0.000 0.997 352 E CA 1.669 58.069 56.400 -0.000 0.000 0.801 352 E CB -0.788 28.912 29.700 -0.001 0.000 0.746 352 E HN 0.391 nan 8.360 nan 0.000 0.450 353 E N 0.044 120.243 120.200 -0.001 0.000 2.085 353 E HA -0.197 4.155 4.350 0.002 0.000 0.194 353 E C 2.398 178.998 176.600 -0.001 0.000 0.994 353 E CA 1.564 57.963 56.400 -0.001 0.000 0.801 353 E CB -0.084 29.614 29.700 -0.002 0.000 0.743 353 E HN 0.512 nan 8.360 nan 0.000 0.453 354 K N 0.095 120.494 120.400 -0.001 0.000 2.025 354 K HA -0.151 4.171 4.320 0.002 0.000 0.207 354 K C 2.530 179.130 176.600 -0.000 0.000 1.049 354 K CA 1.523 57.809 56.287 -0.001 0.000 0.933 354 K CB -0.262 32.237 32.500 -0.002 0.000 0.714 354 K HN 0.178 nan 8.250 nan 0.000 0.438 355 E N 1.549 121.749 120.200 -0.000 0.000 2.072 355 E HA -0.104 4.247 4.350 0.002 0.000 0.191 355 E C 2.378 178.979 176.600 0.001 0.000 0.985 355 E CA 1.532 57.932 56.400 0.001 0.000 0.801 355 E CB -1.463 28.238 29.700 0.001 0.000 0.750 355 E HN 0.287 nan 8.360 nan 0.000 0.452 356 L N 0.299 121.522 121.223 0.001 0.000 1.988 356 L HA 0.483 4.825 4.340 0.002 0.000 0.207 356 L C 3.093 179.964 176.870 0.001 0.000 1.071 356 L CA 2.403 57.244 54.840 0.001 0.000 0.744 356 L CB -1.784 40.275 42.059 0.000 0.000 0.893 356 L HN 1.024 nan 8.230 nan 0.000 0.433 357 L N -0.562 120.661 121.223 0.001 0.000 3.163 357 L HA 0.302 4.643 4.340 0.002 0.000 0.261 357 L C 1.160 178.031 176.870 0.002 0.000 1.313 357 L CA 1.604 56.444 54.840 0.001 0.000 1.111 357 L CB -2.377 39.682 42.059 -0.000 0.000 1.511 357 L HN 0.810 nan 8.230 nan 0.000 0.419 358 N N -2.049 116.653 118.700 0.003 0.000 1.912 358 N HA 0.098 4.839 4.740 0.002 0.000 0.255 358 N C 1.294 176.808 175.510 0.006 0.000 1.405 358 N CA 0.695 53.748 53.050 0.005 0.000 0.728 358 N CB 0.425 38.914 38.487 0.003 0.000 1.236 358 N HN 0.543 nan 8.380 nan 0.000 0.600 359 R N 0.821 121.324 120.500 0.005 0.000 3.179 359 R HA 0.648 4.990 4.340 0.002 0.000 0.317 359 R C 0.665 176.968 176.300 0.006 0.000 1.331 359 R CA 0.690 56.793 56.100 0.005 0.000 1.184 359 R CB -1.236 29.066 30.300 0.004 0.000 1.408 359 R HN 0.277 nan 8.270 nan 0.000 0.598 360 I N -3.123 117.451 120.570 0.007 0.000 4.765 360 I HA 0.440 4.612 4.170 0.002 0.000 0.349 360 I C 1.797 177.921 176.117 0.011 0.000 1.278 360 I CA 0.927 62.232 61.300 0.008 0.000 1.331 360 I CB -0.153 37.852 38.000 0.007 0.000 1.570 360 I HN 0.509 nan 8.210 nan 0.000 0.538 361 Q N 0.468 120.275 119.800 0.012 0.000 2.436 361 Q HA 0.306 4.647 4.340 0.002 0.000 0.209 361 Q C 2.260 178.270 176.000 0.017 0.000 0.965 361 Q CA 2.027 57.839 55.803 0.015 0.000 0.910 361 Q CB -1.347 27.400 28.738 0.014 0.000 0.980 361 Q HN 1.869 nan 8.270 nan 0.000 0.491 362 V N 0.918 120.841 119.914 0.014 0.000 2.233 362 V HA -0.055 4.066 4.120 0.002 0.000 0.247 362 V C 1.947 178.051 176.094 0.017 0.000 1.050 362 V CA 2.788 65.097 62.300 0.015 0.000 1.010 362 V CB -1.119 30.711 31.823 0.012 0.000 0.637 362 V HN 0.699 nan 8.190 nan 0.000 0.444 363 D N 0.240 120.650 120.400 0.016 0.000 2.706 363 D HA 0.638 5.279 4.640 0.002 0.000 0.236 363 D C 0.579 176.891 176.300 0.020 0.000 1.231 363 D CA 0.637 54.648 54.000 0.017 0.000 0.828 363 D CB -0.470 40.338 40.800 0.013 0.000 1.015 363 D HN 1.123 nan 8.370 nan 0.000 0.484 364 S N -0.408 115.306 115.700 0.023 0.000 2.438 364 S HA 0.742 5.213 4.470 0.002 0.000 0.316 364 S C 0.276 174.897 174.600 0.035 0.000 1.084 364 S CA 0.093 58.308 58.200 0.026 0.000 1.107 364 S CB 0.630 63.844 63.200 0.023 0.000 0.981 364 S HN 1.137 nan 8.310 nan 0.000 0.466 365 S N 0.762 116.485 115.700 0.039 0.000 2.599 365 S HA 0.743 5.215 4.470 0.002 0.000 0.269 365 S C -0.563 174.068 174.600 0.051 0.000 1.135 365 S CA 0.035 58.267 58.200 0.053 0.000 1.027 365 S CB -0.174 63.062 63.200 0.060 0.000 1.129 365 S HN 1.805 nan 8.310 nan 0.000 0.458 366 N N 1.193 119.926 118.700 0.056 0.000 2.664 366 N HA 0.872 5.613 4.740 0.002 0.000 0.268 366 N C -1.720 173.831 175.510 0.069 0.000 1.222 366 N CA -0.464 52.618 53.050 0.053 0.000 0.805 366 N CB 1.058 39.570 38.487 0.041 0.000 1.399 366 N HN 0.970 nan 8.380 nan 0.000 0.547 367 P HA 0.344 nan 4.420 nan 0.000 0.259 367 P C 0.577 177.933 177.300 0.093 0.000 1.163 367 P CA 0.470 63.625 63.100 0.090 0.000 0.760 367 P CB -0.279 31.462 31.700 0.069 0.000 0.762 368 L N 2.171 123.462 121.223 0.113 0.000 2.489 368 L HA 0.155 4.497 4.340 0.002 0.000 0.285 368 L C 1.694 178.627 176.870 0.106 0.000 1.259 368 L CA 0.329 55.236 54.840 0.113 0.000 0.828 368 L CB 0.027 42.173 42.059 0.144 0.000 1.094 368 L HN 0.595 nan 8.230 nan 0.000 0.524 369 S N 0.112 115.867 115.700 0.092 0.000 2.584 369 S HA 0.024 4.496 4.470 0.002 0.000 0.270 369 S C 1.005 175.663 174.600 0.095 0.000 1.346 369 S CA -0.449 57.798 58.200 0.078 0.000 1.018 369 S CB 1.052 64.287 63.200 0.059 0.000 0.899 369 S HN 0.663 nan 8.310 nan 0.000 0.542 370 E N 1.580 121.828 120.200 0.079 0.000 2.077 370 E HA -0.108 4.243 4.350 0.002 0.000 0.193 370 E C 1.751 178.407 176.600 0.093 0.000 0.989 370 E CA 1.181 57.630 56.400 0.081 0.000 0.800 370 E CB -0.159 29.577 29.700 0.060 0.000 0.746 370 E HN 0.645 nan 8.360 nan 0.000 0.452 371 K N 0.632 121.079 120.400 0.078 0.000 2.442 371 K HA -0.091 4.231 4.320 0.002 0.000 0.198 371 K C 1.795 178.465 176.600 0.117 0.000 1.042 371 K CA 0.616 56.950 56.287 0.079 0.000 0.958 371 K CB -0.021 32.503 32.500 0.040 0.000 0.766 371 K HN 0.324 nan 8.250 nan 0.000 0.474 372 E N 0.819 121.101 120.200 0.136 0.000 2.102 372 E HA -0.015 4.337 4.350 0.002 0.000 0.190 372 E C 1.839 178.611 176.600 0.286 0.000 0.971 372 E CA 0.426 56.940 56.400 0.190 0.000 0.821 372 E CB 0.123 29.912 29.700 0.148 0.000 0.777 372 E HN 0.227 nan 8.360 nan 0.000 0.460 373 K N 0.810 121.369 120.400 0.264 0.000 2.057 373 K HA -0.136 4.186 4.320 0.002 0.000 0.206 373 K C 2.068 178.817 176.600 0.249 0.000 1.050 373 K CA 0.965 57.459 56.287 0.344 0.000 0.935 373 K CB 0.072 32.719 32.500 0.246 0.000 0.715 373 K HN -0.048 nan 8.250 nan 0.000 0.439 374 E N 0.588 120.894 120.200 0.177 0.000 2.038 374 E HA -0.195 4.157 4.350 0.002 0.000 0.195 374 E C 1.718 178.407 176.600 0.149 0.000 1.000 374 E CA 1.096 57.575 56.400 0.133 0.000 0.803 374 E CB -0.488 29.276 29.700 0.106 0.000 0.750 374 E HN 0.280 nan 8.360 nan 0.000 0.448 375 F N 1.134 121.117 119.950 0.055 0.000 2.065 375 F HA -0.220 4.305 4.527 -0.002 0.000 0.298 375 F C 2.144 178.000 175.800 0.092 0.000 1.112 375 F CA 1.399 59.426 58.000 0.046 0.000 1.212 375 F CB -0.130 38.899 39.000 0.049 0.000 0.975 375 F HN -0.042 nan 8.300 nan 0.000 0.476 376 L N 0.145 121.454 121.223 0.144 0.000 2.093 376 L HA -0.216 4.126 4.340 0.002 0.000 0.208 376 L C 2.440 179.422 176.870 0.188 0.000 1.085 376 L CA 1.432 56.327 54.840 0.092 0.000 0.755 376 L CB -0.754 41.476 42.059 0.284 0.000 0.904 376 L HN 0.167 nan 8.230 nan 0.000 0.435 377 K N 0.424 120.969 120.400 0.242 0.000 2.063 377 K HA -0.210 4.112 4.320 0.002 0.000 0.208 377 K C 2.111 178.769 176.600 0.096 0.000 1.048 377 K CA 1.528 57.913 56.287 0.163 0.000 0.928 377 K CB -0.016 32.508 32.500 0.040 0.000 0.713 377 K HN 0.325 nan 8.250 nan 0.000 0.442 378 K N 0.356 120.727 120.400 -0.047 0.000 2.116 378 K HA -0.078 4.244 4.320 0.002 0.000 0.203 378 K C 1.919 178.439 176.600 -0.134 0.000 1.052 378 K CA 0.531 56.738 56.287 -0.132 0.000 0.952 378 K CB -0.092 32.256 32.500 -0.253 0.000 0.729 378 K HN -0.023 nan 8.250 nan 0.000 0.446 379 L N 2.269 123.345 121.223 -0.246 0.000 2.191 379 L HA -0.113 4.229 4.340 0.002 0.000 0.212 379 L C 2.031 178.857 176.870 -0.073 0.000 1.103 379 L CA 1.694 56.389 54.840 -0.240 0.000 0.769 379 L CB -0.396 41.383 42.059 -0.465 0.000 0.908 379 L HN 0.045 nan 8.230 nan 0.000 0.438 380 K N -0.848 119.548 120.400 -0.007 0.000 2.209 380 K HA -0.136 4.186 4.320 0.002 0.000 0.204 380 K C 1.953 178.571 176.600 0.030 0.000 1.048 380 K CA 1.143 57.459 56.287 0.049 0.000 0.940 380 K CB -0.061 32.518 32.500 0.133 0.000 0.729 380 K HN 0.419 nan 8.250 nan 0.000 0.451 381 L N 0.677 121.914 121.223 0.024 0.000 2.156 381 L HA -0.133 4.208 4.340 0.002 0.000 0.208 381 L C 1.372 178.245 176.870 0.005 0.000 1.095 381 L CA 0.955 55.810 54.840 0.025 0.000 0.770 381 L CB -0.232 41.847 42.059 0.033 0.000 0.914 381 L HN 0.196 nan 8.230 nan 0.000 0.439 382 D N 0.331 120.725 120.400 -0.009 0.000 2.349 382 D HA 0.022 4.663 4.640 0.002 0.000 0.215 382 D C 1.643 177.931 176.300 -0.021 0.000 1.016 382 D CA 0.704 54.700 54.000 -0.007 0.000 0.870 382 D CB 0.586 41.385 40.800 -0.002 0.000 0.917 382 D HN 0.502 nan 8.370 nan 0.000 0.524 383 I N -1.998 118.541 120.570 -0.051 0.000 3.927 383 I HA 0.164 4.335 4.170 0.002 0.000 0.332 383 I C -0.254 175.711 176.117 -0.253 0.000 1.485 383 I CA -0.384 60.807 61.300 -0.182 0.000 1.131 383 I CB 0.301 38.230 38.000 -0.119 0.000 1.092 383 I HN -0.370 nan 8.210 nan 0.000 0.410 384 Q N 3.783 123.511 119.800 -0.120 0.000 2.293 384 Q HA 0.474 4.816 4.340 0.002 0.000 0.251 384 Q C -2.244 173.710 176.000 -0.078 0.000 0.930 384 Q CA -1.660 54.093 55.803 -0.083 0.000 0.893 384 Q CB 0.861 29.596 28.738 -0.006 0.000 1.215 384 Q HN 0.274 nan 8.270 nan 0.000 0.425 385 P HA 0.146 nan 4.420 nan 0.000 0.281 385 P C -1.144 176.205 177.300 0.082 0.000 1.264 385 P CA -0.564 62.530 63.100 -0.010 0.000 0.824 385 P CB 0.626 32.309 31.700 -0.028 0.000 1.092 386 Y N 1.268 121.574 120.300 0.011 0.000 2.595 386 Y HA 0.283 4.833 4.550 0.000 0.000 0.347 386 Y C -0.445 175.531 175.900 0.127 0.000 1.025 386 Y CA 0.009 58.132 58.100 0.038 0.000 1.295 386 Y CB -0.101 38.310 38.460 -0.081 0.000 1.147 386 Y HN 0.161 nan 8.280 nan 0.000 0.515 387 D N 6.517 126.858 120.400 -0.097 0.000 2.375 387 D HA 0.190 4.832 4.640 0.002 0.000 0.259 387 D C 0.813 177.051 176.300 -0.103 0.000 1.235 387 D CA -0.177 53.792 54.000 -0.052 0.000 0.924 387 D CB 0.438 41.218 40.800 -0.032 0.000 1.143 387 D HN 0.671 nan 8.370 nan 0.000 0.529 388 I N 1.957 122.499 120.570 -0.048 0.000 2.151 388 I HA -0.290 3.882 4.170 0.002 0.000 0.243 388 I C 1.967 178.042 176.117 -0.070 0.000 1.080 388 I CA 0.740 62.021 61.300 -0.032 0.000 1.339 388 I CB -0.075 38.007 38.000 0.136 0.000 1.039 388 I HN 0.290 nan 8.210 nan 0.000 0.409 389 N N 0.218 118.918 118.700 0.001 0.000 2.223 389 N HA -0.213 4.528 4.740 0.002 0.000 0.185 389 N C 1.847 177.306 175.510 -0.084 0.000 1.016 389 N CA 1.108 54.156 53.050 -0.003 0.000 0.863 389 N CB -0.200 38.311 38.487 0.041 0.000 0.983 389 N HN 0.318 nan 8.380 nan 0.000 0.429 390 Q N 0.747 120.481 119.800 -0.109 0.000 2.049 390 Q HA -0.005 4.336 4.340 0.002 0.000 0.198 390 Q C 1.968 177.842 176.000 -0.210 0.000 0.971 390 Q CA 1.212 56.938 55.803 -0.129 0.000 0.833 390 Q CB -0.167 28.509 28.738 -0.104 0.000 0.896 390 Q HN 0.112 nan 8.270 nan 0.000 0.434 391 R N -0.042 120.245 120.500 -0.355 0.000 2.094 391 R HA -0.134 4.208 4.340 0.002 0.000 0.239 391 R C 2.046 178.141 176.300 -0.340 0.000 1.137 391 R CA 1.860 57.659 56.100 -0.501 0.000 0.943 391 R CB -0.902 28.746 30.300 -1.087 0.000 0.850 391 R HN 0.416 nan 8.270 nan 0.000 0.433 392 L N 0.126 121.180 121.223 -0.282 0.000 2.012 392 L HA -0.219 4.122 4.340 0.002 0.000 0.210 392 L C 2.865 179.636 176.870 -0.164 0.000 1.073 392 L CA 2.069 56.782 54.840 -0.212 0.000 0.748 392 L CB -0.559 41.376 42.059 -0.206 0.000 0.891 392 L HN 0.468 nan 8.230 nan 0.000 0.431 393 Q N -0.025 119.694 119.800 -0.135 0.000 2.050 393 Q HA -0.240 4.101 4.340 0.002 0.000 0.202 393 Q C 1.729 177.681 176.000 -0.080 0.000 0.980 393 Q CA 1.966 57.720 55.803 -0.083 0.000 0.840 393 Q CB 0.044 28.747 28.738 -0.058 0.000 0.898 393 Q HN 0.417 nan 8.270 nan 0.000 0.424 394 D N -0.036 120.293 120.400 -0.119 0.000 2.149 394 D HA -0.137 4.504 4.640 0.002 0.000 0.198 394 D C 1.834 178.056 176.300 -0.129 0.000 0.990 394 D CA 2.020 55.940 54.000 -0.134 0.000 0.839 394 D CB -0.245 40.451 40.800 -0.174 0.000 0.948 394 D HN 0.525 nan 8.370 nan 0.000 0.460 395 T N -3.839 110.622 114.554 -0.156 0.000 3.081 395 T HA 0.312 4.663 4.350 0.002 0.000 0.250 395 T C 1.632 176.195 174.700 -0.229 0.000 1.100 395 T CA 0.575 62.575 62.100 -0.167 0.000 1.038 395 T CB 0.356 69.115 68.868 -0.182 0.000 0.962 395 T HN 0.189 nan 8.240 nan 0.000 0.516 396 G N 0.912 109.595 108.800 -0.195 0.000 2.179 396 G HA2 0.077 4.039 3.960 0.002 0.000 0.257 396 G HA3 0.077 4.039 3.960 0.002 0.000 0.257 396 G C 1.115 175.857 174.900 -0.264 0.000 1.010 396 G CA 0.513 45.468 45.100 -0.242 0.000 0.736 396 G HN 1.767 nan 8.290 nan 0.000 0.513 397 G N -1.539 107.144 108.800 -0.195 0.000 2.213 397 G HA2 -0.217 3.744 3.960 0.002 0.000 0.236 397 G HA3 -0.217 3.744 3.960 0.002 0.000 0.236 397 G C 0.634 175.448 174.900 -0.144 0.000 0.991 397 G CA 0.353 45.363 45.100 -0.151 0.000 0.629 397 G HN 1.387 nan 8.290 nan 0.000 0.517 398 L N 2.639 123.750 121.223 -0.187 0.000 2.511 398 L HA 0.319 4.661 4.340 0.002 0.000 0.239 398 L C 2.256 179.052 176.870 -0.123 0.000 1.400 398 L CA 0.011 54.769 54.840 -0.137 0.000 1.226 398 L CB -0.370 41.602 42.059 -0.145 0.000 1.475 398 L HN 0.526 nan 8.230 nan 0.000 0.428 399 I N -3.804 116.701 120.570 -0.108 0.000 3.241 399 I HA -0.102 4.069 4.170 0.002 0.000 0.280 399 I C 0.733 176.802 176.117 -0.079 0.000 1.320 399 I CA 0.920 62.158 61.300 -0.103 0.000 1.413 399 I CB -0.140 37.812 38.000 -0.080 0.000 1.060 399 I HN 0.319 nan 8.210 nan 0.000 0.500 400 D N 1.213 121.565 120.400 -0.080 0.000 2.349 400 D HA 0.103 4.744 4.640 0.002 0.000 0.214 400 D C 0.574 176.781 176.300 -0.155 0.000 1.063 400 D CA 0.217 54.166 54.000 -0.084 0.000 0.847 400 D CB 0.371 41.136 40.800 -0.059 0.000 0.933 400 D HN 0.290 nan 8.370 nan 0.000 0.513 401 S N 2.749 118.332 115.700 -0.195 0.000 2.546 401 S HA 0.053 4.525 4.470 0.002 0.000 0.290 401 S C -2.038 172.341 174.600 -0.368 0.000 1.290 401 S CA -0.587 57.389 58.200 -0.372 0.000 1.069 401 S CB 0.874 63.901 63.200 -0.288 0.000 0.846 401 S HN 0.139 nan 8.310 nan 0.000 0.495 402 P HA 0.142 nan 4.420 nan 0.000 0.225 402 P C 0.058 177.223 177.300 -0.224 0.000 1.768 402 P CA -0.212 62.702 63.100 -0.311 0.000 0.943 402 P CB -0.597 30.920 31.700 -0.305 0.000 1.936 403 S N 0.013 115.607 115.700 -0.176 0.000 2.554 403 S HA 0.317 4.789 4.470 0.002 0.000 0.226 403 S C 0.784 175.355 174.600 -0.049 0.000 0.980 403 S CA -0.437 57.703 58.200 -0.099 0.000 0.939 403 S CB -0.642 62.501 63.200 -0.094 0.000 0.832 403 S HN 0.415 nan 8.310 nan 0.000 0.486 404 I N -2.650 117.899 120.570 -0.036 0.000 3.093 404 I HA 0.469 4.640 4.170 0.002 0.000 0.308 404 I C -0.895 175.233 176.117 0.018 0.000 1.303 404 I CA -1.133 60.175 61.300 0.013 0.000 0.975 404 I CB 1.356 39.392 38.000 0.061 0.000 1.286 404 I HN -0.106 nan 8.210 nan 0.000 0.459 405 N N 2.538 121.259 118.700 0.035 0.000 2.138 405 N HA -0.122 4.620 4.740 0.002 0.000 0.271 405 N C 0.661 176.187 175.510 0.027 0.000 1.272 405 N CA 0.273 53.340 53.050 0.028 0.000 0.819 405 N CB 0.861 39.367 38.487 0.031 0.000 1.052 405 N HN 0.832 nan 8.380 nan 0.000 0.479 406 L N 4.718 125.948 121.223 0.012 0.000 2.013 406 L HA -0.190 4.152 4.340 0.002 0.000 0.212 406 L C 1.727 178.608 176.870 0.017 0.000 1.073 406 L CA 1.915 56.761 54.840 0.009 0.000 0.753 406 L CB -0.624 41.435 42.059 -0.001 0.000 0.890 406 L HN 0.621 nan 8.230 nan 0.000 0.432 407 D N -0.948 119.459 120.400 0.011 0.000 2.117 407 D HA -0.161 4.480 4.640 0.002 0.000 0.197 407 D C 2.232 178.535 176.300 0.005 0.000 0.987 407 D CA 1.768 55.769 54.000 0.003 0.000 0.829 407 D CB -0.036 40.759 40.800 -0.008 0.000 0.961 407 D HN 0.337 nan 8.370 nan 0.000 0.460 408 V N 0.986 120.911 119.914 0.018 0.000 2.379 408 V HA -0.166 3.956 4.120 0.002 0.000 0.245 408 V C 2.580 178.732 176.094 0.097 0.000 1.044 408 V CA 1.097 63.408 62.300 0.018 0.000 1.036 408 V CB -0.423 31.428 31.823 0.046 0.000 0.664 408 V HN 0.091 nan 8.190 nan 0.000 0.453 409 R N 0.370 120.953 120.500 0.138 0.000 2.113 409 R HA -0.263 4.079 4.340 0.002 0.000 0.244 409 R C 2.368 178.757 176.300 0.147 0.000 1.142 409 R CA 2.107 58.310 56.100 0.171 0.000 0.953 409 R CB -0.168 30.173 30.300 0.068 0.000 0.860 409 R HN 0.477 nan 8.270 nan 0.000 0.438 410 K N -0.481 119.968 120.400 0.082 0.000 2.097 410 K HA -0.174 4.148 4.320 0.002 0.000 0.205 410 K C 2.133 178.778 176.600 0.076 0.000 1.050 410 K CA 1.250 57.576 56.287 0.065 0.000 0.938 410 K CB -0.080 32.439 32.500 0.031 0.000 0.718 410 K HN 0.033 nan 8.250 nan 0.000 0.442 411 Q N 0.171 120.005 119.800 0.056 0.000 2.079 411 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 411 Q C 1.531 177.627 176.000 0.160 0.000 0.974 411 Q CA 1.646 57.473 55.803 0.039 0.000 0.840 411 Q CB -0.321 28.374 28.738 -0.072 0.000 0.898 411 Q HN 0.454 nan 8.270 nan 0.000 0.430 412 Y N 0.272 120.689 120.300 0.194 0.000 2.128 412 Y HA -0.229 4.322 4.550 0.002 0.000 0.284 412 Y C 2.359 178.311 175.900 0.087 0.000 1.154 412 Y CA 1.414 59.591 58.100 0.129 0.000 1.149 412 Y CB -0.009 38.456 38.460 0.009 0.000 0.976 412 Y HN 0.070 nan 8.280 nan 0.000 0.505 413 K N 0.344 120.884 120.400 0.233 0.000 2.032 413 K HA -0.252 4.069 4.320 0.002 0.000 0.209 413 K C 2.221 178.894 176.600 0.122 0.000 1.048 413 K CA 1.553 57.922 56.287 0.136 0.000 0.927 413 K CB -0.192 32.362 32.500 0.091 0.000 0.712 413 K HN 0.269 nan 8.250 nan 0.000 0.441 414 R N 0.461 121.029 120.500 0.112 0.000 2.073 414 R HA -0.126 4.216 4.340 0.002 0.000 0.234 414 R C 1.944 178.307 176.300 0.105 0.000 1.134 414 R CA 1.846 57.998 56.100 0.087 0.000 0.952 414 R CB -0.125 30.211 30.300 0.060 0.000 0.850 414 R HN 0.199 nan 8.270 nan 0.000 0.433 415 D N 0.333 120.818 120.400 0.142 0.000 2.123 415 D HA -0.173 4.469 4.640 0.002 0.000 0.196 415 D C 1.849 178.244 176.300 0.158 0.000 0.992 415 D CA 1.245 55.338 54.000 0.155 0.000 0.833 415 D CB -0.143 40.800 40.800 0.238 0.000 0.954 415 D HN 0.245 nan 8.370 nan 0.000 0.455 416 I N 0.533 121.220 120.570 0.194 0.000 2.179 416 I HA -0.282 3.889 4.170 0.002 0.000 0.242 416 I C 2.501 178.731 176.117 0.189 0.000 1.088 416 I CA 1.087 62.523 61.300 0.227 0.000 1.357 416 I CB -0.178 37.935 38.000 0.188 0.000 1.051 416 I HN -0.046 nan 8.210 nan 0.000 0.409 417 Q N 0.418 120.299 119.800 0.135 0.000 2.096 417 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 417 Q C 2.060 178.124 176.000 0.107 0.000 0.982 417 Q CA 1.629 57.498 55.803 0.110 0.000 0.850 417 Q CB -0.135 28.652 28.738 0.082 0.000 0.901 417 Q HN 0.436 nan 8.270 nan 0.000 0.422 418 N N 0.193 118.949 118.700 0.094 0.000 2.166 418 N HA -0.117 4.625 4.740 0.002 0.000 0.186 418 N C 1.639 177.197 175.510 0.079 0.000 1.019 418 N CA 1.099 54.195 53.050 0.076 0.000 0.856 418 N CB -0.053 38.468 38.487 0.057 0.000 0.993 418 N HN 0.295 nan 8.380 nan 0.000 0.426 419 I N 0.770 121.384 120.570 0.074 0.000 2.406 419 I HA -0.169 4.002 4.170 0.002 0.000 0.249 419 I C 1.403 177.568 176.117 0.079 0.000 1.122 419 I CA 0.748 62.050 61.300 0.003 0.000 1.431 419 I CB -0.202 37.681 38.000 -0.195 0.000 1.087 419 I HN -0.062 nan 8.210 nan 0.000 0.424 420 D N 1.561 122.070 120.400 0.180 0.000 2.133 420 D HA -0.197 4.444 4.640 0.002 0.000 0.195 420 D C 2.219 178.627 176.300 0.181 0.000 0.997 420 D CA 1.736 55.862 54.000 0.209 0.000 0.840 420 D CB -0.125 40.785 40.800 0.183 0.000 0.947 420 D HN 0.366 nan 8.370 nan 0.000 0.452 421 A N 0.311 123.231 122.820 0.166 0.000 1.968 421 A HA -0.033 4.288 4.320 0.002 0.000 0.217 421 A C 2.380 180.144 177.584 0.300 0.000 1.169 421 A CA 0.512 52.662 52.037 0.189 0.000 0.638 421 A CB -0.499 18.579 19.000 0.130 0.000 0.812 421 A HN 0.183 nan 8.150 nan 0.000 0.446 422 L N -0.482 120.899 121.223 0.264 0.000 2.056 422 L HA -0.028 4.313 4.340 0.002 0.000 0.207 422 L C 0.625 177.748 176.870 0.422 0.000 1.078 422 L CA 0.591 55.650 54.840 0.366 0.000 0.749 422 L CB -0.427 41.781 42.059 0.249 0.000 0.901 422 L HN 0.289 nan 8.230 nan 0.000 0.433 423 L N 1.208 122.565 121.223 0.223 0.000 2.391 423 L HA 0.003 4.344 4.340 0.002 0.000 0.249 423 L C 1.064 177.969 176.870 0.059 0.000 1.308 423 L CA -0.155 54.710 54.840 0.041 0.000 1.209 423 L CB -0.614 41.464 42.059 0.031 0.000 1.401 423 L HN 0.381 nan 8.230 nan 0.000 0.416 424 H N -1.651 117.518 119.070 0.165 0.000 2.740 424 H HA 0.123 4.680 4.556 0.002 0.000 0.265 424 H C 0.726 176.119 175.328 0.108 0.000 0.978 424 H CA -0.418 55.712 56.048 0.138 0.000 1.198 424 H CB 0.255 30.118 29.762 0.167 0.000 1.467 424 H HN 0.449 nan 8.280 nan 0.000 0.511 425 Q N 2.715 122.396 119.800 -0.198 0.000 2.331 425 Q HA 0.231 4.572 4.340 0.002 0.000 0.257 425 Q C -0.226 175.827 176.000 0.088 0.000 0.957 425 Q CA -0.637 55.164 55.803 -0.004 0.000 0.923 425 Q CB 0.943 29.655 28.738 -0.044 0.000 1.212 425 Q HN 0.499 nan 8.270 nan 0.000 0.443 426 S N 3.352 119.114 115.700 0.104 0.000 2.576 426 S HA -0.023 4.448 4.470 0.002 0.000 0.272 426 S C 1.049 175.772 174.600 0.206 0.000 1.352 426 S CA -0.534 57.741 58.200 0.125 0.000 1.021 426 S CB 0.628 63.875 63.200 0.078 0.000 0.887 426 S HN 0.784 nan 8.310 nan 0.000 0.542 427 I N 2.541 123.206 120.570 0.158 0.000 2.493 427 I HA 0.225 4.396 4.170 0.002 0.000 0.254 427 I C 1.231 177.281 176.117 -0.112 0.000 1.160 427 I CA 1.614 62.956 61.300 0.070 0.000 1.445 427 I CB -1.125 36.919 38.000 0.073 0.000 1.086 427 I HN 1.279 nan 8.210 nan 0.000 0.433 428 G N -0.917 107.884 108.800 0.003 0.000 2.675 428 G HA2 -0.173 3.788 3.960 0.002 0.000 0.686 428 G HA3 -0.173 3.788 3.960 0.002 0.000 0.686 428 G C 0.506 175.411 174.900 0.007 0.000 1.215 428 G CA -0.084 45.014 45.100 -0.004 0.000 0.777 428 G HN 0.366 nan 8.290 nan 0.000 0.638 429 S N -0.258 115.431 115.700 -0.019 0.000 2.555 429 S HA 0.009 4.481 4.470 0.002 0.000 0.230 429 S C 1.994 176.708 174.600 0.190 0.000 0.978 429 S CA 1.889 60.070 58.200 -0.031 0.000 0.934 429 S CB 0.108 63.263 63.200 -0.075 0.000 0.766 429 S HN 0.910 nan 8.310 nan 0.000 0.533 430 T N 2.141 116.762 114.554 0.113 0.000 2.976 430 T HA 0.301 4.653 4.350 0.002 0.000 0.257 430 T C 1.542 176.267 174.700 0.041 0.000 1.051 430 T CA 0.489 62.634 62.100 0.075 0.000 1.141 430 T CB -0.163 68.713 68.868 0.013 0.000 0.881 430 T HN 0.285 nan 8.240 nan 0.000 0.461 431 L N 0.335 121.566 121.223 0.014 0.000 2.253 431 L HA 0.132 4.474 4.340 0.002 0.000 0.205 431 L C 2.400 179.237 176.870 -0.056 0.000 1.078 431 L CA 0.622 55.423 54.840 -0.064 0.000 0.805 431 L CB -0.601 41.358 42.059 -0.167 0.000 0.963 431 L HN 0.400 nan 8.230 nan 0.000 0.459 432 Y N 1.865 122.106 120.300 -0.100 0.000 2.062 432 Y HA -0.346 4.206 4.550 0.002 0.000 0.276 432 Y C 2.183 178.025 175.900 -0.096 0.000 1.189 432 Y CA 1.992 60.046 58.100 -0.077 0.000 1.130 432 Y CB -1.077 37.353 38.460 -0.051 0.000 0.959 432 Y HN 0.348 nan 8.280 nan 0.000 0.499 433 N N 0.212 118.026 118.700 -1.476 0.000 2.398 433 N HA -0.054 4.687 4.740 0.002 0.000 0.188 433 N C 0.495 175.645 175.510 -0.600 0.000 1.122 433 N CA 0.420 52.807 53.050 -1.105 0.000 0.866 433 N CB -0.099 37.581 38.487 -1.345 0.000 0.970 433 N HN 0.514 nan 8.380 nan 0.000 0.462 434 K N 0.889 121.021 120.400 -0.447 0.000 2.373 434 K HA 0.286 4.608 4.320 0.002 0.000 0.202 434 K C 0.558 177.006 176.600 -0.254 0.000 1.025 434 K CA -0.043 56.069 56.287 -0.291 0.000 1.115 434 K CB 0.910 33.299 32.500 -0.185 0.000 0.858 434 K HN 0.434 nan 8.250 nan 0.000 0.525 435 I N -3.045 117.341 120.570 -0.307 0.000 2.775 435 I HA 0.414 4.585 4.170 0.002 0.000 0.295 435 I C -1.675 174.284 176.117 -0.263 0.000 1.287 435 I CA -1.209 59.967 61.300 -0.207 0.000 1.029 435 I CB 1.619 39.582 38.000 -0.062 0.000 1.282 435 I HN -0.296 nan 8.210 nan 0.000 0.426 436 Y N 4.775 125.042 120.300 -0.057 0.000 2.387 436 Y HA 0.734 5.285 4.550 0.002 0.000 0.336 436 Y C -0.211 175.505 175.900 -0.308 0.000 1.067 436 Y CA -0.851 57.122 58.100 -0.212 0.000 1.114 436 Y CB 1.951 40.250 38.460 -0.268 0.000 1.208 436 Y HN 0.464 nan 8.280 nan 0.000 0.458 437 L N 2.946 124.054 121.223 -0.191 0.000 2.334 437 L HA 0.569 4.910 4.340 0.002 0.000 0.270 437 L C -1.230 175.360 176.870 -0.466 0.000 1.018 437 L CA -0.951 53.784 54.840 -0.176 0.000 0.811 437 L CB 1.334 43.380 42.059 -0.022 0.000 1.271 437 L HN 0.486 nan 8.230 nan 0.000 0.443 438 Y N -0.399 119.940 120.300 0.065 0.000 2.536 438 Y HA 0.614 5.165 4.550 0.002 0.000 0.347 438 Y C -0.424 175.503 175.900 0.046 0.000 1.000 438 Y CA -0.823 57.316 58.100 0.066 0.000 1.051 438 Y CB 1.991 40.474 38.460 0.039 0.000 1.259 438 Y HN 0.423 nan 8.280 nan 0.000 0.468 439 E N 1.674 122.017 120.200 0.239 0.000 2.311 439 E HA 0.320 4.672 4.350 0.002 0.000 0.281 439 E C -1.796 174.930 176.600 0.210 0.000 0.905 439 E CA -0.809 55.667 56.400 0.127 0.000 0.778 439 E CB 1.043 30.708 29.700 -0.059 0.000 1.240 439 E HN 0.650 nan 8.360 nan 0.000 0.410 440 N N 3.668 122.447 118.700 0.131 0.000 2.479 440 N HA 0.428 5.169 4.740 0.002 0.000 0.285 440 N C -0.672 174.925 175.510 0.145 0.000 1.075 440 N CA -0.069 53.065 53.050 0.141 0.000 0.967 440 N CB 1.307 39.828 38.487 0.058 0.000 1.137 440 N HN 0.546 nan 8.380 nan 0.000 0.472 441 M N 1.486 121.214 119.600 0.213 0.000 2.433 441 M HA 0.337 4.818 4.480 0.002 0.000 0.290 441 M C -1.498 174.893 176.300 0.151 0.000 1.173 441 M CA -0.781 54.633 55.300 0.188 0.000 0.905 441 M CB 1.866 34.634 32.600 0.280 0.000 1.692 441 M HN 0.329 nan 8.290 nan 0.000 0.462 442 N N 3.722 122.480 118.700 0.096 0.000 2.430 442 N HA 0.218 4.959 4.740 0.002 0.000 0.265 442 N C 0.719 176.254 175.510 0.040 0.000 1.100 442 N CA 0.152 53.238 53.050 0.060 0.000 0.961 442 N CB 0.646 39.158 38.487 0.042 0.000 1.075 442 N HN 0.822 nan 8.380 nan 0.000 0.478 443 I N 3.288 123.856 120.570 -0.004 0.000 2.248 443 I HA -0.347 3.824 4.170 0.002 0.000 0.248 443 I C 1.421 177.490 176.117 -0.080 0.000 1.107 443 I CA 1.225 62.477 61.300 -0.080 0.000 1.373 443 I CB -0.260 37.648 38.000 -0.153 0.000 1.055 443 I HN 0.620 nan 8.210 nan 0.000 0.418 444 N N 0.915 119.592 118.700 -0.039 0.000 2.519 444 N HA -0.143 4.598 4.740 0.002 0.000 0.186 444 N C 1.210 176.716 175.510 -0.007 0.000 1.062 444 N CA 0.413 53.450 53.050 -0.023 0.000 0.910 444 N CB -0.136 38.350 38.487 -0.002 0.000 0.958 444 N HN 0.384 nan 8.380 nan 0.000 0.445 445 N N 0.170 118.870 118.700 -0.000 0.000 2.463 445 N HA 0.040 4.782 4.740 0.002 0.000 0.181 445 N C 1.189 176.701 175.510 0.004 0.000 1.078 445 N CA 0.610 53.673 53.050 0.021 0.000 0.902 445 N CB 0.301 38.810 38.487 0.037 0.000 0.970 445 N HN 0.345 nan 8.380 nan 0.000 0.451 446 L N -1.137 120.037 121.223 -0.081 0.000 2.526 446 L HA 0.212 4.554 4.340 0.002 0.000 0.210 446 L C -0.096 176.611 176.870 -0.271 0.000 1.048 446 L CA 0.618 55.322 54.840 -0.227 0.000 0.852 446 L CB 0.286 42.011 42.059 -0.556 0.000 1.128 446 L HN -0.163 nan 8.230 nan 0.000 0.482 447 T N 0.217 114.620 114.554 -0.252 0.000 3.008 447 T HA 0.423 4.775 4.350 0.002 0.000 0.328 447 T C 0.594 175.262 174.700 -0.053 0.000 1.020 447 T CA -0.200 61.829 62.100 -0.119 0.000 1.043 447 T CB 1.911 70.704 68.868 -0.125 0.000 1.010 447 T HN 0.118 nan 8.240 nan 0.000 0.466 448 A N 2.465 125.285 122.820 -0.001 0.000 2.067 448 A HA 0.016 4.337 4.320 0.002 0.000 0.219 448 A C 2.122 179.710 177.584 0.008 0.000 1.158 448 A CA 1.436 53.479 52.037 0.010 0.000 0.661 448 A CB -0.634 18.388 19.000 0.036 0.000 0.801 448 A HN 0.671 nan 8.150 nan 0.000 0.452 449 T N 0.551 115.115 114.554 0.016 0.000 2.612 449 T HA -0.037 4.314 4.350 0.002 0.000 0.251 449 T C 1.817 176.523 174.700 0.010 0.000 1.090 449 T CA 1.299 63.412 62.100 0.021 0.000 1.198 449 T CB -0.515 68.376 68.868 0.039 0.000 0.878 449 T HN 0.346 nan 8.240 nan 0.000 0.401 450 L N 1.010 122.241 121.223 0.014 0.000 2.129 450 L HA -0.117 4.224 4.340 0.002 0.000 0.212 450 L C 2.939 179.787 176.870 -0.037 0.000 1.087 450 L CA 1.406 56.247 54.840 0.001 0.000 0.757 450 L CB -1.353 40.718 42.059 0.021 0.000 0.896 450 L HN 0.443 nan 8.230 nan 0.000 0.434 451 G N 0.164 108.932 108.800 -0.052 0.000 2.476 451 G HA2 -0.265 3.697 3.960 0.002 0.000 0.218 451 G HA3 -0.265 3.697 3.960 0.002 0.000 0.218 451 G C 1.407 176.282 174.900 -0.041 0.000 1.164 451 G CA 0.738 45.799 45.100 -0.064 0.000 0.768 451 G HN 0.500 nan 8.290 nan 0.000 0.560 452 A N -0.608 122.199 122.820 -0.022 0.000 2.310 452 A HA 0.412 4.734 4.320 0.002 0.000 0.230 452 A C 0.723 178.300 177.584 -0.012 0.000 1.294 452 A CA 0.654 52.683 52.037 -0.014 0.000 0.898 452 A CB 0.079 19.077 19.000 -0.004 0.000 0.917 452 A HN 0.185 nan 8.150 nan 0.000 0.491 453 D N -1.781 118.608 120.400 -0.018 0.000 3.181 453 D HA 0.003 4.644 4.640 0.002 0.000 0.285 453 D C 0.369 176.659 176.300 -0.016 0.000 1.636 453 D CA -0.061 53.932 54.000 -0.012 0.000 0.848 453 D CB -0.414 40.387 40.800 0.001 0.000 1.521 453 D HN 0.389 nan 8.370 nan 0.000 0.485 454 L N -0.592 120.610 121.223 -0.035 0.000 2.731 454 L HA 0.382 4.724 4.340 0.002 0.000 0.240 454 L C -0.686 176.151 176.870 -0.055 0.000 1.120 454 L CA 0.267 55.081 54.840 -0.044 0.000 0.913 454 L CB 0.985 42.992 42.059 -0.086 0.000 1.213 454 L HN -0.261 nan 8.230 nan 0.000 0.515 455 V N 1.665 121.545 119.914 -0.057 0.000 2.370 455 V HA 0.195 4.316 4.120 0.002 0.000 0.279 455 V C -0.333 175.730 176.094 -0.052 0.000 1.029 455 V CA -0.766 61.493 62.300 -0.068 0.000 0.870 455 V CB 1.022 32.804 31.823 -0.068 0.000 0.984 455 V HN 0.154 nan 8.190 nan 0.000 0.451 456 D N 4.061 124.427 120.400 -0.056 0.000 2.982 456 D HA -0.106 4.535 4.640 0.002 0.000 0.222 456 D C 1.532 177.811 176.300 -0.035 0.000 1.124 456 D CA 0.877 54.851 54.000 -0.043 0.000 0.810 456 D CB 0.922 41.691 40.800 -0.051 0.000 1.152 456 D HN 0.710 nan 8.370 nan 0.000 0.538 457 S N 2.198 117.884 115.700 -0.023 0.000 2.368 457 S HA -0.299 4.172 4.470 0.002 0.000 0.226 457 S C 1.975 176.564 174.600 -0.019 0.000 1.044 457 S CA 1.991 60.181 58.200 -0.017 0.000 1.062 457 S CB -1.004 62.190 63.200 -0.010 0.000 0.931 457 S HN 0.746 nan 8.310 nan 0.000 0.440 458 T N 0.583 115.125 114.554 -0.019 0.000 2.623 458 T HA -0.056 4.295 4.350 0.002 0.000 0.254 458 T C 0.640 175.324 174.700 -0.026 0.000 1.075 458 T CA 1.206 63.295 62.100 -0.019 0.000 1.177 458 T CB -0.990 67.867 68.868 -0.017 0.000 0.869 458 T HN 0.339 nan 8.240 nan 0.000 0.403 459 D N 1.167 121.547 120.400 -0.033 0.000 2.380 459 D HA 0.299 4.941 4.640 0.002 0.000 0.230 459 D C 0.685 176.952 176.300 -0.054 0.000 1.154 459 D CA -0.276 53.699 54.000 -0.041 0.000 0.859 459 D CB -0.069 40.706 40.800 -0.043 0.000 1.045 459 D HN 0.377 nan 8.370 nan 0.000 0.495 460 N N 1.209 119.878 118.700 -0.052 0.000 2.272 460 N HA -0.171 4.570 4.740 0.002 0.000 0.185 460 N C 1.271 176.723 175.510 -0.098 0.000 1.014 460 N CA 1.273 54.284 53.050 -0.065 0.000 0.870 460 N CB 0.102 38.558 38.487 -0.050 0.000 0.975 460 N HN 0.506 nan 8.380 nan 0.000 0.433 461 T N -1.940 112.555 114.554 -0.098 0.000 3.227 461 T HA 0.111 4.462 4.350 0.002 0.000 0.257 461 T C 0.402 175.006 174.700 -0.160 0.000 1.162 461 T CA 0.478 62.496 62.100 -0.136 0.000 1.051 461 T CB 0.013 68.819 68.868 -0.104 0.000 0.953 461 T HN 0.023 nan 8.240 nan 0.000 0.535 462 K N 0.111 120.430 120.400 -0.135 0.000 2.444 462 K HA 0.631 4.952 4.320 0.002 0.000 0.252 462 K C -0.971 175.551 176.600 -0.130 0.000 0.993 462 K CA -1.089 55.118 56.287 -0.134 0.000 0.847 462 K CB 1.674 34.115 32.500 -0.097 0.000 1.340 462 K HN 0.003 nan 8.250 nan 0.000 0.446 463 I N 2.178 122.666 120.570 -0.138 0.000 2.359 463 I HA 0.134 4.305 4.170 0.002 0.000 0.294 463 I C -0.005 176.067 176.117 -0.074 0.000 0.987 463 I CA -0.688 60.542 61.300 -0.116 0.000 1.225 463 I CB 1.333 39.235 38.000 -0.163 0.000 1.366 463 I HN 0.636 nan 8.210 nan 0.000 0.466 464 N N 6.493 125.175 118.700 -0.029 0.000 2.427 464 N HA -0.003 4.738 4.740 0.002 0.000 0.269 464 N C 1.039 176.582 175.510 0.054 0.000 1.235 464 N CA -0.121 52.932 53.050 0.005 0.000 0.934 464 N CB 0.801 39.297 38.487 0.014 0.000 1.121 464 N HN 0.385 nan 8.380 nan 0.000 0.480 465 R N 3.260 123.784 120.500 0.039 0.000 2.159 465 R HA -0.104 4.237 4.340 0.002 0.000 0.237 465 R C 1.774 178.171 176.300 0.161 0.000 1.131 465 R CA 1.263 57.422 56.100 0.097 0.000 0.982 465 R CB -1.013 29.314 30.300 0.045 0.000 0.868 465 R HN 0.663 nan 8.270 nan 0.000 0.453 466 G N 1.518 110.378 108.800 0.101 0.000 2.434 466 G HA2 -0.196 3.766 3.960 0.002 0.000 0.214 466 G HA3 -0.196 3.766 3.960 0.002 0.000 0.214 466 G C 1.398 176.358 174.900 0.100 0.000 1.202 466 G CA 0.290 45.441 45.100 0.085 0.000 0.788 466 G HN 0.092 nan 8.290 nan 0.000 0.539 467 I N 0.500 121.129 120.570 0.098 0.000 2.127 467 I HA -0.075 4.096 4.170 0.002 0.000 0.241 467 I C 2.403 178.607 176.117 0.145 0.000 1.075 467 I CA 0.268 61.627 61.300 0.099 0.000 1.334 467 I CB -1.067 36.974 38.000 0.069 0.000 1.040 467 I HN 0.227 nan 8.210 nan 0.000 0.405 468 F N 1.676 121.654 119.950 0.047 0.000 2.141 468 F HA -0.367 4.161 4.527 0.002 0.000 0.300 468 F C 2.323 178.214 175.800 0.151 0.000 1.079 468 F CA 2.362 60.417 58.000 0.091 0.000 1.264 468 F CB -0.609 38.411 39.000 0.033 0.000 1.011 468 F HN 0.252 nan 8.300 nan 0.000 0.487 469 N N -0.287 118.434 118.700 0.035 0.000 2.244 469 N HA -0.155 4.587 4.740 0.002 0.000 0.183 469 N C 1.681 177.141 175.510 -0.084 0.000 1.016 469 N CA 1.399 54.412 53.050 -0.062 0.000 0.866 469 N CB -0.148 38.377 38.487 0.063 0.000 0.980 469 N HN 0.523 nan 8.380 nan 0.000 0.430 470 E N -0.151 120.046 120.200 -0.006 0.000 1.998 470 E HA -0.213 4.138 4.350 0.002 0.000 0.196 470 E C 1.523 178.119 176.600 -0.007 0.000 1.003 470 E CA 1.209 57.612 56.400 0.006 0.000 0.829 470 E CB -0.481 29.250 29.700 0.052 0.000 0.777 470 E HN 0.319 nan 8.360 nan 0.000 0.460 471 F N 2.438 122.325 119.950 -0.105 0.000 2.054 471 F HA -0.406 4.122 4.527 0.002 0.000 0.294 471 F C 2.442 178.162 175.800 -0.134 0.000 1.126 471 F CA 2.619 60.561 58.000 -0.096 0.000 1.226 471 F CB -0.339 38.585 39.000 -0.127 0.000 0.947 471 F HN -0.108 nan 8.300 nan 0.000 0.509 472 K N 0.475 120.709 120.400 -0.276 0.000 2.063 472 K HA -0.256 4.065 4.320 0.002 0.000 0.208 472 K C 2.328 178.771 176.600 -0.261 0.000 1.048 472 K CA 1.784 57.847 56.287 -0.372 0.000 0.928 472 K CB -0.406 31.751 32.500 -0.571 0.000 0.713 472 K HN 0.336 nan 8.250 nan 0.000 0.442 473 K N 0.275 120.549 120.400 -0.209 0.000 2.059 473 K HA -0.145 4.177 4.320 0.002 0.000 0.212 473 K C 0.964 177.464 176.600 -0.166 0.000 1.050 473 K CA 1.723 57.918 56.287 -0.154 0.000 0.927 473 K CB -0.071 32.361 32.500 -0.113 0.000 0.714 473 K HN 0.333 nan 8.250 nan 0.000 0.447 474 N N -0.304 118.272 118.700 -0.207 0.000 2.238 474 N HA -0.022 4.720 4.740 0.002 0.000 0.222 474 N C -0.663 174.685 175.510 -0.270 0.000 1.133 474 N CA -0.002 52.904 53.050 -0.240 0.000 0.854 474 N CB 0.414 38.746 38.487 -0.259 0.000 1.041 474 N HN -0.010 nan 8.380 nan 0.000 0.510 475 F N 2.210 121.876 119.950 -0.474 0.000 2.384 475 F HA 0.313 4.841 4.527 0.002 0.000 0.359 475 F C 0.951 176.534 175.800 -0.361 0.000 1.143 475 F CA -0.804 56.892 58.000 -0.505 0.000 1.216 475 F CB 0.613 39.228 39.000 -0.641 0.000 1.512 475 F HN -0.266 nan 8.300 nan 0.000 0.573 476 K N 3.794 124.027 120.400 -0.278 0.000 2.287 476 K HA 0.116 4.437 4.320 0.002 0.000 0.199 476 K C -0.565 175.933 176.600 -0.170 0.000 1.061 476 K CA 0.854 56.998 56.287 -0.238 0.000 0.976 476 K CB 0.101 32.530 32.500 -0.118 0.000 0.898 476 K HN 0.530 nan 8.250 nan 0.000 0.492 477 Y N -2.057 118.164 120.300 -0.131 0.000 2.615 477 Y HA 0.695 5.246 4.550 0.002 0.000 0.341 477 Y C -0.478 175.435 175.900 0.022 0.000 1.089 477 Y CA -1.721 56.326 58.100 -0.088 0.000 1.049 477 Y CB 1.426 39.855 38.460 -0.050 0.000 1.296 477 Y HN -0.142 nan 8.280 nan 0.000 0.470 478 S N 1.418 117.281 115.700 0.272 0.000 2.537 478 S HA 0.803 5.274 4.470 0.002 0.000 0.270 478 S C -1.806 172.915 174.600 0.200 0.000 1.142 478 S CA -0.558 57.816 58.200 0.290 0.000 0.870 478 S CB 1.149 64.596 63.200 0.412 0.000 1.112 478 S HN 0.746 nan 8.310 nan 0.000 0.466 479 I N 2.174 122.843 120.570 0.166 0.000 2.693 479 I HA 0.562 4.733 4.170 0.002 0.000 0.303 479 I C -0.048 176.098 176.117 0.049 0.000 1.025 479 I CA -0.632 60.722 61.300 0.090 0.000 1.086 479 I CB 2.307 40.355 38.000 0.080 0.000 1.268 479 I HN 0.638 nan 8.210 nan 0.000 0.440 480 S N 1.828 117.530 115.700 0.004 0.000 2.566 480 S HA 0.325 4.796 4.470 0.002 0.000 0.324 480 S C 0.396 174.964 174.600 -0.053 0.000 1.081 480 S CA -0.493 57.684 58.200 -0.038 0.000 1.105 480 S CB 0.857 64.013 63.200 -0.074 0.000 0.981 480 S HN 0.622 nan 8.310 nan 0.000 0.464 481 S N 3.704 119.373 115.700 -0.051 0.000 2.548 481 S HA 0.084 4.556 4.470 0.002 0.000 0.215 481 S C 0.714 175.199 174.600 -0.192 0.000 0.976 481 S CA -0.208 57.942 58.200 -0.083 0.000 0.908 481 S CB -0.184 63.002 63.200 -0.024 0.000 0.781 481 S HN 0.901 nan 8.310 nan 0.000 0.519 482 N N 0.086 118.668 118.700 -0.197 0.000 2.906 482 N HA 0.249 4.990 4.740 0.002 0.000 0.327 482 N C -1.300 174.028 175.510 -0.303 0.000 1.344 482 N CA -0.929 51.945 53.050 -0.294 0.000 0.823 482 N CB -0.086 38.311 38.487 -0.151 0.000 1.351 482 N HN 0.037 nan 8.380 nan 0.000 0.604 483 Y N -0.020 120.255 120.300 -0.042 0.000 2.535 483 Y HA 0.351 4.902 4.550 0.002 0.000 0.349 483 Y C 0.436 176.300 175.900 -0.060 0.000 0.992 483 Y CA -0.654 57.420 58.100 -0.043 0.000 1.248 483 Y CB 0.364 38.805 38.460 -0.032 0.000 1.124 483 Y HN 0.210 nan 8.280 nan 0.000 0.520 484 M N 4.541 124.166 119.600 0.041 0.000 2.269 484 M HA 0.110 4.592 4.480 0.002 0.000 0.350 484 M C -0.585 175.707 176.300 -0.013 0.000 1.429 484 M CA 0.775 56.060 55.300 -0.024 0.000 1.063 484 M CB 0.227 32.780 32.600 -0.079 0.000 1.841 484 M HN 0.514 nan 8.290 nan 0.000 0.455 485 I N 4.980 125.532 120.570 -0.030 0.000 2.330 485 I HA 0.270 4.441 4.170 0.002 0.000 0.286 485 I C -0.251 175.836 176.117 -0.050 0.000 1.025 485 I CA -0.676 60.598 61.300 -0.042 0.000 1.197 485 I CB 0.634 38.610 38.000 -0.039 0.000 1.358 485 I HN 0.406 nan 8.210 nan 0.000 0.467 486 V N 2.102 121.987 119.914 -0.048 0.000 2.769 486 V HA 0.591 4.712 4.120 0.002 0.000 0.312 486 V C -0.478 175.609 176.094 -0.012 0.000 1.058 486 V CA -0.817 61.469 62.300 -0.022 0.000 0.952 486 V CB 1.946 33.759 31.823 -0.017 0.000 1.019 486 V HN 0.420 nan 8.190 nan 0.000 0.445 487 D N 2.276 122.699 120.400 0.040 0.000 2.225 487 D HA 0.442 5.084 4.640 0.002 0.000 0.248 487 D C 1.133 177.495 176.300 0.102 0.000 1.096 487 D CA -0.169 53.846 54.000 0.025 0.000 0.863 487 D CB 2.567 43.386 40.800 0.030 0.000 1.156 487 D HN 0.546 nan 8.370 nan 0.000 0.450 488 I N 1.118 121.701 120.570 0.020 0.000 2.286 488 I HA -0.214 3.957 4.170 0.002 0.000 0.248 488 I C 0.625 176.854 176.117 0.187 0.000 1.115 488 I CA 1.087 62.444 61.300 0.095 0.000 1.392 488 I CB 0.053 38.071 38.000 0.031 0.000 1.065 488 I HN 0.178 nan 8.210 nan 0.000 0.418 489 N N 1.019 119.747 118.700 0.047 0.000 2.321 489 N HA 0.174 4.915 4.740 0.002 0.000 0.299 489 N C -0.654 174.729 175.510 -0.212 0.000 1.048 489 N CA -0.419 52.604 53.050 -0.045 0.000 0.836 489 N CB 1.470 39.922 38.487 -0.058 0.000 1.269 489 N HN 0.081 nan 8.380 nan 0.000 0.486 490 E N 1.139 120.933 120.200 -0.677 0.000 2.608 490 E HA -0.106 4.245 4.350 0.002 0.000 0.259 490 E C -0.148 176.279 176.600 -0.289 0.000 0.951 490 E CA 0.430 56.432 56.400 -0.663 0.000 0.945 490 E CB 0.886 30.004 29.700 -0.971 0.000 0.916 490 E HN 0.285 nan 8.360 nan 0.000 0.477 491 R N 5.033 125.430 120.500 -0.172 0.000 2.532 491 R HA 0.385 4.727 4.340 0.002 0.000 0.295 491 R C -2.375 173.850 176.300 -0.124 0.000 0.968 491 R CA -2.143 53.887 56.100 -0.116 0.000 0.916 491 R CB 1.027 31.283 30.300 -0.073 0.000 1.124 491 R HN 0.337 nan 8.270 nan 0.000 0.463 492 P HA 0.033 nan 4.420 nan 0.000 0.268 492 P C -0.859 176.367 177.300 -0.124 0.000 1.205 492 P CA -0.063 62.962 63.100 -0.126 0.000 0.771 492 P CB 0.841 32.497 31.700 -0.073 0.000 0.858 493 A N 3.777 126.471 122.820 -0.211 0.000 2.466 493 A HA 0.221 4.542 4.320 0.002 0.000 0.238 493 A C 0.754 178.321 177.584 -0.028 0.000 1.074 493 A CA -0.085 51.859 52.037 -0.155 0.000 0.774 493 A CB -0.334 18.478 19.000 -0.314 0.000 1.015 493 A HN 0.574 nan 8.150 nan 0.000 0.498 494 L N -0.088 121.143 121.223 0.013 0.000 2.718 494 L HA 0.180 4.522 4.340 0.002 0.000 0.166 494 L C 1.356 178.264 176.870 0.064 0.000 1.893 494 L CA -0.590 54.270 54.840 0.033 0.000 2.845 494 L CB -0.230 41.844 42.059 0.026 0.000 2.993 494 L HN 0.799 nan 8.230 nan 0.000 0.684 495 D N 0.159 120.590 120.400 0.052 0.000 2.087 495 D HA -0.114 4.527 4.640 0.002 0.000 0.210 495 D C 0.863 177.202 176.300 0.065 0.000 0.973 495 D CA 1.392 55.423 54.000 0.053 0.000 0.882 495 D CB -0.321 40.501 40.800 0.037 0.000 1.019 495 D HN 0.396 nan 8.370 nan 0.000 0.450 496 N N 1.029 119.761 118.700 0.053 0.000 2.597 496 N HA 0.084 4.826 4.740 0.002 0.000 0.269 496 N C -0.828 174.725 175.510 0.072 0.000 1.204 496 N CA 0.046 53.127 53.050 0.052 0.000 0.947 496 N CB 0.014 38.520 38.487 0.032 0.000 1.258 496 N HN 0.229 nan 8.380 nan 0.000 0.508 497 E N 0.723 120.988 120.200 0.108 0.000 2.490 497 E HA 0.210 4.561 4.350 0.002 0.000 0.232 497 E C 0.315 177.041 176.600 0.211 0.000 1.091 497 E CA -0.383 56.089 56.400 0.120 0.000 1.050 497 E CB 0.494 30.238 29.700 0.074 0.000 1.342 497 E HN 0.151 nan 8.360 nan 0.000 0.454 498 R N 0.513 121.129 120.500 0.193 0.000 2.317 498 R HA 0.211 4.552 4.340 0.002 0.000 0.208 498 R C 0.368 176.799 176.300 0.219 0.000 0.914 498 R CA 0.159 56.421 56.100 0.270 0.000 1.060 498 R CB 0.101 30.437 30.300 0.060 0.000 1.015 498 R HN 0.325 nan 8.270 nan 0.000 0.498 499 L N 1.727 123.045 121.223 0.159 0.000 2.307 499 L HA 0.393 4.734 4.340 0.002 0.000 0.284 499 L C 0.058 177.042 176.870 0.189 0.000 1.023 499 L CA -0.458 54.464 54.840 0.137 0.000 0.810 499 L CB 1.488 43.654 42.059 0.178 0.000 1.231 499 L HN -0.283 nan 8.230 nan 0.000 0.423 500 K N 3.735 124.209 120.400 0.124 0.000 2.575 500 K HA 0.265 4.587 4.320 0.002 0.000 0.236 500 K C -1.496 175.212 176.600 0.180 0.000 0.976 500 K CA -0.551 55.828 56.287 0.154 0.000 0.985 500 K CB 1.251 33.777 32.500 0.044 0.000 1.198 500 K HN 0.340 nan 8.250 nan 0.000 0.464 501 W N 2.068 123.424 121.300 0.094 0.000 2.238 501 W HA 0.251 4.913 4.660 0.003 0.000 0.321 501 W C 0.796 177.320 176.519 0.008 0.000 1.293 501 W CA -0.372 57.008 57.345 0.059 0.000 1.204 501 W CB 0.579 30.071 29.460 0.055 0.000 1.167 501 W HN 0.343 nan 8.180 nan 0.000 0.553 502 R N 3.970 124.529 120.500 0.100 0.000 2.388 502 R HA 0.585 4.926 4.340 0.002 0.000 0.314 502 R C -1.358 174.844 176.300 -0.164 0.000 0.959 502 R CA -0.406 55.556 56.100 -0.229 0.000 0.851 502 R CB 0.277 30.385 30.300 -0.319 0.000 1.168 502 R HN 0.601 nan 8.270 nan 0.000 0.472 503 I N 2.605 123.088 120.570 -0.145 0.000 2.493 503 I HA 0.313 4.484 4.170 0.002 0.000 0.298 503 I C -0.274 175.899 176.117 0.093 0.000 0.998 503 I CA -0.757 60.553 61.300 0.017 0.000 1.137 503 I CB 2.113 40.134 38.000 0.035 0.000 1.310 503 I HN 0.494 nan 8.210 nan 0.000 0.445 504 Q N 4.945 124.828 119.800 0.139 0.000 2.333 504 Q HA 0.466 4.807 4.340 0.002 0.000 0.268 504 Q C -1.471 174.593 176.000 0.106 0.000 1.007 504 Q CA -0.954 54.939 55.803 0.151 0.000 0.810 504 Q CB 1.915 30.770 28.738 0.195 0.000 1.264 504 Q HN 0.430 nan 8.270 nan 0.000 0.452 505 L N 1.829 123.110 121.223 0.097 0.000 2.421 505 L HA 0.336 4.677 4.340 0.002 0.000 0.263 505 L C 0.469 177.437 176.870 0.162 0.000 1.122 505 L CA 0.260 55.163 54.840 0.105 0.000 0.804 505 L CB 1.350 43.463 42.059 0.090 0.000 1.150 505 L HN 0.679 nan 8.230 nan 0.000 0.457 506 S N 1.160 116.923 115.700 0.104 0.000 2.610 506 S HA 0.431 4.903 4.470 0.002 0.000 0.273 506 S C -1.897 172.698 174.600 -0.007 0.000 1.274 506 S CA -1.092 57.145 58.200 0.060 0.000 1.023 506 S CB 1.001 64.206 63.200 0.009 0.000 0.962 506 S HN 0.533 nan 8.310 nan 0.000 0.523 507 P HA -0.126 nan 4.420 nan 0.000 0.218 507 P C 0.522 177.760 177.300 -0.103 0.000 1.146 507 P CA 1.441 64.365 63.100 -0.293 0.000 0.813 507 P CB -0.196 31.161 31.700 -0.571 0.000 0.778 508 D N -2.927 117.431 120.400 -0.069 0.000 2.395 508 D HA 0.018 4.660 4.640 0.002 0.000 0.213 508 D C -0.146 176.164 176.300 0.016 0.000 1.110 508 D CA -0.012 53.977 54.000 -0.019 0.000 0.835 508 D CB -1.027 39.758 40.800 -0.025 0.000 0.965 508 D HN -0.046 nan 8.370 nan 0.000 0.505 509 T N 1.743 116.313 114.554 0.026 0.000 2.817 509 T HA 0.147 4.499 4.350 0.002 0.000 0.295 509 T C 0.584 175.318 174.700 0.057 0.000 0.958 509 T CA -0.195 61.929 62.100 0.040 0.000 1.157 509 T CB 0.746 69.642 68.868 0.046 0.000 0.898 509 T HN 0.049 nan 8.240 nan 0.000 0.536 510 R N 1.750 122.280 120.500 0.050 0.000 2.490 510 R HA 0.709 5.051 4.340 0.002 0.000 0.278 510 R C -0.100 176.200 176.300 -0.000 0.000 1.069 510 R CA -0.597 55.528 56.100 0.043 0.000 1.080 510 R CB 0.911 31.239 30.300 0.047 0.000 1.030 510 R HN 0.705 nan 8.270 nan 0.000 0.491 511 A N 0.642 123.417 122.820 -0.075 0.000 2.599 511 A HA 0.771 5.093 4.320 0.002 0.000 0.290 511 A C -1.161 175.988 177.584 -0.725 0.000 1.101 511 A CA -0.497 51.389 52.037 -0.251 0.000 0.674 511 A CB 2.001 20.912 19.000 -0.148 0.000 1.277 511 A HN 0.734 nan 8.150 nan 0.000 0.419 512 G N -1.201 107.034 108.800 -0.942 0.000 2.563 512 G HA2 0.560 4.521 3.960 0.002 0.000 0.302 512 G HA3 0.560 4.521 3.960 0.002 0.000 0.302 512 G C -1.602 172.654 174.900 -1.072 0.000 1.301 512 G CA -0.498 43.609 45.100 -1.655 0.000 0.965 512 G HN 1.169 nan 8.290 nan 0.000 0.480 513 Y N 1.160 120.887 120.300 -0.955 0.000 2.304 513 Y HA 0.662 5.214 4.550 0.003 0.000 0.328 513 Y C -0.371 175.548 175.900 0.032 0.000 1.123 513 Y CA -0.804 57.139 58.100 -0.263 0.000 1.218 513 Y CB 0.818 39.325 38.460 0.078 0.000 1.207 513 Y HN 0.327 nan 8.280 nan 0.000 0.495 514 L N 5.610 126.298 121.223 -0.891 0.000 2.346 514 L HA 0.398 4.739 4.340 0.002 0.000 0.276 514 L C -0.290 175.982 176.870 -0.996 0.000 1.006 514 L CA -1.355 53.094 54.840 -0.652 0.000 0.817 514 L CB 1.762 43.621 42.059 -0.333 0.000 1.272 514 L HN 0.622 nan 8.230 nan 0.000 0.421 515 E N 2.361 122.305 120.200 -0.426 0.000 2.459 515 E HA -0.023 4.328 4.350 0.002 0.000 0.264 515 E C -0.023 176.548 176.600 -0.049 0.000 1.055 515 E CA 0.178 56.538 56.400 -0.068 0.000 0.957 515 E CB -0.087 29.659 29.700 0.076 0.000 0.952 515 E HN 0.537 nan 8.360 nan 0.000 0.448 516 N N 0.603 119.427 118.700 0.206 0.000 2.869 516 N HA -0.147 4.595 4.740 0.002 0.000 0.249 516 N C 0.261 175.597 175.510 -0.290 0.000 1.104 516 N CA 1.042 54.142 53.050 0.083 0.000 0.760 516 N CB -1.602 36.893 38.487 0.014 0.000 1.108 516 N HN 1.011 nan 8.380 nan 0.000 0.555 517 G N -0.345 108.265 108.800 -0.316 0.000 2.298 517 G HA2 -0.321 3.641 3.960 0.002 0.000 0.287 517 G HA3 -0.321 3.641 3.960 0.002 0.000 0.287 517 G C -0.142 174.533 174.900 -0.375 0.000 1.075 517 G CA 1.023 45.667 45.100 -0.761 0.000 0.960 517 G HN 0.574 nan 8.290 nan 0.000 0.502 518 K N -1.163 119.067 120.400 -0.283 0.000 2.444 518 K HA 0.847 5.169 4.320 0.002 0.000 0.252 518 K C -0.046 176.431 176.600 -0.206 0.000 0.993 518 K CA -0.904 55.257 56.287 -0.209 0.000 0.847 518 K CB 1.919 34.299 32.500 -0.200 0.000 1.340 518 K HN 0.127 nan 8.250 nan 0.000 0.446 519 L N 2.184 123.328 121.223 -0.131 0.000 2.381 519 L HA 0.561 4.902 4.340 0.002 0.000 0.268 519 L C -0.806 175.976 176.870 -0.147 0.000 0.997 519 L CA -0.977 53.771 54.840 -0.153 0.000 0.818 519 L CB 1.891 43.904 42.059 -0.078 0.000 1.310 519 L HN 0.580 nan 8.230 nan 0.000 0.416 520 I N 3.694 124.151 120.570 -0.188 0.000 2.359 520 I HA 0.416 4.587 4.170 0.002 0.000 0.294 520 I C -0.823 175.230 176.117 -0.106 0.000 0.987 520 I CA -0.468 60.759 61.300 -0.121 0.000 1.225 520 I CB 0.962 38.883 38.000 -0.131 0.000 1.366 520 I HN 0.493 nan 8.210 nan 0.000 0.466 521 L N 6.291 127.503 121.223 -0.018 0.000 2.352 521 L HA 0.410 4.752 4.340 0.002 0.000 0.269 521 L C -0.043 176.902 176.870 0.126 0.000 1.034 521 L CA -0.958 53.889 54.840 0.012 0.000 0.806 521 L CB 1.355 43.418 42.059 0.007 0.000 1.244 521 L HN 0.627 nan 8.230 nan 0.000 0.447 522 Q N 1.613 121.478 119.800 0.108 0.000 2.386 522 Q HA 0.177 4.518 4.340 0.002 0.000 0.282 522 Q C -0.217 175.833 176.000 0.084 0.000 1.050 522 Q CA -0.403 55.504 55.803 0.173 0.000 0.918 522 Q CB 0.532 29.327 28.738 0.096 0.000 1.266 522 Q HN 0.584 nan 8.270 nan 0.000 0.423 523 R N 1.730 122.202 120.500 -0.047 0.000 2.652 523 R HA 0.141 4.482 4.340 0.002 0.000 0.271 523 R C -0.505 175.719 176.300 -0.126 0.000 1.129 523 R CA -0.334 55.590 56.100 -0.292 0.000 1.200 523 R CB 0.205 30.093 30.300 -0.687 0.000 1.146 523 R HN 0.862 nan 8.270 nan 0.000 0.581 524 N N -0.149 118.480 118.700 -0.118 0.000 2.738 524 N HA -0.156 4.585 4.740 0.002 0.000 0.249 524 N C -0.439 175.058 175.510 -0.022 0.000 1.047 524 N CA 1.453 54.474 53.050 -0.048 0.000 0.707 524 N CB -1.309 37.159 38.487 -0.032 0.000 0.937 524 N HN 0.644 nan 8.380 nan 0.000 0.545 525 I N -3.261 117.296 120.570 -0.022 0.000 2.707 525 I HA 0.828 4.999 4.170 0.002 0.000 0.309 525 I C 0.865 176.983 176.117 0.003 0.000 1.001 525 I CA -0.902 60.394 61.300 -0.006 0.000 1.129 525 I CB 1.780 39.778 38.000 -0.003 0.000 1.308 525 I HN 0.003 nan 8.210 nan 0.000 0.466 526 G N 4.212 113.016 108.800 0.008 0.000 2.400 526 G HA2 0.680 4.641 3.960 0.002 0.000 0.333 526 G HA3 0.680 4.641 3.960 0.002 0.000 0.333 526 G C -1.178 173.742 174.900 0.033 0.000 1.143 526 G CA -0.747 44.363 45.100 0.018 0.000 0.914 526 G HN 0.578 nan 8.290 nan 0.000 0.480 527 L N 0.635 121.895 121.223 0.063 0.000 2.386 527 L HA 0.451 4.792 4.340 0.002 0.000 0.271 527 L C -0.135 176.781 176.870 0.078 0.000 0.993 527 L CA -0.589 54.297 54.840 0.075 0.000 0.819 527 L CB 2.797 44.920 42.059 0.107 0.000 1.294 527 L HN 0.476 nan 8.230 nan 0.000 0.414 528 E N 3.277 123.505 120.200 0.048 0.000 2.109 528 E HA 0.375 4.726 4.350 0.002 0.000 0.278 528 E C -0.749 175.827 176.600 -0.039 0.000 0.954 528 E CA -0.766 55.648 56.400 0.022 0.000 0.779 528 E CB 1.367 31.079 29.700 0.020 0.000 1.093 528 E HN 0.309 nan 8.360 nan 0.000 0.401 529 I N 4.663 125.150 120.570 -0.138 0.000 2.494 529 I HA -0.026 4.145 4.170 0.002 0.000 0.289 529 I C 1.169 177.192 176.117 -0.157 0.000 1.106 529 I CA 0.318 61.462 61.300 -0.261 0.000 1.369 529 I CB 0.414 38.067 38.000 -0.579 0.000 1.410 529 I HN 0.465 nan 8.210 nan 0.000 0.523 530 K N 3.081 123.414 120.400 -0.112 0.000 2.168 530 K HA 0.123 4.444 4.320 0.002 0.000 0.201 530 K C 0.155 176.715 176.600 -0.066 0.000 1.049 530 K CA 0.712 56.961 56.287 -0.064 0.000 0.974 530 K CB 0.322 32.804 32.500 -0.030 0.000 0.792 530 K HN 0.561 nan 8.250 nan 0.000 0.463 531 D N -0.825 119.525 120.400 -0.083 0.000 2.717 531 D HA 0.284 4.926 4.640 0.002 0.000 0.223 531 D C -1.749 174.516 176.300 -0.058 0.000 1.240 531 D CA -0.425 53.543 54.000 -0.055 0.000 0.801 531 D CB 2.156 42.939 40.800 -0.028 0.000 1.556 531 D HN -0.304 nan 8.370 nan 0.000 0.462 532 V N 3.580 123.495 119.914 0.003 0.000 2.569 532 V HA 0.531 4.653 4.120 0.002 0.000 0.301 532 V C -0.468 175.784 176.094 0.263 0.000 1.044 532 V CA -0.731 61.624 62.300 0.092 0.000 0.874 532 V CB 1.576 33.446 31.823 0.078 0.000 1.002 532 V HN 0.442 nan 8.190 nan 0.000 0.424 533 Q N 3.294 123.251 119.800 0.262 0.000 2.528 533 Q HA 0.629 4.971 4.340 0.002 0.000 0.289 533 Q C -1.011 175.028 176.000 0.064 0.000 1.091 533 Q CA -0.781 55.156 55.803 0.223 0.000 0.797 533 Q CB 3.313 32.096 28.738 0.074 0.000 1.466 533 Q HN 0.597 nan 8.270 nan 0.000 0.436 534 I N 2.491 122.922 120.570 -0.230 0.000 2.336 534 I HA 0.427 4.599 4.170 0.002 0.000 0.292 534 I C 0.082 176.114 176.117 -0.142 0.000 0.991 534 I CA -0.637 60.469 61.300 -0.322 0.000 1.227 534 I CB 0.913 38.566 38.000 -0.578 0.000 1.366 534 I HN 0.548 nan 8.210 nan 0.000 0.466 535 I N 3.516 124.047 120.570 -0.064 0.000 3.145 535 I HA 0.581 4.752 4.170 0.002 0.000 0.313 535 I C -0.990 175.136 176.117 0.016 0.000 1.122 535 I CA -1.000 60.291 61.300 -0.014 0.000 0.987 535 I CB 2.250 40.263 38.000 0.020 0.000 1.236 535 I HN 0.377 nan 8.210 nan 0.000 0.453 536 K N 2.252 122.668 120.400 0.026 0.000 2.292 536 K HA 0.523 4.845 4.320 0.002 0.000 0.257 536 K C -1.331 175.324 176.600 0.092 0.000 0.940 536 K CA -0.505 55.809 56.287 0.045 0.000 0.811 536 K CB 1.518 34.019 32.500 0.002 0.000 1.120 536 K HN 0.735 nan 8.250 nan 0.000 0.428 537 Q N 1.684 121.593 119.800 0.182 0.000 2.285 537 Q HA 0.211 4.552 4.340 0.002 0.000 0.269 537 Q C -0.830 175.274 176.000 0.173 0.000 1.030 537 Q CA -0.512 55.387 55.803 0.161 0.000 0.788 537 Q CB 2.089 30.910 28.738 0.140 0.000 1.266 537 Q HN 0.852 nan 8.270 nan 0.000 0.438 538 S N 2.951 118.702 115.700 0.086 0.000 3.462 538 S HA -0.221 4.250 4.470 0.002 0.000 0.370 538 S C 0.067 174.704 174.600 0.062 0.000 1.028 538 S CA 1.258 59.499 58.200 0.068 0.000 1.119 538 S CB -0.976 62.268 63.200 0.074 0.000 0.906 538 S HN 0.896 nan 8.310 nan 0.000 0.471 539 E N -2.686 117.539 120.200 0.041 0.000 3.927 539 E HA -0.179 4.173 4.350 0.002 0.000 0.330 539 E C -0.067 176.522 176.600 -0.018 0.000 0.751 539 E CA 1.615 58.021 56.400 0.009 0.000 1.254 539 E CB -1.269 28.434 29.700 0.005 0.000 1.643 539 E HN 0.829 nan 8.360 nan 0.000 0.430 540 K N 0.592 120.984 120.400 -0.014 0.000 2.328 540 K HA 0.473 4.795 4.320 0.002 0.000 0.246 540 K C 0.027 176.455 176.600 -0.286 0.000 0.955 540 K CA -0.645 55.539 56.287 -0.172 0.000 0.817 540 K CB 1.848 34.206 32.500 -0.237 0.000 1.208 540 K HN -0.067 nan 8.250 nan 0.000 0.432 541 E N 1.530 121.494 120.200 -0.394 0.000 2.266 541 E HA 0.251 4.603 4.350 0.002 0.000 0.277 541 E C -1.038 175.210 176.600 -0.586 0.000 1.018 541 E CA -0.278 55.920 56.400 -0.335 0.000 0.840 541 E CB 0.919 30.475 29.700 -0.239 0.000 1.082 541 E HN 0.364 nan 8.360 nan 0.000 0.395 542 Y N 0.449 120.708 120.300 -0.068 0.000 2.581 542 Y HA 0.418 4.969 4.550 0.002 0.000 0.345 542 Y C -0.134 175.729 175.900 -0.061 0.000 1.036 542 Y CA -0.967 57.101 58.100 -0.053 0.000 1.042 542 Y CB 1.575 40.018 38.460 -0.029 0.000 1.289 542 Y HN 0.334 nan 8.280 nan 0.000 0.471 543 I N 2.417 123.064 120.570 0.128 0.000 2.321 543 I HA 0.385 4.556 4.170 0.002 0.000 0.291 543 I C -0.333 175.832 176.117 0.080 0.000 0.998 543 I CA -0.601 60.754 61.300 0.091 0.000 1.227 543 I CB 1.367 39.413 38.000 0.076 0.000 1.368 543 I HN 0.414 nan 8.210 nan 0.000 0.466 544 R N 7.412 127.954 120.500 0.071 0.000 2.254 544 R HA 0.563 4.904 4.340 0.002 0.000 0.318 544 R C -1.190 175.085 176.300 -0.042 0.000 1.031 544 R CA -0.104 56.007 56.100 0.018 0.000 0.905 544 R CB 0.613 30.925 30.300 0.021 0.000 1.050 544 R HN 0.611 nan 8.270 nan 0.000 0.456 545 I N 4.183 124.647 120.570 -0.178 0.000 2.382 545 I HA 0.208 4.379 4.170 0.002 0.000 0.285 545 I C -0.535 175.451 176.117 -0.218 0.000 1.007 545 I CA -0.583 60.512 61.300 -0.342 0.000 1.142 545 I CB 1.717 39.133 38.000 -0.974 0.000 1.289 545 I HN 0.540 nan 8.210 nan 0.000 0.453 546 D N 6.703 127.007 120.400 -0.161 0.000 2.313 546 D HA 0.539 5.180 4.640 0.002 0.000 0.239 546 D C -0.424 175.829 176.300 -0.078 0.000 1.142 546 D CA 0.154 54.083 54.000 -0.118 0.000 0.847 546 D CB 2.071 42.801 40.800 -0.117 0.000 1.082 546 D HN 0.581 nan 8.370 nan 0.000 0.480 547 A N 3.211 126.039 122.820 0.014 0.000 2.423 547 A HA 0.628 4.949 4.320 0.002 0.000 0.304 547 A C -0.573 177.056 177.584 0.075 0.000 1.104 547 A CA -0.755 51.321 52.037 0.065 0.000 0.757 547 A CB 2.073 21.208 19.000 0.225 0.000 1.313 547 A HN 0.437 nan 8.150 nan 0.000 0.423 548 K N 1.182 121.622 120.400 0.067 0.000 2.397 548 K HA 0.574 4.895 4.320 0.002 0.000 0.253 548 K C -1.367 175.273 176.600 0.066 0.000 0.932 548 K CA -0.523 55.809 56.287 0.074 0.000 0.795 548 K CB 1.885 34.424 32.500 0.065 0.000 1.159 548 K HN 0.477 nan 8.250 nan 0.000 0.424 549 V N 4.840 124.796 119.914 0.069 0.000 2.572 549 V HA 0.170 4.291 4.120 0.002 0.000 0.291 549 V C 0.168 176.287 176.094 0.040 0.000 1.039 549 V CA -0.071 62.260 62.300 0.051 0.000 1.055 549 V CB 0.837 32.690 31.823 0.049 0.000 0.969 549 V HN 0.597 nan 8.190 nan 0.000 0.482 550 V N 3.709 123.638 119.914 0.026 0.000 3.181 550 V HA 0.769 4.890 4.120 0.002 0.000 0.308 550 V C -2.931 173.163 176.094 0.001 0.000 1.214 550 V CA -2.756 59.550 62.300 0.011 0.000 1.053 550 V CB 2.254 34.079 31.823 0.003 0.000 1.069 550 V HN 0.641 nan 8.190 nan 0.000 0.441 551 P HA 0.272 nan 4.420 nan 0.000 0.271 551 P C 0.306 177.594 177.300 -0.021 0.000 1.216 551 P CA -0.133 62.960 63.100 -0.012 0.000 0.771 551 P CB 0.770 32.461 31.700 -0.015 0.000 0.864 552 K N 2.507 122.898 120.400 -0.015 0.000 2.063 552 K HA -0.182 4.140 4.320 0.002 0.000 0.208 552 K C 1.870 178.445 176.600 -0.040 0.000 1.048 552 K CA 2.130 58.404 56.287 -0.022 0.000 0.928 552 K CB -0.433 32.063 32.500 -0.008 0.000 0.713 552 K HN 0.523 nan 8.250 nan 0.000 0.442 553 S N 0.855 116.536 115.700 -0.031 0.000 2.387 553 S HA -0.242 4.229 4.470 0.002 0.000 0.230 553 S C 1.946 176.512 174.600 -0.057 0.000 1.035 553 S CA 1.640 59.819 58.200 -0.035 0.000 1.014 553 S CB -0.377 62.810 63.200 -0.021 0.000 0.836 553 S HN 0.420 nan 8.310 nan 0.000 0.466 554 K N 0.750 121.112 120.400 -0.062 0.000 2.283 554 K HA 0.105 4.427 4.320 0.002 0.000 0.202 554 K C 1.851 178.364 176.600 -0.145 0.000 1.048 554 K CA 1.116 57.354 56.287 -0.081 0.000 0.948 554 K CB -0.165 32.298 32.500 -0.061 0.000 0.742 554 K HN 0.522 nan 8.250 nan 0.000 0.458 555 I N 0.532 120.998 120.570 -0.173 0.000 2.731 555 I HA -0.137 4.035 4.170 0.002 0.000 0.260 555 I C 1.383 177.325 176.117 -0.292 0.000 1.138 555 I CA 0.390 61.493 61.300 -0.328 0.000 1.461 555 I CB -0.009 37.834 38.000 -0.262 0.000 1.128 555 I HN 0.054 nan 8.210 nan 0.000 0.438 556 D N 0.668 120.976 120.400 -0.154 0.000 2.178 556 D HA -0.147 4.495 4.640 0.002 0.000 0.201 556 D C 2.111 178.358 176.300 -0.088 0.000 0.980 556 D CA 1.390 55.328 54.000 -0.103 0.000 0.842 556 D CB -0.127 40.639 40.800 -0.057 0.000 0.948 556 D HN 0.219 nan 8.370 nan 0.000 0.472 557 T N 0.337 114.833 114.554 -0.097 0.000 2.777 557 T HA -0.087 4.264 4.350 0.002 0.000 0.266 557 T C 1.902 176.556 174.700 -0.078 0.000 1.040 557 T CA 0.894 62.953 62.100 -0.069 0.000 1.141 557 T CB 0.045 68.877 68.868 -0.060 0.000 0.868 557 T HN 0.122 nan 8.240 nan 0.000 0.444 558 K N 0.412 120.717 120.400 -0.158 0.000 2.147 558 K HA 0.055 4.376 4.320 0.002 0.000 0.205 558 K C 2.079 178.646 176.600 -0.053 0.000 1.049 558 K CA 0.979 57.175 56.287 -0.152 0.000 0.936 558 K CB -0.192 32.090 32.500 -0.362 0.000 0.722 558 K HN 0.326 nan 8.250 nan 0.000 0.446 559 I N 0.587 121.115 120.570 -0.070 0.000 2.233 559 I HA -0.250 3.921 4.170 0.002 0.000 0.243 559 I C 2.317 178.523 176.117 0.148 0.000 1.093 559 I CA 0.863 62.206 61.300 0.072 0.000 1.380 559 I CB -0.060 37.965 38.000 0.041 0.000 1.067 559 I HN 0.144 nan 8.210 nan 0.000 0.413 560 Q N 0.775 120.617 119.800 0.071 0.000 2.124 560 Q HA -0.219 4.123 4.340 0.002 0.000 0.202 560 Q C 2.000 178.046 176.000 0.077 0.000 0.977 560 Q CA 1.554 57.398 55.803 0.069 0.000 0.850 560 Q CB -0.342 28.414 28.738 0.029 0.000 0.901 560 Q HN 0.580 nan 8.270 nan 0.000 0.429 561 E N 0.393 120.634 120.200 0.068 0.000 2.110 561 E HA -0.119 4.232 4.350 0.002 0.000 0.193 561 E C 1.852 178.532 176.600 0.133 0.000 0.988 561 E CA 0.996 57.441 56.400 0.075 0.000 0.804 561 E CB -0.110 29.620 29.700 0.050 0.000 0.745 561 E HN 0.326 nan 8.360 nan 0.000 0.458 562 A N 1.153 124.096 122.820 0.204 0.000 1.968 562 A HA -0.227 4.095 4.320 0.002 0.000 0.217 562 A C 2.116 179.930 177.584 0.383 0.000 1.169 562 A CA 1.333 53.580 52.037 0.351 0.000 0.638 562 A CB -0.363 18.878 19.000 0.401 0.000 0.812 562 A HN 0.200 nan 8.150 nan 0.000 0.446 563 Q N -0.730 119.226 119.800 0.259 0.000 2.050 563 Q HA -0.160 4.182 4.340 0.002 0.000 0.202 563 Q C 2.004 177.952 176.000 -0.086 0.000 0.980 563 Q CA 1.713 57.449 55.803 -0.111 0.000 0.840 563 Q CB -0.237 28.443 28.738 -0.098 0.000 0.898 563 Q HN 0.598 nan 8.270 nan 0.000 0.424 564 L N 0.844 122.074 121.223 0.013 0.000 2.056 564 L HA -0.152 4.190 4.340 0.002 0.000 0.207 564 L C 1.941 178.840 176.870 0.048 0.000 1.078 564 L CA 2.196 57.048 54.840 0.019 0.000 0.749 564 L CB -0.591 41.488 42.059 0.033 0.000 0.901 564 L HN 0.271 nan 8.230 nan 0.000 0.433 565 N N -0.109 118.650 118.700 0.097 0.000 2.084 565 N HA -0.271 4.470 4.740 0.002 0.000 0.190 565 N C 1.943 177.557 175.510 0.173 0.000 1.030 565 N CA 2.050 55.184 53.050 0.140 0.000 0.849 565 N CB -0.379 38.228 38.487 0.201 0.000 1.012 565 N HN 0.540 nan 8.380 nan 0.000 0.423 566 I N -0.158 120.508 120.570 0.161 0.000 2.394 566 I HA -0.215 3.957 4.170 0.002 0.000 0.251 566 I C 1.342 177.563 176.117 0.174 0.000 1.136 566 I CA 1.245 62.628 61.300 0.138 0.000 1.425 566 I CB -0.148 37.712 38.000 -0.232 0.000 1.079 566 I HN 0.279 nan 8.210 nan 0.000 0.425 567 N N 0.031 118.759 118.700 0.046 0.000 2.171 567 N HA -0.180 4.562 4.740 0.002 0.000 0.184 567 N C 1.797 177.353 175.510 0.077 0.000 1.021 567 N CA 1.125 54.202 53.050 0.046 0.000 0.854 567 N CB -0.027 38.438 38.487 -0.036 0.000 0.994 567 N HN 0.357 nan 8.380 nan 0.000 0.426 568 Q N 0.489 120.323 119.800 0.056 0.000 2.084 568 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 568 Q C 1.803 177.822 176.000 0.031 0.000 0.978 568 Q CA 1.119 56.943 55.803 0.035 0.000 0.844 568 Q CB -0.032 28.725 28.738 0.032 0.000 0.898 568 Q HN 0.432 nan 8.270 nan 0.000 0.426 569 E N -0.338 119.894 120.200 0.052 0.000 2.070 569 E HA -0.218 4.133 4.350 0.002 0.000 0.197 569 E C 1.394 177.902 176.600 -0.154 0.000 1.004 569 E CA 1.326 57.705 56.400 -0.035 0.000 0.805 569 E CB -0.013 29.704 29.700 0.028 0.000 0.744 569 E HN 0.406 nan 8.360 nan 0.000 0.451 570 W N 0.546 121.868 121.300 0.037 0.000 2.523 570 W HA 0.054 4.716 4.660 0.003 0.000 0.278 570 W C 2.062 178.595 176.519 0.022 0.000 1.236 570 W CA 0.009 57.387 57.345 0.054 0.000 1.306 570 W CB -0.089 29.424 29.460 0.089 0.000 1.101 570 W HN 0.060 nan 8.180 nan 0.000 0.577 571 N N 0.591 119.381 118.700 0.151 0.000 2.289 571 N HA -0.170 4.572 4.740 0.002 0.000 0.184 571 N C 1.604 177.118 175.510 0.008 0.000 1.016 571 N CA 1.235 54.313 53.050 0.047 0.000 0.872 571 N CB -0.346 38.124 38.487 -0.029 0.000 0.973 571 N HN 0.263 nan 8.380 nan 0.000 0.433 572 K N 0.945 121.337 120.400 -0.014 0.000 2.005 572 K HA 0.068 4.390 4.320 0.002 0.000 0.206 572 K C 1.956 178.526 176.600 -0.051 0.000 1.044 572 K CA 0.901 57.163 56.287 -0.042 0.000 0.942 572 K CB -0.077 32.386 32.500 -0.061 0.000 0.727 572 K HN 0.006 nan 8.250 nan 0.000 0.439 573 A N 1.338 124.096 122.820 -0.103 0.000 1.948 573 A HA -0.145 4.177 4.320 0.002 0.000 0.220 573 A C 1.923 179.506 177.584 -0.002 0.000 1.177 573 A CA 1.473 53.433 52.037 -0.128 0.000 0.636 573 A CB -0.488 18.289 19.000 -0.371 0.000 0.815 573 A HN 0.359 nan 8.150 nan 0.000 0.449 574 L N -0.902 120.379 121.223 0.096 0.000 2.628 574 L HA 0.279 4.620 4.340 0.002 0.000 0.229 574 L C 1.251 178.162 176.870 0.068 0.000 1.137 574 L CA 0.267 55.191 54.840 0.139 0.000 0.909 574 L CB -0.222 41.993 42.059 0.260 0.000 1.137 574 L HN 0.497 nan 8.230 nan 0.000 0.470 575 G N 1.533 110.349 108.800 0.028 0.000 2.363 575 G HA2 -0.258 3.703 3.960 0.002 0.000 0.286 575 G HA3 -0.258 3.703 3.960 0.002 0.000 0.286 575 G C -0.461 174.434 174.900 -0.008 0.000 0.975 575 G CA 0.172 45.274 45.100 0.003 0.000 1.309 575 G HN 0.227 nan 8.290 nan 0.000 0.491 576 L N 0.820 122.025 121.223 -0.031 0.000 2.309 576 L HA 0.637 4.978 4.340 0.002 0.000 0.261 576 L C -2.037 174.742 176.870 -0.153 0.000 1.021 576 L CA -2.764 52.029 54.840 -0.077 0.000 0.823 576 L CB 2.123 44.139 42.059 -0.072 0.000 1.366 576 L HN -0.039 nan 8.230 nan 0.000 0.423 577 P HA 0.026 nan 4.420 nan 0.000 0.265 577 P C 0.095 177.044 177.300 -0.586 0.000 1.193 577 P CA -0.082 62.737 63.100 -0.467 0.000 0.765 577 P CB 0.642 31.875 31.700 -0.778 0.000 0.823 578 K N 3.023 123.197 120.400 -0.377 0.000 2.089 578 K HA -0.225 4.096 4.320 0.002 0.000 0.210 578 K C 1.400 177.881 176.600 -0.197 0.000 1.048 578 K CA 1.870 58.038 56.287 -0.197 0.000 0.926 578 K CB -0.395 32.087 32.500 -0.031 0.000 0.714 578 K HN 0.587 nan 8.250 nan 0.000 0.448 579 Y N -0.035 120.262 120.300 -0.006 0.000 2.578 579 Y HA 0.162 4.714 4.550 0.002 0.000 0.297 579 Y C 0.323 176.210 175.900 -0.022 0.000 1.176 579 Y CA -0.142 57.950 58.100 -0.012 0.000 1.315 579 Y CB -1.083 37.369 38.460 -0.013 0.000 1.031 579 Y HN -0.271 nan 8.280 nan 0.000 0.524 580 T N 3.194 117.575 114.554 -0.289 0.000 2.871 580 T HA 0.005 4.357 4.350 0.002 0.000 0.296 580 T C 0.036 174.691 174.700 -0.075 0.000 0.998 580 T CA 0.002 62.008 62.100 -0.157 0.000 1.162 580 T CB 0.304 69.043 68.868 -0.216 0.000 0.947 580 T HN 0.287 nan 8.240 nan 0.000 0.536 581 K N 3.428 123.799 120.400 -0.049 0.000 2.231 581 K HA 0.213 4.534 4.320 0.002 0.000 0.275 581 K C 0.472 176.996 176.600 -0.127 0.000 1.105 581 K CA -0.407 55.839 56.287 -0.070 0.000 0.931 581 K CB 0.728 33.203 32.500 -0.042 0.000 1.296 581 K HN 0.342 nan 8.250 nan 0.000 0.446 582 L N 3.746 124.869 121.223 -0.167 0.000 2.349 582 L HA 0.320 4.662 4.340 0.002 0.000 0.200 582 L C 0.116 176.814 176.870 -0.286 0.000 1.064 582 L CA 0.996 55.669 54.840 -0.280 0.000 0.821 582 L CB 0.531 42.396 42.059 -0.324 0.000 1.027 582 L HN 0.375 nan 8.230 nan 0.000 0.476 583 I N 0.486 120.933 120.570 -0.204 0.000 2.359 583 I HA 0.333 4.504 4.170 0.002 0.000 0.294 583 I C -0.544 175.443 176.117 -0.218 0.000 0.987 583 I CA -0.216 60.995 61.300 -0.149 0.000 1.225 583 I CB 1.555 39.444 38.000 -0.184 0.000 1.366 583 I HN -0.032 nan 8.210 nan 0.000 0.466 584 T N 6.088 120.577 114.554 -0.109 0.000 2.841 584 T HA 0.487 4.839 4.350 0.002 0.000 0.285 584 T C -0.562 174.198 174.700 0.100 0.000 0.991 584 T CA -0.360 61.695 62.100 -0.076 0.000 0.966 584 T CB 0.743 69.608 68.868 -0.005 0.000 0.962 584 T HN 0.192 nan 8.240 nan 0.000 0.438 585 F N 2.972 122.981 119.950 0.098 0.000 2.293 585 F HA 0.355 4.883 4.527 0.002 0.000 0.370 585 F C 1.015 176.853 175.800 0.064 0.000 1.090 585 F CA -0.930 57.127 58.000 0.095 0.000 1.133 585 F CB 0.571 39.592 39.000 0.035 0.000 1.360 585 F HN 0.497 nan 8.300 nan 0.000 0.489 586 N N 3.961 122.831 118.700 0.284 0.000 3.105 586 N HA 0.323 5.065 4.740 0.002 0.000 0.256 586 N C -1.458 174.176 175.510 0.206 0.000 1.174 586 N CA -0.220 52.967 53.050 0.228 0.000 1.030 586 N CB 0.546 39.169 38.487 0.226 0.000 1.305 586 N HN 0.218 nan 8.380 nan 0.000 0.509 587 V N 3.200 123.102 119.914 -0.020 0.000 2.417 587 V HA 0.301 4.422 4.120 0.002 0.000 0.291 587 V C 0.198 176.034 176.094 -0.429 0.000 1.024 587 V CA -0.545 61.701 62.300 -0.090 0.000 0.861 587 V CB 1.365 33.160 31.823 -0.048 0.000 0.985 587 V HN 0.684 nan 8.190 nan 0.000 0.436 588 H N 1.858 120.968 119.070 0.065 0.000 3.787 588 H HA 0.279 4.837 4.556 0.003 0.000 0.262 588 H C -0.001 175.355 175.328 0.046 0.000 1.181 588 H CA -0.286 55.791 56.048 0.049 0.000 1.159 588 H CB 1.093 30.872 29.762 0.028 0.000 1.563 588 H HN 0.526 nan 8.280 nan 0.000 0.699 589 N N 0.670 119.461 118.700 0.151 0.000 2.741 589 N HA 0.216 4.957 4.740 0.002 0.000 0.310 589 N C 1.264 176.867 175.510 0.155 0.000 1.295 589 N CA -0.598 52.528 53.050 0.127 0.000 0.893 589 N CB 1.465 40.019 38.487 0.112 0.000 1.247 589 N HN -0.031 nan 8.380 nan 0.000 0.596 590 R N -0.083 120.518 120.500 0.167 0.000 2.285 590 R HA -0.091 4.251 4.340 0.002 0.000 0.213 590 R C 0.167 176.759 176.300 0.486 0.000 1.068 590 R CA 0.767 57.024 56.100 0.261 0.000 1.004 590 R CB -0.298 30.097 30.300 0.158 0.000 0.873 590 R HN 0.511 nan 8.270 nan 0.000 0.467 591 Y N 0.443 120.831 120.300 0.147 0.000 2.720 591 Y HA 0.347 4.898 4.550 0.003 0.000 0.277 591 Y C 1.475 177.367 175.900 -0.013 0.000 1.144 591 Y CA -1.290 56.821 58.100 0.017 0.000 1.221 591 Y CB -0.107 38.286 38.460 -0.111 0.000 1.163 591 Y HN -0.006 nan 8.280 nan 0.000 0.537 592 A N 0.033 122.900 122.820 0.077 0.000 1.896 592 A HA -0.321 4.001 4.320 0.002 0.000 0.220 592 A C 2.497 179.915 177.584 -0.276 0.000 1.206 592 A CA 2.834 54.854 52.037 -0.028 0.000 0.647 592 A CB -1.126 17.966 19.000 0.154 0.000 0.828 592 A HN 0.539 nan 8.150 nan 0.000 0.455 593 S N -0.049 115.310 115.700 -0.567 0.000 2.399 593 S HA -0.224 4.248 4.470 0.002 0.000 0.231 593 S C 1.872 176.110 174.600 -0.604 0.000 1.022 593 S CA 1.365 59.023 58.200 -0.904 0.000 0.983 593 S CB -0.750 61.741 63.200 -1.182 0.000 0.803 593 S HN 0.670 nan 8.310 nan 0.000 0.480 594 N N 1.697 119.957 118.700 -0.734 0.000 2.166 594 N HA -0.087 4.654 4.740 0.002 0.000 0.186 594 N C 1.657 176.859 175.510 -0.513 0.000 1.019 594 N CA 1.580 54.153 53.050 -0.794 0.000 0.856 594 N CB -0.274 37.234 38.487 -1.632 0.000 0.993 594 N HN 0.402 nan 8.380 nan 0.000 0.426 595 I N 0.883 121.190 120.570 -0.439 0.000 2.252 595 I HA -0.167 4.005 4.170 0.002 0.000 0.245 595 I C 2.413 178.255 176.117 -0.457 0.000 1.102 595 I CA 0.621 61.736 61.300 -0.309 0.000 1.385 595 I CB -1.340 36.542 38.000 -0.197 0.000 1.064 595 I HN -0.061 nan 8.210 nan 0.000 0.414 596 V N 1.016 120.584 119.914 -0.577 0.000 2.237 596 V HA -0.217 3.905 4.120 0.002 0.000 0.245 596 V C 2.624 178.452 176.094 -0.442 0.000 1.046 596 V CA 1.671 63.458 62.300 -0.855 0.000 1.007 596 V CB -0.651 30.819 31.823 -0.587 0.000 0.638 596 V HN 0.319 nan 8.190 nan 0.000 0.445 597 E N 0.048 120.094 120.200 -0.256 0.000 2.097 597 E HA -0.216 4.135 4.350 0.002 0.000 0.196 597 E C 2.470 179.014 176.600 -0.092 0.000 1.000 597 E CA 1.691 58.033 56.400 -0.098 0.000 0.804 597 E CB -0.658 28.928 29.700 -0.190 0.000 0.740 597 E HN 0.506 nan 8.360 nan 0.000 0.454 598 S N 0.162 115.741 115.700 -0.203 0.000 2.370 598 S HA -0.163 4.308 4.470 0.002 0.000 0.226 598 S C 1.997 176.445 174.600 -0.254 0.000 1.033 598 S CA 1.219 59.315 58.200 -0.173 0.000 1.011 598 S CB -0.134 62.973 63.200 -0.155 0.000 0.852 598 S HN 0.381 nan 8.310 nan 0.000 0.457 599 A N -0.220 122.311 122.820 -0.481 0.000 1.940 599 A HA -0.100 4.221 4.320 0.002 0.000 0.219 599 A C 1.856 179.095 177.584 -0.576 0.000 1.176 599 A CA 1.635 53.095 52.037 -0.961 0.000 0.631 599 A CB -0.950 17.299 19.000 -1.252 0.000 0.814 599 A HN 0.692 nan 8.150 nan 0.000 0.446 600 Y N -0.005 120.151 120.300 -0.239 0.000 2.163 600 Y HA -0.131 4.420 4.550 0.002 0.000 0.288 600 Y C 2.333 178.215 175.900 -0.028 0.000 1.136 600 Y CA 1.399 59.468 58.100 -0.051 0.000 1.147 600 Y CB -0.269 38.190 38.460 -0.001 0.000 0.987 600 Y HN 0.149 nan 8.280 nan 0.000 0.509 601 L N -0.497 120.778 121.223 0.086 0.000 2.042 601 L HA -0.251 4.090 4.340 0.002 0.000 0.210 601 L C 2.186 179.067 176.870 0.019 0.000 1.076 601 L CA 1.668 56.539 54.840 0.051 0.000 0.749 601 L CB -0.792 41.273 42.059 0.011 0.000 0.893 601 L HN 0.328 nan 8.230 nan 0.000 0.432 602 I N -0.252 120.266 120.570 -0.087 0.000 2.252 602 I HA -0.289 3.882 4.170 0.002 0.000 0.245 602 I C 2.430 178.427 176.117 -0.199 0.000 1.102 602 I CA 1.133 62.346 61.300 -0.144 0.000 1.385 602 I CB -0.090 37.771 38.000 -0.232 0.000 1.064 602 I HN 0.176 nan 8.210 nan 0.000 0.414 603 L N 0.264 121.320 121.223 -0.277 0.000 2.291 603 L HA -0.144 4.198 4.340 0.002 0.000 0.214 603 L C 2.059 179.116 176.870 0.313 0.000 1.120 603 L CA 0.712 55.404 54.840 -0.247 0.000 0.799 603 L CB -0.585 41.091 42.059 -0.639 0.000 0.925 603 L HN 0.305 nan 8.230 nan 0.000 0.446 604 N N -0.308 118.587 118.700 0.326 0.000 2.173 604 N HA -0.133 4.608 4.740 0.002 0.000 0.184 604 N C 1.806 177.467 175.510 0.251 0.000 1.025 604 N CA 0.895 54.157 53.050 0.354 0.000 0.852 604 N CB -0.014 38.617 38.487 0.239 0.000 0.998 604 N HN 0.183 nan 8.380 nan 0.000 0.427 605 E N -0.108 120.206 120.200 0.190 0.000 2.077 605 E HA -0.172 4.179 4.350 0.002 0.000 0.193 605 E C 1.763 178.498 176.600 0.225 0.000 0.989 605 E CA 0.513 57.014 56.400 0.169 0.000 0.800 605 E CB -0.412 29.371 29.700 0.138 0.000 0.746 605 E HN 0.474 nan 8.360 nan 0.000 0.452 606 W N 2.529 123.840 121.300 0.019 0.000 2.335 606 W HA -0.187 4.474 4.660 0.003 0.000 0.311 606 W C 2.259 178.787 176.519 0.015 0.000 1.213 606 W CA 2.008 59.352 57.345 -0.003 0.000 1.274 606 W CB -0.213 29.194 29.460 -0.088 0.000 1.148 606 W HN -0.060 nan 8.180 nan 0.000 0.498 607 K N 0.236 120.705 120.400 0.116 0.000 2.097 607 K HA -0.158 4.164 4.320 0.002 0.000 0.205 607 K C 1.495 178.090 176.600 -0.008 0.000 1.050 607 K CA 1.749 58.021 56.287 -0.026 0.000 0.938 607 K CB -0.680 32.002 32.500 0.302 0.000 0.718 607 K HN 0.325 nan 8.250 nan 0.000 0.442 608 N N 0.412 119.153 118.700 0.069 0.000 2.521 608 N HA -0.028 4.714 4.740 0.002 0.000 0.188 608 N C 0.537 176.071 175.510 0.041 0.000 1.146 608 N CA 0.134 53.214 53.050 0.050 0.000 0.893 608 N CB 0.187 38.716 38.487 0.070 0.000 0.975 608 N HN 0.216 nan 8.380 nan 0.000 0.451 609 N N 0.006 118.726 118.700 0.033 0.000 2.159 609 N HA 0.238 4.979 4.740 0.002 0.000 0.217 609 N C -0.606 174.939 175.510 0.059 0.000 1.223 609 N CA 0.224 53.312 53.050 0.063 0.000 0.896 609 N CB 1.805 40.359 38.487 0.112 0.000 1.064 609 N HN 0.075 nan 8.380 nan 0.000 0.518 610 I N 1.298 121.831 120.570 -0.063 0.000 2.582 610 I HA 0.164 4.336 4.170 0.002 0.000 0.292 610 I C -0.224 175.833 176.117 -0.100 0.000 1.066 610 I CA -0.726 60.514 61.300 -0.100 0.000 1.053 610 I CB 2.520 40.345 38.000 -0.291 0.000 1.241 610 I HN -0.252 nan 8.210 nan 0.000 0.421 611 Q N 2.954 122.748 119.800 -0.012 0.000 2.304 611 Q HA -0.050 4.292 4.340 0.002 0.000 0.315 611 Q C 1.406 177.378 176.000 -0.047 0.000 1.075 611 Q CA 0.426 56.224 55.803 -0.008 0.000 0.988 611 Q CB 0.537 29.295 28.738 0.034 0.000 1.146 611 Q HN 0.831 nan 8.270 nan 0.000 0.383 612 S N 2.470 118.139 115.700 -0.051 0.000 2.402 612 S HA -0.228 4.243 4.470 0.002 0.000 0.233 612 S C 0.827 175.414 174.600 -0.022 0.000 1.030 612 S CA 1.844 60.007 58.200 -0.061 0.000 1.003 612 S CB 0.032 63.209 63.200 -0.038 0.000 0.813 612 S HN 0.636 nan 8.310 nan 0.000 0.477 613 D N 0.742 121.148 120.400 0.010 0.000 2.277 613 D HA 0.087 4.728 4.640 0.002 0.000 0.208 613 D C 1.747 178.093 176.300 0.078 0.000 0.962 613 D CA 0.391 54.414 54.000 0.040 0.000 0.865 613 D CB -0.358 40.464 40.800 0.037 0.000 0.939 613 D HN 0.364 nan 8.370 nan 0.000 0.510 614 L N 0.730 122.009 121.223 0.093 0.000 2.044 614 L HA 0.021 4.362 4.340 0.002 0.000 0.205 614 L C 2.007 179.037 176.870 0.266 0.000 1.075 614 L CA 1.204 56.156 54.840 0.186 0.000 0.747 614 L CB -0.621 41.574 42.059 0.227 0.000 0.903 614 L HN -0.036 nan 8.230 nan 0.000 0.435 615 I N -0.499 120.138 120.570 0.113 0.000 2.127 615 I HA -0.373 3.799 4.170 0.002 0.000 0.241 615 I C 2.501 178.737 176.117 0.198 0.000 1.075 615 I CA 1.518 62.841 61.300 0.038 0.000 1.334 615 I CB -0.397 37.328 38.000 -0.459 0.000 1.040 615 I HN 0.291 nan 8.210 nan 0.000 0.405 616 K N 0.537 121.004 120.400 0.113 0.000 2.026 616 K HA -0.169 4.152 4.320 0.002 0.000 0.208 616 K C 2.235 178.904 176.600 0.114 0.000 1.048 616 K CA 1.163 57.520 56.287 0.118 0.000 0.929 616 K CB -0.043 32.501 32.500 0.073 0.000 0.713 616 K HN 0.176 nan 8.250 nan 0.000 0.439 617 K N 0.658 121.128 120.400 0.116 0.000 2.002 617 K HA -0.110 4.211 4.320 0.002 0.000 0.209 617 K C 2.249 178.804 176.600 -0.076 0.000 1.048 617 K CA 1.095 57.438 56.287 0.093 0.000 0.930 617 K CB -0.654 31.964 32.500 0.196 0.000 0.714 617 K HN -0.015 nan 8.250 nan 0.000 0.438 618 V N 1.593 121.524 119.914 0.029 0.000 2.261 618 V HA -0.225 3.896 4.120 0.002 0.000 0.246 618 V C 2.322 178.442 176.094 0.045 0.000 1.047 618 V CA 2.261 64.502 62.300 -0.097 0.000 1.015 618 V CB -0.913 30.886 31.823 -0.041 0.000 0.642 618 V HN 0.384 nan 8.190 nan 0.000 0.446 619 T N 0.129 114.864 114.554 0.301 0.000 2.778 619 T HA -0.208 4.144 4.350 0.002 0.000 0.269 619 T C 1.830 176.563 174.700 0.055 0.000 1.050 619 T CA 1.547 63.818 62.100 0.286 0.000 1.137 619 T CB -0.392 68.746 68.868 0.449 0.000 0.860 619 T HN 0.387 nan 8.240 nan 0.000 0.468 620 N N 0.198 118.903 118.700 0.009 0.000 2.216 620 N HA -0.059 4.683 4.740 0.002 0.000 0.183 620 N C 1.617 177.059 175.510 -0.113 0.000 1.017 620 N CA 0.849 53.871 53.050 -0.048 0.000 0.861 620 N CB -0.346 38.127 38.487 -0.022 0.000 0.986 620 N HN 0.469 nan 8.380 nan 0.000 0.428 621 Y N 2.165 122.228 120.300 -0.395 0.000 2.128 621 Y HA -0.115 4.437 4.550 0.002 0.000 0.284 621 Y C 2.203 177.920 175.900 -0.304 0.000 1.154 621 Y CA 1.379 59.170 58.100 -0.515 0.000 1.149 621 Y CB -0.595 37.203 38.460 -1.103 0.000 0.976 621 Y HN -0.038 nan 8.280 nan 0.000 0.505 622 L N -1.093 119.941 121.223 -0.314 0.000 1.989 622 L HA -0.244 4.098 4.340 0.002 0.000 0.211 622 L C 2.426 179.128 176.870 -0.281 0.000 1.071 622 L CA 1.435 56.089 54.840 -0.310 0.000 0.749 622 L CB -1.165 40.842 42.059 -0.086 0.000 0.890 622 L HN 0.094 nan 8.230 nan 0.000 0.431 623 V N 0.022 119.812 119.914 -0.205 0.000 2.380 623 V HA -0.321 3.801 4.120 0.002 0.000 0.251 623 V C 2.036 178.031 176.094 -0.166 0.000 1.063 623 V CA 1.977 64.173 62.300 -0.173 0.000 1.055 623 V CB -0.616 31.129 31.823 -0.130 0.000 0.657 623 V HN 0.452 nan 8.190 nan 0.000 0.455 624 D N 0.415 120.702 120.400 -0.189 0.000 2.309 624 D HA -0.066 4.576 4.640 0.002 0.000 0.212 624 D C 1.911 178.093 176.300 -0.197 0.000 0.968 624 D CA 1.410 55.311 54.000 -0.165 0.000 0.882 624 D CB -0.145 40.567 40.800 -0.147 0.000 0.918 624 D HN 0.539 nan 8.370 nan 0.000 0.503 625 G N -0.062 108.571 108.800 -0.277 0.000 3.393 625 G HA2 -0.030 3.932 3.960 0.002 0.000 0.255 625 G HA3 -0.030 3.932 3.960 0.002 0.000 0.255 625 G C 0.496 175.279 174.900 -0.194 0.000 1.097 625 G CA -0.151 44.793 45.100 -0.260 0.000 0.780 625 G HN 0.143 nan 8.290 nan 0.000 0.540 626 N N -0.855 117.746 118.700 -0.165 0.000 2.754 626 N HA -0.127 4.615 4.740 0.002 0.000 0.248 626 N C 0.884 176.307 175.510 -0.146 0.000 1.093 626 N CA 0.817 53.789 53.050 -0.129 0.000 0.699 626 N CB -1.241 37.191 38.487 -0.091 0.000 1.016 626 N HN 0.502 nan 8.380 nan 0.000 0.552 627 G N -0.045 108.646 108.800 -0.182 0.000 2.634 627 G HA2 0.553 4.514 3.960 0.002 0.000 0.255 627 G HA3 0.553 4.514 3.960 0.002 0.000 0.255 627 G C -0.105 174.691 174.900 -0.174 0.000 1.205 627 G CA -0.326 44.670 45.100 -0.174 0.000 0.884 627 G HN 0.311 nan 8.290 nan 0.000 0.549 628 R N -0.960 119.460 120.500 -0.134 0.000 2.799 628 R HA 0.299 4.640 4.340 0.002 0.000 0.270 628 R C -1.471 174.845 176.300 0.028 0.000 1.010 628 R CA -0.699 55.317 56.100 -0.140 0.000 0.916 628 R CB 1.880 32.123 30.300 -0.094 0.000 1.228 628 R HN 0.522 nan 8.270 nan 0.000 0.469 629 F N 1.232 121.107 119.950 -0.124 0.000 2.375 629 F HA 0.351 4.879 4.527 0.002 0.000 0.361 629 F C 0.181 175.803 175.800 -0.296 0.000 1.117 629 F CA -1.145 56.729 58.000 -0.210 0.000 1.037 629 F CB 1.911 40.809 39.000 -0.170 0.000 1.192 629 F HN -0.093 nan 8.300 nan 0.000 0.452 630 V N 4.923 124.742 119.914 -0.158 0.000 2.328 630 V HA 0.263 4.384 4.120 0.002 0.000 0.278 630 V C -0.438 175.509 176.094 -0.244 0.000 1.021 630 V CA -0.676 61.558 62.300 -0.110 0.000 0.838 630 V CB 0.831 32.638 31.823 -0.026 0.000 0.999 630 V HN 0.455 nan 8.190 nan 0.000 0.447 631 F N 3.038 123.087 119.950 0.165 0.000 2.404 631 F HA 0.669 5.197 4.527 0.002 0.000 0.354 631 F C 0.566 176.454 175.800 0.146 0.000 1.122 631 F CA -0.099 57.992 58.000 0.152 0.000 1.080 631 F CB 1.947 41.071 39.000 0.207 0.000 1.131 631 F HN 0.455 nan 8.300 nan 0.000 0.471 632 T N 0.996 115.680 114.554 0.217 0.000 2.864 632 T HA 0.328 4.679 4.350 0.002 0.000 0.299 632 T C -0.673 174.061 174.700 0.057 0.000 1.166 632 T CA -0.685 61.518 62.100 0.171 0.000 1.007 632 T CB 1.303 70.292 68.868 0.201 0.000 1.219 632 T HN 0.633 nan 8.240 nan 0.000 0.506 633 D N 1.689 122.133 120.400 0.074 0.000 2.535 633 D HA 0.205 4.846 4.640 0.002 0.000 0.229 633 D C 0.728 177.122 176.300 0.157 0.000 1.238 633 D CA -0.262 53.732 54.000 -0.011 0.000 0.824 633 D CB -0.333 40.480 40.800 0.022 0.000 1.045 633 D HN 0.693 nan 8.370 nan 0.000 0.500 634 I N -1.668 119.046 120.570 0.239 0.000 2.750 634 I HA 0.609 4.780 4.170 0.002 0.000 0.308 634 I C 0.088 176.314 176.117 0.181 0.000 1.016 634 I CA -0.950 60.455 61.300 0.176 0.000 1.098 634 I CB 1.925 39.973 38.000 0.081 0.000 1.279 634 I HN -0.137 nan 8.210 nan 0.000 0.454 635 T N 1.975 116.477 114.554 -0.087 0.000 2.926 635 T HA 0.227 4.579 4.350 0.002 0.000 0.307 635 T C 1.221 175.881 174.700 -0.066 0.000 1.059 635 T CA -0.526 61.338 62.100 -0.393 0.000 1.122 635 T CB 0.926 69.336 68.868 -0.764 0.000 0.972 635 T HN 0.656 nan 8.240 nan 0.000 0.545 636 L N 1.797 123.082 121.223 0.104 0.000 2.127 636 L HA -0.011 4.331 4.340 0.002 0.000 0.211 636 L C -0.533 176.395 176.870 0.096 0.000 1.089 636 L CA 1.045 55.971 54.840 0.144 0.000 0.757 636 L CB -1.754 40.407 42.059 0.170 0.000 0.899 636 L HN 0.538 nan 8.230 nan 0.000 0.434 637 P HA -0.088 nan 4.420 nan 0.000 0.226 637 P C 0.727 178.123 177.300 0.161 0.000 1.153 637 P CA 1.079 64.231 63.100 0.087 0.000 0.777 637 P CB -0.006 31.715 31.700 0.035 0.000 0.794 638 N N -0.801 117.970 118.700 0.118 0.000 2.314 638 N HA 0.049 4.790 4.740 0.002 0.000 0.200 638 N C -0.057 175.610 175.510 0.262 0.000 1.135 638 N CA 0.335 53.489 53.050 0.174 0.000 0.835 638 N CB 0.296 38.795 38.487 0.020 0.000 0.989 638 N HN 0.129 nan 8.380 nan 0.000 0.478 639 I N 1.089 121.761 120.570 0.170 0.000 2.312 639 I HA 0.187 4.359 4.170 0.002 0.000 0.290 639 I C 1.485 177.413 176.117 -0.315 0.000 1.008 639 I CA -0.797 60.505 61.300 0.004 0.000 1.226 639 I CB 0.730 38.734 38.000 0.008 0.000 1.371 639 I HN -0.071 nan 8.210 nan 0.000 0.468 640 A N 5.583 128.037 122.820 -0.611 0.000 1.958 640 A HA -0.206 4.115 4.320 0.002 0.000 0.221 640 A C 1.869 179.052 177.584 -0.667 0.000 1.178 640 A CA 1.674 52.961 52.037 -1.251 0.000 0.642 640 A CB -0.360 18.228 19.000 -0.688 0.000 0.816 640 A HN 0.709 nan 8.150 nan 0.000 0.453 641 E N -0.888 119.119 120.200 -0.323 0.000 2.267 641 E HA -0.207 4.145 4.350 0.002 0.000 0.197 641 E C 2.053 178.601 176.600 -0.086 0.000 0.998 641 E CA 1.497 57.806 56.400 -0.152 0.000 0.830 641 E CB -0.102 29.531 29.700 -0.112 0.000 0.751 641 E HN 0.869 nan 8.360 nan 0.000 0.491 642 Q N -0.994 118.716 119.800 -0.149 0.000 2.263 642 Q HA -0.096 4.245 4.340 0.002 0.000 0.196 642 Q C 2.077 178.035 176.000 -0.069 0.000 0.965 642 Q CA 0.496 56.258 55.803 -0.067 0.000 0.851 642 Q CB -0.187 28.534 28.738 -0.029 0.000 0.948 642 Q HN 0.466 nan 8.270 nan 0.000 0.516 643 Y N 0.918 121.186 120.300 -0.054 0.000 2.333 643 Y HA -0.080 4.471 4.550 0.003 0.000 0.290 643 Y C 1.989 177.804 175.900 -0.142 0.000 1.144 643 Y CA 1.667 59.717 58.100 -0.084 0.000 1.228 643 Y CB -1.470 36.947 38.460 -0.071 0.000 0.985 643 Y HN 0.168 nan 8.280 nan 0.000 0.542 644 T N -2.907 111.461 114.554 -0.309 0.000 3.007 644 T HA -0.133 4.219 4.350 0.002 0.000 0.270 644 T C 0.936 175.324 174.700 -0.520 0.000 1.107 644 T CA 1.509 63.395 62.100 -0.356 0.000 1.118 644 T CB -0.566 67.997 68.868 -0.508 0.000 0.889 644 T HN 0.641 nan 8.240 nan 0.000 0.506 645 H N -0.146 118.882 119.070 -0.070 0.000 2.592 645 H HA 0.437 4.995 4.556 0.002 0.000 0.279 645 H C 0.039 175.328 175.328 -0.065 0.000 1.089 645 H CA -0.189 55.815 56.048 -0.073 0.000 1.150 645 H CB 0.627 30.324 29.762 -0.109 0.000 1.575 645 H HN 0.361 nan 8.280 nan 0.000 0.547 646 Q N 1.129 120.933 119.800 0.006 0.000 3.021 646 Q HA 0.166 4.508 4.340 0.002 0.000 0.234 646 Q C -0.280 175.700 176.000 -0.033 0.000 0.930 646 Q CA -0.177 55.611 55.803 -0.026 0.000 0.714 646 Q CB 0.872 29.589 28.738 -0.034 0.000 1.325 646 Q HN -0.063 nan 8.270 nan 0.000 0.473 647 D N 0.949 121.320 120.400 -0.047 0.000 2.123 647 D HA -0.072 4.570 4.640 0.002 0.000 0.200 647 D C -0.202 176.056 176.300 -0.070 0.000 0.976 647 D CA 0.896 54.870 54.000 -0.044 0.000 0.831 647 D CB 0.528 41.307 40.800 -0.034 0.000 0.974 647 D HN 0.433 nan 8.370 nan 0.000 0.469 648 E N 0.734 120.854 120.200 -0.132 0.000 2.292 648 E HA -0.001 4.350 4.350 0.002 0.000 0.265 648 E C 1.374 177.849 176.600 -0.209 0.000 1.093 648 E CA -0.026 56.252 56.400 -0.203 0.000 0.922 648 E CB 0.758 30.167 29.700 -0.485 0.000 1.001 648 E HN 0.304 nan 8.360 nan 0.000 0.444 649 I N 3.001 123.527 120.570 -0.075 0.000 2.248 649 I HA -0.365 3.806 4.170 0.002 0.000 0.248 649 I C 2.066 178.169 176.117 -0.024 0.000 1.107 649 I CA 1.399 62.680 61.300 -0.032 0.000 1.373 649 I CB -0.385 37.627 38.000 0.019 0.000 1.055 649 I HN 0.609 nan 8.210 nan 0.000 0.418 650 Y N 0.634 120.922 120.300 -0.020 0.000 2.569 650 Y HA -0.073 4.479 4.550 0.003 0.000 0.293 650 Y C 1.834 177.694 175.900 -0.067 0.000 1.144 650 Y CA 0.756 58.836 58.100 -0.034 0.000 1.321 650 Y CB -0.686 37.757 38.460 -0.029 0.000 0.982 650 Y HN 0.165 nan 8.280 nan 0.000 0.558 651 E N 0.557 120.476 120.200 -0.470 0.000 2.476 651 E HA 0.051 4.403 4.350 0.002 0.000 0.199 651 E C 0.000 176.480 176.600 -0.201 0.000 1.021 651 E CA 0.032 56.209 56.400 -0.370 0.000 0.907 651 E CB 0.194 29.617 29.700 -0.462 0.000 0.974 651 E HN 0.662 nan 8.360 nan 0.000 0.489 652 Q N 0.882 120.600 119.800 -0.136 0.000 2.352 652 Q HA 0.270 4.611 4.340 0.002 0.000 0.260 652 Q C -0.538 175.444 176.000 -0.029 0.000 0.976 652 Q CA 0.074 55.842 55.803 -0.058 0.000 0.881 652 Q CB 1.800 30.528 28.738 -0.017 0.000 1.235 652 Q HN -0.132 nan 8.270 nan 0.000 0.419 653 V N 1.633 121.548 119.914 0.002 0.000 2.735 653 V HA 0.257 4.379 4.120 0.002 0.000 0.310 653 V C -1.083 175.078 176.094 0.111 0.000 1.061 653 V CA -0.816 61.509 62.300 0.042 0.000 0.913 653 V CB 1.787 33.612 31.823 0.003 0.000 1.005 653 V HN 0.719 nan 8.190 nan 0.000 0.428 654 H N 2.855 121.944 119.070 0.032 0.000 2.489 654 H HA 0.859 5.416 4.556 0.002 0.000 0.343 654 H C -0.340 174.986 175.328 -0.004 0.000 1.086 654 H CA 0.044 56.078 56.048 -0.022 0.000 1.198 654 H CB 1.746 31.472 29.762 -0.060 0.000 1.490 654 H HN 0.868 nan 8.280 nan 0.000 0.504 655 S N 3.022 118.384 115.700 -0.563 0.000 2.655 655 S HA 0.175 4.646 4.470 0.002 0.000 0.266 655 S C 0.418 174.828 174.600 -0.317 0.000 1.149 655 S CA -0.889 57.059 58.200 -0.419 0.000 0.818 655 S CB 1.429 64.558 63.200 -0.119 0.000 1.130 655 S HN 0.468 nan 8.310 nan 0.000 0.476 656 K N 0.891 121.192 120.400 -0.164 0.000 2.032 656 K HA 0.210 4.532 4.320 0.002 0.000 0.209 656 K C 0.753 177.370 176.600 0.028 0.000 1.048 656 K CA 2.083 58.353 56.287 -0.027 0.000 0.927 656 K CB -1.034 31.435 32.500 -0.051 0.000 0.712 656 K HN 0.965 nan 8.250 nan 0.000 0.441 657 G N -0.938 107.858 108.800 -0.006 0.000 2.672 657 G HA2 0.604 4.565 3.960 0.002 0.000 0.292 657 G HA3 0.604 4.565 3.960 0.002 0.000 0.292 657 G C -2.025 172.907 174.900 0.054 0.000 1.375 657 G CA -0.544 44.578 45.100 0.036 0.000 0.890 657 G HN 0.143 nan 8.290 nan 0.000 0.476 658 L N -0.180 121.082 121.223 0.064 0.000 2.545 658 L HA 0.647 4.988 4.340 0.002 0.000 0.258 658 L C -2.124 174.788 176.870 0.070 0.000 0.942 658 L CA -0.917 53.956 54.840 0.055 0.000 0.855 658 L CB 2.240 44.304 42.059 0.008 0.000 1.374 658 L HN 0.643 nan 8.230 nan 0.000 0.411 659 Y N 4.215 124.469 120.300 -0.077 0.000 2.328 659 Y HA 0.717 5.268 4.550 0.002 0.000 0.336 659 Y C -1.158 174.663 175.900 -0.131 0.000 0.960 659 Y CA -0.889 57.152 58.100 -0.099 0.000 1.134 659 Y CB 1.624 40.038 38.460 -0.076 0.000 1.166 659 Y HN 0.291 nan 8.280 nan 0.000 0.464 660 V N 10.386 129.820 119.914 -0.801 0.000 2.294 660 V HA 0.234 4.355 4.120 0.002 0.000 0.272 660 V C -1.863 173.698 176.094 -0.889 0.000 1.027 660 V CA -1.625 60.294 62.300 -0.635 0.000 0.823 660 V CB 1.085 32.690 31.823 -0.365 0.000 1.030 660 V HN 0.737 nan 8.190 nan 0.000 0.457 661 P HA -0.176 nan 4.420 nan 0.000 0.216 661 P C 1.349 178.419 177.300 -0.383 0.000 1.157 661 P CA 1.247 64.100 63.100 -0.412 0.000 0.880 661 P CB 0.373 31.994 31.700 -0.131 0.000 0.791 662 E N -0.640 119.305 120.200 -0.425 0.000 2.273 662 E HA -0.127 4.225 4.350 0.002 0.000 0.198 662 E C 1.575 177.734 176.600 -0.734 0.000 1.002 662 E CA 1.709 57.773 56.400 -0.561 0.000 0.828 662 E CB -0.652 28.621 29.700 -0.711 0.000 0.747 662 E HN 0.382 nan 8.360 nan 0.000 0.491 663 S N -1.327 113.992 115.700 -0.634 0.000 2.733 663 S HA 0.195 4.667 4.470 0.002 0.000 0.247 663 S C 0.159 174.557 174.600 -0.337 0.000 1.043 663 S CA -0.616 57.321 58.200 -0.439 0.000 1.066 663 S CB 0.220 63.256 63.200 -0.274 0.000 1.045 663 S HN 0.106 nan 8.310 nan 0.000 0.586 664 R N 1.083 121.339 120.500 -0.406 0.000 3.322 664 R HA -0.116 4.225 4.340 0.002 0.000 0.253 664 R C -0.940 175.249 176.300 -0.186 0.000 0.987 664 R CA 0.914 56.833 56.100 -0.303 0.000 0.666 664 R CB -2.880 27.239 30.300 -0.301 0.000 1.072 664 R HN 0.548 nan 8.270 nan 0.000 0.447 665 S N 0.256 115.774 115.700 -0.303 0.000 2.568 665 S HA 0.684 5.155 4.470 0.002 0.000 0.293 665 S C 0.286 174.865 174.600 -0.034 0.000 1.089 665 S CA -0.861 57.281 58.200 -0.098 0.000 0.945 665 S CB 2.483 65.614 63.200 -0.115 0.000 1.077 665 S HN 0.225 nan 8.310 nan 0.000 0.485 666 I N 2.569 123.204 120.570 0.107 0.000 2.339 666 I HA 0.348 4.519 4.170 0.002 0.000 0.290 666 I C -0.929 175.154 176.117 -0.057 0.000 0.994 666 I CA -0.531 60.785 61.300 0.027 0.000 1.191 666 I CB 0.924 38.830 38.000 -0.157 0.000 1.343 666 I HN 0.317 nan 8.210 nan 0.000 0.458 667 L N 7.100 128.292 121.223 -0.052 0.000 2.295 667 L HA 0.572 4.913 4.340 0.002 0.000 0.285 667 L C -0.807 176.045 176.870 -0.030 0.000 1.035 667 L CA -0.812 54.000 54.840 -0.047 0.000 0.806 667 L CB 1.778 43.835 42.059 -0.002 0.000 1.214 667 L HN 0.409 nan 8.230 nan 0.000 0.426 668 L N 3.452 124.649 121.223 -0.044 0.000 2.446 668 L HA 0.366 4.707 4.340 0.002 0.000 0.268 668 L C -0.547 176.402 176.870 0.132 0.000 0.975 668 L CA -0.161 54.700 54.840 0.036 0.000 0.848 668 L CB 1.337 43.401 42.059 0.008 0.000 1.225 668 L HN 0.499 nan 8.230 nan 0.000 0.410 669 H N 3.958 123.079 119.070 0.085 0.000 2.652 669 H HA 0.294 4.851 4.556 0.003 0.000 0.298 669 H C 0.739 176.144 175.328 0.127 0.000 1.076 669 H CA 0.604 56.730 56.048 0.130 0.000 1.360 669 H CB 1.684 31.554 29.762 0.180 0.000 1.421 669 H HN 0.877 nan 8.280 nan 0.000 0.464 670 G N 5.761 114.435 108.800 -0.209 0.000 2.511 670 G HA2 -0.206 3.755 3.960 0.002 0.000 0.216 670 G HA3 -0.206 3.755 3.960 0.002 0.000 0.216 670 G C -0.874 173.987 174.900 -0.065 0.000 1.218 670 G CA 0.244 45.286 45.100 -0.096 0.000 0.788 670 G HN 0.496 nan 8.290 nan 0.000 0.560 671 P HA 0.011 nan 4.420 nan 0.000 0.220 671 P C 1.325 178.715 177.300 0.151 0.000 1.148 671 P CA 1.271 64.394 63.100 0.038 0.000 0.803 671 P CB -0.060 31.679 31.700 0.066 0.000 0.782 672 S N -1.052 114.828 115.700 0.300 0.000 2.641 672 S HA 0.356 4.827 4.470 0.002 0.000 0.261 672 S C 0.135 174.801 174.600 0.109 0.000 1.257 672 S CA -0.504 57.831 58.200 0.225 0.000 0.983 672 S CB 0.595 63.924 63.200 0.214 0.000 0.990 672 S HN -0.187 nan 8.310 nan 0.000 0.572 673 K N -0.405 120.025 120.400 0.050 0.000 2.292 673 K HA 0.621 4.942 4.320 0.002 0.000 0.257 673 K C -0.027 176.556 176.600 -0.027 0.000 0.940 673 K CA -0.230 56.066 56.287 0.015 0.000 0.811 673 K CB 1.398 33.903 32.500 0.010 0.000 1.120 673 K HN 0.873 nan 8.250 nan 0.000 0.428 674 G N 1.282 110.055 108.800 -0.044 0.000 2.462 674 G HA2 0.342 4.303 3.960 0.002 0.000 0.319 674 G HA3 0.342 4.303 3.960 0.002 0.000 0.319 674 G C -0.885 173.943 174.900 -0.120 0.000 1.171 674 G CA -0.783 44.251 45.100 -0.111 0.000 0.920 674 G HN 0.467 nan 8.290 nan 0.000 0.499 675 V N 1.519 121.309 119.914 -0.207 0.000 2.409 675 V HA 0.081 4.203 4.120 0.002 0.000 0.270 675 V C 0.697 176.738 176.094 -0.089 0.000 1.019 675 V CA 0.576 62.779 62.300 -0.162 0.000 1.066 675 V CB -0.464 31.189 31.823 -0.283 0.000 1.021 675 V HN 1.016 nan 8.190 nan 0.000 0.476 676 E N 2.765 122.950 120.200 -0.026 0.000 2.320 676 E HA -0.212 4.139 4.350 0.002 0.000 0.234 676 E C -0.502 176.105 176.600 0.011 0.000 1.183 676 E CA 0.170 56.577 56.400 0.011 0.000 0.713 676 E CB -0.734 28.992 29.700 0.044 0.000 1.226 676 E HN 0.596 nan 8.360 nan 0.000 0.382 677 L N -0.203 121.019 121.223 -0.002 0.000 2.334 677 L HA 0.420 4.762 4.340 0.002 0.000 0.273 677 L C 1.692 178.578 176.870 0.027 0.000 1.013 677 L CA -0.885 53.963 54.840 0.013 0.000 0.816 677 L CB 1.301 43.357 42.059 -0.005 0.000 1.278 677 L HN 0.068 nan 8.230 nan 0.000 0.431 678 R N 1.204 121.729 120.500 0.041 0.000 2.173 678 R HA 0.085 4.426 4.340 0.002 0.000 0.208 678 R C -0.393 175.933 176.300 0.044 0.000 1.035 678 R CA 0.461 56.586 56.100 0.042 0.000 1.004 678 R CB 0.058 30.387 30.300 0.048 0.000 0.917 678 R HN 0.810 nan 8.270 nan 0.000 0.462 679 N N -1.814 116.917 118.700 0.052 0.000 3.227 679 N HA 0.029 4.770 4.740 0.002 0.000 0.241 679 N C -0.733 174.818 175.510 0.068 0.000 1.480 679 N CA -0.637 52.447 53.050 0.057 0.000 0.886 679 N CB 0.148 38.671 38.487 0.059 0.000 1.406 679 N HN -0.395 nan 8.380 nan 0.000 0.514 680 D N -0.458 119.987 120.400 0.074 0.000 2.178 680 D HA 0.002 4.643 4.640 0.002 0.000 0.202 680 D C 1.163 177.542 176.300 0.133 0.000 0.974 680 D CA 1.199 55.257 54.000 0.096 0.000 0.841 680 D CB -0.139 40.717 40.800 0.093 0.000 0.953 680 D HN 0.490 nan 8.370 nan 0.000 0.478 681 S N 0.339 116.108 115.700 0.115 0.000 2.370 681 S HA -0.175 4.297 4.470 0.002 0.000 0.226 681 S C 1.745 176.468 174.600 0.205 0.000 1.033 681 S CA 0.999 59.287 58.200 0.147 0.000 1.011 681 S CB -0.145 63.127 63.200 0.119 0.000 0.852 681 S HN 0.388 nan 8.310 nan 0.000 0.457 682 E N 0.269 120.565 120.200 0.160 0.000 2.106 682 E HA -0.072 4.280 4.350 0.002 0.000 0.192 682 E C 2.380 179.083 176.600 0.171 0.000 0.984 682 E CA 0.822 57.321 56.400 0.165 0.000 0.806 682 E CB -0.376 29.397 29.700 0.121 0.000 0.750 682 E HN 0.567 nan 8.360 nan 0.000 0.458 683 G N 1.009 109.888 108.800 0.131 0.000 2.418 683 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 683 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 683 G C 1.360 176.348 174.900 0.146 0.000 1.158 683 G CA 0.393 45.546 45.100 0.087 0.000 0.771 683 G HN 0.201 nan 8.290 nan 0.000 0.545 684 F N 1.397 121.365 119.950 0.030 0.000 2.095 684 F HA -0.050 4.479 4.527 0.002 0.000 0.298 684 F C 2.549 178.364 175.800 0.026 0.000 1.104 684 F CA 1.352 59.323 58.000 -0.049 0.000 1.232 684 F CB -0.131 38.782 39.000 -0.145 0.000 0.987 684 F HN 0.090 nan 8.300 nan 0.000 0.475 685 I N -0.609 120.103 120.570 0.237 0.000 2.226 685 I HA -0.355 3.816 4.170 0.002 0.000 0.245 685 I C 2.449 178.725 176.117 0.266 0.000 1.100 685 I CA 1.913 63.394 61.300 0.302 0.000 1.374 685 I CB -0.831 37.381 38.000 0.355 0.000 1.057 685 I HN 0.279 nan 8.210 nan 0.000 0.413 686 H N 1.042 120.175 119.070 0.106 0.000 2.353 686 H HA -0.173 4.385 4.556 0.003 0.000 0.300 686 H C 2.125 177.373 175.328 -0.134 0.000 1.090 686 H CA 1.663 57.731 56.048 0.033 0.000 1.327 686 H CB 0.233 30.033 29.762 0.063 0.000 1.383 686 H HN 0.134 nan 8.280 nan 0.000 0.508 687 E N 0.283 120.539 120.200 0.094 0.000 2.077 687 E HA -0.175 4.176 4.350 0.002 0.000 0.193 687 E C 2.051 178.480 176.600 -0.284 0.000 0.989 687 E CA 0.812 57.210 56.400 -0.004 0.000 0.800 687 E CB -0.700 28.918 29.700 -0.137 0.000 0.746 687 E HN 0.526 nan 8.360 nan 0.000 0.452 688 F N 1.356 120.976 119.950 -0.550 0.000 2.202 688 F HA -0.101 4.428 4.527 0.002 0.000 0.301 688 F C 2.144 177.552 175.800 -0.653 0.000 1.082 688 F CA 1.634 59.321 58.000 -0.523 0.000 1.313 688 F CB -0.443 38.383 39.000 -0.291 0.000 1.024 688 F HN 0.069 nan 8.300 nan 0.000 0.495 689 G N -0.651 107.715 108.800 -0.723 0.000 2.469 689 G HA2 -0.303 3.659 3.960 0.002 0.000 0.219 689 G HA3 -0.303 3.659 3.960 0.002 0.000 0.219 689 G C 1.573 176.039 174.900 -0.724 0.000 1.150 689 G CA 1.194 45.654 45.100 -1.067 0.000 0.763 689 G HN 0.431 nan 8.290 nan 0.000 0.561 690 H N 0.728 119.451 119.070 -0.579 0.000 2.387 690 H HA 0.034 4.592 4.556 0.002 0.000 0.299 690 H C 2.917 177.667 175.328 -0.965 0.000 1.090 690 H CA 1.212 56.887 56.048 -0.622 0.000 1.332 690 H CB -0.520 28.994 29.762 -0.414 0.000 1.386 690 H HN 0.401 nan 8.280 nan 0.000 0.516 691 A N 0.665 122.799 122.820 -1.144 0.000 1.898 691 A HA -0.095 4.226 4.320 0.002 0.000 0.216 691 A C 2.852 180.035 177.584 -0.668 0.000 1.181 691 A CA 1.445 52.810 52.037 -1.120 0.000 0.620 691 A CB -0.860 17.583 19.000 -0.929 0.000 0.819 691 A HN 0.206 nan 8.150 nan 0.000 0.442 692 V N 0.887 120.334 119.914 -0.778 0.000 2.332 692 V HA -0.290 3.831 4.120 0.002 0.000 0.248 692 V C 2.454 178.346 176.094 -0.336 0.000 1.055 692 V CA 2.537 64.544 62.300 -0.488 0.000 1.038 692 V CB -0.801 30.721 31.823 -0.503 0.000 0.651 692 V HN 0.704 nan 8.190 nan 0.000 0.450 693 D N -0.072 120.021 120.400 -0.513 0.000 2.104 693 D HA -0.221 4.421 4.640 0.002 0.000 0.194 693 D C 1.972 178.056 176.300 -0.360 0.000 0.994 693 D CA 1.673 55.251 54.000 -0.703 0.000 0.830 693 D CB -0.316 39.917 40.800 -0.945 0.000 0.959 693 D HN 0.462 nan 8.370 nan 0.000 0.452 694 D N -1.059 119.192 120.400 -0.249 0.000 2.088 694 D HA -0.248 4.394 4.640 0.002 0.000 0.191 694 D C 2.057 178.338 176.300 -0.031 0.000 0.992 694 D CA 1.063 55.047 54.000 -0.028 0.000 0.831 694 D CB -0.775 40.122 40.800 0.161 0.000 0.973 694 D HN 0.230 nan 8.370 nan 0.000 0.447 695 Y N 1.312 121.394 120.300 -0.363 0.000 2.081 695 Y HA -0.221 4.331 4.550 0.002 0.000 0.280 695 Y C 2.326 178.034 175.900 -0.321 0.000 1.163 695 Y CA 1.872 59.542 58.100 -0.716 0.000 1.135 695 Y CB -1.083 36.959 38.460 -0.696 0.000 0.970 695 Y HN 0.063 nan 8.280 nan 0.000 0.498 696 A N -0.135 122.546 122.820 -0.232 0.000 1.873 696 A HA -0.194 4.128 4.320 0.002 0.000 0.218 696 A C 2.618 180.159 177.584 -0.072 0.000 1.193 696 A CA 2.187 54.121 52.037 -0.171 0.000 0.629 696 A CB -1.696 17.262 19.000 -0.070 0.000 0.826 696 A HN 0.573 nan 8.150 nan 0.000 0.447 697 G N -1.941 106.822 108.800 -0.062 0.000 2.442 697 G HA2 -0.291 3.670 3.960 0.002 0.000 0.219 697 G HA3 -0.291 3.670 3.960 0.002 0.000 0.219 697 G C 1.547 176.444 174.900 -0.004 0.000 1.141 697 G CA 1.373 46.462 45.100 -0.018 0.000 0.763 697 G HN 0.676 nan 8.290 nan 0.000 0.554 698 Y N 0.956 121.179 120.300 -0.128 0.000 2.163 698 Y HA 0.030 4.582 4.550 0.002 0.000 0.288 698 Y C 2.546 178.369 175.900 -0.128 0.000 1.136 698 Y CA 1.163 59.202 58.100 -0.101 0.000 1.147 698 Y CB -0.253 38.135 38.460 -0.120 0.000 0.987 698 Y HN 0.088 nan 8.280 nan 0.000 0.509 699 L N -0.506 120.581 121.223 -0.228 0.000 2.042 699 L HA -0.273 4.068 4.340 0.002 0.000 0.210 699 L C 2.234 179.067 176.870 -0.062 0.000 1.076 699 L CA 1.166 55.833 54.840 -0.288 0.000 0.749 699 L CB -0.723 40.997 42.059 -0.565 0.000 0.893 699 L HN 0.315 nan 8.230 nan 0.000 0.432 700 L N -0.835 120.433 121.223 0.075 0.000 2.131 700 L HA -0.118 4.224 4.340 0.002 0.000 0.210 700 L C 0.606 177.430 176.870 -0.078 0.000 1.092 700 L CA 1.436 56.292 54.840 0.027 0.000 0.759 700 L CB -0.643 41.408 42.059 -0.014 0.000 0.903 700 L HN 0.213 nan 8.230 nan 0.000 0.435 701 D N -1.554 118.748 120.400 -0.163 0.000 2.527 701 D HA 0.125 4.767 4.640 0.002 0.000 0.242 701 D C 0.735 176.865 176.300 -0.284 0.000 1.285 701 D CA -0.086 53.811 54.000 -0.170 0.000 0.886 701 D CB 0.455 41.203 40.800 -0.087 0.000 1.402 701 D HN -0.022 nan 8.370 nan 0.000 0.528 702 K N 0.434 120.589 120.400 -0.408 0.000 2.283 702 K HA 0.016 4.337 4.320 0.002 0.000 0.202 702 K C 1.059 177.570 176.600 -0.149 0.000 1.048 702 K CA 0.542 56.529 56.287 -0.501 0.000 0.948 702 K CB 0.268 32.506 32.500 -0.438 0.000 0.742 702 K HN 0.255 nan 8.250 nan 0.000 0.458 703 N N 0.789 119.431 118.700 -0.097 0.000 2.398 703 N HA -0.051 4.690 4.740 0.002 0.000 0.188 703 N C -0.135 175.368 175.510 -0.012 0.000 1.122 703 N CA 0.535 53.567 53.050 -0.031 0.000 0.866 703 N CB 0.647 39.117 38.487 -0.027 0.000 0.970 703 N HN 0.102 nan 8.380 nan 0.000 0.462 704 Q N 0.532 120.320 119.800 -0.021 0.000 3.990 704 Q HA 0.089 4.430 4.340 0.002 0.000 0.175 704 Q C -1.318 174.686 176.000 0.008 0.000 0.875 704 Q CA -0.145 55.660 55.803 0.002 0.000 0.761 704 Q CB 0.416 29.151 28.738 -0.006 0.000 1.491 704 Q HN 0.035 nan 8.270 nan 0.000 0.457 705 S N 1.511 117.242 115.700 0.052 0.000 2.537 705 S HA 0.427 4.898 4.470 0.002 0.000 0.286 705 S C -0.247 174.398 174.600 0.075 0.000 1.299 705 S CA 0.296 58.558 58.200 0.103 0.000 1.067 705 S CB 0.610 63.966 63.200 0.261 0.000 0.864 705 S HN 0.573 nan 8.310 nan 0.000 0.494 706 D N 2.172 122.606 120.400 0.057 0.000 2.596 706 D HA 0.421 5.062 4.640 0.002 0.000 0.262 706 D C -1.046 175.266 176.300 0.022 0.000 1.210 706 D CA -0.631 53.389 54.000 0.034 0.000 0.873 706 D CB 1.030 41.839 40.800 0.016 0.000 1.408 706 D HN 0.573 nan 8.370 nan 0.000 0.441 707 L N 1.888 123.105 121.223 -0.010 0.000 2.305 707 L HA 0.272 4.614 4.340 0.002 0.000 0.281 707 L C 1.675 178.494 176.870 -0.085 0.000 1.085 707 L CA -0.679 54.122 54.840 -0.066 0.000 0.813 707 L CB 1.559 43.560 42.059 -0.097 0.000 1.157 707 L HN 0.365 nan 8.230 nan 0.000 0.436 708 V N 2.481 122.316 119.914 -0.132 0.000 2.370 708 V HA -0.318 3.803 4.120 0.002 0.000 0.252 708 V C 2.366 178.430 176.094 -0.050 0.000 1.068 708 V CA 2.760 65.024 62.300 -0.059 0.000 1.061 708 V CB -0.373 31.420 31.823 -0.050 0.000 0.656 708 V HN 1.102 nan 8.190 nan 0.000 0.455 709 T N -2.487 111.910 114.554 -0.262 0.000 3.098 709 T HA -0.084 4.268 4.350 0.002 0.000 0.266 709 T C 1.349 176.065 174.700 0.027 0.000 1.145 709 T CA 1.146 63.117 62.100 -0.215 0.000 1.092 709 T CB -0.470 68.180 68.868 -0.365 0.000 0.908 709 T HN 0.477 nan 8.240 nan 0.000 0.526 710 N N 1.948 120.647 118.700 -0.001 0.000 2.336 710 N HA 0.080 4.821 4.740 0.002 0.000 0.189 710 N C 0.625 176.169 175.510 0.057 0.000 1.113 710 N CA 0.257 53.323 53.050 0.026 0.000 0.858 710 N CB 0.192 38.681 38.487 0.002 0.000 0.970 710 N HN 0.683 nan 8.380 nan 0.000 0.471 711 S N 0.304 116.058 115.700 0.089 0.000 2.560 711 S HA 0.064 4.536 4.470 0.002 0.000 0.284 711 S C 1.392 176.054 174.600 0.103 0.000 1.327 711 S CA -0.393 57.875 58.200 0.112 0.000 1.055 711 S CB 1.625 64.942 63.200 0.194 0.000 0.868 711 S HN 0.008 nan 8.310 nan 0.000 0.506 712 K N 2.761 123.207 120.400 0.077 0.000 2.103 712 K HA -0.138 4.183 4.320 0.002 0.000 0.207 712 K C 2.011 178.644 176.600 0.054 0.000 1.048 712 K CA 2.002 58.322 56.287 0.056 0.000 0.930 712 K CB -0.432 32.093 32.500 0.042 0.000 0.716 712 K HN 0.785 nan 8.250 nan 0.000 0.444 713 K N -0.716 119.737 120.400 0.088 0.000 1.978 713 K HA -0.184 4.137 4.320 0.002 0.000 0.214 713 K C 1.969 178.560 176.600 -0.015 0.000 1.049 713 K CA 1.962 58.303 56.287 0.089 0.000 0.939 713 K CB -0.539 32.092 32.500 0.220 0.000 0.721 713 K HN 0.162 nan 8.250 nan 0.000 0.441 714 F N 1.384 121.197 119.950 -0.230 0.000 2.161 714 F HA -0.139 4.389 4.527 0.002 0.000 0.300 714 F C 1.778 177.517 175.800 -0.101 0.000 1.089 714 F CA 1.387 59.140 58.000 -0.412 0.000 1.282 714 F CB -0.101 38.535 39.000 -0.607 0.000 1.010 714 F HN 0.075 nan 8.300 nan 0.000 0.485 715 I N -0.112 120.457 120.570 -0.001 0.000 2.208 715 I HA -0.323 3.848 4.170 0.002 0.000 0.245 715 I C 2.008 178.104 176.117 -0.035 0.000 1.097 715 I CA 1.541 62.854 61.300 0.022 0.000 1.363 715 I CB -0.536 37.500 38.000 0.061 0.000 1.051 715 I HN 0.066 nan 8.210 nan 0.000 0.413 716 D N 0.791 121.149 120.400 -0.070 0.000 2.144 716 D HA -0.091 4.550 4.640 0.002 0.000 0.200 716 D C 2.295 178.503 176.300 -0.154 0.000 0.978 716 D CA 1.263 55.213 54.000 -0.084 0.000 0.833 716 D CB -0.093 40.677 40.800 -0.049 0.000 0.961 716 D HN 0.349 nan 8.370 nan 0.000 0.470 717 I N 0.306 120.737 120.570 -0.231 0.000 2.286 717 I HA -0.237 3.935 4.170 0.002 0.000 0.248 717 I C 2.307 178.211 176.117 -0.355 0.000 1.115 717 I CA 0.671 61.802 61.300 -0.281 0.000 1.392 717 I CB -0.254 37.518 38.000 -0.380 0.000 1.065 717 I HN -0.078 nan 8.210 nan 0.000 0.418 718 F N 2.201 121.775 119.950 -0.626 0.000 2.075 718 F HA -0.232 4.297 4.527 0.002 0.000 0.297 718 F C 2.420 177.963 175.800 -0.427 0.000 1.113 718 F CA 1.680 59.319 58.000 -0.600 0.000 1.218 718 F CB -0.134 38.599 39.000 -0.447 0.000 0.984 718 F HN -0.203 nan 8.300 nan 0.000 0.472 719 K N 0.006 120.145 120.400 -0.435 0.000 2.281 719 K HA -0.239 4.082 4.320 0.002 0.000 0.203 719 K C 1.906 178.267 176.600 -0.400 0.000 1.046 719 K CA 1.690 57.713 56.287 -0.440 0.000 0.938 719 K CB -0.186 32.200 32.500 -0.190 0.000 0.737 719 K HN 0.569 nan 8.250 nan 0.000 0.458 720 E N 0.710 120.703 120.200 -0.345 0.000 2.132 720 E HA -0.070 4.282 4.350 0.002 0.000 0.193 720 E C 1.093 177.531 176.600 -0.270 0.000 0.951 720 E CA 0.472 56.721 56.400 -0.251 0.000 0.843 720 E CB 0.368 29.975 29.700 -0.155 0.000 0.807 720 E HN 0.262 nan 8.360 nan 0.000 0.467 721 E N -0.092 119.924 120.200 -0.306 0.000 2.476 721 E HA 0.119 4.470 4.350 0.002 0.000 0.199 721 E C 1.754 178.049 176.600 -0.509 0.000 1.021 721 E CA 0.283 56.556 56.400 -0.211 0.000 0.907 721 E CB 0.686 30.417 29.700 0.052 0.000 0.974 721 E HN 0.362 nan 8.360 nan 0.000 0.489 722 G N 1.949 110.114 108.800 -1.058 0.000 2.581 722 G HA2 -0.304 3.657 3.960 0.002 0.000 0.223 722 G HA3 -0.304 3.657 3.960 0.002 0.000 0.223 722 G C 1.484 175.923 174.900 -0.769 0.000 1.094 722 G CA 1.350 45.484 45.100 -1.610 0.000 0.736 722 G HN 0.274 nan 8.290 nan 0.000 0.588 723 S N 0.089 115.540 115.700 -0.414 0.000 2.578 723 S HA 0.134 4.606 4.470 0.002 0.000 0.231 723 S C 1.471 176.069 174.600 -0.004 0.000 0.994 723 S CA -0.381 57.733 58.200 -0.142 0.000 0.956 723 S CB 0.259 63.373 63.200 -0.143 0.000 0.870 723 S HN 0.258 nan 8.310 nan 0.000 0.494 724 N N 1.839 120.567 118.700 0.046 0.000 2.300 724 N HA 0.180 4.921 4.740 0.002 0.000 0.179 724 N C 0.820 176.426 175.510 0.159 0.000 1.016 724 N CA 0.656 53.767 53.050 0.102 0.000 0.876 724 N CB -0.199 38.352 38.487 0.108 0.000 0.979 724 N HN 0.409 nan 8.380 nan 0.000 0.432 725 L N -0.227 121.162 121.223 0.277 0.000 2.812 725 L HA 0.233 4.575 4.340 0.002 0.000 0.172 725 L C 1.083 178.079 176.870 0.210 0.000 1.892 725 L CA -0.684 54.296 54.840 0.234 0.000 2.525 725 L CB -0.710 41.495 42.059 0.245 0.000 2.930 725 L HN -0.009 nan 8.230 nan 0.000 0.625 726 T N -2.752 111.934 114.554 0.219 0.000 2.906 726 T HA -0.076 4.275 4.350 0.002 0.000 0.320 726 T C 1.194 176.027 174.700 0.222 0.000 1.088 726 T CA 0.262 62.488 62.100 0.209 0.000 1.120 726 T CB 0.876 69.890 68.868 0.244 0.000 1.000 726 T HN 0.533 nan 8.240 nan 0.000 0.550 727 S N 1.347 117.161 115.700 0.190 0.000 2.359 727 S HA -0.214 4.257 4.470 0.002 0.000 0.224 727 S C 1.663 176.390 174.600 0.212 0.000 1.035 727 S CA 1.409 59.713 58.200 0.173 0.000 1.018 727 S CB -1.079 62.212 63.200 0.151 0.000 0.876 727 S HN 0.792 nan 8.310 nan 0.000 0.448 728 Y N 2.155 122.550 120.300 0.159 0.000 2.298 728 Y HA -0.033 4.518 4.550 0.002 0.000 0.287 728 Y C 2.261 178.318 175.900 0.262 0.000 1.164 728 Y CA 1.118 59.328 58.100 0.185 0.000 1.229 728 Y CB -0.942 37.611 38.460 0.156 0.000 0.977 728 Y HN 0.348 nan 8.280 nan 0.000 0.538 729 G N -0.186 108.785 108.800 0.284 0.000 2.470 729 G HA2 -0.255 3.707 3.960 0.002 0.000 0.220 729 G HA3 -0.255 3.707 3.960 0.002 0.000 0.220 729 G C 1.620 176.770 174.900 0.417 0.000 1.121 729 G CA 0.784 46.134 45.100 0.416 0.000 0.766 729 G HN 0.470 nan 8.290 nan 0.000 0.553 730 R N -0.022 120.620 120.500 0.236 0.000 2.236 730 R HA 0.091 4.432 4.340 0.002 0.000 0.208 730 R C 2.472 178.903 176.300 0.218 0.000 1.036 730 R CA 1.033 57.264 56.100 0.218 0.000 1.001 730 R CB -0.733 29.624 30.300 0.095 0.000 0.896 730 R HN 0.147 nan 8.270 nan 0.000 0.464 731 T N 1.185 115.760 114.554 0.036 0.000 2.620 731 T HA -0.215 4.136 4.350 0.002 0.000 0.267 731 T C 0.562 175.276 174.700 0.022 0.000 1.044 731 T CA 2.096 64.177 62.100 -0.032 0.000 1.161 731 T CB -0.427 68.280 68.868 -0.268 0.000 0.862 731 T HN 0.578 nan 8.240 nan 0.000 0.438 732 N N -1.115 117.557 118.700 -0.047 0.000 3.355 732 N HA 0.218 4.959 4.740 0.002 0.000 0.238 732 N C -0.165 174.979 175.510 -0.610 0.000 1.466 732 N CA -0.623 52.258 53.050 -0.281 0.000 0.882 732 N CB 0.577 38.980 38.487 -0.140 0.000 1.406 732 N HN -0.180 nan 8.380 nan 0.000 0.500 733 E N 0.240 119.907 120.200 -0.887 0.000 2.049 733 E HA -0.106 4.245 4.350 0.002 0.000 0.198 733 E C 1.820 178.444 176.600 0.040 0.000 1.007 733 E CA 2.638 58.719 56.400 -0.530 0.000 0.809 733 E CB -0.600 28.986 29.700 -0.190 0.000 0.749 733 E HN 0.639 nan 8.360 nan 0.000 0.450 734 A N 1.405 124.212 122.820 -0.020 0.000 1.873 734 A HA -0.279 4.043 4.320 0.002 0.000 0.218 734 A C 2.005 179.712 177.584 0.206 0.000 1.193 734 A CA 1.904 53.974 52.037 0.054 0.000 0.629 734 A CB -0.544 18.474 19.000 0.030 0.000 0.826 734 A HN 0.141 nan 8.150 nan 0.000 0.447 735 E N -1.134 119.199 120.200 0.221 0.000 2.106 735 E HA -0.145 4.207 4.350 0.002 0.000 0.192 735 E C 1.763 178.536 176.600 0.289 0.000 0.984 735 E CA 0.965 57.537 56.400 0.286 0.000 0.806 735 E CB -0.536 29.243 29.700 0.131 0.000 0.750 735 E HN 0.678 nan 8.360 nan 0.000 0.458 736 F N 1.296 121.353 119.950 0.178 0.000 2.075 736 F HA -0.196 4.332 4.527 0.002 0.000 0.297 736 F C 2.220 178.225 175.800 0.341 0.000 1.113 736 F CA 1.169 59.348 58.000 0.297 0.000 1.218 736 F CB -0.710 38.547 39.000 0.428 0.000 0.984 736 F HN -0.007 nan 8.300 nan 0.000 0.472 737 F N 0.742 120.757 119.950 0.108 0.000 2.120 737 F HA -0.196 4.332 4.527 0.002 0.000 0.300 737 F C 2.300 177.998 175.800 -0.170 0.000 1.095 737 F CA 1.959 59.888 58.000 -0.119 0.000 1.249 737 F CB -0.694 38.084 39.000 -0.370 0.000 0.995 737 F HN 0.032 nan 8.300 nan 0.000 0.480 738 A N -0.088 122.767 122.820 0.059 0.000 1.898 738 A HA -0.161 4.160 4.320 0.002 0.000 0.216 738 A C 2.137 179.624 177.584 -0.161 0.000 1.181 738 A CA 1.679 53.512 52.037 -0.339 0.000 0.620 738 A CB -0.702 17.556 19.000 -1.236 0.000 0.819 738 A HN 0.430 nan 8.150 nan 0.000 0.442 739 E N -0.048 120.163 120.200 0.019 0.000 2.072 739 E HA -0.098 4.254 4.350 0.002 0.000 0.191 739 E C 2.387 179.017 176.600 0.049 0.000 0.985 739 E CA 1.219 57.726 56.400 0.178 0.000 0.801 739 E CB -0.576 29.285 29.700 0.270 0.000 0.750 739 E HN 0.545 nan 8.360 nan 0.000 0.452 740 A N 0.745 123.487 122.820 -0.130 0.000 1.877 740 A HA -0.176 4.145 4.320 0.002 0.000 0.216 740 A C 2.140 179.674 177.584 -0.084 0.000 1.186 740 A CA 1.296 53.228 52.037 -0.176 0.000 0.620 740 A CB -0.963 17.812 19.000 -0.375 0.000 0.822 740 A HN 0.303 nan 8.150 nan 0.000 0.443 741 F N 0.654 120.455 119.950 -0.249 0.000 2.120 741 F HA -0.236 4.292 4.527 0.002 0.000 0.300 741 F C 2.403 178.284 175.800 0.135 0.000 1.095 741 F CA 2.219 60.150 58.000 -0.116 0.000 1.249 741 F CB -0.110 38.754 39.000 -0.226 0.000 0.995 741 F HN 0.255 nan 8.300 nan 0.000 0.480 742 R N 0.432 121.109 120.500 0.295 0.000 2.066 742 R HA -0.136 4.205 4.340 0.002 0.000 0.232 742 R C 2.202 178.593 176.300 0.151 0.000 1.131 742 R CA 1.937 58.200 56.100 0.272 0.000 0.955 742 R CB -0.560 29.908 30.300 0.279 0.000 0.851 742 R HN 0.422 nan 8.270 nan 0.000 0.432 743 L N 0.258 121.535 121.223 0.091 0.000 2.083 743 L HA -0.113 4.228 4.340 0.002 0.000 0.209 743 L C 2.542 179.399 176.870 -0.022 0.000 1.083 743 L CA 1.225 56.092 54.840 0.045 0.000 0.752 743 L CB -0.238 41.845 42.059 0.040 0.000 0.899 743 L HN 0.294 nan 8.230 nan 0.000 0.433 744 M N -1.272 118.267 119.600 -0.102 0.000 2.632 744 M HA -0.151 4.330 4.480 0.002 0.000 0.256 744 M C 0.752 176.731 176.300 -0.535 0.000 1.080 744 M CA 1.371 56.504 55.300 -0.277 0.000 1.084 744 M CB -0.183 32.158 32.600 -0.431 0.000 1.439 744 M HN 0.273 nan 8.290 nan 0.000 0.509 745 H N -2.394 116.588 119.070 -0.147 0.000 2.767 745 H HA 0.253 4.811 4.556 0.002 0.000 0.260 745 H C 0.657 175.979 175.328 -0.011 0.000 1.172 745 H CA -0.329 55.653 56.048 -0.110 0.000 1.048 745 H CB 0.499 30.145 29.762 -0.193 0.000 1.697 745 H HN 0.105 nan 8.280 nan 0.000 0.606 746 S N 0.585 116.329 115.700 0.073 0.000 2.587 746 S HA -0.051 4.421 4.470 0.002 0.000 0.260 746 S C 1.896 176.541 174.600 0.076 0.000 1.353 746 S CA 0.462 58.711 58.200 0.081 0.000 0.995 746 S CB 0.752 63.986 63.200 0.056 0.000 0.912 746 S HN 0.524 nan 8.310 nan 0.000 0.568 747 T N -0.962 113.639 114.554 0.078 0.000 3.081 747 T HA 0.112 4.463 4.350 0.002 0.000 0.255 747 T C 0.196 174.938 174.700 0.070 0.000 1.113 747 T CA 0.560 62.704 62.100 0.073 0.000 1.082 747 T CB -0.401 68.509 68.868 0.071 0.000 0.939 747 T HN 0.653 nan 8.240 nan 0.000 0.506 748 D N 0.758 121.198 120.400 0.066 0.000 2.329 748 D HA 0.179 4.821 4.640 0.002 0.000 0.232 748 D C 0.943 177.287 176.300 0.074 0.000 1.088 748 D CA -0.736 53.306 54.000 0.070 0.000 0.835 748 D CB 1.067 41.898 40.800 0.051 0.000 1.078 748 D HN 0.280 nan 8.370 nan 0.000 0.495 749 H N 4.333 123.408 119.070 0.009 0.000 2.353 749 H HA -0.180 4.377 4.556 0.003 0.000 0.298 749 H C 1.760 177.086 175.328 -0.005 0.000 1.103 749 H CA 2.593 58.641 56.048 -0.001 0.000 1.293 749 H CB 0.047 29.808 29.762 -0.003 0.000 1.372 749 H HN 0.451 nan 8.280 nan 0.000 0.501 750 A N 1.101 123.817 122.820 -0.174 0.000 1.927 750 A HA -0.275 4.046 4.320 0.002 0.000 0.220 750 A C 2.315 179.778 177.584 -0.201 0.000 1.185 750 A CA 2.122 54.031 52.037 -0.213 0.000 0.639 750 A CB -0.501 18.471 19.000 -0.045 0.000 0.820 750 A HN 0.600 nan 8.150 nan 0.000 0.451 751 E N -0.210 119.924 120.200 -0.110 0.000 2.077 751 E HA -0.170 4.182 4.350 0.002 0.000 0.193 751 E C 2.206 178.750 176.600 -0.093 0.000 0.989 751 E CA 1.201 57.562 56.400 -0.066 0.000 0.800 751 E CB -0.431 29.262 29.700 -0.011 0.000 0.746 751 E HN 0.682 nan 8.360 nan 0.000 0.452 752 R N 0.134 120.559 120.500 -0.125 0.000 2.096 752 R HA -0.108 4.234 4.340 0.002 0.000 0.235 752 R C 2.297 178.503 176.300 -0.158 0.000 1.127 752 R CA 0.714 56.753 56.100 -0.102 0.000 0.968 752 R CB -0.276 29.987 30.300 -0.063 0.000 0.861 752 R HN 0.082 nan 8.270 nan 0.000 0.440 753 L N 1.640 122.677 121.223 -0.311 0.000 2.072 753 L HA -0.104 4.237 4.340 0.002 0.000 0.205 753 L C 1.743 178.485 176.870 -0.212 0.000 1.079 753 L CA 1.748 56.403 54.840 -0.308 0.000 0.752 753 L CB -0.483 41.329 42.059 -0.413 0.000 0.906 753 L HN 0.039 nan 8.230 nan 0.000 0.436 754 K N -1.176 119.132 120.400 -0.154 0.000 2.103 754 K HA -0.135 4.186 4.320 0.002 0.000 0.207 754 K C 1.911 178.475 176.600 -0.059 0.000 1.048 754 K CA 1.489 57.725 56.287 -0.085 0.000 0.930 754 K CB -0.401 32.071 32.500 -0.046 0.000 0.716 754 K HN 0.222 nan 8.250 nan 0.000 0.444 755 V N 1.771 121.657 119.914 -0.047 0.000 2.237 755 V HA -0.288 3.833 4.120 0.002 0.000 0.245 755 V C 2.619 178.684 176.094 -0.047 0.000 1.046 755 V CA 1.940 64.250 62.300 0.017 0.000 1.007 755 V CB -0.676 31.205 31.823 0.097 0.000 0.638 755 V HN 0.402 nan 8.190 nan 0.000 0.445 756 Q N 0.250 119.871 119.800 -0.298 0.000 2.096 756 Q HA -0.308 4.034 4.340 0.002 0.000 0.204 756 Q C 2.250 178.055 176.000 -0.324 0.000 0.982 756 Q CA 2.391 57.761 55.803 -0.721 0.000 0.850 756 Q CB -0.043 27.938 28.738 -1.262 0.000 0.901 756 Q HN 0.652 nan 8.270 nan 0.000 0.422 757 K N 0.376 120.644 120.400 -0.220 0.000 1.963 757 K HA -0.142 4.180 4.320 0.002 0.000 0.216 757 K C 1.569 178.134 176.600 -0.058 0.000 1.045 757 K CA 2.016 58.230 56.287 -0.122 0.000 0.954 757 K CB -0.076 32.364 32.500 -0.099 0.000 0.732 757 K HN 0.204 nan 8.250 nan 0.000 0.442 758 N N -0.046 118.638 118.700 -0.027 0.000 2.453 758 N HA -0.025 4.716 4.740 0.002 0.000 0.183 758 N C -0.501 175.044 175.510 0.058 0.000 1.041 758 N CA 1.131 54.191 53.050 0.016 0.000 0.900 758 N CB 0.417 38.922 38.487 0.030 0.000 0.961 758 N HN 0.322 nan 8.380 nan 0.000 0.443 759 A N -0.116 122.747 122.820 0.072 0.000 3.453 759 A HA 0.319 4.640 4.320 0.002 0.000 0.262 759 A C -1.839 175.839 177.584 0.157 0.000 1.026 759 A CA -0.840 51.284 52.037 0.146 0.000 0.938 759 A CB 0.714 19.856 19.000 0.236 0.000 1.246 759 A HN -0.083 nan 8.150 nan 0.000 0.546 760 P HA -0.187 nan 4.420 nan 0.000 0.217 760 P C 1.206 178.630 177.300 0.206 0.000 1.150 760 P CA 1.257 64.428 63.100 0.120 0.000 0.832 760 P CB 0.247 31.977 31.700 0.049 0.000 0.787 761 K N -0.716 119.788 120.400 0.174 0.000 2.097 761 K HA -0.035 4.286 4.320 0.002 0.000 0.205 761 K C 2.121 178.893 176.600 0.286 0.000 1.050 761 K CA 1.541 57.943 56.287 0.191 0.000 0.938 761 K CB -0.607 31.963 32.500 0.117 0.000 0.718 761 K HN 0.186 nan 8.250 nan 0.000 0.442 762 T N 1.180 115.915 114.554 0.303 0.000 2.698 762 T HA -0.109 4.242 4.350 0.002 0.000 0.260 762 T C 1.509 176.409 174.700 0.333 0.000 1.044 762 T CA 0.882 63.209 62.100 0.379 0.000 1.149 762 T CB -0.465 68.598 68.868 0.325 0.000 0.864 762 T HN 0.138 nan 8.240 nan 0.000 0.419 763 F N 1.957 121.972 119.950 0.108 0.000 2.045 763 F HA -0.264 4.264 4.527 0.002 0.000 0.297 763 F C 2.719 178.565 175.800 0.077 0.000 1.114 763 F CA 1.881 59.906 58.000 0.043 0.000 1.207 763 F CB -0.326 38.683 39.000 0.014 0.000 0.964 763 F HN 0.097 nan 8.300 nan 0.000 0.486 764 Q N -0.943 119.046 119.800 0.314 0.000 2.119 764 Q HA -0.234 4.107 4.340 0.002 0.000 0.201 764 Q C 2.317 178.395 176.000 0.130 0.000 0.972 764 Q CA 1.786 57.703 55.803 0.191 0.000 0.847 764 Q CB -0.528 28.348 28.738 0.229 0.000 0.903 764 Q HN 0.568 nan 8.270 nan 0.000 0.433 765 F N 0.583 120.605 119.950 0.120 0.000 2.171 765 F HA -0.174 4.354 4.527 0.003 0.000 0.300 765 F C 1.826 177.688 175.800 0.103 0.000 1.090 765 F CA 1.086 59.183 58.000 0.161 0.000 1.293 765 F CB 0.012 39.208 39.000 0.326 0.000 1.013 765 F HN -0.012 nan 8.300 nan 0.000 0.486 766 I N 0.156 120.782 120.570 0.092 0.000 2.277 766 I HA -0.267 3.904 4.170 0.002 0.000 0.243 766 I C 1.906 177.943 176.117 -0.134 0.000 1.094 766 I CA 1.479 62.738 61.300 -0.068 0.000 1.393 766 I CB -0.666 37.194 38.000 -0.234 0.000 1.078 766 I HN 0.126 nan 8.210 nan 0.000 0.417 767 N N 0.796 119.354 118.700 -0.237 0.000 2.205 767 N HA -0.210 4.531 4.740 0.002 0.000 0.186 767 N C 1.133 176.576 175.510 -0.112 0.000 1.015 767 N CA 1.372 54.292 53.050 -0.216 0.000 0.862 767 N CB -0.034 38.263 38.487 -0.317 0.000 0.986 767 N HN 0.290 nan 8.380 nan 0.000 0.429 768 D N 0.133 120.456 120.400 -0.127 0.000 2.183 768 D HA -0.085 4.557 4.640 0.002 0.000 0.203 768 D C 1.926 178.159 176.300 -0.113 0.000 0.969 768 D CA 0.794 54.723 54.000 -0.119 0.000 0.842 768 D CB -0.038 40.665 40.800 -0.162 0.000 0.957 768 D HN 0.202 nan 8.370 nan 0.000 0.484 769 Q N -0.012 119.687 119.800 -0.167 0.000 2.137 769 Q HA 0.058 4.400 4.340 0.002 0.000 0.198 769 Q C 2.469 178.495 176.000 0.044 0.000 0.960 769 Q CA 0.374 56.138 55.803 -0.066 0.000 0.847 769 Q CB -0.014 28.680 28.738 -0.072 0.000 0.915 769 Q HN 0.411 nan 8.270 nan 0.000 0.448 770 I N 0.840 121.439 120.570 0.049 0.000 2.179 770 I HA -0.301 3.871 4.170 0.002 0.000 0.242 770 I C 2.276 178.424 176.117 0.052 0.000 1.088 770 I CA 1.281 62.628 61.300 0.079 0.000 1.357 770 I CB -0.260 37.794 38.000 0.090 0.000 1.051 770 I HN 0.161 nan 8.210 nan 0.000 0.409 771 K N 0.206 120.629 120.400 0.038 0.000 2.063 771 K HA -0.221 4.100 4.320 0.002 0.000 0.208 771 K C 2.169 178.822 176.600 0.089 0.000 1.048 771 K CA 1.634 57.950 56.287 0.048 0.000 0.928 771 K CB -0.341 32.180 32.500 0.035 0.000 0.713 771 K HN 0.147 nan 8.250 nan 0.000 0.442 772 F N 1.963 121.869 119.950 -0.072 0.000 2.134 772 F HA -0.160 4.369 4.527 0.002 0.000 0.299 772 F C 1.811 177.555 175.800 -0.094 0.000 1.097 772 F CA 1.118 59.064 58.000 -0.091 0.000 1.264 772 F CB -0.361 38.562 39.000 -0.129 0.000 1.001 772 F HN -0.097 nan 8.300 nan 0.000 0.479 773 I N 0.065 120.484 120.570 -0.251 0.000 2.127 773 I HA -0.344 3.828 4.170 0.002 0.000 0.241 773 I C 2.486 178.511 176.117 -0.153 0.000 1.075 773 I CA 1.726 62.839 61.300 -0.312 0.000 1.334 773 I CB -0.540 37.407 38.000 -0.087 0.000 1.040 773 I HN 0.080 nan 8.210 nan 0.000 0.405 774 I N 0.905 121.449 120.570 -0.043 0.000 2.264 774 I HA -0.317 3.854 4.170 0.002 0.000 0.248 774 I C 1.996 178.100 176.117 -0.021 0.000 1.111 774 I CA 1.355 62.654 61.300 -0.002 0.000 1.382 774 I CB -0.476 37.539 38.000 0.025 0.000 1.060 774 I HN 0.350 nan 8.210 nan 0.000 0.418 775 N N 0.522 119.201 118.700 -0.035 0.000 2.354 775 N HA -0.047 4.694 4.740 0.002 0.000 0.179 775 N C 0.982 176.464 175.510 -0.047 0.000 1.021 775 N CA 0.664 53.707 53.050 -0.012 0.000 0.887 775 N CB -0.404 38.109 38.487 0.044 0.000 0.974 775 N HN 0.341 nan 8.380 nan 0.000 0.437 776 S N 0.727 116.330 115.700 -0.161 0.000 2.559 776 S HA 0.111 4.583 4.470 0.002 0.000 0.282 776 S C 0.279 174.836 174.600 -0.072 0.000 1.336 776 S CA -0.348 57.742 58.200 -0.185 0.000 1.037 776 S CB 0.444 63.390 63.200 -0.422 0.000 0.853 776 S HN 0.155 nan 8.310 nan 0.000 0.523 777 L N 2.754 123.955 121.223 -0.036 0.000 2.325 777 L HA 0.457 4.799 4.340 0.002 0.000 0.279 777 L C 0.189 177.072 176.870 0.021 0.000 1.054 777 L CA -1.016 53.825 54.840 0.001 0.000 0.804 777 L CB 1.636 43.701 42.059 0.010 0.000 1.200 777 L HN 0.634 nan 8.230 nan 0.000 0.436 778 V N 0.000 119.934 119.914 0.033 0.000 2.409 778 V HA 0.000 4.121 4.120 0.002 0.000 0.244 778 V CA 0.000 62.329 62.300 0.048 0.000 1.235 778 V CB 0.000 31.849 31.823 0.043 0.000 1.184 778 V HN 0.000 nan 8.190 nan 0.000 0.556