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 2w8d_1_A DATA FIRST_RESID 216 DATA SEQUENCE DSSDVTEVEN YXKANYDVPN NVYFGKAEGK NVIYVSLESL QSFIIDYKID DATA SEQUENCE GKEVTPFLNK LAHDNETFYF DNFFHQTGQG KXSDAEFXXE NSLYPLAQGS DATA SEQUENCE VFVNKAQNTL QSVPAILKSK NYTSATFHGN TQTFWNRNEX YKAEGIDKFF DATA SEQUENCE DSAYYDXNEE NTKNYGXKDK PFFKESXPLL ESLPQPFYTK FITLSNHFPF DATA SEQUENCE GXDEGDTDFP AGDFGDSVVD NYFQSAHYLD QSIEQFFNDL KKDGLYDKSI DATA SEQUENCE IVXYGDHYGI SENHNKAXAK VLGKDEITDY DNAQLQRVPL FIHAAGVKGE DATA SEQUENCE KVHKYAGDVD VAPTILHLLG VDTKDYLXSG SDILSKEHRE VIPFRNGDFI DATA SEQUENCE SPKYTKISGK YYDTKTGKEL DESEVDKSED SLVKKELEXS DKIINGDLLR DATA SEQUENCE FYEPKGFKKV NPSDYDYTKH 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 216 D HA 0.000 nan 4.640 nan 0.000 0.175 216 D C 0.000 175.746 176.300 -0.924 0.000 2.045 216 D CA 0.000 53.610 54.000 -0.650 0.000 0.868 216 D CB 0.000 40.586 40.800 -0.356 0.000 0.688 217 S N -0.557 114.511 115.700 -1.054 0.000 2.400 217 S HA -0.187 4.283 4.470 0.000 0.000 0.232 217 S C 1.822 176.298 174.600 -0.207 0.000 1.025 217 S CA 2.555 60.402 58.200 -0.589 0.000 0.993 217 S CB -0.700 62.309 63.200 -0.318 0.000 0.808 217 S HN 0.552 nan 8.310 nan 0.000 0.478 218 S N 0.537 116.129 115.700 -0.180 0.000 2.481 218 S HA -0.026 4.444 4.470 0.000 0.000 0.231 218 S C 1.157 175.727 174.600 -0.050 0.000 0.996 218 S CA 0.880 59.030 58.200 -0.083 0.000 0.942 218 S CB -0.375 62.780 63.200 -0.074 0.000 0.768 218 S HN 0.536 nan 8.310 nan 0.000 0.520 219 D N 1.328 121.693 120.400 -0.059 0.000 2.323 219 D HA 0.096 4.736 4.640 0.000 0.000 0.209 219 D C 1.858 178.167 176.300 0.016 0.000 0.973 219 D CA 0.355 54.346 54.000 -0.016 0.000 0.874 219 D CB -0.087 40.708 40.800 -0.008 0.000 0.930 219 D HN 0.334 nan 8.370 nan 0.000 0.521 220 V N 1.231 121.171 119.914 0.043 0.000 2.515 220 V HA -0.202 3.918 4.120 0.000 0.000 0.250 220 V C 2.412 178.529 176.094 0.039 0.000 1.058 220 V CA 1.640 63.981 62.300 0.068 0.000 1.064 220 V CB -0.635 31.285 31.823 0.161 0.000 0.675 220 V HN 0.220 nan 8.190 nan 0.000 0.461 221 T N -0.474 114.103 114.554 0.038 0.000 2.635 221 T HA -0.286 4.064 4.350 0.000 0.000 0.267 221 T C 1.875 176.592 174.700 0.029 0.000 1.040 221 T CA 1.950 64.072 62.100 0.037 0.000 1.156 221 T CB -0.271 68.612 68.868 0.025 0.000 0.863 221 T HN 0.570 nan 8.240 nan 0.000 0.430 222 E N 0.323 120.534 120.200 0.018 0.000 2.077 222 E HA -0.125 4.225 4.350 0.000 0.000 0.193 222 E C 2.286 178.905 176.600 0.032 0.000 0.989 222 E CA 1.006 57.419 56.400 0.021 0.000 0.800 222 E CB -0.061 29.639 29.700 -0.000 0.000 0.746 222 E HN 0.282 nan 8.360 nan 0.000 0.452 223 V N 1.319 121.239 119.914 0.009 0.000 2.427 223 V HA -0.217 3.903 4.120 0.000 0.000 0.248 223 V C 2.430 178.544 176.094 0.034 0.000 1.051 223 V CA 2.071 64.376 62.300 0.009 0.000 1.048 223 V CB -0.473 31.334 31.823 -0.026 0.000 0.666 223 V HN 0.355 nan 8.190 nan 0.000 0.456 224 E N 0.366 120.557 120.200 -0.014 0.000 2.106 224 E HA -0.244 4.106 4.350 0.000 0.000 0.192 224 E C 1.970 178.586 176.600 0.028 0.000 0.984 224 E CA 1.380 57.755 56.400 -0.041 0.000 0.806 224 E CB -0.074 29.606 29.700 -0.033 0.000 0.750 224 E HN 0.581 nan 8.360 nan 0.000 0.458 225 N N -0.135 118.599 118.700 0.057 0.000 2.244 225 N HA -0.137 4.603 4.740 0.000 0.000 0.183 225 N C 0.708 176.273 175.510 0.093 0.000 1.016 225 N CA 0.669 53.758 53.050 0.064 0.000 0.866 225 N CB -0.333 38.190 38.487 0.060 0.000 0.980 225 N HN 0.276 nan 8.380 nan 0.000 0.430 229 A N 1.064 123.849 122.820 -0.059 0.000 2.235 229 A HA 0.053 4.373 4.320 0.000 0.000 0.208 229 A C 1.040 178.539 177.584 -0.141 0.000 1.172 229 A CA 1.232 53.218 52.037 -0.086 0.000 0.786 229 A CB -0.377 18.568 19.000 -0.090 0.000 0.804 229 A HN 0.340 nan 8.150 nan 0.000 0.479 230 N N -2.877 115.727 118.700 -0.159 0.000 2.168 230 N HA 0.138 4.878 4.740 0.000 0.000 0.216 230 N C -0.156 175.338 175.510 -0.027 0.000 1.259 230 N CA -0.420 52.529 53.050 -0.168 0.000 0.902 230 N CB 0.288 38.550 38.487 -0.374 0.000 1.079 230 N HN 0.420 nan 8.380 nan 0.000 0.507 231 Y N 2.788 123.040 120.300 -0.079 0.000 2.895 231 Y HA -0.086 4.464 4.550 -0.000 0.000 0.334 231 Y C -0.561 175.340 175.900 0.000 0.000 1.261 231 Y CA 0.013 58.103 58.100 -0.016 0.000 1.560 231 Y CB 0.267 38.726 38.460 -0.001 0.000 1.253 231 Y HN 0.079 nan 8.280 nan 0.000 0.582 232 D N 6.642 126.734 120.400 -0.514 0.000 2.392 232 D HA 0.227 4.867 4.640 0.000 0.000 0.228 232 D C -0.241 175.612 176.300 -0.746 0.000 1.074 232 D CA -0.231 53.511 54.000 -0.430 0.000 0.838 232 D CB 1.127 41.837 40.800 -0.150 0.000 1.067 232 D HN 0.530 nan 8.370 nan 0.000 0.511 233 V N 1.006 120.563 119.914 -0.594 0.000 3.096 233 V HA 0.325 4.445 4.120 0.000 0.000 0.306 233 V C -2.448 173.460 176.094 -0.309 0.000 1.088 233 V CA -1.319 60.694 62.300 -0.479 0.000 1.129 233 V CB 0.068 31.782 31.823 -0.182 0.000 1.014 233 V HN 0.237 nan 8.190 nan 0.000 0.486 234 P HA 0.197 nan 4.420 nan 0.000 0.275 234 P C -0.621 176.609 177.300 -0.115 0.000 1.227 234 P CA -0.243 62.671 63.100 -0.309 0.000 0.781 234 P CB 0.271 31.543 31.700 -0.715 0.000 0.906 235 N N 2.738 121.471 118.700 0.055 0.000 2.416 235 N HA -0.044 4.696 4.740 0.000 0.000 0.265 235 N C 0.876 176.459 175.510 0.123 0.000 1.195 235 N CA 0.348 53.466 53.050 0.113 0.000 0.943 235 N CB -0.357 38.291 38.487 0.269 0.000 1.115 235 N HN 0.214 nan 8.380 nan 0.000 0.481 236 N N 3.033 121.764 118.700 0.051 0.000 2.512 236 N HA -0.059 4.681 4.740 0.000 0.000 0.183 236 N C 1.293 176.808 175.510 0.009 0.000 1.073 236 N CA 0.317 53.415 53.050 0.079 0.000 0.911 236 N CB 0.172 38.689 38.487 0.050 0.000 0.964 236 N HN 0.362 nan 8.380 nan 0.000 0.447 237 V N -0.119 119.724 119.914 -0.118 0.000 2.568 237 V HA -0.205 3.915 4.120 0.000 0.000 0.253 237 V C 0.933 176.763 176.094 -0.440 0.000 1.072 237 V CA 1.524 63.605 62.300 -0.365 0.000 1.084 237 V CB -0.558 30.881 31.823 -0.639 0.000 0.676 237 V HN 0.353 nan 8.190 nan 0.000 0.469 238 Y N -3.085 117.291 120.300 0.127 0.000 2.467 238 Y HA 0.351 4.901 4.550 0.000 0.000 0.259 238 Y C 0.756 176.742 175.900 0.143 0.000 1.084 238 Y CA -1.624 56.557 58.100 0.135 0.000 1.275 238 Y CB 0.002 38.546 38.460 0.141 0.000 1.208 238 Y HN 0.177 nan 8.280 nan 0.000 0.511 239 F N 1.812 121.845 119.950 0.138 0.000 2.533 239 F HA 0.447 4.974 4.527 0.000 0.000 0.378 239 F C 1.228 177.072 175.800 0.073 0.000 1.070 239 F CA 0.750 58.804 58.000 0.091 0.000 1.172 239 F CB 0.316 39.326 39.000 0.018 0.000 1.085 239 F HN 0.337 nan 8.300 nan 0.000 0.552 240 G N 4.640 113.094 108.800 -0.576 0.000 2.176 240 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 240 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 240 G C 1.200 175.994 174.900 -0.176 0.000 0.979 240 G CA 0.258 45.056 45.100 -0.505 0.000 0.641 240 G HN 0.555 nan 8.290 nan 0.000 0.530 241 K N 0.271 120.633 120.400 -0.063 0.000 2.439 241 K HA 0.352 4.672 4.320 0.000 0.000 0.197 241 K C 1.897 178.494 176.600 -0.004 0.000 1.041 241 K CA 1.172 57.459 56.287 0.000 0.000 0.970 241 K CB 0.034 32.580 32.500 0.076 0.000 0.773 241 K HN 0.943 nan 8.250 nan 0.000 0.479 242 A N 0.804 123.612 122.820 -0.020 0.000 2.606 242 A HA 0.080 4.400 4.320 0.000 0.000 0.290 242 A C 0.129 177.701 177.584 -0.021 0.000 1.174 242 A CA -0.408 51.618 52.037 -0.019 0.000 0.958 242 A CB 0.047 19.041 19.000 -0.010 0.000 1.194 242 A HN 0.190 nan 8.150 nan 0.000 0.526 243 E N 0.040 120.215 120.200 -0.043 0.000 2.529 243 E HA 0.270 4.620 4.350 0.000 0.000 0.259 243 E C 1.343 177.948 176.600 0.007 0.000 0.966 243 E CA 1.233 57.618 56.400 -0.026 0.000 0.937 243 E CB 0.083 29.747 29.700 -0.060 0.000 0.923 243 E HN 0.862 nan 8.360 nan 0.000 0.468 244 G N 3.794 112.631 108.800 0.061 0.000 2.234 244 G HA2 -0.282 3.678 3.960 0.000 0.000 0.235 244 G HA3 -0.282 3.678 3.960 0.000 0.000 0.235 244 G C 0.175 175.073 174.900 -0.004 0.000 0.997 244 G CA 0.256 45.375 45.100 0.031 0.000 0.623 244 G HN 0.528 nan 8.290 nan 0.000 0.514 245 K N 1.360 121.779 120.400 0.031 0.000 2.202 245 K HA 0.386 4.706 4.320 0.000 0.000 0.264 245 K C 0.689 177.297 176.600 0.014 0.000 1.010 245 K CA -0.565 55.705 56.287 -0.028 0.000 0.940 245 K CB 0.308 32.784 32.500 -0.041 0.000 0.983 245 K HN 0.269 nan 8.250 nan 0.000 0.475 246 N N 0.511 119.100 118.700 -0.186 0.000 2.340 246 N HA 0.049 4.789 4.740 0.000 0.000 0.236 246 N C -0.734 174.768 175.510 -0.013 0.000 1.296 246 N CA 0.046 52.931 53.050 -0.276 0.000 0.896 246 N CB 0.660 38.611 38.487 -0.893 0.000 1.127 246 N HN 0.076 nan 8.380 nan 0.000 0.442 247 V N 1.768 121.759 119.914 0.128 0.000 2.604 247 V HA 0.481 4.601 4.120 0.000 0.000 0.305 247 V C 0.079 176.281 176.094 0.180 0.000 1.043 247 V CA -0.637 61.717 62.300 0.089 0.000 0.888 247 V CB 1.582 33.450 31.823 0.074 0.000 0.995 247 V HN 0.450 nan 8.190 nan 0.000 0.429 248 I N 4.635 125.286 120.570 0.135 0.000 2.448 248 I HA 0.414 4.584 4.170 0.000 0.000 0.281 248 I C -1.180 175.077 176.117 0.232 0.000 1.027 248 I CA -0.436 61.051 61.300 0.310 0.000 1.111 248 I CB 1.417 39.602 38.000 0.308 0.000 1.236 248 I HN 0.491 nan 8.210 nan 0.000 0.452 249 Y N 5.161 125.598 120.300 0.228 0.000 2.310 249 Y HA 0.526 5.076 4.550 0.000 0.000 0.326 249 Y C 0.088 176.221 175.900 0.387 0.000 1.151 249 Y CA -0.402 57.856 58.100 0.264 0.000 1.195 249 Y CB 1.715 40.298 38.460 0.204 0.000 1.210 249 Y HN 0.158 nan 8.280 nan 0.000 0.483 250 V N 2.621 122.817 119.914 0.469 0.000 2.443 250 V HA 0.238 4.358 4.120 0.000 0.000 0.293 250 V C -0.431 175.659 176.094 -0.007 0.000 1.021 250 V CA -0.994 61.505 62.300 0.332 0.000 0.848 250 V CB 1.663 33.664 31.823 0.296 0.000 0.998 250 V HN 0.749 nan 8.190 nan 0.000 0.424 251 S N 6.265 121.878 115.700 -0.144 0.000 2.416 251 S HA 0.522 4.992 4.470 0.000 0.000 0.287 251 S C -0.314 174.111 174.600 -0.290 0.000 1.139 251 S CA -0.533 57.304 58.200 -0.605 0.000 1.058 251 S CB -0.056 62.954 63.200 -0.317 0.000 0.967 251 S HN 0.586 nan 8.310 nan 0.000 0.495 252 L N 4.259 125.295 121.223 -0.312 0.000 2.302 252 L HA 0.354 4.694 4.340 0.000 0.000 0.285 252 L C 0.481 177.241 176.870 -0.182 0.000 1.090 252 L CA -0.670 54.083 54.840 -0.145 0.000 0.866 252 L CB 0.279 42.298 42.059 -0.068 0.000 1.244 252 L HN 0.610 nan 8.230 nan 0.000 0.435 253 E N 2.239 122.326 120.200 -0.189 0.000 2.585 253 E HA -0.061 4.289 4.350 0.000 0.000 0.252 253 E C 0.791 177.253 176.600 -0.230 0.000 0.981 253 E CA 0.539 56.777 56.400 -0.269 0.000 0.943 253 E CB 0.386 29.893 29.700 -0.322 0.000 0.923 253 E HN 0.543 nan 8.360 nan 0.000 0.486 254 S N 1.312 116.794 115.700 -0.364 0.000 3.445 254 S HA -0.257 4.213 4.470 0.000 0.000 0.319 254 S C 0.031 174.636 174.600 0.008 0.000 1.209 254 S CA 0.717 58.810 58.200 -0.178 0.000 0.934 254 S CB -1.359 61.971 63.200 0.217 0.000 0.999 254 S HN 0.525 nan 8.310 nan 0.000 0.582 255 L N 2.174 123.353 121.223 -0.073 0.000 2.260 255 L HA 0.433 4.773 4.340 0.000 0.000 0.289 255 L C 0.256 177.141 176.870 0.026 0.000 1.057 255 L CA 0.538 55.361 54.840 -0.027 0.000 0.811 255 L CB 0.819 42.836 42.059 -0.070 0.000 1.184 255 L HN 0.235 nan 8.230 nan 0.000 0.429 256 Q N 2.397 122.216 119.800 0.031 0.000 2.226 256 Q HA 0.331 4.671 4.340 0.000 0.000 0.256 256 Q C 0.957 176.934 176.000 -0.039 0.000 0.962 256 Q CA -0.574 55.262 55.803 0.056 0.000 0.887 256 Q CB 1.738 30.598 28.738 0.203 0.000 1.282 256 Q HN 0.711 nan 8.270 nan 0.000 0.449 257 S N 0.769 116.511 115.700 0.070 0.000 2.419 257 S HA -0.146 4.324 4.470 0.000 0.000 0.233 257 S C 1.472 176.131 174.600 0.100 0.000 1.016 257 S CA 1.171 59.426 58.200 0.092 0.000 0.974 257 S CB -0.267 62.985 63.200 0.086 0.000 0.786 257 S HN 0.676 nan 8.310 nan 0.000 0.492 258 F N 1.177 121.188 119.950 0.102 0.000 2.250 258 F HA -0.046 4.481 4.527 -0.000 0.000 0.301 258 F C 1.636 177.546 175.800 0.184 0.000 1.077 258 F CA 0.588 58.663 58.000 0.126 0.000 1.348 258 F CB -0.603 38.435 39.000 0.064 0.000 1.040 258 F HN 0.085 nan 8.300 nan 0.000 0.509 259 I N 1.645 121.837 120.570 -0.629 0.000 2.361 259 I HA -0.155 4.015 4.170 0.000 0.000 0.251 259 I C 1.170 177.308 176.117 0.036 0.000 1.133 259 I CA 0.494 61.596 61.300 -0.329 0.000 1.413 259 I CB -1.045 36.707 38.000 -0.413 0.000 1.073 259 I HN 0.081 nan 8.210 nan 0.000 0.424 260 I N 2.542 123.147 120.570 0.057 0.000 2.587 260 I HA -0.049 4.121 4.170 0.000 0.000 0.284 260 I C 0.934 177.148 176.117 0.162 0.000 1.134 260 I CA 0.786 62.143 61.300 0.094 0.000 1.410 260 I CB -0.426 37.621 38.000 0.078 0.000 1.392 260 I HN 0.285 nan 8.210 nan 0.000 0.545 261 D N 3.812 124.305 120.400 0.155 0.000 2.911 261 D HA -0.288 4.352 4.640 0.000 0.000 0.199 261 D C 0.003 176.410 176.300 0.178 0.000 1.041 261 D CA 0.914 55.014 54.000 0.168 0.000 1.013 261 D CB -1.478 39.436 40.800 0.190 0.000 1.093 261 D HN 0.581 nan 8.370 nan 0.000 0.431 262 Y N 1.333 121.711 120.300 0.129 0.000 2.397 262 Y HA 0.284 4.834 4.550 0.000 0.000 0.335 262 Y C 0.889 176.874 175.900 0.142 0.000 1.213 262 Y CA 0.616 58.814 58.100 0.162 0.000 1.391 262 Y CB 0.593 39.195 38.460 0.237 0.000 1.293 262 Y HN -0.223 nan 8.280 nan 0.000 0.557 263 K N 5.612 125.931 120.400 -0.134 0.000 2.426 263 K HA 0.535 4.855 4.320 0.000 0.000 0.251 263 K C -1.710 174.899 176.600 0.016 0.000 0.941 263 K CA -0.965 55.342 56.287 0.033 0.000 0.808 263 K CB 2.264 34.747 32.500 -0.028 0.000 1.265 263 K HN 0.399 nan 8.250 nan 0.000 0.432 264 I N 2.599 123.237 120.570 0.113 0.000 2.418 264 I HA 0.122 4.292 4.170 0.000 0.000 0.287 264 I C -0.503 175.559 176.117 -0.093 0.000 1.008 264 I CA -0.350 60.955 61.300 0.008 0.000 1.104 264 I CB 1.411 39.409 38.000 -0.002 0.000 1.264 264 I HN 0.727 nan 8.210 nan 0.000 0.438 265 D N 5.063 125.401 120.400 -0.103 0.000 2.751 265 D HA -0.204 4.436 4.640 0.000 0.000 0.233 265 D C 1.284 177.532 176.300 -0.087 0.000 1.149 265 D CA 1.458 55.392 54.000 -0.112 0.000 0.682 265 D CB -1.156 39.549 40.800 -0.158 0.000 1.068 265 D HN 1.133 nan 8.370 nan 0.000 0.429 266 G N -0.805 107.960 108.800 -0.059 0.000 2.189 266 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 266 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 266 G C 0.223 175.117 174.900 -0.009 0.000 0.975 266 G CA 0.826 45.904 45.100 -0.037 0.000 0.644 266 G HN 0.505 nan 8.290 nan 0.000 0.537 267 K N 1.195 121.593 120.400 -0.004 0.000 2.211 267 K HA 0.423 4.743 4.320 0.000 0.000 0.275 267 K C 0.104 176.850 176.600 0.243 0.000 1.024 267 K CA -0.559 55.774 56.287 0.077 0.000 0.887 267 K CB 1.563 34.040 32.500 -0.037 0.000 1.084 267 K HN 0.426 nan 8.250 nan 0.000 0.463 268 E N 1.374 121.718 120.200 0.239 0.000 2.392 268 E HA -0.025 4.325 4.350 0.000 0.000 0.264 268 E C 0.804 177.579 176.600 0.291 0.000 1.024 268 E CA -0.331 56.210 56.400 0.235 0.000 0.903 268 E CB 1.002 30.790 29.700 0.146 0.000 0.963 268 E HN 0.278 nan 8.360 nan 0.000 0.432 269 V N 1.728 121.755 119.914 0.189 0.000 2.379 269 V HA -0.109 4.011 4.120 0.000 0.000 0.243 269 V C 1.321 177.384 176.094 -0.052 0.000 1.035 269 V CA 1.787 64.033 62.300 -0.090 0.000 1.035 269 V CB -0.012 31.875 31.823 0.106 0.000 0.673 269 V HN 0.856 nan 8.190 nan 0.000 0.457 270 T N -2.073 112.484 114.554 0.006 0.000 3.377 270 T HA 0.297 4.647 4.350 0.000 0.000 0.270 270 T C -1.477 173.205 174.700 -0.031 0.000 1.586 270 T CA -1.418 60.651 62.100 -0.052 0.000 1.487 270 T CB 0.908 69.730 68.868 -0.076 0.000 0.994 270 T HN 0.265 nan 8.240 nan 0.000 0.689 271 P HA -0.125 nan 4.420 nan 0.000 0.218 271 P C 1.194 178.477 177.300 -0.028 0.000 1.148 271 P CA 0.591 63.700 63.100 0.014 0.000 0.822 271 P CB 0.026 31.762 31.700 0.059 0.000 0.784 272 F N 0.721 120.541 119.950 -0.217 0.000 2.113 272 F HA -0.087 4.440 4.527 0.000 0.000 0.297 272 F C 2.364 177.944 175.800 -0.365 0.000 1.103 272 F CA 1.272 59.090 58.000 -0.302 0.000 1.248 272 F CB -0.947 37.819 39.000 -0.389 0.000 0.999 272 F HN -0.297 nan 8.300 nan 0.000 0.475 273 L N -0.092 120.951 121.223 -0.300 0.000 2.056 273 L HA -0.254 4.086 4.340 0.000 0.000 0.207 273 L C 2.174 178.836 176.870 -0.346 0.000 1.078 273 L CA 1.122 55.673 54.840 -0.482 0.000 0.749 273 L CB -0.920 40.959 42.059 -0.300 0.000 0.901 273 L HN 0.139 nan 8.230 nan 0.000 0.433 274 N N 0.430 119.020 118.700 -0.183 0.000 2.094 274 N HA -0.238 4.502 4.740 0.000 0.000 0.191 274 N C 1.730 177.188 175.510 -0.087 0.000 1.023 274 N CA 1.324 54.328 53.050 -0.077 0.000 0.857 274 N CB -0.285 38.221 38.487 0.031 0.000 1.013 274 N HN 0.310 nan 8.380 nan 0.000 0.426 275 K N 0.884 121.155 120.400 -0.216 0.000 2.057 275 K HA -0.020 4.300 4.320 0.000 0.000 0.207 275 K C 2.010 178.442 176.600 -0.280 0.000 1.049 275 K CA 0.747 56.895 56.287 -0.233 0.000 0.931 275 K CB -0.106 32.187 32.500 -0.345 0.000 0.714 275 K HN 0.107 nan 8.250 nan 0.000 0.440 276 L N 0.333 121.279 121.223 -0.461 0.000 2.042 276 L HA -0.175 4.165 4.340 0.000 0.000 0.210 276 L C 2.601 179.410 176.870 -0.101 0.000 1.076 276 L CA 1.264 55.909 54.840 -0.326 0.000 0.749 276 L CB -0.647 41.081 42.059 -0.553 0.000 0.893 276 L HN 0.255 nan 8.230 nan 0.000 0.432 277 A N -1.080 121.641 122.820 -0.166 0.000 2.019 277 A HA -0.203 4.117 4.320 0.000 0.000 0.219 277 A C 1.902 179.204 177.584 -0.470 0.000 1.164 277 A CA 1.444 53.208 52.037 -0.456 0.000 0.644 277 A CB -0.575 17.910 19.000 -0.860 0.000 0.805 277 A HN 0.483 nan 8.150 nan 0.000 0.449 278 H N -0.498 118.510 119.070 -0.102 0.000 2.652 278 H HA 0.083 4.639 4.556 0.000 0.000 0.274 278 H C -0.231 175.064 175.328 -0.055 0.000 1.021 278 H CA 0.094 56.105 56.048 -0.062 0.000 1.187 278 H CB 0.046 29.770 29.762 -0.062 0.000 1.505 278 H HN 0.729 nan 8.280 nan 0.000 0.530 279 D N 0.624 121.025 120.400 0.002 0.000 2.414 279 D HA -0.093 4.547 4.640 0.000 0.000 0.251 279 D C 1.045 177.338 176.300 -0.011 0.000 1.252 279 D CA -0.452 53.542 54.000 -0.010 0.000 0.999 279 D CB 0.494 41.271 40.800 -0.038 0.000 1.093 279 D HN 0.068 nan 8.370 nan 0.000 0.515 280 N N -1.553 117.140 118.700 -0.012 0.000 2.322 280 N HA -0.032 4.708 4.740 0.000 0.000 0.194 280 N C 0.401 175.878 175.510 -0.055 0.000 1.126 280 N CA 0.281 53.315 53.050 -0.027 0.000 0.845 280 N CB -0.220 38.258 38.487 -0.016 0.000 0.976 280 N HN 0.784 nan 8.380 nan 0.000 0.475 281 E N -1.833 118.343 120.200 -0.040 0.000 2.505 281 E HA 0.103 4.453 4.350 0.000 0.000 0.212 281 E C -0.538 175.999 176.600 -0.104 0.000 0.825 281 E CA -0.188 56.177 56.400 -0.059 0.000 1.333 281 E CB -0.140 29.605 29.700 0.075 0.000 1.319 281 E HN -0.047 nan 8.360 nan 0.000 0.658 282 T N 1.793 116.352 114.554 0.008 0.000 2.806 282 T HA 0.365 4.715 4.350 0.000 0.000 0.290 282 T C -0.569 174.106 174.700 -0.041 0.000 0.966 282 T CA -0.501 61.654 62.100 0.092 0.000 1.060 282 T CB 0.473 69.485 68.868 0.239 0.000 0.927 282 T HN -0.002 nan 8.240 nan 0.000 0.485 283 F N 3.243 123.171 119.950 -0.036 0.000 2.504 283 F HA 0.314 4.841 4.527 0.000 0.000 0.369 283 F C 0.133 175.792 175.800 -0.234 0.000 1.082 283 F CA -0.410 57.432 58.000 -0.264 0.000 1.216 283 F CB 0.211 39.021 39.000 -0.317 0.000 1.108 283 F HN 0.502 nan 8.300 nan 0.000 0.554 284 Y N 4.622 124.678 120.300 -0.408 0.000 2.425 284 Y HA 0.579 5.129 4.550 -0.000 0.000 0.344 284 Y C -1.747 173.759 175.900 -0.656 0.000 0.969 284 Y CA -2.376 55.438 58.100 -0.477 0.000 1.052 284 Y CB 1.011 39.258 38.460 -0.355 0.000 1.215 284 Y HN 0.412 nan 8.280 nan 0.000 0.451 285 F N 5.714 125.061 119.950 -1.005 0.000 2.403 285 F HA 0.268 4.795 4.527 0.000 0.000 0.355 285 F C 0.539 175.749 175.800 -0.983 0.000 1.119 285 F CA -0.826 56.724 58.000 -0.750 0.000 1.007 285 F CB 1.283 40.012 39.000 -0.452 0.000 1.194 285 F HN 0.590 nan 8.300 nan 0.000 0.443 286 D N -0.061 119.985 120.400 -0.591 0.000 2.349 286 D HA -0.013 4.627 4.640 0.000 0.000 0.214 286 D C -0.013 176.152 176.300 -0.225 0.000 1.063 286 D CA 0.319 54.086 54.000 -0.389 0.000 0.847 286 D CB 0.015 40.752 40.800 -0.106 0.000 0.933 286 D HN 0.267 nan 8.370 nan 0.000 0.513 287 N N 0.404 118.978 118.700 -0.209 0.000 2.598 287 N HA 0.138 4.878 4.740 0.000 0.000 0.309 287 N C -1.433 173.963 175.510 -0.191 0.000 1.645 287 N CA -0.408 52.419 53.050 -0.371 0.000 0.936 287 N CB 0.277 38.383 38.487 -0.635 0.000 1.323 287 N HN 0.142 nan 8.380 nan 0.000 0.497 288 F N 0.928 120.646 119.950 -0.387 0.000 2.458 288 F HA 0.572 5.099 4.527 0.000 0.000 0.336 288 F C -1.119 174.504 175.800 -0.294 0.000 1.114 288 F CA -0.963 56.935 58.000 -0.170 0.000 0.987 288 F CB 0.670 39.575 39.000 -0.159 0.000 1.130 288 F HN -0.146 nan 8.300 nan 0.000 0.458 289 F N 4.289 123.834 119.950 -0.675 0.000 2.495 289 F HA 0.328 4.855 4.527 -0.000 0.000 0.327 289 F C -0.122 175.320 175.800 -0.597 0.000 1.103 289 F CA -0.926 56.821 58.000 -0.421 0.000 0.949 289 F CB 1.218 40.149 39.000 -0.116 0.000 1.142 289 F HN 0.616 nan 8.300 nan 0.000 0.457 290 H N 0.224 119.196 119.070 -0.163 0.000 2.707 290 H HA 0.281 4.837 4.556 0.000 0.000 0.359 290 H C -0.578 174.688 175.328 -0.104 0.000 1.113 290 H CA -0.333 55.654 56.048 -0.102 0.000 1.422 290 H CB 0.712 30.499 29.762 0.042 0.000 1.443 290 H HN 0.678 nan 8.280 nan 0.000 0.591 291 Q N 1.718 121.497 119.800 -0.035 0.000 2.141 291 Q HA 0.126 4.466 4.340 0.000 0.000 0.248 291 Q C -0.250 175.828 176.000 0.129 0.000 0.834 291 Q CA -0.137 55.659 55.803 -0.011 0.000 1.096 291 Q CB 0.856 29.678 28.738 0.141 0.000 1.189 291 Q HN 0.906 nan 8.270 nan 0.000 0.471 292 T N -2.847 111.864 114.554 0.262 0.000 2.868 292 T HA 0.585 4.935 4.350 0.000 0.000 0.292 292 T C 0.754 175.540 174.700 0.144 0.000 1.028 292 T CA -0.007 62.209 62.100 0.193 0.000 1.059 292 T CB 1.766 70.722 68.868 0.147 0.000 0.991 292 T HN 0.210 nan 8.240 nan 0.000 0.531 293 G N -0.209 108.627 108.800 0.059 0.000 3.286 293 G HA2 0.291 4.251 3.960 0.000 0.000 0.166 293 G HA3 0.291 4.251 3.960 0.000 0.000 0.166 293 G C 0.503 175.392 174.900 -0.018 0.000 1.155 293 G CA -0.604 44.522 45.100 0.043 0.000 0.871 293 G HN 0.687 nan 8.290 nan 0.000 0.637 294 Q N -0.073 119.717 119.800 -0.017 0.000 2.436 294 Q HA 0.066 4.406 4.340 0.000 0.000 0.209 294 Q C 2.076 178.038 176.000 -0.062 0.000 0.965 294 Q CA 0.720 56.516 55.803 -0.011 0.000 0.910 294 Q CB 0.133 28.890 28.738 0.032 0.000 0.980 294 Q HN 0.482 nan 8.270 nan 0.000 0.491 295 G N 0.611 109.271 108.800 -0.234 0.000 2.985 295 G HA2 -0.035 3.925 3.960 0.000 0.000 0.209 295 G HA3 -0.035 3.925 3.960 0.000 0.000 0.209 295 G C -0.062 174.357 174.900 -0.801 0.000 1.165 295 G CA -0.382 44.315 45.100 -0.672 0.000 0.776 295 G HN -0.000 nan 8.290 nan 0.000 0.541 299 D N 3.305 123.420 120.400 -0.475 0.000 2.116 299 D HA 0.079 4.719 4.640 0.000 0.000 0.193 299 D C 2.199 178.507 176.300 0.013 0.000 0.998 299 D CA 2.060 55.975 54.000 -0.142 0.000 0.836 299 D CB -0.655 40.069 40.800 -0.128 0.000 0.951 299 D HN 0.660 nan 8.370 nan 0.000 0.449 300 A N 0.875 123.696 122.820 0.002 0.000 1.902 300 A HA -0.209 4.111 4.320 0.000 0.000 0.217 300 A C 2.049 179.654 177.584 0.035 0.000 1.181 300 A CA 1.574 53.654 52.037 0.071 0.000 0.623 300 A CB -0.545 18.584 19.000 0.215 0.000 0.818 300 A HN 0.245 nan 8.150 nan 0.000 0.443 301 E N -1.397 118.826 120.200 0.038 0.000 2.110 301 E HA -0.111 4.239 4.350 0.000 0.000 0.193 301 E C 0.772 177.485 176.600 0.188 0.000 0.988 301 E CA 0.488 56.938 56.400 0.084 0.000 0.804 301 E CB -0.208 29.541 29.700 0.082 0.000 0.745 301 E HN 0.614 nan 8.360 nan 0.000 0.458 306 N N 0.338 118.781 118.700 -0.428 0.000 2.297 306 N HA 0.011 4.751 4.740 0.000 0.000 0.208 306 N C 0.051 175.352 175.510 -0.349 0.000 1.176 306 N CA 0.704 53.468 53.050 -0.477 0.000 0.882 306 N CB 1.309 39.291 38.487 -0.841 0.000 1.134 306 N HN -0.032 nan 8.380 nan 0.000 0.489 307 S N 0.623 116.138 115.700 -0.309 0.000 3.614 307 S HA -0.161 4.309 4.470 0.000 0.000 0.360 307 S C -0.452 174.022 174.600 -0.210 0.000 1.023 307 S CA 0.380 58.442 58.200 -0.229 0.000 1.114 307 S CB -1.550 61.560 63.200 -0.150 0.000 0.907 307 S HN 0.276 nan 8.310 nan 0.000 0.470 308 L N 1.215 122.286 121.223 -0.253 0.000 2.401 308 L HA 0.575 4.915 4.340 0.000 0.000 0.266 308 L C -0.117 176.773 176.870 0.034 0.000 0.991 308 L CA -1.129 53.669 54.840 -0.070 0.000 0.818 308 L CB 1.351 43.425 42.059 0.025 0.000 1.321 308 L HN 0.177 nan 8.230 nan 0.000 0.413 309 Y N 2.796 123.205 120.300 0.181 0.000 2.480 309 Y HA 0.125 4.675 4.550 -0.000 0.000 0.338 309 Y C -1.635 174.411 175.900 0.243 0.000 1.220 309 Y CA -0.960 57.253 58.100 0.187 0.000 1.430 309 Y CB 0.057 38.581 38.460 0.106 0.000 1.311 309 Y HN 0.351 nan 8.280 nan 0.000 0.575 310 P HA 0.090 nan 4.420 nan 0.000 0.286 310 P C -0.662 176.664 177.300 0.043 0.000 1.293 310 P CA -0.346 62.794 63.100 0.066 0.000 0.770 310 P CB 0.942 32.670 31.700 0.047 0.000 1.206 311 L N -0.239 120.954 121.223 -0.050 0.000 2.452 311 L HA 0.167 4.507 4.340 0.000 0.000 0.267 311 L C 2.050 178.925 176.870 0.008 0.000 1.188 311 L CA -0.366 54.461 54.840 -0.022 0.000 0.821 311 L CB 0.117 42.146 42.059 -0.050 0.000 1.102 311 L HN 0.413 nan 8.230 nan 0.000 0.470 312 A N 2.139 124.967 122.820 0.013 0.000 1.972 312 A HA -0.056 4.264 4.320 0.000 0.000 0.219 312 A C 0.805 178.398 177.584 0.015 0.000 1.169 312 A CA 1.164 53.212 52.037 0.017 0.000 0.635 312 A CB -0.047 18.958 19.000 0.008 0.000 0.810 312 A HN 0.755 nan 8.150 nan 0.000 0.446 313 Q N -1.957 117.846 119.800 0.006 0.000 2.397 313 Q HA 0.488 4.828 4.340 0.000 0.000 0.275 313 Q C 0.112 176.114 176.000 0.003 0.000 1.090 313 Q CA 0.048 55.856 55.803 0.008 0.000 0.809 313 Q CB 1.841 30.584 28.738 0.009 0.000 1.362 313 Q HN 0.930 nan 8.270 nan 0.000 0.431 314 G N 1.582 110.390 108.800 0.013 0.000 2.750 314 G HA2 -0.231 3.729 3.960 0.000 0.000 0.228 314 G HA3 -0.231 3.729 3.960 0.000 0.000 0.228 314 G C -0.639 174.259 174.900 -0.004 0.000 1.367 314 G CA -0.090 45.022 45.100 0.020 0.000 0.871 314 G HN 0.674 nan 8.290 nan 0.000 0.560 315 S N -1.369 114.336 115.700 0.010 0.000 2.449 315 S HA 0.521 4.991 4.470 0.000 0.000 0.310 315 S C 1.237 175.798 174.600 -0.065 0.000 1.096 315 S CA 0.468 58.641 58.200 -0.047 0.000 1.095 315 S CB 1.610 64.842 63.200 0.053 0.000 1.007 315 S HN 2.070 nan 8.310 nan 0.000 0.474 316 V N 6.326 126.143 119.914 -0.161 0.000 2.407 316 V HA -0.014 4.106 4.120 0.000 0.000 0.248 316 V C 1.633 177.626 176.094 -0.169 0.000 1.055 316 V CA 1.935 64.072 62.300 -0.272 0.000 1.049 316 V CB -0.944 30.480 31.823 -0.664 0.000 0.662 316 V HN 0.938 nan 8.190 nan 0.000 0.455 317 F N 0.172 119.951 119.950 -0.284 0.000 2.126 317 F HA -0.154 4.373 4.527 0.000 0.000 0.299 317 F C 2.348 178.119 175.800 -0.048 0.000 1.096 317 F CA 2.279 60.197 58.000 -0.138 0.000 1.255 317 F CB -0.723 38.208 39.000 -0.115 0.000 0.997 317 F HN 0.057 nan 8.300 nan 0.000 0.479 318 V N -0.339 119.680 119.914 0.175 0.000 2.453 318 V HA -0.220 3.900 4.120 0.000 0.000 0.247 318 V C 1.796 177.915 176.094 0.041 0.000 1.048 318 V CA 1.881 64.255 62.300 0.124 0.000 1.049 318 V CB -0.466 31.445 31.823 0.145 0.000 0.672 318 V HN 0.343 nan 8.190 nan 0.000 0.457 319 N N -0.608 118.094 118.700 0.003 0.000 2.322 319 N HA 0.053 4.793 4.740 0.000 0.000 0.181 319 N C 1.069 176.556 175.510 -0.037 0.000 1.088 319 N CA 0.353 53.394 53.050 -0.015 0.000 0.885 319 N CB 0.372 38.849 38.487 -0.016 0.000 1.013 319 N HN 0.301 nan 8.380 nan 0.000 0.472 320 K N 0.476 120.832 120.400 -0.074 0.000 2.564 320 K HA 0.366 4.686 4.320 0.000 0.000 0.205 320 K C 0.721 177.278 176.600 -0.073 0.000 1.053 320 K CA -0.205 56.036 56.287 -0.077 0.000 1.072 320 K CB 0.888 33.313 32.500 -0.124 0.000 0.822 320 K HN -0.023 nan 8.250 nan 0.000 0.497 321 A N 0.552 123.328 122.820 -0.073 0.000 2.172 321 A HA -0.097 4.223 4.320 0.000 0.000 0.216 321 A C 1.715 179.282 177.584 -0.029 0.000 1.154 321 A CA 1.018 53.008 52.037 -0.078 0.000 0.701 321 A CB -0.044 18.907 19.000 -0.080 0.000 0.789 321 A HN 0.313 nan 8.150 nan 0.000 0.465 322 Q N -0.290 119.502 119.800 -0.015 0.000 2.319 322 Q HA 0.066 4.406 4.340 0.000 0.000 0.202 322 Q C -0.349 175.651 176.000 0.000 0.000 0.896 322 Q CA -0.546 55.257 55.803 -0.001 0.000 0.942 322 Q CB 0.107 28.846 28.738 0.001 0.000 1.083 322 Q HN 0.543 nan 8.270 nan 0.000 0.510 323 N N 1.225 119.926 118.700 0.001 0.000 2.374 323 N HA -0.019 4.721 4.740 0.000 0.000 0.241 323 N C -0.662 174.855 175.510 0.012 0.000 1.262 323 N CA 0.691 53.746 53.050 0.009 0.000 0.880 323 N CB 0.604 39.111 38.487 0.033 0.000 1.105 323 N HN -0.095 nan 8.380 nan 0.000 0.438 324 T N 2.549 117.099 114.554 -0.006 0.000 2.761 324 T HA 0.356 4.706 4.350 0.000 0.000 0.296 324 T C 0.221 174.928 174.700 0.012 0.000 0.934 324 T CA -0.200 61.901 62.100 0.002 0.000 1.091 324 T CB -0.017 68.830 68.868 -0.035 0.000 0.896 324 T HN 0.143 nan 8.240 nan 0.000 0.515 325 L N 3.223 124.463 121.223 0.029 0.000 2.319 325 L HA 0.501 4.841 4.340 0.000 0.000 0.267 325 L C 0.301 177.151 176.870 -0.033 0.000 1.011 325 L CA -0.913 53.924 54.840 -0.006 0.000 0.818 325 L CB 1.932 43.991 42.059 -0.001 0.000 1.316 325 L HN 0.553 nan 8.230 nan 0.000 0.432 326 Q N 1.074 120.773 119.800 -0.169 0.000 2.831 326 Q HA 0.286 4.626 4.340 0.000 0.000 0.366 326 Q C -0.811 175.020 176.000 -0.282 0.000 0.899 326 Q CA -0.282 55.278 55.803 -0.404 0.000 0.987 326 Q CB 1.479 29.746 28.738 -0.785 0.000 1.382 326 Q HN 0.577 nan 8.270 nan 0.000 0.403 327 S N -0.237 115.383 115.700 -0.133 0.000 2.589 327 S HA 0.057 4.527 4.470 0.000 0.000 0.265 327 S C 1.722 176.190 174.600 -0.220 0.000 1.342 327 S CA -0.562 57.521 58.200 -0.195 0.000 1.005 327 S CB 1.245 64.344 63.200 -0.169 0.000 0.909 327 S HN 0.305 nan 8.310 nan 0.000 0.555 328 V N 3.428 123.164 119.914 -0.296 0.000 2.231 328 V HA -0.157 3.963 4.120 0.000 0.000 0.248 328 V C -0.761 175.022 176.094 -0.518 0.000 1.054 328 V CA 1.752 63.834 62.300 -0.364 0.000 1.015 328 V CB -1.909 29.742 31.823 -0.287 0.000 0.638 328 V HN 0.714 nan 8.190 nan 0.000 0.444 329 P HA -0.171 nan 4.420 nan 0.000 0.217 329 P C 1.499 178.630 177.300 -0.283 0.000 1.148 329 P CA 2.253 64.956 63.100 -0.661 0.000 0.828 329 P CB -0.100 31.300 31.700 -0.501 0.000 0.783 330 A N -0.532 122.199 122.820 -0.148 0.000 1.930 330 A HA -0.060 4.260 4.320 0.000 0.000 0.215 330 A C 2.299 179.914 177.584 0.053 0.000 1.176 330 A CA 0.806 52.847 52.037 0.006 0.000 0.632 330 A CB -1.359 17.752 19.000 0.186 0.000 0.819 330 A HN 0.078 nan 8.150 nan 0.000 0.445 331 I N 0.023 120.653 120.570 0.100 0.000 2.163 331 I HA -0.283 3.887 4.170 0.000 0.000 0.243 331 I C 2.089 178.202 176.117 -0.006 0.000 1.085 331 I CA 1.300 62.660 61.300 0.099 0.000 1.347 331 I CB -0.365 37.557 38.000 -0.130 0.000 1.044 331 I HN 0.258 nan 8.210 nan 0.000 0.408 332 L N 0.350 121.494 121.223 -0.132 0.000 2.549 332 L HA -0.176 4.164 4.340 0.000 0.000 0.230 332 L C 2.306 179.203 176.870 0.045 0.000 1.162 332 L CA 0.859 55.605 54.840 -0.155 0.000 0.834 332 L CB -0.505 41.272 42.059 -0.470 0.000 0.947 332 L HN 0.214 nan 8.230 nan 0.000 0.452 333 K N 0.114 120.529 120.400 0.024 0.000 2.097 333 K HA -0.144 4.176 4.320 0.000 0.000 0.206 333 K C 2.271 178.911 176.600 0.066 0.000 1.049 333 K CA 1.629 57.951 56.287 0.059 0.000 0.933 333 K CB -0.070 32.429 32.500 -0.001 0.000 0.717 333 K HN 0.346 nan 8.250 nan 0.000 0.442 334 S N 0.479 116.205 115.700 0.043 0.000 2.481 334 S HA -0.037 4.434 4.470 0.000 0.000 0.231 334 S C 1.378 176.032 174.600 0.089 0.000 0.996 334 S CA 0.764 58.992 58.200 0.048 0.000 0.942 334 S CB 0.044 63.270 63.200 0.043 0.000 0.768 334 S HN 0.139 nan 8.310 nan 0.000 0.520 335 K N 1.108 121.595 120.400 0.145 0.000 2.410 335 K HA 0.204 4.524 4.320 0.000 0.000 0.200 335 K C -0.319 176.421 176.600 0.233 0.000 1.023 335 K CA -0.099 56.315 56.287 0.212 0.000 1.149 335 K CB 0.001 32.680 32.500 0.300 0.000 0.859 335 K HN 0.295 nan 8.250 nan 0.000 0.514 336 N N 0.065 118.870 118.700 0.175 0.000 2.818 336 N HA -0.199 4.541 4.740 0.000 0.000 0.250 336 N C -0.982 174.587 175.510 0.099 0.000 1.108 336 N CA 0.822 53.934 53.050 0.104 0.000 0.745 336 N CB -1.912 36.593 38.487 0.031 0.000 1.104 336 N HN 0.288 nan 8.380 nan 0.000 0.557 337 Y N 0.997 121.334 120.300 0.063 0.000 2.377 337 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 337 Y C 1.463 177.440 175.900 0.128 0.000 1.108 337 Y CA 0.159 58.322 58.100 0.106 0.000 1.308 337 Y CB 0.856 39.381 38.460 0.109 0.000 1.216 337 Y HN -0.138 nan 8.280 nan 0.000 0.518 338 T N 3.346 118.066 114.554 0.276 0.000 2.856 338 T HA 0.315 4.665 4.350 0.000 0.000 0.292 338 T C -0.316 174.582 174.700 0.331 0.000 0.980 338 T CA -0.816 61.439 62.100 0.258 0.000 1.091 338 T CB 0.458 69.463 68.868 0.228 0.000 0.936 338 T HN 0.643 nan 8.240 nan 0.000 0.503 339 S N 1.228 117.070 115.700 0.235 0.000 2.503 339 S HA 0.876 5.346 4.470 0.000 0.000 0.301 339 S C -0.708 173.958 174.600 0.110 0.000 1.087 339 S CA -1.015 57.331 58.200 0.243 0.000 1.042 339 S CB 1.841 65.127 63.200 0.144 0.000 1.043 339 S HN 0.976 nan 8.310 nan 0.000 0.489 340 A N 1.888 124.767 122.820 0.098 0.000 2.520 340 A HA 0.779 5.099 4.320 0.000 0.000 0.298 340 A C -0.370 177.092 177.584 -0.203 0.000 1.051 340 A CA -0.793 51.176 52.037 -0.114 0.000 0.690 340 A CB 1.484 20.442 19.000 -0.070 0.000 1.281 340 A HN 0.741 nan 8.150 nan 0.000 0.402 341 T N 1.584 115.893 114.554 -0.409 0.000 2.867 341 T HA 0.663 5.013 4.350 0.000 0.000 0.282 341 T C -0.925 173.616 174.700 -0.264 0.000 1.000 341 T CA 0.205 62.104 62.100 -0.334 0.000 1.042 341 T CB 0.295 68.790 68.868 -0.623 0.000 0.973 341 T HN 0.332 nan 8.240 nan 0.000 0.465 342 F N 1.874 121.831 119.950 0.012 0.000 2.495 342 F HA 0.602 5.129 4.527 -0.000 0.000 0.327 342 F C 0.303 176.400 175.800 0.496 0.000 1.103 342 F CA -0.721 57.428 58.000 0.248 0.000 0.949 342 F CB 1.540 40.395 39.000 -0.241 0.000 1.142 342 F HN 0.592 nan 8.300 nan 0.000 0.457 343 H N 0.423 119.844 119.070 0.585 0.000 3.140 343 H HA 0.384 4.940 4.556 0.000 0.000 0.336 343 H C -0.180 175.139 175.328 -0.015 0.000 1.142 343 H CA -0.967 55.160 56.048 0.132 0.000 1.308 343 H CB 1.624 31.558 29.762 0.287 0.000 1.970 343 H HN 0.650 nan 8.280 nan 0.000 0.521 344 G N 3.151 111.391 108.800 -0.934 0.000 3.530 344 G HA2 0.188 4.148 3.960 0.000 0.000 0.269 344 G HA3 0.188 4.148 3.960 0.000 0.000 0.269 344 G C -0.256 174.322 174.900 -0.536 0.000 1.314 344 G CA -0.094 44.580 45.100 -0.711 0.000 1.441 344 G HN 0.599 nan 8.290 nan 0.000 0.595 345 N N -0.910 117.520 118.700 -0.451 0.000 2.825 345 N HA 0.329 5.069 4.740 0.000 0.000 0.253 345 N C -0.452 175.061 175.510 0.006 0.000 1.426 345 N CA -0.519 52.395 53.050 -0.228 0.000 0.851 345 N CB 1.441 39.743 38.487 -0.307 0.000 1.470 345 N HN -0.096 nan 8.380 nan 0.000 0.517 346 T N 0.146 114.729 114.554 0.048 0.000 2.932 346 T HA 0.010 4.360 4.350 0.000 0.000 0.312 346 T C 1.434 176.203 174.700 0.115 0.000 1.071 346 T CA 0.441 62.579 62.100 0.064 0.000 1.128 346 T CB 0.216 69.128 68.868 0.073 0.000 0.984 346 T HN 0.529 nan 8.240 nan 0.000 0.549 347 Q N 2.559 122.322 119.800 -0.063 0.000 2.364 347 Q HA -0.094 4.246 4.340 0.000 0.000 0.209 347 Q C 1.719 177.841 176.000 0.202 0.000 0.977 347 Q CA 1.752 57.488 55.803 -0.112 0.000 0.885 347 Q CB -0.628 27.847 28.738 -0.438 0.000 0.941 347 Q HN 0.848 nan 8.270 nan 0.000 0.464 348 T N -2.369 112.285 114.554 0.167 0.000 3.055 348 T HA 0.003 4.353 4.350 0.000 0.000 0.265 348 T C 0.361 175.169 174.700 0.181 0.000 1.111 348 T CA -0.394 61.801 62.100 0.160 0.000 1.118 348 T CB -0.350 68.575 68.868 0.095 0.000 0.909 348 T HN 0.269 nan 8.240 nan 0.000 0.501 349 F N 1.517 121.536 119.950 0.116 0.000 2.572 349 F HA 0.293 4.820 4.527 -0.000 0.000 0.370 349 F C 0.343 176.253 175.800 0.184 0.000 1.103 349 F CA -0.557 57.488 58.000 0.075 0.000 1.286 349 F CB -0.029 39.025 39.000 0.090 0.000 1.105 349 F HN 0.371 nan 8.300 nan 0.000 0.583 350 W N 4.978 126.155 121.300 -0.206 0.000 5.400 350 W HA -0.405 4.255 4.660 0.000 0.000 0.357 350 W C 1.160 177.730 176.519 0.085 0.000 1.291 350 W CA 0.582 57.879 57.345 -0.079 0.000 0.911 350 W CB -1.473 27.962 29.460 -0.043 0.000 2.382 350 W HN 0.788 nan 8.180 nan 0.000 1.557 351 N N -0.785 118.069 118.700 0.256 0.000 2.693 351 N HA -0.274 4.466 4.740 0.000 0.000 0.249 351 N C 1.234 176.881 175.510 0.229 0.000 1.119 351 N CA 1.907 55.088 53.050 0.217 0.000 0.717 351 N CB -0.738 37.860 38.487 0.185 0.000 1.071 351 N HN 0.526 nan 8.380 nan 0.000 0.555 352 R N -0.130 120.522 120.500 0.253 0.000 2.091 352 R HA -0.165 4.175 4.340 0.000 0.000 0.238 352 R C 1.792 178.023 176.300 -0.114 0.000 1.136 352 R CA 1.812 57.866 56.100 -0.077 0.000 0.959 352 R CB -0.425 29.750 30.300 -0.209 0.000 0.856 352 R HN 0.637 nan 8.270 nan 0.000 0.437 353 N N 1.128 119.984 118.700 0.260 0.000 2.289 353 N HA -0.173 4.567 4.740 0.000 0.000 0.184 353 N C 0.712 176.426 175.510 0.340 0.000 1.016 353 N CA 0.990 54.306 53.050 0.443 0.000 0.872 353 N CB -0.185 38.573 38.487 0.452 0.000 0.973 353 N HN 0.352 nan 8.380 nan 0.000 0.433 357 K N 1.011 121.561 120.400 0.251 0.000 2.097 357 K HA 0.070 4.390 4.320 0.000 0.000 0.205 357 K C 2.054 178.718 176.600 0.106 0.000 1.050 357 K CA 1.223 57.605 56.287 0.158 0.000 0.938 357 K CB -0.045 32.572 32.500 0.195 0.000 0.718 357 K HN 0.196 nan 8.250 nan 0.000 0.442 358 A N 1.598 124.465 122.820 0.078 0.000 2.019 358 A HA -0.170 4.150 4.320 0.000 0.000 0.219 358 A C 1.597 179.202 177.584 0.036 0.000 1.164 358 A CA 1.351 53.424 52.037 0.060 0.000 0.644 358 A CB -0.238 18.775 19.000 0.021 0.000 0.805 358 A HN 0.287 nan 8.150 nan 0.000 0.449 359 E N -1.484 118.711 120.200 -0.008 0.000 2.489 359 E HA 0.241 4.591 4.350 0.000 0.000 0.193 359 E C 1.057 177.590 176.600 -0.112 0.000 1.057 359 E CA 0.226 56.595 56.400 -0.051 0.000 0.866 359 E CB -0.086 29.580 29.700 -0.056 0.000 0.916 359 E HN 0.716 nan 8.360 nan 0.000 0.500 360 G N 1.859 110.543 108.800 -0.194 0.000 2.160 360 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 360 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 360 G C 0.178 174.725 174.900 -0.590 0.000 1.008 360 G CA -0.213 44.644 45.100 -0.406 0.000 0.724 360 G HN 0.137 nan 8.290 nan 0.000 0.514 361 I N 1.563 121.843 120.570 -0.483 0.000 2.517 361 I HA 0.132 4.302 4.170 0.000 0.000 0.285 361 I C 1.236 177.162 176.117 -0.319 0.000 1.106 361 I CA -0.586 60.509 61.300 -0.340 0.000 1.402 361 I CB 0.608 38.375 38.000 -0.388 0.000 1.399 361 I HN 0.098 nan 8.210 nan 0.000 0.535 362 D N 5.645 125.980 120.400 -0.108 0.000 2.149 362 D HA -0.048 4.592 4.640 0.000 0.000 0.201 362 D C 0.394 176.833 176.300 0.230 0.000 0.972 362 D CA 1.363 55.447 54.000 0.139 0.000 0.835 362 D CB 0.525 41.431 40.800 0.176 0.000 0.966 362 D HN 0.515 nan 8.370 nan 0.000 0.476 363 K N -0.258 120.164 120.400 0.038 0.000 2.464 363 K HA 0.301 4.621 4.320 0.000 0.000 0.253 363 K C -1.330 175.030 176.600 -0.399 0.000 0.933 363 K CA -0.705 55.495 56.287 -0.145 0.000 0.801 363 K CB 2.572 34.848 32.500 -0.373 0.000 1.271 363 K HN -0.216 nan 8.250 nan 0.000 0.430 364 F N 3.654 123.164 119.950 -0.734 0.000 2.430 364 F HA 0.406 4.933 4.527 0.000 0.000 0.362 364 F C -1.358 174.075 175.800 -0.611 0.000 1.103 364 F CA -1.864 55.711 58.000 -0.709 0.000 1.045 364 F CB 0.258 38.680 39.000 -0.964 0.000 1.276 364 F HN 0.422 nan 8.300 nan 0.000 0.444 365 F N 5.384 125.274 119.950 -0.100 0.000 2.619 365 F HA 0.171 4.698 4.527 -0.000 0.000 0.350 365 F C 0.863 176.772 175.800 0.182 0.000 1.259 365 F CA -0.621 57.199 58.000 -0.299 0.000 1.204 365 F CB -0.441 38.190 39.000 -0.615 0.000 1.556 365 F HN 0.393 nan 8.300 nan 0.000 0.650 366 D N -0.478 120.036 120.400 0.190 0.000 2.469 366 D HA 0.051 4.691 4.640 0.000 0.000 0.278 366 D C 1.514 178.075 176.300 0.435 0.000 1.231 366 D CA -0.091 53.990 54.000 0.134 0.000 1.075 366 D CB -0.080 40.463 40.800 -0.428 0.000 1.121 366 D HN 0.225 nan 8.370 nan 0.000 0.571 367 S N -1.271 114.578 115.700 0.248 0.000 2.465 367 S HA -0.149 4.321 4.470 0.000 0.000 0.241 367 S C 1.971 176.723 174.600 0.254 0.000 1.000 367 S CA 0.940 59.304 58.200 0.274 0.000 0.964 367 S CB -0.989 62.255 63.200 0.073 0.000 0.763 367 S HN 0.668 nan 8.310 nan 0.000 0.512 368 A N 0.215 123.127 122.820 0.152 0.000 2.070 368 A HA 0.074 4.394 4.320 0.000 0.000 0.220 368 A C 1.590 179.116 177.584 -0.096 0.000 1.159 368 A CA 0.955 52.980 52.037 -0.019 0.000 0.656 368 A CB -0.803 18.108 19.000 -0.149 0.000 0.800 368 A HN 0.704 nan 8.150 nan 0.000 0.453 369 Y N -2.485 117.851 120.300 0.060 0.000 2.457 369 Y HA 0.248 4.798 4.550 0.000 0.000 0.263 369 Y C -0.229 175.454 175.900 -0.361 0.000 1.164 369 Y CA -0.228 57.801 58.100 -0.118 0.000 1.274 369 Y CB 0.035 38.425 38.460 -0.117 0.000 1.097 369 Y HN 0.312 nan 8.280 nan 0.000 0.523 370 Y N -0.384 120.042 120.300 0.210 0.000 2.446 370 Y HA 0.300 4.850 4.550 -0.000 0.000 0.338 370 Y C 0.391 176.340 175.900 0.082 0.000 1.055 370 Y CA -1.869 56.320 58.100 0.149 0.000 1.101 370 Y CB 0.747 39.307 38.460 0.168 0.000 1.221 370 Y HN -0.148 nan 8.280 nan 0.000 0.460 374 E N 0.356 120.557 120.200 0.002 0.000 2.351 374 E HA -0.412 3.938 4.350 0.000 0.000 0.249 374 E C 0.779 177.377 176.600 -0.003 0.000 1.062 374 E CA 2.743 59.142 56.400 -0.003 0.000 1.066 374 E CB -0.419 29.281 29.700 0.000 0.000 0.955 374 E HN 0.850 nan 8.360 nan 0.000 0.504 375 E N 0.153 120.357 120.200 0.006 0.000 2.478 375 E HA -0.011 4.339 4.350 0.000 0.000 0.194 375 E C 0.908 177.517 176.600 0.015 0.000 1.045 375 E CA 0.539 56.944 56.400 0.009 0.000 0.868 375 E CB 0.083 29.793 29.700 0.017 0.000 0.885 375 E HN 0.202 nan 8.360 nan 0.000 0.505 376 N N 0.494 119.205 118.700 0.020 0.000 2.325 376 N HA 0.037 4.777 4.740 0.000 0.000 0.182 376 N C -0.508 175.003 175.510 0.003 0.000 1.088 376 N CA 0.478 53.547 53.050 0.030 0.000 0.879 376 N CB 0.965 39.484 38.487 0.054 0.000 0.983 376 N HN -0.025 nan 8.380 nan 0.000 0.471 377 T N -0.016 114.528 114.554 -0.017 0.000 2.797 377 T HA 0.315 4.665 4.350 0.000 0.000 0.279 377 T C 0.640 175.307 174.700 -0.055 0.000 0.991 377 T CA -0.595 61.481 62.100 -0.041 0.000 0.979 377 T CB 2.843 71.687 68.868 -0.039 0.000 0.943 377 T HN -0.088 nan 8.240 nan 0.000 0.444 378 K N 1.730 122.089 120.400 -0.068 0.000 3.233 378 K HA 0.305 4.625 4.320 0.000 0.000 0.241 378 K C 0.925 177.471 176.600 -0.090 0.000 1.172 378 K CA -0.256 55.988 56.287 -0.072 0.000 1.272 378 K CB 0.338 32.797 32.500 -0.069 0.000 1.914 378 K HN 0.331 nan 8.250 nan 0.000 0.454 379 N N -0.703 117.943 118.700 -0.090 0.000 2.724 379 N HA 0.029 4.769 4.740 0.000 0.000 0.226 379 N C 1.700 177.022 175.510 -0.314 0.000 1.030 379 N CA 0.735 53.669 53.050 -0.193 0.000 1.038 379 N CB -0.099 38.280 38.487 -0.180 0.000 1.475 379 N HN 0.143 nan 8.380 nan 0.000 0.472 380 Y N 0.989 121.152 120.300 -0.228 0.000 2.546 380 Y HA 0.350 4.900 4.550 0.000 0.000 0.287 380 Y C 1.474 177.193 175.900 -0.303 0.000 1.158 380 Y CA 0.395 58.298 58.100 -0.328 0.000 1.307 380 Y CB 0.174 38.341 38.460 -0.487 0.000 1.036 380 Y HN 0.132 nan 8.280 nan 0.000 0.532 384 D N 1.640 122.156 120.400 0.194 0.000 2.116 384 D HA -0.169 4.471 4.640 0.000 0.000 0.193 384 D C 1.188 177.617 176.300 0.216 0.000 0.998 384 D CA 1.625 55.721 54.000 0.161 0.000 0.836 384 D CB 0.262 41.182 40.800 0.201 0.000 0.951 384 D HN 0.384 nan 8.370 nan 0.000 0.449 385 K N 0.181 120.709 120.400 0.213 0.000 2.001 385 K HA -0.134 4.186 4.320 0.000 0.000 0.214 385 K C -0.650 176.038 176.600 0.146 0.000 1.050 385 K CA 1.544 57.908 56.287 0.128 0.000 0.934 385 K CB -0.963 31.572 32.500 0.057 0.000 0.718 385 K HN 0.258 nan 8.250 nan 0.000 0.443 386 P HA -0.155 nan 4.420 nan 0.000 0.222 386 P C 1.315 178.698 177.300 0.138 0.000 1.153 386 P CA 1.022 64.201 63.100 0.131 0.000 0.798 386 P CB -0.063 31.713 31.700 0.126 0.000 0.796 387 F N 0.649 120.556 119.950 -0.073 0.000 2.102 387 F HA -0.172 4.355 4.527 0.000 0.000 0.298 387 F C 1.899 177.634 175.800 -0.107 0.000 1.105 387 F CA 1.481 59.337 58.000 -0.240 0.000 1.239 387 F CB -1.116 37.583 39.000 -0.501 0.000 0.991 387 F HN -0.304 nan 8.300 nan 0.000 0.474 388 F N 0.866 120.617 119.950 -0.331 0.000 2.186 388 F HA -0.108 4.419 4.527 0.000 0.000 0.299 388 F C 2.416 178.092 175.800 -0.208 0.000 1.090 388 F CA 1.209 58.937 58.000 -0.455 0.000 1.307 388 F CB -0.929 37.856 39.000 -0.358 0.000 1.019 388 F HN -0.117 nan 8.300 nan 0.000 0.489 389 K N 0.785 121.239 120.400 0.090 0.000 2.002 389 K HA -0.178 4.142 4.320 0.000 0.000 0.209 389 K C 2.016 178.646 176.600 0.050 0.000 1.048 389 K CA 1.583 57.909 56.287 0.065 0.000 0.930 389 K CB -0.606 31.933 32.500 0.065 0.000 0.714 389 K HN 0.310 nan 8.250 nan 0.000 0.438 390 E N 0.545 120.798 120.200 0.088 0.000 2.204 390 E HA -0.059 4.291 4.350 0.000 0.000 0.195 390 E C 0.593 177.213 176.600 0.033 0.000 0.990 390 E CA 0.323 56.784 56.400 0.102 0.000 0.821 390 E CB 0.115 29.968 29.700 0.255 0.000 0.750 390 E HN 0.139 nan 8.360 nan 0.000 0.477 394 L N 0.171 121.293 121.223 -0.168 0.000 2.056 394 L HA -0.051 4.289 4.340 0.000 0.000 0.207 394 L C 2.369 179.114 176.870 -0.207 0.000 1.078 394 L CA 1.171 55.817 54.840 -0.323 0.000 0.749 394 L CB -0.497 41.178 42.059 -0.641 0.000 0.901 394 L HN 0.007 nan 8.230 nan 0.000 0.433 395 L N 0.078 121.207 121.223 -0.156 0.000 2.093 395 L HA -0.161 4.179 4.340 0.000 0.000 0.208 395 L C 2.231 179.011 176.870 -0.149 0.000 1.085 395 L CA 1.708 56.453 54.840 -0.160 0.000 0.755 395 L CB -0.358 41.582 42.059 -0.199 0.000 0.904 395 L HN 0.186 nan 8.230 nan 0.000 0.435 396 E N -1.169 118.991 120.200 -0.067 0.000 2.418 396 E HA -0.103 4.247 4.350 0.000 0.000 0.197 396 E C 1.956 178.571 176.600 0.025 0.000 1.026 396 E CA 0.806 57.206 56.400 -0.000 0.000 0.862 396 E CB -0.063 29.638 29.700 0.001 0.000 0.799 396 E HN 0.638 nan 8.360 nan 0.000 0.518 397 S N 0.049 115.755 115.700 0.010 0.000 2.593 397 S HA 0.042 4.512 4.470 0.000 0.000 0.217 397 S C 0.589 175.240 174.600 0.086 0.000 0.966 397 S CA -0.313 57.916 58.200 0.049 0.000 0.914 397 S CB 0.076 63.304 63.200 0.048 0.000 0.776 397 S HN -0.031 nan 8.310 nan 0.000 0.523 398 L N 3.992 125.261 121.223 0.076 0.000 2.360 398 L HA 0.442 4.782 4.340 0.000 0.000 0.276 398 L C -2.062 174.932 176.870 0.208 0.000 1.121 398 L CA -1.993 52.926 54.840 0.132 0.000 0.845 398 L CB 0.147 42.221 42.059 0.025 0.000 1.143 398 L HN 0.137 nan 8.230 nan 0.000 0.452 399 P HA 0.053 nan 4.420 nan 0.000 0.268 399 P C -0.943 176.475 177.300 0.198 0.000 1.204 399 P CA -0.283 62.910 63.100 0.156 0.000 0.768 399 P CB 0.571 32.339 31.700 0.113 0.000 0.842 400 Q N 2.890 122.766 119.800 0.127 0.000 2.230 400 Q HA 0.412 4.752 4.340 0.000 0.000 0.253 400 Q C -1.874 174.061 176.000 -0.108 0.000 0.919 400 Q CA -1.739 54.081 55.803 0.028 0.000 0.908 400 Q CB 0.833 29.566 28.738 -0.008 0.000 1.245 400 Q HN 0.434 nan 8.270 nan 0.000 0.437 401 P HA 0.224 nan 4.420 nan 0.000 0.277 401 P C -1.239 175.871 177.300 -0.318 0.000 1.240 401 P CA -0.225 62.551 63.100 -0.540 0.000 0.798 401 P CB 0.415 31.442 31.700 -1.122 0.000 0.979 402 F N -0.105 119.834 119.950 -0.018 0.000 2.577 402 F HA 0.658 5.185 4.527 0.000 0.000 0.318 402 F C -1.530 174.550 175.800 0.465 0.000 1.065 402 F CA -1.919 56.220 58.000 0.231 0.000 0.929 402 F CB 1.172 40.300 39.000 0.214 0.000 1.237 402 F HN 0.262 nan 8.300 nan 0.000 0.468 403 Y N 2.106 122.805 120.300 0.665 0.000 2.326 403 Y HA 0.663 5.213 4.550 0.000 0.000 0.331 403 Y C -0.939 175.230 175.900 0.449 0.000 0.962 403 Y CA -0.557 57.855 58.100 0.519 0.000 1.167 403 Y CB 1.496 40.153 38.460 0.328 0.000 1.148 403 Y HN 0.979 nan 8.280 nan 0.000 0.463 404 T N 2.421 117.156 114.554 0.302 0.000 2.909 404 T HA 0.657 5.007 4.350 0.000 0.000 0.299 404 T C -1.353 173.515 174.700 0.279 0.000 1.073 404 T CA -1.222 61.085 62.100 0.345 0.000 0.999 404 T CB 2.084 71.259 68.868 0.511 0.000 1.098 404 T HN 0.567 nan 8.240 nan 0.000 0.477 405 K N 1.164 121.699 120.400 0.225 0.000 2.426 405 K HA 0.575 4.895 4.320 0.000 0.000 0.254 405 K C -1.568 175.182 176.600 0.249 0.000 0.936 405 K CA -0.515 55.923 56.287 0.252 0.000 0.801 405 K CB 1.708 34.245 32.500 0.061 0.000 1.139 405 K HN 0.541 nan 8.250 nan 0.000 0.424 406 F N 4.000 124.174 119.950 0.374 0.000 2.361 406 F HA 0.370 4.897 4.527 -0.000 0.000 0.364 406 F C 0.005 175.966 175.800 0.269 0.000 1.117 406 F CA -1.003 57.237 58.000 0.401 0.000 1.071 406 F CB 0.862 40.052 39.000 0.317 0.000 1.188 406 F HN 0.184 nan 8.300 nan 0.000 0.464 407 I N 3.635 124.404 120.570 0.332 0.000 2.306 407 I HA 0.150 4.320 4.170 0.000 0.000 0.288 407 I C 0.594 176.715 176.117 0.007 0.000 1.036 407 I CA -0.477 60.909 61.300 0.143 0.000 1.221 407 I CB 0.442 38.442 38.000 0.000 0.000 1.385 407 I HN 0.511 nan 8.210 nan 0.000 0.472 408 T N 3.441 117.962 114.554 -0.055 0.000 2.813 408 T HA 0.509 4.859 4.350 0.000 0.000 0.297 408 T C 0.876 175.480 174.700 -0.160 0.000 1.036 408 T CA -0.288 61.698 62.100 -0.190 0.000 1.044 408 T CB 2.044 70.885 68.868 -0.045 0.000 0.993 408 T HN 0.515 nan 8.240 nan 0.000 0.535 409 L N 0.008 121.122 121.223 -0.181 0.000 2.953 409 L HA 0.156 4.496 4.340 0.000 0.000 0.258 409 L C 2.705 179.595 176.870 0.034 0.000 1.100 409 L CA -0.038 54.764 54.840 -0.062 0.000 0.971 409 L CB -0.005 41.964 42.059 -0.149 0.000 1.474 409 L HN 0.697 nan 8.230 nan 0.000 0.540 410 S N 0.352 116.059 115.700 0.011 0.000 2.402 410 S HA -0.111 4.359 4.470 0.000 0.000 0.229 410 S C 1.157 175.808 174.600 0.085 0.000 1.021 410 S CA 1.077 59.312 58.200 0.059 0.000 0.974 410 S CB -0.239 63.041 63.200 0.133 0.000 0.800 410 S HN 0.277 nan 8.310 nan 0.000 0.484 411 N N 1.417 120.149 118.700 0.054 0.000 3.091 411 N HA 0.075 4.815 4.740 0.000 0.000 0.301 411 N C -0.705 174.952 175.510 0.245 0.000 1.325 411 N CA 0.083 53.213 53.050 0.133 0.000 1.143 411 N CB -0.385 38.097 38.487 -0.007 0.000 1.450 411 N HN 0.385 nan 8.380 nan 0.000 0.542 412 H N -0.088 119.071 119.070 0.150 0.000 2.473 412 H HA 0.206 4.762 4.556 0.000 0.000 0.327 412 H C -0.364 174.725 175.328 -0.398 0.000 1.105 412 H CA -0.879 55.160 56.048 -0.017 0.000 1.280 412 H CB 0.777 30.499 29.762 -0.066 0.000 1.450 412 H HN 0.180 nan 8.280 nan 0.000 0.492 413 F N 5.668 125.177 119.950 -0.734 0.000 2.642 413 F HA -0.009 4.518 4.527 -0.000 0.000 0.371 413 F C -1.144 174.416 175.800 -0.401 0.000 1.120 413 F CA -1.181 56.185 58.000 -1.058 0.000 1.331 413 F CB 0.869 39.605 39.000 -0.440 0.000 1.044 413 F HN 0.535 nan 8.300 nan 0.000 0.594 414 P HA 0.055 nan 4.420 nan 0.000 0.255 414 P C -0.136 176.817 177.300 -0.578 0.000 1.301 414 P CA 0.327 62.631 63.100 -1.327 0.000 0.817 414 P CB -0.321 30.876 31.700 -0.838 0.000 1.259 415 F N -2.542 117.337 119.950 -0.119 0.000 2.746 415 F HA -0.172 4.355 4.527 0.000 0.000 0.315 415 F C 1.311 177.087 175.800 -0.040 0.000 0.666 415 F CA 0.436 58.415 58.000 -0.035 0.000 1.381 415 F CB -2.561 36.449 39.000 0.015 0.000 1.739 415 F HN 0.111 nan 8.300 nan 0.000 0.322 419 E N 0.549 120.751 120.200 0.004 0.000 2.360 419 E HA 0.462 4.812 4.350 0.000 0.000 0.269 419 E C 0.112 176.721 176.600 0.015 0.000 1.022 419 E CA -0.034 56.378 56.400 0.019 0.000 0.887 419 E CB 1.106 30.819 29.700 0.021 0.000 0.990 419 E HN 0.568 nan 8.360 nan 0.000 0.426 420 G N 3.487 112.302 108.800 0.026 0.000 3.986 420 G HA2 0.084 4.044 3.960 0.000 0.000 0.343 420 G HA3 0.084 4.044 3.960 0.000 0.000 0.343 420 G C 0.123 175.060 174.900 0.063 0.000 1.413 420 G CA -0.396 44.731 45.100 0.045 0.000 1.143 420 G HN 0.372 nan 8.290 nan 0.000 0.488 421 D N 0.211 120.644 120.400 0.054 0.000 2.333 421 D HA 0.112 4.752 4.640 0.000 0.000 0.208 421 D C 0.938 177.367 176.300 0.215 0.000 0.984 421 D CA 1.004 55.060 54.000 0.093 0.000 0.873 421 D CB 0.805 41.575 40.800 -0.050 0.000 0.935 421 D HN 0.327 nan 8.370 nan 0.000 0.521 422 T N -0.763 113.903 114.554 0.187 0.000 2.843 422 T HA 0.157 4.507 4.350 0.000 0.000 0.302 422 T C -0.810 174.018 174.700 0.214 0.000 1.232 422 T CA -0.729 61.531 62.100 0.267 0.000 1.009 422 T CB 1.743 70.844 68.868 0.388 0.000 1.254 422 T HN -0.100 nan 8.240 nan 0.000 0.504 423 D N 0.487 121.032 120.400 0.243 0.000 2.398 423 D HA 0.092 4.732 4.640 0.000 0.000 0.210 423 D C 0.388 176.763 176.300 0.125 0.000 1.094 423 D CA -0.235 53.858 54.000 0.155 0.000 0.839 423 D CB -0.057 40.817 40.800 0.123 0.000 0.963 423 D HN 0.272 nan 8.370 nan 0.000 0.506 424 F N 3.493 123.434 119.950 -0.015 0.000 2.518 424 F HA 0.241 4.768 4.527 -0.000 0.000 0.359 424 F C -1.718 174.051 175.800 -0.052 0.000 1.118 424 F CA -1.836 56.073 58.000 -0.152 0.000 1.287 424 F CB 0.528 39.343 39.000 -0.308 0.000 1.132 424 F HN -0.190 nan 8.300 nan 0.000 0.587 425 P HA 0.197 nan 4.420 nan 0.000 0.272 425 P C -1.451 175.848 177.300 -0.002 0.000 1.230 425 P CA -0.419 62.538 63.100 -0.238 0.000 0.788 425 P CB 0.735 32.211 31.700 -0.373 0.000 0.949 426 A N 1.984 124.840 122.820 0.061 0.000 2.316 426 A HA 0.598 4.918 4.320 0.000 0.000 0.284 426 A C 0.897 178.546 177.584 0.108 0.000 1.115 426 A CA -0.122 52.026 52.037 0.185 0.000 0.812 426 A CB -0.099 18.995 19.000 0.158 0.000 1.064 426 A HN 0.620 nan 8.150 nan 0.000 0.489 427 G N -0.358 108.589 108.800 0.245 0.000 2.684 427 G HA2 0.396 4.356 3.960 0.000 0.000 0.255 427 G HA3 0.396 4.356 3.960 0.000 0.000 0.255 427 G C -0.647 174.104 174.900 -0.249 0.000 1.219 427 G CA 0.027 45.108 45.100 -0.032 0.000 0.901 427 G HN 0.650 nan 8.290 nan 0.000 0.548 428 D N -0.366 119.551 120.400 -0.804 0.000 2.441 428 D HA 0.364 5.004 4.640 0.000 0.000 0.287 428 D C -0.305 175.585 176.300 -0.682 0.000 1.198 428 D CA -0.539 53.150 54.000 -0.519 0.000 0.894 428 D CB 0.023 40.614 40.800 -0.348 0.000 1.070 428 D HN 0.129 nan 8.370 nan 0.000 0.499 429 F N -0.069 119.954 119.950 0.123 0.000 2.688 429 F HA 0.340 4.867 4.527 0.000 0.000 0.310 429 F C 1.828 177.692 175.800 0.106 0.000 1.098 429 F CA -0.282 57.792 58.000 0.123 0.000 1.228 429 F CB 0.838 39.939 39.000 0.169 0.000 1.042 429 F HN 0.354 nan 8.300 nan 0.000 0.557 430 G N 1.066 109.979 108.800 0.188 0.000 2.149 430 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 430 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 430 G C -0.554 174.445 174.900 0.165 0.000 1.018 430 G CA 0.259 45.447 45.100 0.147 0.000 0.728 430 G HN 0.399 nan 8.290 nan 0.000 0.508 431 D N -0.835 119.683 120.400 0.196 0.000 2.614 431 D HA 0.371 5.011 4.640 0.000 0.000 0.203 431 D C 1.208 177.618 176.300 0.184 0.000 1.312 431 D CA 0.381 54.498 54.000 0.195 0.000 0.889 431 D CB 0.730 41.669 40.800 0.232 0.000 1.615 431 D HN 0.352 nan 8.370 nan 0.000 0.567 432 S N 1.833 117.617 115.700 0.141 0.000 2.436 432 S HA -0.059 4.411 4.470 0.000 0.000 0.228 432 S C 1.905 176.564 174.600 0.098 0.000 1.014 432 S CA 1.037 59.308 58.200 0.118 0.000 0.950 432 S CB -0.077 63.172 63.200 0.083 0.000 0.784 432 S HN 0.272 nan 8.310 nan 0.000 0.504 433 V N 1.765 121.712 119.914 0.054 0.000 2.295 433 V HA -0.141 3.979 4.120 0.000 0.000 0.246 433 V C 2.680 178.808 176.094 0.057 0.000 1.049 433 V CA 1.859 64.151 62.300 -0.013 0.000 1.024 433 V CB -0.744 30.961 31.823 -0.196 0.000 0.648 433 V HN 0.480 nan 8.190 nan 0.000 0.447 434 V N 0.039 119.954 119.914 0.001 0.000 2.358 434 V HA -0.216 3.904 4.120 0.000 0.000 0.246 434 V C 2.268 178.488 176.094 0.209 0.000 1.047 434 V CA 2.021 64.317 62.300 -0.006 0.000 1.035 434 V CB -0.735 31.117 31.823 0.050 0.000 0.658 434 V HN 0.543 nan 8.190 nan 0.000 0.452 435 D N 0.622 121.234 120.400 0.354 0.000 2.133 435 D HA -0.157 4.483 4.640 0.000 0.000 0.195 435 D C 1.894 178.437 176.300 0.405 0.000 0.997 435 D CA 1.359 55.637 54.000 0.463 0.000 0.840 435 D CB -0.340 40.633 40.800 0.289 0.000 0.947 435 D HN 0.388 nan 8.370 nan 0.000 0.452 436 N N -0.683 118.168 118.700 0.251 0.000 2.424 436 N HA -0.084 4.656 4.740 0.000 0.000 0.178 436 N C 1.473 177.074 175.510 0.152 0.000 1.060 436 N CA 0.006 53.184 53.050 0.214 0.000 0.901 436 N CB -0.269 38.325 38.487 0.178 0.000 0.979 436 N HN 0.238 nan 8.380 nan 0.000 0.451 437 Y N 1.075 121.265 120.300 -0.182 0.000 2.102 437 Y HA -0.260 4.290 4.550 -0.000 0.000 0.280 437 Y C 1.544 177.187 175.900 -0.427 0.000 1.178 437 Y CA 1.701 59.419 58.100 -0.635 0.000 1.146 437 Y CB -0.540 37.325 38.460 -0.991 0.000 0.968 437 Y HN -0.079 nan 8.280 nan 0.000 0.504 438 F N 0.072 120.034 119.950 0.020 0.000 2.234 438 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 438 F C 2.459 178.225 175.800 -0.056 0.000 1.087 438 F CA 1.571 59.562 58.000 -0.015 0.000 1.340 438 F CB -0.802 38.357 39.000 0.265 0.000 1.031 438 F HN 0.113 nan 8.300 nan 0.000 0.500 439 Q N 0.075 120.027 119.800 0.253 0.000 2.046 439 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 439 Q C 2.406 178.471 176.000 0.108 0.000 0.975 439 Q CA 1.975 57.911 55.803 0.221 0.000 0.836 439 Q CB -0.453 28.426 28.738 0.235 0.000 0.896 439 Q HN 0.473 nan 8.270 nan 0.000 0.428 440 S N 0.614 116.326 115.700 0.020 0.000 2.428 440 S HA 0.026 4.496 4.470 0.000 0.000 0.230 440 S C 2.131 176.687 174.600 -0.072 0.000 1.014 440 S CA 0.648 58.858 58.200 0.017 0.000 0.957 440 S CB -0.144 63.091 63.200 0.059 0.000 0.784 440 S HN 0.366 nan 8.310 nan 0.000 0.499 441 A N 1.962 124.602 122.820 -0.299 0.000 1.902 441 A HA -0.128 4.192 4.320 0.000 0.000 0.217 441 A C 2.071 179.533 177.584 -0.203 0.000 1.181 441 A CA 1.865 53.683 52.037 -0.365 0.000 0.623 441 A CB -1.210 17.425 19.000 -0.608 0.000 0.818 441 A HN 0.673 nan 8.150 nan 0.000 0.443 442 H N -2.285 116.606 119.070 -0.299 0.000 2.353 442 H HA -0.193 4.363 4.556 0.000 0.000 0.300 442 H C 1.820 177.061 175.328 -0.145 0.000 1.090 442 H CA 2.179 58.022 56.048 -0.343 0.000 1.327 442 H CB -0.414 28.960 29.762 -0.646 0.000 1.383 442 H HN 0.570 nan 8.280 nan 0.000 0.508 443 Y N -0.086 120.147 120.300 -0.112 0.000 2.128 443 Y HA -0.227 4.324 4.550 0.000 0.000 0.284 443 Y C 2.329 178.153 175.900 -0.126 0.000 1.154 443 Y CA 1.555 59.594 58.100 -0.101 0.000 1.149 443 Y CB -0.558 37.892 38.460 -0.016 0.000 0.976 443 Y HN 0.341 nan 8.280 nan 0.000 0.505 444 L N 0.947 122.147 121.223 -0.039 0.000 2.013 444 L HA -0.260 4.080 4.340 0.000 0.000 0.212 444 L C 1.957 178.700 176.870 -0.210 0.000 1.073 444 L CA 2.608 57.391 54.840 -0.094 0.000 0.753 444 L CB -1.310 40.709 42.059 -0.067 0.000 0.890 444 L HN 0.423 nan 8.230 nan 0.000 0.432 445 D N -1.597 118.651 120.400 -0.253 0.000 2.117 445 D HA -0.234 4.406 4.640 0.000 0.000 0.197 445 D C 2.124 178.204 176.300 -0.368 0.000 0.987 445 D CA 1.373 55.206 54.000 -0.279 0.000 0.829 445 D CB 0.001 40.637 40.800 -0.272 0.000 0.961 445 D HN 0.554 nan 8.370 nan 0.000 0.460 446 Q N -0.332 119.198 119.800 -0.449 0.000 2.124 446 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 446 Q C 2.315 178.047 176.000 -0.447 0.000 0.977 446 Q CA 1.396 56.926 55.803 -0.455 0.000 0.850 446 Q CB 0.005 28.478 28.738 -0.442 0.000 0.901 446 Q HN 0.215 nan 8.270 nan 0.000 0.429 447 S N 0.591 116.031 115.700 -0.434 0.000 2.368 447 S HA -0.110 4.360 4.470 0.000 0.000 0.225 447 S C 1.883 176.252 174.600 -0.385 0.000 1.030 447 S CA 0.833 58.859 58.200 -0.289 0.000 0.999 447 S CB -0.059 63.099 63.200 -0.070 0.000 0.844 447 S HN 0.253 nan 8.310 nan 0.000 0.459 448 I N 1.908 122.235 120.570 -0.405 0.000 2.252 448 I HA -0.099 4.071 4.170 0.000 0.000 0.245 448 I C 2.566 178.275 176.117 -0.679 0.000 1.102 448 I CA 1.103 62.131 61.300 -0.454 0.000 1.385 448 I CB -1.478 36.328 38.000 -0.323 0.000 1.064 448 I HN 0.415 nan 8.210 nan 0.000 0.414 449 E N 0.954 120.541 120.200 -1.022 0.000 2.049 449 E HA -0.318 4.032 4.350 0.000 0.000 0.198 449 E C 2.224 178.357 176.600 -0.777 0.000 1.007 449 E CA 1.965 57.458 56.400 -1.511 0.000 0.809 449 E CB -0.209 28.799 29.700 -1.152 0.000 0.749 449 E HN 0.533 nan 8.360 nan 0.000 0.450 450 Q N -0.302 119.200 119.800 -0.498 0.000 2.030 450 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 450 Q C 2.185 178.043 176.000 -0.237 0.000 0.986 450 Q CA 1.714 57.334 55.803 -0.305 0.000 0.843 450 Q CB -0.427 28.184 28.738 -0.212 0.000 0.904 450 Q HN 0.393 nan 8.270 nan 0.000 0.420 451 F N 0.870 120.514 119.950 -0.511 0.000 2.087 451 F HA -0.259 4.268 4.527 0.000 0.000 0.299 451 F C 1.809 177.417 175.800 -0.320 0.000 1.100 451 F CA 1.475 59.141 58.000 -0.557 0.000 1.226 451 F CB -0.758 37.595 39.000 -1.078 0.000 0.983 451 F HN 0.108 nan 8.300 nan 0.000 0.479 452 F N 0.951 120.573 119.950 -0.546 0.000 2.102 452 F HA -0.234 4.293 4.527 0.000 0.000 0.298 452 F C 2.417 177.936 175.800 -0.469 0.000 1.105 452 F CA 1.670 59.369 58.000 -0.502 0.000 1.239 452 F CB -1.276 37.522 39.000 -0.336 0.000 0.991 452 F HN 0.007 nan 8.300 nan 0.000 0.474 453 N N 0.437 118.991 118.700 -0.243 0.000 2.069 453 N HA -0.185 4.555 4.740 0.000 0.000 0.191 453 N C 1.482 176.853 175.510 -0.232 0.000 1.031 453 N CA 1.769 54.678 53.050 -0.236 0.000 0.852 453 N CB -0.685 37.675 38.487 -0.212 0.000 1.018 453 N HN 0.252 nan 8.380 nan 0.000 0.423 454 D N 0.816 121.080 120.400 -0.227 0.000 2.144 454 D HA -0.042 4.598 4.640 0.000 0.000 0.200 454 D C 2.104 178.255 176.300 -0.248 0.000 0.978 454 D CA 0.326 54.209 54.000 -0.195 0.000 0.833 454 D CB -0.291 40.430 40.800 -0.132 0.000 0.961 454 D HN 0.249 nan 8.370 nan 0.000 0.470 455 L N 0.254 121.240 121.223 -0.396 0.000 2.265 455 L HA -0.133 4.207 4.340 0.000 0.000 0.215 455 L C 2.098 178.833 176.870 -0.225 0.000 1.117 455 L CA 1.050 55.661 54.840 -0.381 0.000 0.782 455 L CB -0.119 41.581 42.059 -0.599 0.000 0.914 455 L HN -0.011 nan 8.230 nan 0.000 0.441 456 K N -0.706 119.534 120.400 -0.266 0.000 2.211 456 K HA -0.013 4.307 4.320 0.000 0.000 0.201 456 K C 2.068 178.584 176.600 -0.140 0.000 1.052 456 K CA 0.255 56.409 56.287 -0.222 0.000 0.973 456 K CB 0.201 32.493 32.500 -0.346 0.000 0.766 456 K HN 0.106 nan 8.250 nan 0.000 0.466 457 K N 1.519 121.837 120.400 -0.136 0.000 2.002 457 K HA -0.169 4.151 4.320 0.000 0.000 0.209 457 K C 1.541 178.100 176.600 -0.069 0.000 1.048 457 K CA 1.986 58.217 56.287 -0.093 0.000 0.930 457 K CB -0.418 32.031 32.500 -0.087 0.000 0.714 457 K HN 0.357 nan 8.250 nan 0.000 0.438 458 D N -1.048 119.309 120.400 -0.072 0.000 2.349 458 D HA 0.045 4.685 4.640 0.000 0.000 0.224 458 D C 1.056 177.342 176.300 -0.024 0.000 1.029 458 D CA 0.813 54.788 54.000 -0.042 0.000 0.879 458 D CB 0.082 40.859 40.800 -0.038 0.000 0.906 458 D HN 0.348 nan 8.370 nan 0.000 0.528 459 G N 0.073 108.854 108.800 -0.030 0.000 2.176 459 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 459 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 459 G C 0.900 175.801 174.900 0.001 0.000 0.979 459 G CA 0.391 45.485 45.100 -0.009 0.000 0.641 459 G HN 0.415 nan 8.290 nan 0.000 0.530 460 L N -0.861 120.360 121.223 -0.004 0.000 2.395 460 L HA 0.153 4.493 4.340 0.000 0.000 0.218 460 L C 2.280 179.129 176.870 -0.034 0.000 1.130 460 L CA 0.943 55.785 54.840 0.003 0.000 0.826 460 L CB -0.331 41.769 42.059 0.067 0.000 0.941 460 L HN 0.349 nan 8.230 nan 0.000 0.451 461 Y N 1.273 121.464 120.300 -0.181 0.000 2.200 461 Y HA -0.252 4.298 4.550 0.000 0.000 0.290 461 Y C 2.172 178.005 175.900 -0.111 0.000 1.137 461 Y CA 1.653 59.617 58.100 -0.226 0.000 1.163 461 Y CB 0.033 38.328 38.460 -0.274 0.000 0.988 461 Y HN 0.208 nan 8.280 nan 0.000 0.518 462 D N -0.265 120.144 120.400 0.015 0.000 2.347 462 D HA -0.063 4.577 4.640 0.000 0.000 0.215 462 D C 1.093 177.347 176.300 -0.076 0.000 0.976 462 D CA 0.927 54.911 54.000 -0.027 0.000 0.884 462 D CB -0.044 40.777 40.800 0.036 0.000 0.915 462 D HN 0.401 nan 8.370 nan 0.000 0.526 463 K N 0.018 120.364 120.400 -0.089 0.000 2.437 463 K HA 0.196 4.516 4.320 0.000 0.000 0.205 463 K C -0.111 176.398 176.600 -0.153 0.000 1.026 463 K CA -0.029 56.193 56.287 -0.109 0.000 1.153 463 K CB 0.866 33.305 32.500 -0.102 0.000 0.863 463 K HN -0.155 nan 8.250 nan 0.000 0.502 464 S N 0.194 115.796 115.700 -0.164 0.000 2.588 464 S HA 0.499 4.969 4.470 0.000 0.000 0.275 464 S C -0.798 173.712 174.600 -0.150 0.000 1.130 464 S CA -0.790 57.312 58.200 -0.164 0.000 0.855 464 S CB 1.766 64.872 63.200 -0.157 0.000 1.116 464 S HN 0.058 nan 8.310 nan 0.000 0.472 465 I N 2.133 122.641 120.570 -0.103 0.000 2.328 465 I HA 0.411 4.581 4.170 0.000 0.000 0.287 465 I C -0.954 175.108 176.117 -0.092 0.000 1.012 465 I CA -0.346 60.898 61.300 -0.092 0.000 1.195 465 I CB 0.779 38.733 38.000 -0.075 0.000 1.350 465 I HN 0.418 nan 8.210 nan 0.000 0.464 466 I N 7.123 127.650 120.570 -0.072 0.000 2.331 466 I HA 0.437 4.607 4.170 0.000 0.000 0.292 466 I C -0.064 176.067 176.117 0.024 0.000 0.998 466 I CA -0.478 60.803 61.300 -0.031 0.000 1.267 466 I CB 1.424 39.373 38.000 -0.085 0.000 1.386 466 I HN 0.262 nan 8.210 nan 0.000 0.476 470 G N 1.808 110.750 108.800 0.237 0.000 2.398 470 G HA2 0.304 4.264 3.960 0.000 0.000 0.246 470 G HA3 0.304 4.264 3.960 0.000 0.000 0.246 470 G C 0.269 175.281 174.900 0.187 0.000 1.289 470 G CA 0.163 45.321 45.100 0.097 0.000 0.869 470 G HN 0.911 nan 8.290 nan 0.000 0.543 471 D N 0.531 120.904 120.400 -0.045 0.000 2.213 471 D HA 0.043 4.683 4.640 0.000 0.000 0.205 471 D C 0.841 177.139 176.300 -0.004 0.000 0.961 471 D CA 1.423 55.475 54.000 0.086 0.000 0.853 471 D CB -0.059 40.757 40.800 0.026 0.000 0.967 471 D HN 0.714 nan 8.370 nan 0.000 0.496 472 H N -3.355 115.642 119.070 -0.123 0.000 2.838 472 H HA 0.336 4.892 4.556 0.000 0.000 0.269 472 H C -1.015 174.084 175.328 -0.381 0.000 1.463 472 H CA -1.507 54.215 56.048 -0.543 0.000 1.141 472 H CB -0.317 29.063 29.762 -0.636 0.000 1.821 472 H HN -0.046 nan 8.280 nan 0.000 0.544 473 Y N -0.025 120.148 120.300 -0.212 0.000 2.457 473 Y HA 0.506 5.056 4.550 -0.000 0.000 0.341 473 Y C 1.175 177.193 175.900 0.197 0.000 1.240 473 Y CA 0.007 58.130 58.100 0.038 0.000 1.437 473 Y CB 0.618 39.128 38.460 0.083 0.000 1.328 473 Y HN 0.908 nan 8.280 nan 0.000 0.588 474 G N 2.526 111.492 108.800 0.277 0.000 2.656 474 G HA2 0.136 4.096 3.960 0.000 0.000 0.211 474 G HA3 0.136 4.096 3.960 0.000 0.000 0.211 474 G C 0.148 175.343 174.900 0.492 0.000 1.137 474 G CA -0.126 45.225 45.100 0.418 0.000 0.802 474 G HN 0.512 nan 8.290 nan 0.000 0.527 475 I N 2.927 123.677 120.570 0.300 0.000 2.330 475 I HA 0.277 4.447 4.170 0.000 0.000 0.286 475 I C 0.720 177.024 176.117 0.312 0.000 1.025 475 I CA -1.072 60.362 61.300 0.224 0.000 1.197 475 I CB 0.401 38.315 38.000 -0.144 0.000 1.358 475 I HN 0.113 nan 8.210 nan 0.000 0.467 476 S N 5.036 120.992 115.700 0.427 0.000 2.640 476 S HA 0.238 4.708 4.470 0.000 0.000 0.262 476 S C 0.900 175.528 174.600 0.046 0.000 1.232 476 S CA -0.400 57.880 58.200 0.132 0.000 0.988 476 S CB 1.080 64.409 63.200 0.215 0.000 1.034 476 S HN 0.590 nan 8.310 nan 0.000 0.569 477 E N 0.435 120.591 120.200 -0.072 0.000 2.409 477 E HA -0.109 4.241 4.350 0.000 0.000 0.198 477 E C 1.446 177.994 176.600 -0.086 0.000 1.024 477 E CA 0.640 56.996 56.400 -0.072 0.000 0.861 477 E CB -0.604 29.047 29.700 -0.083 0.000 0.788 477 E HN 0.672 nan 8.360 nan 0.000 0.521 478 N N 0.369 118.976 118.700 -0.155 0.000 2.443 478 N HA -0.110 4.630 4.740 0.000 0.000 0.184 478 N C 0.813 176.052 175.510 -0.452 0.000 1.037 478 N CA 0.576 53.437 53.050 -0.314 0.000 0.896 478 N CB 0.089 38.328 38.487 -0.413 0.000 0.959 478 N HN 0.254 nan 8.380 nan 0.000 0.442 479 H N -0.834 118.267 119.070 0.053 0.000 2.486 479 H HA 0.237 4.793 4.556 -0.000 0.000 0.284 479 H C 0.553 175.882 175.328 0.001 0.000 1.103 479 H CA -0.239 55.838 56.048 0.050 0.000 1.089 479 H CB 0.321 30.126 29.762 0.071 0.000 1.603 479 H HN 0.175 nan 8.280 nan 0.000 0.557 480 N N 1.497 120.218 118.700 0.033 0.000 2.149 480 N HA -0.149 4.591 4.740 0.000 0.000 0.188 480 N C 2.006 177.527 175.510 0.018 0.000 1.019 480 N CA 0.851 53.903 53.050 0.003 0.000 0.857 480 N CB 0.159 38.636 38.487 -0.016 0.000 0.997 480 N HN 0.397 nan 8.380 nan 0.000 0.426 481 K N 0.483 120.908 120.400 0.042 0.000 2.063 481 K HA -0.018 4.302 4.320 0.000 0.000 0.208 481 K C 0.823 177.469 176.600 0.077 0.000 1.048 481 K CA 0.894 57.215 56.287 0.057 0.000 0.928 481 K CB -0.060 32.480 32.500 0.066 0.000 0.713 481 K HN 0.147 nan 8.250 nan 0.000 0.442 485 K N 0.605 121.033 120.400 0.047 0.000 2.057 485 K HA -0.004 4.316 4.320 0.000 0.000 0.206 485 K C 1.775 178.416 176.600 0.068 0.000 1.050 485 K CA 1.568 57.940 56.287 0.142 0.000 0.935 485 K CB -0.219 32.472 32.500 0.317 0.000 0.715 485 K HN 0.269 nan 8.250 nan 0.000 0.439 486 V N 2.018 121.779 119.914 -0.256 0.000 2.287 486 V HA -0.236 3.884 4.120 0.000 0.000 0.248 486 V C 2.043 178.145 176.094 0.013 0.000 1.053 486 V CA 1.676 63.710 62.300 -0.443 0.000 1.027 486 V CB -0.354 31.108 31.823 -0.601 0.000 0.646 486 V HN 0.313 nan 8.190 nan 0.000 0.447 487 L N 0.102 121.307 121.223 -0.030 0.000 2.599 487 L HA 0.252 4.592 4.340 0.000 0.000 0.230 487 L C 1.523 178.444 176.870 0.085 0.000 1.141 487 L CA 0.688 55.559 54.840 0.051 0.000 0.877 487 L CB -0.758 41.285 42.059 -0.026 0.000 1.009 487 L HN 0.577 nan 8.230 nan 0.000 0.447 488 G N 1.608 110.463 108.800 0.093 0.000 2.338 488 G HA2 -0.283 3.677 3.960 0.000 0.000 0.296 488 G HA3 -0.283 3.677 3.960 0.000 0.000 0.296 488 G C 0.009 174.950 174.900 0.067 0.000 1.040 488 G CA 0.331 45.486 45.100 0.091 0.000 1.004 488 G HN 0.395 nan 8.290 nan 0.000 0.509 489 K N -1.071 119.362 120.400 0.054 0.000 2.395 489 K HA 0.376 4.696 4.320 0.000 0.000 0.247 489 K C 0.382 177.008 176.600 0.044 0.000 0.973 489 K CA -1.014 55.301 56.287 0.046 0.000 0.828 489 K CB 1.298 33.819 32.500 0.035 0.000 1.272 489 K HN -0.047 nan 8.250 nan 0.000 0.439 490 D N 1.359 121.783 120.400 0.041 0.000 2.117 490 D HA -0.115 4.525 4.640 0.000 0.000 0.198 490 D C 0.206 176.527 176.300 0.034 0.000 0.982 490 D CA 1.508 55.532 54.000 0.039 0.000 0.828 490 D CB 0.521 41.343 40.800 0.036 0.000 0.967 490 D HN 0.591 nan 8.370 nan 0.000 0.464 491 E N -0.532 119.686 120.200 0.030 0.000 2.412 491 E HA 0.254 4.604 4.350 0.000 0.000 0.279 491 E C -1.218 175.390 176.600 0.014 0.000 0.984 491 E CA -0.731 55.682 56.400 0.022 0.000 0.788 491 E CB 1.570 31.285 29.700 0.024 0.000 1.277 491 E HN -0.269 nan 8.360 nan 0.000 0.455 492 I N 3.253 123.822 120.570 -0.000 0.000 2.297 492 I HA 0.140 4.310 4.170 0.000 0.000 0.291 492 I C 0.854 176.965 176.117 -0.009 0.000 1.033 492 I CA -0.120 61.170 61.300 -0.017 0.000 1.253 492 I CB 0.363 38.336 38.000 -0.046 0.000 1.396 492 I HN 0.701 nan 8.210 nan 0.000 0.476 493 T N 1.448 116.005 114.554 0.005 0.000 2.770 493 T HA 0.220 4.570 4.350 0.000 0.000 0.281 493 T C 1.018 175.698 174.700 -0.034 0.000 0.981 493 T CA -0.571 61.532 62.100 0.005 0.000 0.955 493 T CB 1.319 70.206 68.868 0.033 0.000 1.060 493 T HN 0.429 nan 8.240 nan 0.000 0.531 494 D N -0.557 119.821 120.400 -0.038 0.000 2.123 494 D HA -0.113 4.527 4.640 0.000 0.000 0.196 494 D C 1.543 177.746 176.300 -0.163 0.000 0.992 494 D CA 1.540 55.500 54.000 -0.067 0.000 0.833 494 D CB -0.540 40.256 40.800 -0.006 0.000 0.954 494 D HN 0.723 nan 8.370 nan 0.000 0.455 495 Y N 1.994 122.031 120.300 -0.439 0.000 2.128 495 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 495 Y C 1.741 177.518 175.900 -0.206 0.000 1.154 495 Y CA 1.910 59.695 58.100 -0.526 0.000 1.149 495 Y CB -0.179 37.786 38.460 -0.825 0.000 0.976 495 Y HN -0.133 nan 8.280 nan 0.000 0.505 496 D N -0.106 120.150 120.400 -0.241 0.000 2.097 496 D HA -0.211 4.429 4.640 0.000 0.000 0.195 496 D C 1.856 178.031 176.300 -0.208 0.000 0.989 496 D CA 1.632 55.493 54.000 -0.230 0.000 0.827 496 D CB -0.754 40.016 40.800 -0.050 0.000 0.966 496 D HN 0.409 nan 8.370 nan 0.000 0.456 497 N N 0.778 119.389 118.700 -0.148 0.000 2.137 497 N HA -0.173 4.567 4.740 0.000 0.000 0.190 497 N C 1.607 177.078 175.510 -0.064 0.000 1.017 497 N CA 1.731 54.715 53.050 -0.110 0.000 0.859 497 N CB -0.138 38.290 38.487 -0.098 0.000 1.002 497 N HN 0.114 nan 8.380 nan 0.000 0.428 498 A N 0.028 122.798 122.820 -0.084 0.000 1.902 498 A HA -0.146 4.174 4.320 0.000 0.000 0.217 498 A C 2.023 179.689 177.584 0.137 0.000 1.181 498 A CA 1.199 53.272 52.037 0.059 0.000 0.623 498 A CB -0.523 18.454 19.000 -0.038 0.000 0.818 498 A HN 0.329 nan 8.150 nan 0.000 0.443 499 Q N -0.176 119.578 119.800 -0.077 0.000 2.226 499 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 499 Q C 1.796 177.847 176.000 0.086 0.000 0.975 499 Q CA 0.988 56.804 55.803 0.021 0.000 0.866 499 Q CB -0.559 28.079 28.738 -0.166 0.000 0.915 499 Q HN 0.701 nan 8.270 nan 0.000 0.440 500 L N 0.922 122.170 121.223 0.041 0.000 2.610 500 L HA -0.067 4.273 4.340 0.000 0.000 0.232 500 L C 1.540 178.501 176.870 0.151 0.000 1.149 500 L CA 0.240 55.123 54.840 0.070 0.000 0.872 500 L CB 0.003 42.046 42.059 -0.027 0.000 0.992 500 L HN 0.050 nan 8.230 nan 0.000 0.447 501 Q N -0.000 119.916 119.800 0.193 0.000 2.403 501 Q HA 0.084 4.425 4.340 0.000 0.000 0.203 501 Q C 0.367 176.448 176.000 0.135 0.000 0.932 501 Q CA 0.177 56.133 55.803 0.254 0.000 0.945 501 Q CB -0.054 28.762 28.738 0.131 0.000 1.045 501 Q HN 0.391 nan 8.270 nan 0.000 0.511 502 R N 1.054 121.478 120.500 -0.126 0.000 2.502 502 R HA 0.124 4.464 4.340 0.000 0.000 0.292 502 R C 0.078 176.352 176.300 -0.044 0.000 0.998 502 R CA 0.061 55.912 56.100 -0.416 0.000 1.056 502 R CB 0.364 30.415 30.300 -0.416 0.000 0.939 502 R HN -0.055 nan 8.270 nan 0.000 0.411 503 V N 1.598 121.525 119.914 0.020 0.000 2.715 503 V HA 0.626 4.746 4.120 0.000 0.000 0.310 503 V C -2.392 173.850 176.094 0.245 0.000 1.054 503 V CA -3.004 59.403 62.300 0.178 0.000 0.928 503 V CB 1.884 33.864 31.823 0.262 0.000 1.007 503 V HN 0.613 nan 8.190 nan 0.000 0.437 504 P HA 0.427 nan 4.420 nan 0.000 0.275 504 P C -1.056 176.288 177.300 0.074 0.000 1.228 504 P CA -0.199 62.985 63.100 0.140 0.000 0.786 504 P CB 1.397 33.258 31.700 0.267 0.000 0.927 505 L N 3.438 124.527 121.223 -0.222 0.000 2.409 505 L HA 0.595 4.935 4.340 0.000 0.000 0.272 505 L C -1.710 175.058 176.870 -0.170 0.000 0.980 505 L CA -0.506 54.166 54.840 -0.281 0.000 0.826 505 L CB 0.942 42.429 42.059 -0.954 0.000 1.268 505 L HN 0.120 nan 8.230 nan 0.000 0.407 506 F N 5.574 125.648 119.950 0.207 0.000 2.520 506 F HA 0.668 5.195 4.527 -0.000 0.000 0.322 506 F C -0.222 175.711 175.800 0.221 0.000 1.103 506 F CA -0.499 57.662 58.000 0.269 0.000 0.926 506 F CB 1.959 41.087 39.000 0.213 0.000 1.154 506 F HN 0.218 nan 8.300 nan 0.000 0.453 507 I N 3.334 124.172 120.570 0.446 0.000 2.468 507 I HA 0.196 4.366 4.170 0.000 0.000 0.284 507 I C -0.994 175.357 176.117 0.390 0.000 1.038 507 I CA -0.490 60.999 61.300 0.316 0.000 1.083 507 I CB 1.564 39.667 38.000 0.173 0.000 1.223 507 I HN 0.596 nan 8.210 nan 0.000 0.443 508 H N 6.789 125.967 119.070 0.180 0.000 2.623 508 H HA 0.622 5.178 4.556 0.000 0.000 0.299 508 H C -1.135 174.175 175.328 -0.029 0.000 1.052 508 H CA -0.471 55.624 56.048 0.079 0.000 1.231 508 H CB 1.525 31.304 29.762 0.027 0.000 1.389 508 H HN 0.703 nan 8.280 nan 0.000 0.469 509 A N 4.470 127.146 122.820 -0.241 0.000 2.258 509 A HA 0.612 4.932 4.320 0.000 0.000 0.316 509 A C 0.019 177.390 177.584 -0.355 0.000 1.279 509 A CA -0.359 51.573 52.037 -0.176 0.000 0.876 509 A CB 0.271 19.275 19.000 0.006 0.000 1.170 509 A HN 0.804 nan 8.150 nan 0.000 0.520 510 A N 1.817 124.465 122.820 -0.286 0.000 2.440 510 A HA 0.553 4.873 4.320 0.000 0.000 0.251 510 A C 1.479 178.983 177.584 -0.132 0.000 1.089 510 A CA 0.582 52.480 52.037 -0.232 0.000 0.779 510 A CB -0.249 18.656 19.000 -0.159 0.000 1.022 510 A HN 2.651 nan 8.150 nan 0.000 0.492 511 G N 0.603 109.344 108.800 -0.099 0.000 2.199 511 G HA2 -0.150 3.810 3.960 0.000 0.000 0.254 511 G HA3 -0.150 3.810 3.960 0.000 0.000 0.254 511 G C 0.096 174.969 174.900 -0.044 0.000 0.982 511 G CA 0.230 45.297 45.100 -0.055 0.000 0.632 511 G HN 1.570 nan 8.290 nan 0.000 0.529 512 V N 1.015 120.886 119.914 -0.071 0.000 2.487 512 V HA 0.502 4.622 4.120 0.000 0.000 0.298 512 V C 0.454 176.486 176.094 -0.104 0.000 1.028 512 V CA -1.007 61.287 62.300 -0.010 0.000 0.860 512 V CB 1.846 33.739 31.823 0.116 0.000 0.991 512 V HN 0.318 nan 8.190 nan 0.000 0.427 513 K N 3.527 123.882 120.400 -0.074 0.000 2.315 513 K HA 0.409 4.729 4.320 0.000 0.000 0.291 513 K C 0.629 176.998 176.600 -0.386 0.000 1.074 513 K CA -0.070 56.118 56.287 -0.165 0.000 0.936 513 K CB 0.403 32.853 32.500 -0.082 0.000 1.049 513 K HN 0.952 nan 8.250 nan 0.000 0.471 514 G N 3.212 111.569 108.800 -0.738 0.000 2.606 514 G HA2 0.134 4.094 3.960 0.000 0.000 0.252 514 G HA3 0.134 4.094 3.960 0.000 0.000 0.252 514 G C -0.649 173.726 174.900 -0.875 0.000 1.206 514 G CA -0.397 43.722 45.100 -1.635 0.000 0.861 514 G HN 0.612 nan 8.290 nan 0.000 0.561 515 E N -0.145 119.562 120.200 -0.821 0.000 2.343 515 E HA 0.242 4.592 4.350 0.000 0.000 0.270 515 E C -0.634 175.795 176.600 -0.285 0.000 0.895 515 E CA -0.958 55.255 56.400 -0.311 0.000 0.767 515 E CB 2.008 31.637 29.700 -0.118 0.000 1.248 515 E HN 0.260 nan 8.360 nan 0.000 0.440 516 K N 1.381 121.637 120.400 -0.240 0.000 2.167 516 K HA 0.167 4.487 4.320 0.000 0.000 0.275 516 K C 0.198 176.468 176.600 -0.550 0.000 1.103 516 K CA -0.228 55.879 56.287 -0.300 0.000 0.963 516 K CB -0.126 32.302 32.500 -0.119 0.000 1.243 516 K HN 0.308 nan 8.250 nan 0.000 0.407 517 V N 3.481 123.014 119.914 -0.634 0.000 2.509 517 V HA 0.195 4.315 4.120 0.000 0.000 0.284 517 V C 0.520 176.344 176.094 -0.449 0.000 1.047 517 V CA -0.221 61.762 62.300 -0.528 0.000 0.952 517 V CB 0.775 32.435 31.823 -0.273 0.000 0.988 517 V HN 0.693 nan 8.190 nan 0.000 0.469 518 H N 3.655 122.745 119.070 0.034 0.000 2.586 518 H HA 0.316 4.872 4.556 0.000 0.000 0.273 518 H C 0.426 175.861 175.328 0.178 0.000 0.997 518 H CA -0.225 55.867 56.048 0.072 0.000 1.177 518 H CB 0.162 29.980 29.762 0.093 0.000 1.471 518 H HN 0.614 nan 8.280 nan 0.000 0.538 519 K N 1.542 122.114 120.400 0.286 0.000 2.484 519 K HA -0.020 4.300 4.320 0.000 0.000 0.280 519 K C -0.526 176.331 176.600 0.429 0.000 1.013 519 K CA 0.112 56.633 56.287 0.391 0.000 1.029 519 K CB 0.397 33.120 32.500 0.372 0.000 0.902 519 K HN 0.038 nan 8.250 nan 0.000 0.481 520 Y N 1.135 121.628 120.300 0.321 0.000 2.610 520 Y HA 0.129 4.679 4.550 0.000 0.000 0.332 520 Y C 0.721 176.870 175.900 0.415 0.000 1.201 520 Y CA 0.374 58.692 58.100 0.364 0.000 1.465 520 Y CB 0.650 39.266 38.460 0.259 0.000 1.283 520 Y HN 0.650 nan 8.280 nan 0.000 0.563 521 A N 1.637 124.755 122.820 0.497 0.000 2.608 521 A HA 0.809 5.129 4.320 0.000 0.000 0.292 521 A C -0.539 177.192 177.584 0.246 0.000 1.066 521 A CA -0.130 52.169 52.037 0.436 0.000 0.676 521 A CB 1.061 20.291 19.000 0.383 0.000 1.277 521 A HN 0.905 nan 8.150 nan 0.000 0.413 522 G N -0.876 107.994 108.800 0.116 0.000 2.714 522 G HA2 0.510 4.470 3.960 0.000 0.000 0.292 522 G HA3 0.510 4.470 3.960 0.000 0.000 0.292 522 G C -0.269 174.539 174.900 -0.154 0.000 1.308 522 G CA -0.144 44.846 45.100 -0.183 0.000 0.964 522 G HN 0.481 nan 8.290 nan 0.000 0.484 523 D N -0.416 119.830 120.400 -0.257 0.000 2.170 523 D HA -0.199 4.441 4.640 0.000 0.000 0.193 523 D C 2.780 179.068 176.300 -0.019 0.000 1.004 523 D CA 2.075 56.076 54.000 0.002 0.000 0.860 523 D CB -0.186 40.587 40.800 -0.045 0.000 0.931 523 D HN 0.298 nan 8.370 nan 0.000 0.448 524 V N -1.246 118.596 119.914 -0.120 0.000 3.141 524 V HA -0.098 4.022 4.120 0.000 0.000 0.265 524 V C 1.227 177.275 176.094 -0.076 0.000 1.126 524 V CA 1.409 63.598 62.300 -0.185 0.000 1.141 524 V CB -0.298 31.296 31.823 -0.381 0.000 0.743 524 V HN -0.104 nan 8.190 nan 0.000 0.492 525 D N 0.745 121.151 120.400 0.009 0.000 2.323 525 D HA 0.020 4.660 4.640 0.000 0.000 0.209 525 D C 2.180 178.434 176.300 -0.077 0.000 0.973 525 D CA 1.032 55.038 54.000 0.011 0.000 0.874 525 D CB 0.301 41.158 40.800 0.095 0.000 0.930 525 D HN 0.488 nan 8.370 nan 0.000 0.521 526 V N 1.677 121.555 119.914 -0.060 0.000 2.295 526 V HA -0.235 3.885 4.120 0.000 0.000 0.246 526 V C 2.646 178.686 176.094 -0.089 0.000 1.049 526 V CA 1.844 64.071 62.300 -0.123 0.000 1.024 526 V CB -0.863 30.910 31.823 -0.083 0.000 0.648 526 V HN 0.184 nan 8.190 nan 0.000 0.447 527 A N 1.032 123.813 122.820 -0.065 0.000 1.883 527 A HA -0.113 4.207 4.320 0.000 0.000 0.217 527 A C 0.726 178.244 177.584 -0.111 0.000 1.186 527 A CA 2.127 54.134 52.037 -0.050 0.000 0.624 527 A CB -1.912 17.028 19.000 -0.101 0.000 0.822 527 A HN 0.585 nan 8.150 nan 0.000 0.444 528 P HA -0.061 nan 4.420 nan 0.000 0.221 528 P C 1.261 178.306 177.300 -0.425 0.000 1.150 528 P CA 1.521 64.419 63.100 -0.337 0.000 0.800 528 P CB -0.352 31.174 31.700 -0.291 0.000 0.787 529 T N 0.708 115.107 114.554 -0.258 0.000 2.708 529 T HA -0.086 4.264 4.350 0.000 0.000 0.266 529 T C 1.857 176.473 174.700 -0.140 0.000 1.037 529 T CA 1.039 63.009 62.100 -0.216 0.000 1.146 529 T CB -0.531 68.158 68.868 -0.298 0.000 0.865 529 T HN -0.053 nan 8.240 nan 0.000 0.435 530 I N 0.915 121.410 120.570 -0.125 0.000 2.202 530 I HA -0.046 4.124 4.170 0.000 0.000 0.242 530 I C 2.307 178.417 176.117 -0.013 0.000 1.091 530 I CA 0.863 62.122 61.300 -0.067 0.000 1.368 530 I CB -1.420 36.571 38.000 -0.016 0.000 1.058 530 I HN 0.181 nan 8.210 nan 0.000 0.410 531 L N 0.506 121.719 121.223 -0.017 0.000 2.042 531 L HA -0.221 4.119 4.340 0.000 0.000 0.210 531 L C 2.642 179.623 176.870 0.184 0.000 1.076 531 L CA 1.875 56.737 54.840 0.038 0.000 0.749 531 L CB -1.415 40.648 42.059 0.008 0.000 0.893 531 L HN 0.367 nan 8.230 nan 0.000 0.432 532 H N -1.463 117.694 119.070 0.146 0.000 2.319 532 H HA -0.172 4.384 4.556 0.000 0.000 0.299 532 H C 2.325 177.720 175.328 0.111 0.000 1.092 532 H CA 0.988 57.212 56.048 0.293 0.000 1.302 532 H CB 0.005 29.957 29.762 0.317 0.000 1.373 532 H HN 0.227 nan 8.280 nan 0.000 0.497 533 L N 0.535 121.852 121.223 0.156 0.000 2.079 533 L HA -0.213 4.127 4.340 0.000 0.000 0.210 533 L C 1.898 178.744 176.870 -0.039 0.000 1.081 533 L CA 0.929 55.796 54.840 0.046 0.000 0.752 533 L CB -0.155 41.903 42.059 -0.002 0.000 0.896 533 L HN 0.304 nan 8.230 nan 0.000 0.433 534 L N -0.722 120.479 121.223 -0.035 0.000 2.599 534 L HA 0.122 4.462 4.340 0.000 0.000 0.230 534 L C 1.391 178.174 176.870 -0.146 0.000 1.141 534 L CA 0.498 55.304 54.840 -0.056 0.000 0.877 534 L CB -0.378 41.667 42.059 -0.023 0.000 1.009 534 L HN 0.466 nan 8.230 nan 0.000 0.447 535 G N 0.708 109.295 108.800 -0.354 0.000 2.136 535 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 535 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 535 G C 0.093 174.866 174.900 -0.211 0.000 0.989 535 G CA 0.253 44.916 45.100 -0.728 0.000 0.682 535 G HN 0.237 nan 8.290 nan 0.000 0.522 536 V N -0.072 119.904 119.914 0.103 0.000 2.370 536 V HA 0.673 4.793 4.120 0.000 0.000 0.283 536 V C 0.001 176.410 176.094 0.525 0.000 1.023 536 V CA -0.591 61.884 62.300 0.292 0.000 0.857 536 V CB 1.691 33.622 31.823 0.179 0.000 0.985 536 V HN 0.264 nan 8.190 nan 0.000 0.443 537 D N 4.405 125.088 120.400 0.472 0.000 2.371 537 D HA 0.190 4.830 4.640 0.000 0.000 0.256 537 D C 1.225 177.756 176.300 0.386 0.000 1.193 537 D CA 0.696 54.922 54.000 0.377 0.000 0.881 537 D CB 1.639 42.557 40.800 0.197 0.000 1.143 537 D HN 0.861 nan 8.370 nan 0.000 0.473 538 T N 0.574 115.415 114.554 0.479 0.000 3.069 538 T HA 0.071 4.421 4.350 0.000 0.000 0.252 538 T C 1.548 176.335 174.700 0.144 0.000 1.053 538 T CA -0.234 62.160 62.100 0.489 0.000 0.964 538 T CB 0.014 69.162 68.868 0.466 0.000 1.005 538 T HN 0.355 nan 8.240 nan 0.000 0.532 539 K N 1.229 121.446 120.400 -0.306 0.000 2.211 539 K HA -0.152 4.168 4.320 0.000 0.000 0.204 539 K C 1.514 177.892 176.600 -0.369 0.000 1.047 539 K CA 1.450 57.254 56.287 -0.804 0.000 0.935 539 K CB -0.115 31.860 32.500 -0.875 0.000 0.728 539 K HN 0.161 nan 8.250 nan 0.000 0.452 540 D N -0.926 119.294 120.400 -0.299 0.000 2.339 540 D HA 0.000 4.640 4.640 0.000 0.000 0.217 540 D C -0.692 175.441 176.300 -0.278 0.000 1.050 540 D CA 0.169 53.995 54.000 -0.290 0.000 0.856 540 D CB 0.241 40.827 40.800 -0.357 0.000 0.922 540 D HN 0.069 nan 8.370 nan 0.000 0.518 541 Y N 0.066 120.392 120.300 0.043 0.000 2.352 541 Y HA 0.388 4.938 4.550 0.000 0.000 0.326 541 Y C 0.916 176.774 175.900 -0.070 0.000 1.166 541 Y CA -0.771 57.345 58.100 0.026 0.000 1.182 541 Y CB 1.066 39.517 38.460 -0.015 0.000 1.216 541 Y HN -0.281 nan 8.280 nan 0.000 0.474 545 G N 1.517 110.340 108.800 0.039 0.000 2.562 545 G HA2 0.562 4.522 3.960 0.000 0.000 0.275 545 G HA3 0.562 4.522 3.960 0.000 0.000 0.275 545 G C -0.576 174.370 174.900 0.076 0.000 1.196 545 G CA 0.065 45.191 45.100 0.044 0.000 0.908 545 G HN 0.300 nan 8.290 nan 0.000 0.524 546 S N -0.474 115.295 115.700 0.115 0.000 2.605 546 S HA 0.307 4.777 4.470 0.000 0.000 0.308 546 S C -0.621 174.063 174.600 0.140 0.000 1.113 546 S CA -0.718 57.575 58.200 0.156 0.000 1.049 546 S CB 1.407 64.732 63.200 0.208 0.000 1.001 546 S HN 0.649 nan 8.310 nan 0.000 0.480 547 D N 4.208 124.619 120.400 0.017 0.000 2.570 547 D HA -0.044 4.596 4.640 0.000 0.000 0.243 547 D C 1.346 177.532 176.300 -0.189 0.000 1.171 547 D CA 0.377 54.330 54.000 -0.079 0.000 0.879 547 D CB 0.198 41.040 40.800 0.069 0.000 1.143 547 D HN 0.620 nan 8.370 nan 0.000 0.511 548 I N 3.528 123.843 120.570 -0.426 0.000 2.361 548 I HA -0.257 3.913 4.170 0.000 0.000 0.251 548 I C 2.019 177.934 176.117 -0.337 0.000 1.133 548 I CA 0.643 61.490 61.300 -0.755 0.000 1.413 548 I CB -0.150 37.497 38.000 -0.589 0.000 1.073 548 I HN 0.467 nan 8.210 nan 0.000 0.424 549 L N -0.097 121.022 121.223 -0.173 0.000 2.554 549 L HA 0.034 4.374 4.340 0.000 0.000 0.226 549 L C 1.383 178.305 176.870 0.086 0.000 1.137 549 L CA -0.097 54.714 54.840 -0.050 0.000 0.863 549 L CB -0.361 41.611 42.059 -0.146 0.000 0.985 549 L HN 0.138 nan 8.230 nan 0.000 0.451 550 S N -0.020 115.720 115.700 0.067 0.000 2.549 550 S HA 0.043 4.513 4.470 0.000 0.000 0.283 550 S C 1.190 175.853 174.600 0.105 0.000 1.320 550 S CA -0.440 57.812 58.200 0.086 0.000 1.058 550 S CB 1.217 64.449 63.200 0.053 0.000 0.882 550 S HN 0.110 nan 8.310 nan 0.000 0.498 551 K N 2.833 123.279 120.400 0.078 0.000 2.103 551 K HA -0.109 4.211 4.320 0.000 0.000 0.207 551 K C 1.602 178.244 176.600 0.071 0.000 1.048 551 K CA 2.019 58.351 56.287 0.075 0.000 0.930 551 K CB -0.051 32.477 32.500 0.046 0.000 0.716 551 K HN 0.754 nan 8.250 nan 0.000 0.444 552 E N -0.385 119.839 120.200 0.040 0.000 2.502 552 E HA -0.065 4.285 4.350 0.000 0.000 0.194 552 E C -0.292 176.331 176.600 0.039 0.000 1.062 552 E CA -0.152 56.257 56.400 0.016 0.000 0.867 552 E CB -0.218 29.461 29.700 -0.035 0.000 0.888 552 E HN 0.343 nan 8.360 nan 0.000 0.510 553 H N 2.634 121.704 119.070 -0.000 0.000 3.157 553 H HA -0.038 4.518 4.556 0.000 0.000 0.299 553 H C 0.188 175.534 175.328 0.029 0.000 0.961 553 H CA -0.419 55.638 56.048 0.015 0.000 1.428 553 H CB 0.311 30.099 29.762 0.043 0.000 1.459 553 H HN -0.031 nan 8.280 nan 0.000 0.566 554 R N 3.235 123.469 120.500 -0.443 0.000 2.543 554 R HA 0.150 4.490 4.340 0.000 0.000 0.277 554 R C -0.125 175.859 176.300 -0.527 0.000 1.074 554 R CA 0.142 56.023 56.100 -0.365 0.000 1.076 554 R CB 0.398 30.585 30.300 -0.189 0.000 0.993 554 R HN 0.806 nan 8.270 nan 0.000 0.459 555 E N 1.814 121.874 120.200 -0.233 0.000 2.603 555 E HA 0.121 4.471 4.350 0.000 0.000 0.211 555 E C -0.690 175.898 176.600 -0.020 0.000 0.995 555 E CA -0.201 56.153 56.400 -0.077 0.000 0.990 555 E CB 1.141 30.855 29.700 0.025 0.000 1.036 555 E HN 0.344 nan 8.360 nan 0.000 0.475 556 V N 3.390 123.262 119.914 -0.070 0.000 2.353 556 V HA 0.137 4.257 4.120 0.000 0.000 0.264 556 V C -0.106 175.962 176.094 -0.043 0.000 1.049 556 V CA -0.252 62.004 62.300 -0.074 0.000 0.896 556 V CB 0.572 32.286 31.823 -0.182 0.000 1.025 556 V HN 0.163 nan 8.190 nan 0.000 0.475 557 I N 7.716 128.302 120.570 0.026 0.000 2.307 557 I HA 0.405 4.575 4.170 0.000 0.000 0.289 557 I C -2.362 173.805 176.117 0.084 0.000 1.021 557 I CA -3.083 58.260 61.300 0.073 0.000 1.224 557 I CB 1.126 39.177 38.000 0.085 0.000 1.376 557 I HN 0.339 nan 8.210 nan 0.000 0.470 558 P HA 0.217 nan 4.420 nan 0.000 0.271 558 P C -0.612 176.924 177.300 0.392 0.000 1.218 558 P CA 0.016 63.198 63.100 0.137 0.000 0.780 558 P CB 0.476 32.175 31.700 -0.001 0.000 0.901 559 F N 1.696 121.662 119.950 0.027 0.000 2.432 559 F HA 0.357 4.884 4.527 0.000 0.000 0.329 559 F C 1.798 177.601 175.800 0.004 0.000 1.076 559 F CA -1.185 56.822 58.000 0.011 0.000 1.018 559 F CB 0.692 39.680 39.000 -0.020 0.000 1.201 559 F HN 0.222 nan 8.300 nan 0.000 0.489 560 R N 2.079 122.704 120.500 0.207 0.000 2.105 560 R HA -0.191 4.149 4.340 0.000 0.000 0.239 560 R C 1.290 177.637 176.300 0.079 0.000 1.135 560 R CA 1.836 58.008 56.100 0.120 0.000 0.967 560 R CB -0.921 29.456 30.300 0.128 0.000 0.861 560 R HN 0.705 nan 8.270 nan 0.000 0.442 561 N N -0.910 117.861 118.700 0.118 0.000 2.449 561 N HA 0.076 4.816 4.740 0.000 0.000 0.191 561 N C 0.953 176.496 175.510 0.056 0.000 1.161 561 N CA 0.964 54.061 53.050 0.078 0.000 0.863 561 N CB 0.104 38.642 38.487 0.086 0.000 0.980 561 N HN 0.317 nan 8.380 nan 0.000 0.458 562 G N -0.565 108.272 108.800 0.062 0.000 2.258 562 G HA2 -0.263 3.697 3.960 0.000 0.000 0.233 562 G HA3 -0.263 3.697 3.960 0.000 0.000 0.233 562 G C -0.294 174.635 174.900 0.048 0.000 1.006 562 G CA 0.120 45.240 45.100 0.034 0.000 0.620 562 G HN 0.460 nan 8.290 nan 0.000 0.511 563 D N 0.536 120.946 120.400 0.018 0.000 2.346 563 D HA 0.537 5.177 4.640 0.000 0.000 0.236 563 D C 0.537 176.713 176.300 -0.208 0.000 1.259 563 D CA 1.307 55.221 54.000 -0.143 0.000 0.898 563 D CB 0.273 41.003 40.800 -0.117 0.000 1.178 563 D HN 0.809 nan 8.370 nan 0.000 0.457 564 F N -1.570 118.018 119.950 -0.602 0.000 2.741 564 F HA 0.643 5.170 4.527 0.000 0.000 0.313 564 F C -1.771 173.587 175.800 -0.736 0.000 1.153 564 F CA -1.252 56.323 58.000 -0.708 0.000 0.931 564 F CB 1.124 39.933 39.000 -0.320 0.000 1.335 564 F HN 0.236 nan 8.300 nan 0.000 0.460 565 I N 2.047 122.400 120.570 -0.361 0.000 2.686 565 I HA 0.761 4.931 4.170 0.000 0.000 0.295 565 I C -1.204 174.916 176.117 0.006 0.000 1.114 565 I CA -0.305 60.824 61.300 -0.284 0.000 1.038 565 I CB 2.117 39.782 38.000 -0.559 0.000 1.238 565 I HN 1.089 nan 8.210 nan 0.000 0.420 566 S N 5.181 120.881 115.700 -0.000 0.000 2.671 566 S HA 0.623 5.093 4.470 0.000 0.000 0.277 566 S C -2.618 171.666 174.600 -0.526 0.000 1.165 566 S CA -1.082 57.018 58.200 -0.166 0.000 0.822 566 S CB 1.867 65.086 63.200 0.032 0.000 1.150 566 S HN 0.383 nan 8.310 nan 0.000 0.479 567 P HA -0.014 nan 4.420 nan 0.000 0.218 567 P C 1.177 178.287 177.300 -0.316 0.000 1.148 567 P CA 1.154 63.848 63.100 -0.677 0.000 0.822 567 P CB 0.118 31.572 31.700 -0.411 0.000 0.784 568 K N -1.995 118.223 120.400 -0.303 0.000 2.021 568 K HA -0.037 4.283 4.320 0.000 0.000 0.205 568 K C 0.040 176.453 176.600 -0.311 0.000 1.047 568 K CA 1.109 57.150 56.287 -0.410 0.000 0.943 568 K CB 0.104 32.170 32.500 -0.724 0.000 0.725 568 K HN 0.077 nan 8.250 nan 0.000 0.439 569 Y N -0.528 119.806 120.300 0.057 0.000 2.462 569 Y HA 0.213 4.763 4.550 0.000 0.000 0.346 569 Y C -0.216 175.671 175.900 -0.022 0.000 0.976 569 Y CA -1.435 56.720 58.100 0.092 0.000 1.044 569 Y CB 1.935 40.522 38.460 0.211 0.000 1.230 569 Y HN -0.156 nan 8.280 nan 0.000 0.455 570 T N 2.685 117.350 114.554 0.185 0.000 2.770 570 T HA 0.428 4.778 4.350 0.000 0.000 0.283 570 T C -0.995 173.595 174.700 -0.183 0.000 0.988 570 T CA -0.819 61.246 62.100 -0.059 0.000 0.957 570 T CB 0.452 69.335 68.868 0.025 0.000 0.930 570 T HN 0.606 nan 8.240 nan 0.000 0.443 571 K N 5.606 125.587 120.400 -0.697 0.000 2.265 571 K HA 0.518 4.838 4.320 0.000 0.000 0.267 571 K C -1.085 175.210 176.600 -0.509 0.000 0.994 571 K CA -0.870 54.910 56.287 -0.844 0.000 0.860 571 K CB 0.672 32.292 32.500 -1.466 0.000 1.099 571 K HN 0.592 nan 8.250 nan 0.000 0.448 572 I N 2.906 123.329 120.570 -0.245 0.000 2.478 572 I HA 0.082 4.252 4.170 0.000 0.000 0.287 572 I C 0.032 176.104 176.117 -0.074 0.000 1.042 572 I CA -0.565 60.674 61.300 -0.101 0.000 1.067 572 I CB 1.489 39.503 38.000 0.022 0.000 1.233 572 I HN 0.701 nan 8.210 nan 0.000 0.431 573 S N 4.071 119.725 115.700 -0.076 0.000 3.491 573 S HA -0.210 4.260 4.470 0.000 0.000 0.371 573 S C 1.350 175.893 174.600 -0.095 0.000 0.980 573 S CA 0.990 59.154 58.200 -0.060 0.000 1.204 573 S CB -1.397 61.792 63.200 -0.019 0.000 0.915 573 S HN 1.534 nan 8.310 nan 0.000 0.482 574 G N -0.344 108.353 108.800 -0.171 0.000 2.184 574 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 574 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 574 G C -0.069 174.684 174.900 -0.245 0.000 0.975 574 G CA 0.854 45.836 45.100 -0.198 0.000 0.642 574 G HN 0.702 nan 8.290 nan 0.000 0.536 575 K N -0.382 119.864 120.400 -0.256 0.000 2.130 575 K HA 0.611 4.931 4.320 0.000 0.000 0.268 575 K C -0.796 175.501 176.600 -0.505 0.000 0.983 575 K CA -0.659 55.439 56.287 -0.316 0.000 0.893 575 K CB 1.014 33.348 32.500 -0.276 0.000 1.066 575 K HN 0.176 nan 8.250 nan 0.000 0.450 576 Y N 1.323 121.335 120.300 -0.479 0.000 2.377 576 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 576 Y C -0.641 174.940 175.900 -0.531 0.000 1.011 576 Y CA -0.488 57.362 58.100 -0.416 0.000 1.093 576 Y CB 1.154 39.383 38.460 -0.385 0.000 1.201 576 Y HN 0.429 nan 8.280 nan 0.000 0.455 577 Y N 0.151 120.527 120.300 0.127 0.000 2.536 577 Y HA 0.249 4.799 4.550 0.000 0.000 0.347 577 Y C -0.442 175.553 175.900 0.159 0.000 1.000 577 Y CA -1.618 56.536 58.100 0.090 0.000 1.051 577 Y CB 1.357 39.859 38.460 0.069 0.000 1.259 577 Y HN 0.516 nan 8.280 nan 0.000 0.468 578 D N 0.424 120.961 120.400 0.228 0.000 2.401 578 D HA 0.072 4.712 4.640 0.000 0.000 0.254 578 D C 0.761 177.173 176.300 0.186 0.000 1.192 578 D CA 0.558 54.661 54.000 0.172 0.000 0.885 578 D CB 1.157 42.002 40.800 0.075 0.000 1.147 578 D HN 0.615 nan 8.370 nan 0.000 0.478 579 T N 3.094 117.774 114.554 0.210 0.000 2.720 579 T HA -0.191 4.159 4.350 0.000 0.000 0.268 579 T C 1.632 176.504 174.700 0.288 0.000 1.037 579 T CA 1.292 63.561 62.100 0.282 0.000 1.144 579 T CB -0.079 68.875 68.868 0.143 0.000 0.864 579 T HN 0.355 nan 8.240 nan 0.000 0.444 580 K N 0.552 121.050 120.400 0.162 0.000 2.026 580 K HA -0.072 4.248 4.320 0.000 0.000 0.208 580 K C 2.516 179.194 176.600 0.131 0.000 1.048 580 K CA 1.774 58.148 56.287 0.145 0.000 0.929 580 K CB -0.199 32.350 32.500 0.081 0.000 0.713 580 K HN 0.534 nan 8.250 nan 0.000 0.439 581 T N -4.838 109.746 114.554 0.050 0.000 3.001 581 T HA 0.247 4.597 4.350 0.000 0.000 0.251 581 T C 1.441 176.025 174.700 -0.195 0.000 1.040 581 T CA 0.379 62.467 62.100 -0.019 0.000 0.985 581 T CB 0.685 69.543 68.868 -0.015 0.000 1.011 581 T HN 0.289 nan 8.240 nan 0.000 0.509 582 G N 1.531 110.037 108.800 -0.490 0.000 2.184 582 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 582 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 582 G C 0.140 174.791 174.900 -0.416 0.000 0.975 582 G CA 0.350 44.722 45.100 -1.212 0.000 0.642 582 G HN 0.798 nan 8.290 nan 0.000 0.536 583 K N 1.683 121.989 120.400 -0.157 0.000 2.447 583 K HA 0.336 4.656 4.320 0.000 0.000 0.281 583 K C 0.622 177.249 176.600 0.044 0.000 1.031 583 K CA -0.015 56.254 56.287 -0.029 0.000 1.019 583 K CB 0.320 32.809 32.500 -0.019 0.000 0.918 583 K HN 0.478 nan 8.250 nan 0.000 0.476 584 E N 3.369 123.595 120.200 0.045 0.000 2.384 584 E HA 0.076 4.426 4.350 0.000 0.000 0.266 584 E C -0.821 175.721 176.600 -0.097 0.000 1.012 584 E CA -0.479 55.863 56.400 -0.097 0.000 0.901 584 E CB 0.437 30.067 29.700 -0.117 0.000 0.967 584 E HN 0.274 nan 8.360 nan 0.000 0.435 585 L N 4.535 125.676 121.223 -0.137 0.000 2.317 585 L HA 0.242 4.582 4.340 0.000 0.000 0.281 585 L C -0.742 176.064 176.870 -0.107 0.000 1.024 585 L CA -0.619 54.171 54.840 -0.083 0.000 0.810 585 L CB 1.446 43.476 42.059 -0.049 0.000 1.240 585 L HN 0.562 nan 8.230 nan 0.000 0.427 586 D N 1.387 121.736 120.400 -0.086 0.000 2.345 586 D HA 0.074 4.714 4.640 0.000 0.000 0.247 586 D C 0.793 177.028 176.300 -0.109 0.000 1.108 586 D CA -0.405 53.545 54.000 -0.084 0.000 0.894 586 D CB 0.767 41.530 40.800 -0.062 0.000 1.203 586 D HN 0.478 nan 8.370 nan 0.000 0.430 587 E N 1.241 121.386 120.200 -0.093 0.000 2.197 587 E HA -0.264 4.086 4.350 0.000 0.000 0.205 587 E C 1.680 178.198 176.600 -0.138 0.000 1.029 587 E CA 1.692 58.025 56.400 -0.113 0.000 0.828 587 E CB -0.100 29.572 29.700 -0.047 0.000 0.737 587 E HN 0.562 nan 8.360 nan 0.000 0.464 588 S N 0.731 116.374 115.700 -0.095 0.000 2.400 588 S HA -0.189 4.281 4.470 0.000 0.000 0.232 588 S C 1.670 176.216 174.600 -0.090 0.000 1.025 588 S CA 1.543 59.695 58.200 -0.079 0.000 0.993 588 S CB -0.234 62.933 63.200 -0.055 0.000 0.808 588 S HN 0.476 nan 8.310 nan 0.000 0.478 589 E N 0.595 120.732 120.200 -0.105 0.000 2.476 589 E HA 0.180 4.530 4.350 0.000 0.000 0.196 589 E C -0.349 176.185 176.600 -0.109 0.000 1.029 589 E CA -0.066 56.285 56.400 -0.083 0.000 0.896 589 E CB 0.170 29.839 29.700 -0.052 0.000 1.012 589 E HN 0.159 nan 8.360 nan 0.000 0.475 590 V N 2.437 122.208 119.914 -0.239 0.000 2.465 590 V HA 0.050 4.170 4.120 0.000 0.000 0.279 590 V C 0.052 175.987 176.094 -0.265 0.000 1.045 590 V CA -0.604 61.446 62.300 -0.416 0.000 0.938 590 V CB 1.397 32.601 31.823 -1.030 0.000 0.986 590 V HN 0.205 nan 8.190 nan 0.000 0.467 591 D N 4.991 125.340 120.400 -0.085 0.000 2.339 591 D HA 0.065 4.705 4.640 0.000 0.000 0.256 591 D C 0.956 177.226 176.300 -0.050 0.000 1.214 591 D CA -0.240 53.754 54.000 -0.011 0.000 0.877 591 D CB 1.037 41.898 40.800 0.101 0.000 1.111 591 D HN 0.354 nan 8.370 nan 0.000 0.478 592 K N 1.795 122.159 120.400 -0.062 0.000 2.442 592 K HA -0.083 4.237 4.320 0.000 0.000 0.198 592 K C 1.821 178.430 176.600 0.014 0.000 1.042 592 K CA 0.276 56.549 56.287 -0.024 0.000 0.958 592 K CB -0.126 32.361 32.500 -0.021 0.000 0.766 592 K HN 0.490 nan 8.250 nan 0.000 0.474 593 S N 0.753 116.463 115.700 0.017 0.000 2.400 593 S HA -0.149 4.321 4.470 0.000 0.000 0.232 593 S C 1.702 176.290 174.600 -0.019 0.000 1.025 593 S CA 1.009 59.211 58.200 0.004 0.000 0.993 593 S CB -0.067 63.138 63.200 0.007 0.000 0.808 593 S HN 0.356 nan 8.310 nan 0.000 0.478 594 E N 1.067 121.272 120.200 0.009 0.000 2.072 594 E HA -0.123 4.227 4.350 0.000 0.000 0.190 594 E C 1.820 178.208 176.600 -0.354 0.000 0.982 594 E CA 1.188 57.511 56.400 -0.128 0.000 0.803 594 E CB -0.323 29.392 29.700 0.026 0.000 0.755 594 E HN 0.699 nan 8.360 nan 0.000 0.453 595 D N 0.620 120.945 120.400 -0.125 0.000 2.123 595 D HA -0.142 4.498 4.640 0.000 0.000 0.196 595 D C 1.913 178.149 176.300 -0.107 0.000 0.992 595 D CA 1.615 55.579 54.000 -0.060 0.000 0.833 595 D CB 0.099 41.047 40.800 0.248 0.000 0.954 595 D HN -0.090 nan 8.370 nan 0.000 0.455 596 S N -0.466 115.197 115.700 -0.062 0.000 2.382 596 S HA -0.113 4.357 4.470 0.000 0.000 0.228 596 S C 2.072 176.631 174.600 -0.070 0.000 1.027 596 S CA 0.639 58.809 58.200 -0.051 0.000 0.991 596 S CB -0.332 62.854 63.200 -0.023 0.000 0.823 596 S HN 0.319 nan 8.310 nan 0.000 0.469 597 L N 1.008 122.171 121.223 -0.099 0.000 2.046 597 L HA -0.105 4.235 4.340 0.000 0.000 0.208 597 L C 2.370 179.175 176.870 -0.108 0.000 1.077 597 L CA 0.889 55.683 54.840 -0.076 0.000 0.747 597 L CB -0.699 41.299 42.059 -0.102 0.000 0.896 597 L HN 0.205 nan 8.230 nan 0.000 0.432 598 V N -0.089 119.686 119.914 -0.232 0.000 2.261 598 V HA -0.314 3.806 4.120 0.000 0.000 0.246 598 V C 2.491 178.495 176.094 -0.151 0.000 1.047 598 V CA 1.835 63.995 62.300 -0.233 0.000 1.015 598 V CB -0.531 31.069 31.823 -0.372 0.000 0.642 598 V HN 0.413 nan 8.190 nan 0.000 0.446 599 K N -0.024 120.304 120.400 -0.121 0.000 2.020 599 K HA -0.255 4.065 4.320 0.000 0.000 0.212 599 K C 2.304 178.832 176.600 -0.119 0.000 1.050 599 K CA 1.871 58.098 56.287 -0.099 0.000 0.929 599 K CB -0.291 32.169 32.500 -0.067 0.000 0.714 599 K HN 0.342 nan 8.250 nan 0.000 0.443 600 K N 0.900 121.234 120.400 -0.110 0.000 2.032 600 K HA -0.222 4.098 4.320 0.000 0.000 0.209 600 K C 2.179 178.647 176.600 -0.219 0.000 1.048 600 K CA 1.688 57.871 56.287 -0.172 0.000 0.927 600 K CB -0.039 32.406 32.500 -0.093 0.000 0.712 600 K HN 0.206 nan 8.250 nan 0.000 0.441 601 E N 0.802 120.960 120.200 -0.070 0.000 2.058 601 E HA -0.212 4.138 4.350 0.000 0.000 0.194 601 E C 1.931 178.473 176.600 -0.097 0.000 0.997 601 E CA 1.167 57.575 56.400 0.012 0.000 0.801 601 E CB -0.020 29.727 29.700 0.078 0.000 0.746 601 E HN 0.214 nan 8.360 nan 0.000 0.450 602 L N 0.894 121.982 121.223 -0.225 0.000 2.046 602 L HA -0.103 4.237 4.340 0.000 0.000 0.208 602 L C 1.997 178.768 176.870 -0.164 0.000 1.077 602 L CA 0.774 55.426 54.840 -0.312 0.000 0.747 602 L CB -0.551 41.317 42.059 -0.319 0.000 0.896 602 L HN 0.321 nan 8.230 nan 0.000 0.432 606 D N 1.889 122.316 120.400 0.045 0.000 2.149 606 D HA -0.038 4.602 4.640 0.000 0.000 0.198 606 D C 1.641 177.954 176.300 0.021 0.000 0.990 606 D CA 1.144 55.162 54.000 0.030 0.000 0.839 606 D CB -0.141 40.657 40.800 -0.003 0.000 0.948 606 D HN 0.517 nan 8.370 nan 0.000 0.460 607 K N 0.145 120.547 120.400 0.003 0.000 2.097 607 K HA -0.070 4.250 4.320 0.000 0.000 0.206 607 K C 2.275 178.895 176.600 0.033 0.000 1.049 607 K CA 0.608 56.900 56.287 0.008 0.000 0.933 607 K CB -0.029 32.463 32.500 -0.014 0.000 0.717 607 K HN 0.154 nan 8.250 nan 0.000 0.442 608 I N 0.327 120.920 120.570 0.038 0.000 2.179 608 I HA -0.280 3.890 4.170 0.000 0.000 0.242 608 I C 2.087 178.244 176.117 0.067 0.000 1.088 608 I CA 1.161 62.492 61.300 0.052 0.000 1.357 608 I CB -0.077 37.949 38.000 0.043 0.000 1.051 608 I HN 0.082 nan 8.210 nan 0.000 0.409 609 I N 0.652 121.269 120.570 0.079 0.000 2.333 609 I HA -0.227 3.943 4.170 0.000 0.000 0.246 609 I C 2.108 178.254 176.117 0.047 0.000 1.106 609 I CA 1.241 62.589 61.300 0.080 0.000 1.411 609 I CB -0.389 37.671 38.000 0.100 0.000 1.082 609 I HN 0.211 nan 8.210 nan 0.000 0.420 610 N N 0.438 119.162 118.700 0.040 0.000 2.188 610 N HA -0.066 4.674 4.740 0.000 0.000 0.184 610 N C 1.728 177.262 175.510 0.041 0.000 1.018 610 N CA 1.502 54.570 53.050 0.030 0.000 0.858 610 N CB -0.544 37.956 38.487 0.021 0.000 0.989 610 N HN 0.402 nan 8.380 nan 0.000 0.426 611 G N -0.269 108.565 108.800 0.057 0.000 3.189 611 G HA2 -0.034 3.926 3.960 0.000 0.000 0.225 611 G HA3 -0.034 3.926 3.960 0.000 0.000 0.225 611 G C -0.230 174.736 174.900 0.110 0.000 1.159 611 G CA -0.135 45.017 45.100 0.087 0.000 0.763 611 G HN 0.156 nan 8.290 nan 0.000 0.549 612 D N -0.262 120.178 120.400 0.068 0.000 2.740 612 D HA -0.181 4.459 4.640 0.000 0.000 0.231 612 D C 1.397 177.709 176.300 0.019 0.000 1.194 612 D CA 0.248 54.267 54.000 0.033 0.000 0.673 612 D CB -1.142 39.662 40.800 0.007 0.000 0.995 612 D HN 0.331 nan 8.370 nan 0.000 0.411 613 L N 0.177 121.445 121.223 0.076 0.000 2.313 613 L HA -0.024 4.316 4.340 0.000 0.000 0.214 613 L C 2.391 179.318 176.870 0.094 0.000 1.119 613 L CA 0.251 55.193 54.840 0.170 0.000 0.809 613 L CB -0.186 41.965 42.059 0.153 0.000 0.933 613 L HN 0.340 nan 8.230 nan 0.000 0.449 614 L N -0.468 120.764 121.223 0.016 0.000 2.450 614 L HA -0.161 4.179 4.340 0.000 0.000 0.224 614 L C 2.482 179.305 176.870 -0.078 0.000 1.149 614 L CA 0.738 55.588 54.840 0.018 0.000 0.816 614 L CB -0.541 41.519 42.059 0.002 0.000 0.932 614 L HN 0.250 nan 8.230 nan 0.000 0.449 615 R N -0.236 120.080 120.500 -0.306 0.000 2.200 615 R HA -0.138 4.202 4.340 0.000 0.000 0.234 615 R C 0.973 176.960 176.300 -0.520 0.000 1.127 615 R CA 1.241 57.015 56.100 -0.544 0.000 0.989 615 R CB -0.140 29.576 30.300 -0.974 0.000 0.869 615 R HN 0.283 nan 8.270 nan 0.000 0.459 616 F N -2.137 117.870 119.950 0.094 0.000 2.654 616 F HA 0.234 4.761 4.527 0.000 0.000 0.303 616 F C -0.241 175.649 175.800 0.151 0.000 1.099 616 F CA -0.894 57.162 58.000 0.095 0.000 1.270 616 F CB 0.160 39.207 39.000 0.079 0.000 1.024 616 F HN -0.130 nan 8.300 nan 0.000 0.548 617 Y N 1.757 122.114 120.300 0.095 0.000 2.361 617 Y HA 0.469 5.019 4.550 0.000 0.000 0.337 617 Y C -0.552 175.362 175.900 0.024 0.000 0.965 617 Y CA -0.894 57.239 58.100 0.055 0.000 1.091 617 Y CB 1.061 39.538 38.460 0.029 0.000 1.182 617 Y HN 0.041 nan 8.280 nan 0.000 0.450 618 E N 7.967 127.828 120.200 -0.565 0.000 2.141 618 E HA 0.307 4.657 4.350 0.000 0.000 0.259 618 E C -2.706 173.526 176.600 -0.613 0.000 0.883 618 E CA -2.079 54.085 56.400 -0.393 0.000 0.744 618 E CB 1.417 31.023 29.700 -0.157 0.000 1.150 618 E HN 0.460 nan 8.360 nan 0.000 0.420 619 P HA 0.093 nan 4.420 nan 0.000 0.274 619 P C 0.749 177.959 177.300 -0.151 0.000 1.246 619 P CA -0.610 62.283 63.100 -0.345 0.000 0.795 619 P CB 1.075 32.588 31.700 -0.312 0.000 1.006 620 K N 0.932 121.238 120.400 -0.158 0.000 2.062 620 K HA -0.013 4.307 4.320 0.000 0.000 0.205 620 K C 2.079 178.691 176.600 0.020 0.000 1.051 620 K CA 1.811 58.058 56.287 -0.066 0.000 0.941 620 K CB -1.204 31.253 32.500 -0.071 0.000 0.719 620 K HN 0.681 nan 8.250 nan 0.000 0.440 621 G N -0.062 108.783 108.800 0.076 0.000 2.403 621 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 621 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 621 G C 0.464 175.458 174.900 0.156 0.000 1.154 621 G CA -0.213 44.965 45.100 0.129 0.000 0.784 621 G HN 0.219 nan 8.290 nan 0.000 0.538 622 F N 2.326 122.315 119.950 0.065 0.000 2.543 622 F HA 0.373 4.900 4.527 -0.000 0.000 0.375 622 F C 0.648 176.475 175.800 0.044 0.000 1.075 622 F CA -0.793 57.261 58.000 0.091 0.000 1.225 622 F CB 0.731 39.819 39.000 0.148 0.000 1.099 622 F HN 0.046 nan 8.300 nan 0.000 0.561 623 K N 5.875 125.904 120.400 -0.618 0.000 2.265 623 K HA 0.303 4.623 4.320 0.000 0.000 0.267 623 K C -0.614 175.570 176.600 -0.693 0.000 0.994 623 K CA -0.969 55.050 56.287 -0.448 0.000 0.860 623 K CB 1.368 33.715 32.500 -0.254 0.000 1.099 623 K HN 0.553 nan 8.250 nan 0.000 0.448 624 K N 2.730 123.016 120.400 -0.189 0.000 2.543 624 K HA -0.053 4.267 4.320 0.000 0.000 0.279 624 K C -0.583 176.007 176.600 -0.017 0.000 1.001 624 K CA -0.187 56.135 56.287 0.058 0.000 1.088 624 K CB 0.382 32.939 32.500 0.096 0.000 0.863 624 K HN 0.525 nan 8.250 nan 0.000 0.488 625 V N 4.295 124.280 119.914 0.119 0.000 2.555 625 V HA -0.020 4.100 4.120 0.000 0.000 0.286 625 V C 0.300 176.455 176.094 0.102 0.000 1.044 625 V CA -0.335 62.037 62.300 0.121 0.000 1.026 625 V CB 0.965 32.911 31.823 0.205 0.000 0.981 625 V HN 0.789 nan 8.190 nan 0.000 0.480 626 N N 6.585 125.326 118.700 0.069 0.000 2.609 626 N HA 0.369 5.109 4.740 0.000 0.000 0.234 626 N C -1.801 173.727 175.510 0.031 0.000 1.001 626 N CA -2.180 50.880 53.050 0.017 0.000 0.926 626 N CB 1.800 40.253 38.487 -0.056 0.000 1.130 626 N HN 0.188 nan 8.380 nan 0.000 0.510 627 P HA -0.126 nan 4.420 nan 0.000 0.217 627 P C 0.904 178.238 177.300 0.057 0.000 1.148 627 P CA 1.135 64.340 63.100 0.175 0.000 0.834 627 P CB 0.337 32.104 31.700 0.112 0.000 0.783 628 S N -1.054 114.622 115.700 -0.040 0.000 2.500 628 S HA -0.125 4.345 4.470 0.000 0.000 0.239 628 S C 1.336 175.818 174.600 -0.197 0.000 0.989 628 S CA 0.909 59.055 58.200 -0.091 0.000 0.951 628 S CB -0.893 62.265 63.200 -0.070 0.000 0.759 628 S HN 0.223 nan 8.310 nan 0.000 0.523 629 D N 0.070 120.241 120.400 -0.382 0.000 2.219 629 D HA -0.009 4.631 4.640 0.000 0.000 0.205 629 D C -0.175 175.738 176.300 -0.645 0.000 0.970 629 D CA 0.824 54.465 54.000 -0.597 0.000 0.851 629 D CB 0.010 40.239 40.800 -0.953 0.000 0.943 629 D HN 0.400 nan 8.370 nan 0.000 0.488 630 Y N 0.433 120.647 120.300 -0.143 0.000 2.308 630 Y HA 0.413 4.963 4.550 -0.000 0.000 0.329 630 Y C 0.101 175.757 175.900 -0.406 0.000 1.111 630 Y CA -1.122 56.814 58.100 -0.274 0.000 1.179 630 Y CB 1.059 39.331 38.460 -0.312 0.000 1.201 630 Y HN -0.305 nan 8.280 nan 0.000 0.483 631 D N 0.868 121.110 120.400 -0.263 0.000 2.936 631 D HA 0.309 4.949 4.640 0.000 0.000 0.238 631 D C -1.437 174.818 176.300 -0.074 0.000 1.248 631 D CA -0.593 53.286 54.000 -0.201 0.000 0.903 631 D CB 0.701 41.466 40.800 -0.058 0.000 1.544 631 D HN 0.368 nan 8.370 nan 0.000 0.543 632 Y N 1.496 121.876 120.300 0.134 0.000 2.720 632 Y HA 0.301 4.851 4.550 -0.000 0.000 0.268 632 Y C 0.466 176.424 175.900 0.097 0.000 1.142 632 Y CA -0.615 57.560 58.100 0.126 0.000 1.193 632 Y CB 0.191 38.761 38.460 0.183 0.000 1.176 632 Y HN 0.224 nan 8.280 nan 0.000 0.542 633 T N 1.537 116.218 114.554 0.211 0.000 2.851 633 T HA 0.122 4.472 4.350 0.000 0.000 0.298 633 T C 0.193 174.997 174.700 0.173 0.000 0.977 633 T CA -0.514 61.678 62.100 0.154 0.000 1.126 633 T CB 0.801 69.747 68.868 0.130 0.000 0.916 633 T HN 0.178 nan 8.240 nan 0.000 0.529 634 K N 2.655 123.105 120.400 0.083 0.000 2.322 634 K HA 0.187 4.507 4.320 0.000 0.000 0.283 634 K C -0.148 176.472 176.600 0.032 0.000 1.042 634 K CA -0.321 55.966 56.287 -0.001 0.000 0.958 634 K CB 0.420 32.686 32.500 -0.391 0.000 0.984 634 K HN 0.617 nan 8.250 nan 0.000 0.473 635 H N 0.000 119.067 119.070 -0.005 0.000 2.539 635 H HA 0.000 4.556 4.556 0.000 0.000 0.296 635 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 635 H CB 0.000 29.779 29.762 0.029 0.000 1.292 635 H HN 0.000 nan 8.280 nan 0.000 0.496