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 2xm9_1_A DATA FIRST_RESID 211 DATA SEQUENCE VYPKALRDEY IMSKTLGSXX XGEVKLAFER KTCKKVAIKI ISKXXXXXXX DATA SEQUENCE XXXXXPALNV ETEIEILKKL NHPCIIKIKN FFDAEDYYIV LELMEGGELF DATA SEQUENCE DKVVGNKRLK EATCKLYFYQ MLLAVQYLHE NGIIHRDLKP ENVLLSSQEE DATA SEQUENCE DCLIKITDFG HSKILGETSL MRTLCGTPTY LAPEVLVSVG TAGYNRAVDC DATA SEQUENCE WSLGVILFIC LSGYPPFSEH RTQVSLKDQI TSGKYNFIPE VWAEVSEKAL DATA SEQUENCE DLVKKLLVVD PKARFTTEEA LRHPWLQDED MKRKFQDLLS EENESTALPQ DATA SEQUENCE VL 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 175.962 176.094 -0.219 0.000 1.182 211 V CA 0.000 62.195 62.300 -0.175 0.000 1.235 211 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 212 Y N 1.313 121.573 120.300 -0.066 0.000 2.301 212 Y HA 0.679 5.228 4.550 -0.002 0.000 0.328 212 Y C -1.910 173.860 175.900 -0.215 0.000 1.242 212 Y CA -1.581 56.422 58.100 -0.162 0.000 1.323 212 Y CB 0.687 39.013 38.460 -0.222 0.000 1.266 212 Y HN 0.509 nan 8.280 nan 0.000 0.527 213 P HA -0.011 nan 4.420 nan 0.000 0.268 213 P C 0.392 177.577 177.300 -0.192 0.000 1.208 213 P CA -0.221 62.770 63.100 -0.181 0.000 0.777 213 P CB 0.817 32.354 31.700 -0.271 0.000 0.875 214 K N 1.919 122.244 120.400 -0.125 0.000 2.097 214 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 214 K C 1.764 178.280 176.600 -0.140 0.000 1.049 214 K CA 1.575 57.800 56.287 -0.102 0.000 0.933 214 K CB -0.470 31.996 32.500 -0.057 0.000 0.717 214 K HN 0.501 nan 8.250 nan 0.000 0.442 215 A N 1.144 123.867 122.820 -0.163 0.000 1.930 215 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 215 A C 1.981 179.303 177.584 -0.436 0.000 1.175 215 A CA 1.048 52.997 52.037 -0.146 0.000 0.627 215 A CB -0.465 18.553 19.000 0.031 0.000 0.815 215 A HN 0.346 nan 8.150 nan 0.000 0.443 216 L N -0.106 120.601 121.223 -0.860 0.000 1.994 216 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 216 L C 2.432 179.088 176.870 -0.357 0.000 1.071 216 L CA 1.939 56.164 54.840 -1.026 0.000 0.745 216 L CB -0.617 40.803 42.059 -1.065 0.000 0.892 216 L HN 0.318 nan 8.230 nan 0.000 0.431 217 R N -0.457 119.877 120.500 -0.278 0.000 2.105 217 R HA -0.220 4.118 4.340 -0.002 0.000 0.239 217 R C 2.012 178.253 176.300 -0.097 0.000 1.135 217 R CA 1.670 57.684 56.100 -0.143 0.000 0.967 217 R CB -0.659 29.585 30.300 -0.093 0.000 0.861 217 R HN 0.531 nan 8.270 nan 0.000 0.442 218 D N 0.213 120.551 120.400 -0.104 0.000 2.190 218 D HA -0.184 4.455 4.640 -0.002 0.000 0.200 218 D C 1.384 177.624 176.300 -0.100 0.000 0.992 218 D CA 1.325 55.280 54.000 -0.075 0.000 0.854 218 D CB 0.224 40.995 40.800 -0.049 0.000 0.936 218 D HN 0.266 nan 8.370 nan 0.000 0.462 219 E N -2.361 117.755 120.200 -0.140 0.000 2.465 219 E HA 0.097 4.445 4.350 -0.002 0.000 0.209 219 E C -0.602 175.616 176.600 -0.636 0.000 0.951 219 E CA -0.092 56.088 56.400 -0.367 0.000 0.997 219 E CB 0.840 30.284 29.700 -0.427 0.000 1.025 219 E HN 0.283 nan 8.360 nan 0.000 0.500 220 Y N -0.379 119.884 120.300 -0.061 0.000 2.504 220 Y HA 0.413 4.962 4.550 -0.002 0.000 0.344 220 Y C -0.397 175.462 175.900 -0.068 0.000 1.023 220 Y CA -0.887 57.184 58.100 -0.049 0.000 1.020 220 Y CB 1.393 39.800 38.460 -0.088 0.000 1.282 220 Y HN -0.182 nan 8.280 nan 0.000 0.454 221 I N 4.513 125.183 120.570 0.165 0.000 2.304 221 I HA 0.221 4.390 4.170 -0.002 0.000 0.291 221 I C -0.342 175.838 176.117 0.104 0.000 1.018 221 I CA -0.394 60.980 61.300 0.124 0.000 1.260 221 I CB 0.546 38.651 38.000 0.176 0.000 1.390 221 I HN 0.437 nan 8.210 nan 0.000 0.475 222 M N 4.397 123.954 119.600 -0.073 0.000 2.241 222 M HA 0.290 4.768 4.480 -0.002 0.000 0.335 222 M C 0.257 176.559 176.300 0.002 0.000 1.122 222 M CA 0.518 55.709 55.300 -0.181 0.000 1.164 222 M CB 1.191 33.423 32.600 -0.614 0.000 1.459 222 M HN 0.608 nan 8.290 nan 0.000 0.461 223 S N 0.003 115.698 115.700 -0.008 0.000 3.144 223 S HA 0.713 5.182 4.470 -0.002 0.000 0.325 223 S C -0.312 174.319 174.600 0.051 0.000 1.161 223 S CA -0.257 57.982 58.200 0.064 0.000 0.920 223 S CB 0.907 64.145 63.200 0.063 0.000 1.340 223 S HN 0.723 nan 8.310 nan 0.000 0.681 224 K N 0.585 121.017 120.400 0.053 0.000 2.344 224 K HA 0.453 4.772 4.320 -0.002 0.000 0.260 224 K C 0.236 176.858 176.600 0.037 0.000 0.988 224 K CA 0.459 56.777 56.287 0.052 0.000 0.909 224 K CB -1.047 31.483 32.500 0.050 0.000 0.968 224 K HN 0.632 nan 8.250 nan 0.000 0.505 225 T N 1.463 116.044 114.554 0.046 0.000 2.910 225 T HA 0.408 4.757 4.350 -0.002 0.000 0.293 225 T C 1.330 176.046 174.700 0.026 0.000 1.015 225 T CA -0.256 61.867 62.100 0.039 0.000 1.094 225 T CB 0.521 69.416 68.868 0.044 0.000 0.968 225 T HN 0.475 nan 8.240 nan 0.000 0.521 226 L N 0.909 122.144 121.223 0.020 0.000 2.515 226 L HA 0.481 4.820 4.340 -0.002 0.000 0.202 226 L C 1.286 178.168 176.870 0.021 0.000 1.056 226 L CA -0.022 54.828 54.840 0.016 0.000 0.847 226 L CB 0.108 42.170 42.059 0.005 0.000 1.131 226 L HN 0.770 nan 8.230 nan 0.000 0.484 227 G N -1.291 107.519 108.800 0.017 0.000 2.649 227 G HA2 0.602 4.561 3.960 -0.002 0.000 0.290 227 G HA3 0.602 4.561 3.960 -0.002 0.000 0.290 227 G C -1.536 173.366 174.900 0.004 0.000 1.426 227 G CA -0.175 44.931 45.100 0.011 0.000 0.794 227 G HN -0.131 nan 8.290 nan 0.000 0.483 233 E N -1.271 118.927 120.200 -0.003 0.000 2.263 233 E HA 0.680 5.029 4.350 -0.002 0.000 0.264 233 E C -1.446 175.165 176.600 0.018 0.000 0.923 233 E CA -0.744 55.661 56.400 0.009 0.000 0.802 233 E CB 2.569 32.280 29.700 0.019 0.000 1.228 233 E HN 0.303 nan 8.360 nan 0.000 0.417 234 V N 3.337 123.265 119.914 0.023 0.000 2.525 234 V HA 0.365 4.484 4.120 -0.002 0.000 0.299 234 V C -0.565 175.544 176.094 0.024 0.000 1.034 234 V CA -0.773 61.541 62.300 0.023 0.000 0.863 234 V CB 1.717 33.548 31.823 0.014 0.000 0.999 234 V HN 0.590 nan 8.190 nan 0.000 0.423 235 K N 3.115 123.530 120.400 0.025 0.000 2.156 235 K HA 0.616 4.935 4.320 -0.002 0.000 0.250 235 K C -0.818 175.752 176.600 -0.052 0.000 0.955 235 K CA -1.005 55.287 56.287 0.008 0.000 0.855 235 K CB 2.592 35.118 32.500 0.043 0.000 1.101 235 K HN 0.471 nan 8.250 nan 0.000 0.434 236 L N 1.629 122.804 121.223 -0.080 0.000 2.397 236 L HA 0.416 4.755 4.340 -0.002 0.000 0.271 236 L C -0.764 175.951 176.870 -0.258 0.000 1.148 236 L CA 0.639 55.373 54.840 -0.178 0.000 0.825 236 L CB 0.821 42.768 42.059 -0.186 0.000 1.117 236 L HN 0.793 nan 8.230 nan 0.000 0.456 237 A N 3.719 126.313 122.820 -0.377 0.000 2.609 237 A HA 0.762 5.081 4.320 -0.002 0.000 0.291 237 A C -1.653 175.625 177.584 -0.510 0.000 1.096 237 A CA -0.557 51.261 52.037 -0.365 0.000 0.684 237 A CB 0.830 19.720 19.000 -0.182 0.000 1.282 237 A HN 0.529 nan 8.150 nan 0.000 0.412 238 F N 0.674 120.679 119.950 0.093 0.000 2.444 238 F HA 0.475 5.001 4.527 -0.002 0.000 0.342 238 F C 0.573 176.470 175.800 0.163 0.000 1.121 238 F CA -0.319 57.743 58.000 0.103 0.000 0.997 238 F CB 1.923 40.950 39.000 0.046 0.000 1.130 238 F HN 0.683 nan 8.300 nan 0.000 0.454 239 E N 3.661 124.045 120.200 0.307 0.000 2.257 239 E HA 0.149 4.498 4.350 -0.002 0.000 0.278 239 E C 0.829 177.430 176.600 0.002 0.000 1.049 239 E CA -0.208 56.247 56.400 0.092 0.000 0.876 239 E CB 0.723 30.489 29.700 0.109 0.000 1.035 239 E HN 0.673 nan 8.360 nan 0.000 0.419 240 R N 3.451 123.880 120.500 -0.119 0.000 2.083 240 R HA -0.183 4.155 4.340 -0.002 0.000 0.237 240 R C 2.156 178.421 176.300 -0.058 0.000 1.137 240 R CA 1.625 57.681 56.100 -0.073 0.000 0.951 240 R CB -0.129 30.108 30.300 -0.105 0.000 0.851 240 R HN 0.475 nan 8.270 nan 0.000 0.434 241 K N 0.184 120.534 120.400 -0.084 0.000 2.103 241 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 241 K C 1.641 178.229 176.600 -0.020 0.000 1.048 241 K CA 1.971 58.228 56.287 -0.051 0.000 0.930 241 K CB 0.107 32.572 32.500 -0.057 0.000 0.716 241 K HN 0.358 nan 8.250 nan 0.000 0.444 242 T N -4.443 110.111 114.554 -0.001 0.000 2.959 242 T HA 0.087 4.436 4.350 -0.002 0.000 0.254 242 T C 1.003 175.727 174.700 0.040 0.000 1.003 242 T CA 0.246 62.359 62.100 0.021 0.000 0.950 242 T CB -0.197 68.693 68.868 0.035 0.000 1.090 242 T HN 0.315 nan 8.240 nan 0.000 0.503 243 C N 1.760 121.093 119.300 0.055 0.000 4.326 243 C HA -0.102 4.357 4.460 -0.002 0.000 0.284 243 C C 0.375 175.461 174.990 0.160 0.000 1.419 243 C CA 0.270 59.336 59.018 0.081 0.000 1.920 243 C CB -2.191 25.560 27.740 0.018 0.000 1.306 243 C HN 0.522 nan 8.230 nan 0.000 0.786 244 K N 0.794 121.292 120.400 0.163 0.000 2.098 244 K HA 0.488 4.807 4.320 -0.002 0.000 0.258 244 K C 0.152 176.869 176.600 0.196 0.000 0.973 244 K CA -0.180 56.205 56.287 0.163 0.000 0.898 244 K CB 0.815 33.375 32.500 0.100 0.000 1.057 244 K HN 0.424 nan 8.250 nan 0.000 0.447 245 K N 0.895 121.373 120.400 0.130 0.000 2.298 245 K HA 0.231 4.550 4.320 -0.002 0.000 0.280 245 K C 0.205 176.781 176.600 -0.039 0.000 1.032 245 K CA -0.438 55.823 56.287 -0.044 0.000 0.958 245 K CB 0.787 33.239 32.500 -0.080 0.000 0.978 245 K HN 0.418 nan 8.250 nan 0.000 0.472 246 V N -1.439 118.416 119.914 -0.097 0.000 3.141 246 V HA 0.880 4.999 4.120 -0.002 0.000 0.312 246 V C -0.935 175.097 176.094 -0.102 0.000 1.157 246 V CA -1.281 60.989 62.300 -0.049 0.000 1.041 246 V CB 1.821 33.654 31.823 0.015 0.000 1.071 246 V HN 0.755 nan 8.190 nan 0.000 0.441 247 A N 1.773 124.553 122.820 -0.066 0.000 2.324 247 A HA 0.911 5.230 4.320 -0.002 0.000 0.330 247 A C -0.654 176.893 177.584 -0.061 0.000 1.165 247 A CA -0.705 51.294 52.037 -0.063 0.000 0.813 247 A CB 0.775 19.758 19.000 -0.028 0.000 1.197 247 A HN 0.896 nan 8.150 nan 0.000 0.484 248 I N 2.145 122.684 120.570 -0.052 0.000 2.411 248 I HA 0.279 4.448 4.170 -0.002 0.000 0.284 248 I C 0.033 176.179 176.117 0.049 0.000 1.012 248 I CA -0.379 60.915 61.300 -0.010 0.000 1.119 248 I CB 1.774 39.746 38.000 -0.047 0.000 1.261 248 I HN 0.651 nan 8.210 nan 0.000 0.448 249 K N 7.723 128.163 120.400 0.067 0.000 2.276 249 K HA 0.519 4.838 4.320 -0.002 0.000 0.285 249 K C -0.823 175.803 176.600 0.043 0.000 1.062 249 K CA -0.417 55.903 56.287 0.054 0.000 0.918 249 K CB 0.729 33.260 32.500 0.052 0.000 1.055 249 K HN 0.555 nan 8.250 nan 0.000 0.477 250 I N 6.863 127.423 120.570 -0.017 0.000 2.307 250 I HA 0.275 4.444 4.170 -0.002 0.000 0.289 250 I C -0.235 175.825 176.117 -0.095 0.000 1.021 250 I CA -0.643 60.555 61.300 -0.171 0.000 1.224 250 I CB 1.006 38.900 38.000 -0.176 0.000 1.376 250 I HN 0.396 nan 8.210 nan 0.000 0.470 251 I N 5.645 126.185 120.570 -0.049 0.000 2.359 251 I HA 0.375 4.544 4.170 -0.002 0.000 0.284 251 I C 1.046 177.221 176.117 0.097 0.000 1.018 251 I CA -0.169 61.162 61.300 0.053 0.000 1.173 251 I CB 1.215 39.281 38.000 0.110 0.000 1.326 251 I HN 0.722 nan 8.210 nan 0.000 0.462 252 S N 6.469 122.187 115.700 0.030 0.000 2.572 252 S HA 0.324 4.793 4.470 -0.002 0.000 0.267 252 S C 0.355 175.005 174.600 0.083 0.000 1.361 252 S CA 0.228 58.436 58.200 0.014 0.000 1.009 252 S CB 0.505 63.704 63.200 -0.002 0.000 0.888 252 S HN 0.622 nan 8.310 nan 0.000 0.553 267 A N 0.553 123.386 122.820 0.021 0.000 1.978 267 A HA 0.125 4.444 4.320 -0.002 0.000 0.220 267 A C 2.449 179.965 177.584 -0.114 0.000 1.170 267 A CA 2.748 54.748 52.037 -0.063 0.000 0.636 267 A CB -1.256 17.810 19.000 0.111 0.000 0.810 267 A HN 0.311 nan 8.150 nan 0.000 0.448 268 L N -0.484 120.704 121.223 -0.059 0.000 2.005 268 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 268 L C 2.283 179.100 176.870 -0.087 0.000 1.072 268 L CA 2.772 57.578 54.840 -0.057 0.000 0.744 268 L CB -2.062 39.983 42.059 -0.024 0.000 0.895 268 L HN 0.519 nan 8.230 nan 0.000 0.433 269 N N 0.275 118.927 118.700 -0.081 0.000 2.061 269 N HA -0.164 4.575 4.740 -0.002 0.000 0.193 269 N C 1.838 177.254 175.510 -0.158 0.000 1.030 269 N CA 1.756 54.749 53.050 -0.094 0.000 0.856 269 N CB -0.749 37.691 38.487 -0.078 0.000 1.023 269 N HN 0.467 nan 8.380 nan 0.000 0.424 270 V N 1.301 121.068 119.914 -0.244 0.000 2.307 270 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 270 V C 2.709 178.601 176.094 -0.337 0.000 1.045 270 V CA 2.441 64.532 62.300 -0.349 0.000 1.024 270 V CB -1.235 30.189 31.823 -0.664 0.000 0.651 270 V HN 0.514 nan 8.190 nan 0.000 0.449 271 E N 0.521 120.548 120.200 -0.289 0.000 2.153 271 E HA -0.299 4.050 4.350 -0.002 0.000 0.194 271 E C 2.237 178.723 176.600 -0.190 0.000 0.988 271 E CA 2.119 58.375 56.400 -0.239 0.000 0.811 271 E CB -1.128 28.485 29.700 -0.145 0.000 0.746 271 E HN 0.866 nan 8.360 nan 0.000 0.466 272 T N -2.086 112.380 114.554 -0.147 0.000 2.851 272 T HA -0.052 4.297 4.350 -0.002 0.000 0.262 272 T C 2.037 176.669 174.700 -0.113 0.000 1.043 272 T CA 1.365 63.401 62.100 -0.106 0.000 1.140 272 T CB -0.023 68.806 68.868 -0.064 0.000 0.872 272 T HN 0.522 nan 8.240 nan 0.000 0.446 273 E N 0.783 120.912 120.200 -0.118 0.000 2.085 273 E HA -0.107 4.241 4.350 -0.002 0.000 0.194 273 E C 2.123 178.623 176.600 -0.166 0.000 0.994 273 E CA 1.284 57.627 56.400 -0.095 0.000 0.801 273 E CB -0.369 29.291 29.700 -0.067 0.000 0.743 273 E HN 0.643 nan 8.360 nan 0.000 0.453 274 I N 0.900 121.333 120.570 -0.229 0.000 2.202 274 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 274 I C 2.897 178.884 176.117 -0.217 0.000 1.091 274 I CA 1.737 62.870 61.300 -0.279 0.000 1.368 274 I CB -0.495 37.210 38.000 -0.492 0.000 1.058 274 I HN 0.293 nan 8.210 nan 0.000 0.410 275 E N 1.016 121.102 120.200 -0.190 0.000 2.110 275 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 275 E C 1.970 178.493 176.600 -0.128 0.000 0.988 275 E CA 1.418 57.734 56.400 -0.140 0.000 0.804 275 E CB -0.822 28.809 29.700 -0.114 0.000 0.745 275 E HN 0.514 nan 8.360 nan 0.000 0.458 276 I N -0.022 120.461 120.570 -0.145 0.000 2.133 276 I HA -0.168 4.001 4.170 -0.002 0.000 0.238 276 I C 2.779 178.765 176.117 -0.218 0.000 1.074 276 I CA 1.110 62.310 61.300 -0.167 0.000 1.342 276 I CB -0.290 37.600 38.000 -0.182 0.000 1.053 276 I HN 0.236 nan 8.210 nan 0.000 0.404 277 L N 0.557 121.620 121.223 -0.267 0.000 2.131 277 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 277 L C 2.454 179.237 176.870 -0.145 0.000 1.092 277 L CA 1.380 56.065 54.840 -0.258 0.000 0.759 277 L CB -0.534 41.384 42.059 -0.234 0.000 0.903 277 L HN 0.233 nan 8.230 nan 0.000 0.435 278 K N 0.021 120.347 120.400 -0.124 0.000 2.148 278 K HA -0.143 4.176 4.320 -0.002 0.000 0.204 278 K C 2.252 178.817 176.600 -0.058 0.000 1.050 278 K CA 1.499 57.736 56.287 -0.082 0.000 0.942 278 K CB -0.008 32.442 32.500 -0.084 0.000 0.724 278 K HN 0.201 nan 8.250 nan 0.000 0.446 279 K N 0.285 120.647 120.400 -0.064 0.000 2.379 279 K HA 0.184 4.503 4.320 -0.002 0.000 0.194 279 K C 0.593 177.193 176.600 0.001 0.000 1.031 279 K CA 0.046 56.312 56.287 -0.035 0.000 1.037 279 K CB -0.468 32.005 32.500 -0.045 0.000 0.824 279 K HN 0.054 nan 8.250 nan 0.000 0.516 280 L N 1.929 123.150 121.223 -0.003 0.000 2.357 280 L HA 0.495 4.834 4.340 -0.002 0.000 0.273 280 L C -0.458 176.473 176.870 0.101 0.000 1.080 280 L CA -0.781 54.123 54.840 0.107 0.000 0.803 280 L CB 1.310 43.405 42.059 0.060 0.000 1.174 280 L HN 0.311 nan 8.230 nan 0.000 0.443 281 N N 1.829 120.633 118.700 0.173 0.000 2.685 281 N HA 0.229 4.968 4.740 -0.002 0.000 0.252 281 N C -1.415 173.993 175.510 -0.169 0.000 1.261 281 N CA -0.321 52.737 53.050 0.013 0.000 0.768 281 N CB 0.437 38.946 38.487 0.036 0.000 1.304 281 N HN 0.556 nan 8.380 nan 0.000 0.536 282 H N 2.266 121.137 119.070 -0.333 0.000 2.974 282 H HA 0.362 4.917 4.556 -0.002 0.000 0.366 282 H C -2.254 172.951 175.328 -0.205 0.000 1.155 282 H CA -1.448 54.328 56.048 -0.453 0.000 1.186 282 H CB 2.575 31.805 29.762 -0.886 0.000 1.799 282 H HN 0.177 nan 8.280 nan 0.000 0.541 283 P HA -0.059 nan 4.420 nan 0.000 0.221 283 P C 0.640 177.960 177.300 0.033 0.000 1.145 283 P CA 1.113 64.100 63.100 -0.188 0.000 0.795 283 P CB 0.218 31.778 31.700 -0.234 0.000 0.775 284 C N -1.417 118.037 119.300 0.257 0.000 2.881 284 C HA 0.326 4.785 4.460 -0.002 0.000 0.290 284 C C 0.523 175.616 174.990 0.171 0.000 1.362 284 C CA -0.465 58.684 59.018 0.218 0.000 1.757 284 C CB -0.752 27.105 27.740 0.195 0.000 2.265 284 C HN 0.084 nan 8.230 nan 0.000 0.600 285 I N 1.375 122.047 120.570 0.171 0.000 2.433 285 I HA 0.323 4.492 4.170 -0.002 0.000 0.292 285 I C 0.024 176.198 176.117 0.095 0.000 1.001 285 I CA -0.903 60.489 61.300 0.154 0.000 1.119 285 I CB 0.998 39.070 38.000 0.120 0.000 1.289 285 I HN -0.012 nan 8.210 nan 0.000 0.438 286 I N 6.948 127.593 120.570 0.125 0.000 2.683 286 I HA -0.052 4.117 4.170 -0.002 0.000 0.286 286 I C 0.434 176.559 176.117 0.014 0.000 1.175 286 I CA 0.587 61.932 61.300 0.076 0.000 1.429 286 I CB 0.043 38.111 38.000 0.113 0.000 1.371 286 I HN 0.459 nan 8.210 nan 0.000 0.569 287 K N 7.648 128.052 120.400 0.006 0.000 2.138 287 K HA 0.452 4.770 4.320 -0.002 0.000 0.263 287 K C -0.423 176.174 176.600 -0.005 0.000 0.965 287 K CA -0.780 55.499 56.287 -0.013 0.000 0.868 287 K CB 1.784 34.279 32.500 -0.009 0.000 1.083 287 K HN 0.578 nan 8.250 nan 0.000 0.443 288 I N 2.165 122.724 120.570 -0.018 0.000 2.440 288 I HA 0.063 4.231 4.170 -0.002 0.000 0.294 288 I C 0.429 176.554 176.117 0.014 0.000 0.995 288 I CA 0.006 61.304 61.300 -0.002 0.000 1.306 288 I CB 0.839 38.824 38.000 -0.024 0.000 1.407 288 I HN 0.652 nan 8.210 nan 0.000 0.501 289 K N 3.883 124.305 120.400 0.037 0.000 2.329 289 K HA 0.237 4.555 4.320 -0.002 0.000 0.198 289 K C -0.033 176.609 176.600 0.070 0.000 1.085 289 K CA -0.024 56.298 56.287 0.058 0.000 0.961 289 K CB 0.358 32.908 32.500 0.084 0.000 0.971 289 K HN 0.549 nan 8.250 nan 0.000 0.502 290 N N -0.766 117.974 118.700 0.067 0.000 2.859 290 N HA 0.247 4.986 4.740 -0.002 0.000 0.250 290 N C -2.099 173.431 175.510 0.034 0.000 1.341 290 N CA -0.607 52.456 53.050 0.021 0.000 0.881 290 N CB 1.498 40.037 38.487 0.088 0.000 1.516 290 N HN -0.073 nan 8.380 nan 0.000 0.503 291 F N 1.433 121.184 119.950 -0.331 0.000 2.578 291 F HA 0.707 5.233 4.527 -0.002 0.000 0.311 291 F C -1.712 173.785 175.800 -0.505 0.000 1.094 291 F CA -0.667 57.192 58.000 -0.235 0.000 0.923 291 F CB 1.153 40.094 39.000 -0.097 0.000 1.230 291 F HN 0.347 nan 8.300 nan 0.000 0.450 292 F N 4.169 123.665 119.950 -0.756 0.000 2.499 292 F HA 0.259 4.785 4.527 -0.002 0.000 0.333 292 F C -0.584 174.726 175.800 -0.815 0.000 1.138 292 F CA -0.838 56.798 58.000 -0.607 0.000 0.945 292 F CB 1.349 40.235 39.000 -0.190 0.000 1.181 292 F HN 0.337 nan 8.300 nan 0.000 0.435 293 D N 3.383 123.465 120.400 -0.529 0.000 2.428 293 D HA 0.633 5.272 4.640 -0.002 0.000 0.221 293 D C -0.473 175.789 176.300 -0.063 0.000 1.123 293 D CA 0.378 54.255 54.000 -0.206 0.000 0.869 293 D CB 1.008 41.837 40.800 0.049 0.000 1.032 293 D HN 0.646 nan 8.370 nan 0.000 0.506 294 A N 2.733 125.510 122.820 -0.071 0.000 3.886 294 A HA 0.622 4.941 4.320 -0.002 0.000 0.217 294 A C 1.307 178.848 177.584 -0.072 0.000 0.876 294 A CA 0.386 52.413 52.037 -0.017 0.000 0.726 294 A CB -0.459 18.582 19.000 0.070 0.000 1.479 294 A HN 0.256 nan 8.150 nan 0.000 0.792 295 E N -0.481 119.712 120.200 -0.010 0.000 2.209 295 E HA 0.082 4.431 4.350 -0.002 0.000 0.196 295 E C 0.050 176.596 176.600 -0.089 0.000 0.993 295 E CA 1.821 58.199 56.400 -0.036 0.000 0.819 295 E CB -0.443 29.258 29.700 0.000 0.000 0.745 295 E HN 0.553 nan 8.360 nan 0.000 0.477 296 D N -3.185 117.175 120.400 -0.067 0.000 2.592 296 D HA 0.455 5.094 4.640 -0.002 0.000 0.263 296 D C -1.191 174.915 176.300 -0.322 0.000 1.132 296 D CA -0.772 53.083 54.000 -0.241 0.000 0.996 296 D CB 0.644 41.292 40.800 -0.254 0.000 1.442 296 D HN 0.276 nan 8.370 nan 0.000 0.486 297 Y N 0.164 120.384 120.300 -0.134 0.000 2.316 297 Y HA 0.373 4.922 4.550 -0.002 0.000 0.331 297 Y C -0.365 175.390 175.900 -0.242 0.000 1.083 297 Y CA -0.216 57.868 58.100 -0.026 0.000 1.206 297 Y CB 0.753 39.300 38.460 0.145 0.000 1.195 297 Y HN 0.121 nan 8.280 nan 0.000 0.497 298 Y N 3.746 124.178 120.300 0.220 0.000 2.332 298 Y HA 0.480 5.029 4.550 -0.002 0.000 0.326 298 Y C -0.470 175.594 175.900 0.274 0.000 0.978 298 Y CA -0.845 57.378 58.100 0.204 0.000 1.205 298 Y CB 0.968 39.531 38.460 0.171 0.000 1.131 298 Y HN 0.384 nan 8.280 nan 0.000 0.462 299 I N 4.349 125.133 120.570 0.357 0.000 2.354 299 I HA 0.390 4.559 4.170 -0.002 0.000 0.292 299 I C -0.737 175.479 176.117 0.165 0.000 0.989 299 I CA -1.103 60.380 61.300 0.306 0.000 1.188 299 I CB 1.496 39.629 38.000 0.222 0.000 1.342 299 I HN 0.214 nan 8.210 nan 0.000 0.457 300 V N 7.157 127.142 119.914 0.118 0.000 2.333 300 V HA 0.367 4.486 4.120 -0.002 0.000 0.274 300 V C 0.069 176.179 176.094 0.027 0.000 1.028 300 V CA -0.471 61.837 62.300 0.012 0.000 0.851 300 V CB 1.100 32.883 31.823 -0.067 0.000 1.000 300 V HN 0.397 nan 8.190 nan 0.000 0.456 301 L N 3.851 125.082 121.223 0.014 0.000 2.319 301 L HA 0.557 4.896 4.340 -0.002 0.000 0.267 301 L C 0.577 177.456 176.870 0.014 0.000 1.011 301 L CA -0.779 54.073 54.840 0.021 0.000 0.818 301 L CB 1.803 43.879 42.059 0.027 0.000 1.316 301 L HN 0.816 nan 8.230 nan 0.000 0.432 302 E N 0.776 120.988 120.200 0.020 0.000 2.442 302 E HA 0.156 4.505 4.350 -0.002 0.000 0.262 302 E C -0.608 175.998 176.600 0.009 0.000 1.004 302 E CA -0.506 55.905 56.400 0.018 0.000 0.928 302 E CB 0.757 30.468 29.700 0.018 0.000 0.937 302 E HN 0.303 nan 8.360 nan 0.000 0.446 303 L N 3.316 124.540 121.223 0.001 0.000 2.371 303 L HA 0.218 4.557 4.340 -0.002 0.000 0.272 303 L C -0.536 176.335 176.870 0.002 0.000 1.124 303 L CA -0.179 54.656 54.840 -0.008 0.000 0.816 303 L CB 1.161 43.203 42.059 -0.027 0.000 1.129 303 L HN 0.648 nan 8.230 nan 0.000 0.448 304 M N 4.718 124.320 119.600 0.003 0.000 2.060 304 M HA 0.268 4.747 4.480 -0.002 0.000 0.342 304 M C 0.862 177.166 176.300 0.008 0.000 1.031 304 M CA -0.014 55.290 55.300 0.007 0.000 0.981 304 M CB 0.895 33.501 32.600 0.009 0.000 1.376 304 M HN 0.668 nan 8.290 nan 0.000 0.397 305 E N 1.658 121.864 120.200 0.010 0.000 2.153 305 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 305 E C 1.669 178.281 176.600 0.020 0.000 0.988 305 E CA 1.289 57.698 56.400 0.015 0.000 0.811 305 E CB 0.289 30.000 29.700 0.020 0.000 0.746 305 E HN 0.940 nan 8.360 nan 0.000 0.466 306 G N 0.867 109.678 108.800 0.019 0.000 2.598 306 G HA2 0.111 4.070 3.960 -0.002 0.000 0.215 306 G HA3 0.111 4.070 3.960 -0.002 0.000 0.215 306 G C 0.855 175.770 174.900 0.026 0.000 1.131 306 G CA 0.485 45.599 45.100 0.024 0.000 0.785 306 G HN 0.488 nan 8.290 nan 0.000 0.539 307 G N -0.163 108.651 108.800 0.023 0.000 2.642 307 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.231 307 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.231 307 G C -0.349 174.573 174.900 0.037 0.000 1.338 307 G CA -0.243 44.877 45.100 0.034 0.000 0.883 307 G HN 0.494 nan 8.290 nan 0.000 0.570 308 E N -0.223 120.018 120.200 0.067 0.000 2.354 308 E HA 0.358 4.707 4.350 -0.002 0.000 0.269 308 E C 1.413 178.076 176.600 0.106 0.000 1.036 308 E CA -0.398 56.058 56.400 0.092 0.000 0.876 308 E CB 1.485 31.271 29.700 0.143 0.000 1.009 308 E HN 0.548 nan 8.360 nan 0.000 0.416 309 L N 4.140 125.414 121.223 0.085 0.000 2.187 309 L HA -0.161 4.178 4.340 -0.002 0.000 0.213 309 L C 1.666 178.617 176.870 0.135 0.000 1.100 309 L CA 1.497 56.389 54.840 0.087 0.000 0.765 309 L CB -0.465 41.634 42.059 0.067 0.000 0.904 309 L HN 0.688 nan 8.230 nan 0.000 0.437 310 F N 0.760 120.727 119.950 0.029 0.000 2.063 310 F HA -0.318 4.208 4.527 -0.002 0.000 0.298 310 F C 2.170 177.990 175.800 0.034 0.000 1.109 310 F CA 2.298 60.317 58.000 0.033 0.000 1.212 310 F CB -0.504 38.513 39.000 0.029 0.000 0.973 310 F HN 0.234 nan 8.300 nan 0.000 0.480 311 D N 0.268 120.721 120.400 0.088 0.000 2.221 311 D HA -0.158 4.481 4.640 -0.002 0.000 0.204 311 D C 1.893 178.147 176.300 -0.077 0.000 0.982 311 D CA 1.016 55.005 54.000 -0.019 0.000 0.857 311 D CB -0.276 40.576 40.800 0.087 0.000 0.934 311 D HN 0.390 nan 8.370 nan 0.000 0.475 312 K N 0.570 120.951 120.400 -0.032 0.000 2.459 312 K HA 0.022 4.341 4.320 -0.002 0.000 0.193 312 K C 1.652 178.214 176.600 -0.062 0.000 1.030 312 K CA 0.262 56.543 56.287 -0.011 0.000 1.026 312 K CB 0.876 33.421 32.500 0.076 0.000 0.809 312 K HN 0.226 nan 8.250 nan 0.000 0.504 313 V N -2.385 117.440 119.914 -0.148 0.000 3.398 313 V HA 0.136 4.255 4.120 -0.002 0.000 0.298 313 V C 0.654 176.606 176.094 -0.236 0.000 1.496 313 V CA -0.622 61.585 62.300 -0.155 0.000 1.044 313 V CB -0.123 31.639 31.823 -0.102 0.000 0.880 313 V HN -0.090 nan 8.190 nan 0.000 0.443 314 V N -0.873 118.816 119.914 -0.374 0.000 2.953 314 V HA 0.862 4.981 4.120 -0.002 0.000 0.304 314 V C 1.370 177.350 176.094 -0.190 0.000 1.073 314 V CA 0.415 62.489 62.300 -0.376 0.000 1.064 314 V CB 0.240 31.722 31.823 -0.569 0.000 1.047 314 V HN 1.593 nan 8.190 nan 0.000 0.478 315 G N 2.403 111.124 108.800 -0.132 0.000 2.273 315 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.280 315 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.280 315 G C 0.293 175.145 174.900 -0.080 0.000 1.047 315 G CA 0.652 45.702 45.100 -0.084 0.000 0.869 315 G HN 1.738 nan 8.290 nan 0.000 0.502 316 N N -1.747 116.905 118.700 -0.081 0.000 2.713 316 N HA -0.182 4.557 4.740 -0.002 0.000 0.251 316 N C 0.763 176.226 175.510 -0.079 0.000 1.117 316 N CA 1.877 54.887 53.050 -0.067 0.000 0.770 316 N CB -0.585 37.863 38.487 -0.065 0.000 1.137 316 N HN 0.901 nan 8.380 nan 0.000 0.566 317 K N 0.328 120.675 120.400 -0.089 0.000 2.469 317 K HA 0.112 4.430 4.320 -0.002 0.000 0.274 317 K C 0.448 176.993 176.600 -0.091 0.000 0.983 317 K CA 0.245 56.482 56.287 -0.084 0.000 0.974 317 K CB 0.374 32.825 32.500 -0.082 0.000 0.913 317 K HN 0.049 nan 8.250 nan 0.000 0.493 318 R N 2.685 123.133 120.500 -0.088 0.000 2.393 318 R HA 0.267 4.606 4.340 -0.002 0.000 0.315 318 R C -1.449 174.796 176.300 -0.092 0.000 0.952 318 R CA -0.662 55.373 56.100 -0.108 0.000 0.842 318 R CB 0.558 30.790 30.300 -0.113 0.000 1.163 318 R HN 0.306 nan 8.270 nan 0.000 0.450 319 L N 4.465 125.629 121.223 -0.098 0.000 2.305 319 L HA 0.353 4.692 4.340 -0.002 0.000 0.281 319 L C -0.004 176.805 176.870 -0.101 0.000 1.085 319 L CA -0.057 54.732 54.840 -0.086 0.000 0.813 319 L CB 1.025 43.042 42.059 -0.070 0.000 1.157 319 L HN 0.593 nan 8.230 nan 0.000 0.436 320 K N 2.240 122.584 120.400 -0.093 0.000 2.401 320 K HA 0.046 4.365 4.320 -0.002 0.000 0.278 320 K C 0.835 177.397 176.600 -0.064 0.000 1.018 320 K CA -0.083 56.157 56.287 -0.078 0.000 0.981 320 K CB 0.640 33.101 32.500 -0.065 0.000 0.933 320 K HN 0.675 nan 8.250 nan 0.000 0.477 321 E N 2.794 122.978 120.200 -0.027 0.000 2.147 321 E HA -0.319 4.030 4.350 -0.002 0.000 0.199 321 E C 1.582 178.229 176.600 0.078 0.000 1.005 321 E CA 1.914 58.348 56.400 0.057 0.000 0.810 321 E CB -0.138 29.623 29.700 0.102 0.000 0.736 321 E HN 0.795 nan 8.360 nan 0.000 0.460 322 A N -0.173 122.643 122.820 -0.007 0.000 2.014 322 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 322 A C 2.307 179.818 177.584 -0.122 0.000 1.163 322 A CA 1.535 53.535 52.037 -0.062 0.000 0.652 322 A CB -0.525 18.436 19.000 -0.066 0.000 0.808 322 A HN 0.347 nan 8.150 nan 0.000 0.449 323 T N -0.673 113.781 114.554 -0.167 0.000 2.777 323 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 323 T C 1.902 176.346 174.700 -0.427 0.000 1.040 323 T CA 1.501 63.380 62.100 -0.369 0.000 1.141 323 T CB -0.671 67.949 68.868 -0.413 0.000 0.868 323 T HN 0.574 nan 8.240 nan 0.000 0.444 324 C N 1.457 120.661 119.300 -0.160 0.000 2.401 324 C HA -0.097 4.362 4.460 -0.002 0.000 0.276 324 C C 2.738 177.861 174.990 0.221 0.000 1.233 324 C CA 0.727 59.786 59.018 0.068 0.000 1.753 324 C CB -0.785 27.055 27.740 0.167 0.000 2.029 324 C HN 0.565 nan 8.230 nan 0.000 0.478 325 K N 0.146 120.585 120.400 0.064 0.000 2.062 325 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 325 K C 2.001 178.576 176.600 -0.040 0.000 1.051 325 K CA 1.049 57.196 56.287 -0.232 0.000 0.941 325 K CB -0.313 31.766 32.500 -0.701 0.000 0.719 325 K HN 0.342 nan 8.250 nan 0.000 0.440 326 L N 0.805 122.007 121.223 -0.035 0.000 2.017 326 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 326 L C 2.060 179.113 176.870 0.305 0.000 1.073 326 L CA 1.774 56.669 54.840 0.091 0.000 0.745 326 L CB -0.774 41.322 42.059 0.063 0.000 0.894 326 L HN 0.203 nan 8.230 nan 0.000 0.432 327 Y N -1.216 119.162 120.300 0.131 0.000 2.145 327 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 327 Y C 2.554 178.552 175.900 0.163 0.000 1.145 327 Y CA 1.227 59.409 58.100 0.137 0.000 1.148 327 Y CB -1.415 37.132 38.460 0.145 0.000 0.981 327 Y HN 0.259 nan 8.280 nan 0.000 0.507 328 F N -0.469 119.640 119.950 0.265 0.000 2.186 328 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 328 F C 2.513 178.397 175.800 0.139 0.000 1.090 328 F CA 0.956 59.080 58.000 0.207 0.000 1.307 328 F CB -0.891 38.299 39.000 0.316 0.000 1.019 328 F HN 0.076 nan 8.300 nan 0.000 0.489 329 Y N 1.235 121.532 120.300 -0.004 0.000 2.165 329 Y HA -0.276 4.273 4.550 -0.002 0.000 0.286 329 Y C 2.395 178.119 175.900 -0.294 0.000 1.155 329 Y CA 2.263 60.254 58.100 -0.182 0.000 1.164 329 Y CB -0.785 37.560 38.460 -0.192 0.000 0.978 329 Y HN 0.212 nan 8.280 nan 0.000 0.513 330 Q N -0.572 119.026 119.800 -0.337 0.000 2.124 330 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 330 Q C 2.354 178.167 176.000 -0.312 0.000 0.977 330 Q CA 1.864 57.418 55.803 -0.415 0.000 0.850 330 Q CB -0.205 28.440 28.738 -0.155 0.000 0.901 330 Q HN 0.559 nan 8.270 nan 0.000 0.429 331 M N 0.215 119.662 119.600 -0.254 0.000 2.117 331 M HA -0.191 4.287 4.480 -0.002 0.000 0.262 331 M C 2.125 178.190 176.300 -0.392 0.000 1.065 331 M CA 1.430 56.567 55.300 -0.273 0.000 1.114 331 M CB -0.271 32.200 32.600 -0.214 0.000 1.361 331 M HN 0.236 nan 8.290 nan 0.000 0.408 332 L N -0.034 120.867 121.223 -0.537 0.000 2.046 332 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 332 L C 2.361 179.006 176.870 -0.374 0.000 1.077 332 L CA 1.149 55.707 54.840 -0.470 0.000 0.747 332 L CB -0.628 41.161 42.059 -0.450 0.000 0.896 332 L HN 0.330 nan 8.230 nan 0.000 0.432 333 L N -0.533 120.422 121.223 -0.447 0.000 2.017 333 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 333 L C 2.910 179.548 176.870 -0.388 0.000 1.073 333 L CA 1.241 55.863 54.840 -0.363 0.000 0.745 333 L CB -0.860 40.976 42.059 -0.371 0.000 0.894 333 L HN 0.249 nan 8.230 nan 0.000 0.432 334 A N -0.152 122.431 122.820 -0.396 0.000 1.865 334 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 334 A C 2.308 179.739 177.584 -0.254 0.000 1.191 334 A CA 2.112 53.908 52.037 -0.401 0.000 0.623 334 A CB -0.953 17.930 19.000 -0.196 0.000 0.826 334 A HN 0.199 nan 8.150 nan 0.000 0.444 335 V N 0.128 119.876 119.914 -0.276 0.000 2.548 335 V HA -0.262 3.857 4.120 -0.002 0.000 0.249 335 V C 2.661 178.473 176.094 -0.470 0.000 1.055 335 V CA 2.097 64.180 62.300 -0.362 0.000 1.065 335 V CB -0.779 30.821 31.823 -0.372 0.000 0.681 335 V HN 0.783 nan 8.190 nan 0.000 0.462 336 Q N -0.514 119.107 119.800 -0.298 0.000 2.084 336 Q HA -0.278 4.061 4.340 -0.002 0.000 0.202 336 Q C 2.248 178.192 176.000 -0.093 0.000 0.978 336 Q CA 2.288 57.986 55.803 -0.175 0.000 0.844 336 Q CB -0.314 28.358 28.738 -0.110 0.000 0.898 336 Q HN 0.739 nan 8.270 nan 0.000 0.426 337 Y N 0.896 121.052 120.300 -0.240 0.000 2.145 337 Y HA -0.229 4.319 4.550 -0.002 0.000 0.286 337 Y C 1.821 177.666 175.900 -0.092 0.000 1.145 337 Y CA 1.700 59.693 58.100 -0.179 0.000 1.148 337 Y CB -0.296 37.952 38.460 -0.353 0.000 0.981 337 Y HN 0.107 nan 8.280 nan 0.000 0.507 338 L N -0.605 120.563 121.223 -0.091 0.000 2.013 338 L HA -0.345 3.994 4.340 -0.002 0.000 0.212 338 L C 2.460 179.337 176.870 0.011 0.000 1.073 338 L CA 2.194 57.007 54.840 -0.046 0.000 0.753 338 L CB -0.969 41.139 42.059 0.081 0.000 0.890 338 L HN 0.428 nan 8.230 nan 0.000 0.432 339 H N -0.710 118.315 119.070 -0.075 0.000 2.357 339 H HA -0.141 4.414 4.556 -0.002 0.000 0.301 339 H C 2.200 177.465 175.328 -0.106 0.000 1.082 339 H CA 0.861 56.866 56.048 -0.072 0.000 1.342 339 H CB 0.172 29.904 29.762 -0.051 0.000 1.389 339 H HN 0.376 nan 8.280 nan 0.000 0.511 340 E N 0.584 120.782 120.200 -0.002 0.000 2.171 340 E HA -0.139 4.210 4.350 -0.002 0.000 0.197 340 E C 1.076 177.602 176.600 -0.123 0.000 0.997 340 E CA 0.708 57.067 56.400 -0.068 0.000 0.810 340 E CB 0.095 29.745 29.700 -0.082 0.000 0.738 340 E HN 0.421 nan 8.360 nan 0.000 0.467 341 N N -0.440 118.141 118.700 -0.197 0.000 2.276 341 N HA 0.035 4.773 4.740 -0.002 0.000 0.212 341 N C 0.341 175.781 175.510 -0.115 0.000 1.127 341 N CA 0.628 53.552 53.050 -0.210 0.000 0.834 341 N CB 1.308 39.565 38.487 -0.383 0.000 1.014 341 N HN 0.194 nan 8.380 nan 0.000 0.491 342 G N 1.301 110.060 108.800 -0.069 0.000 2.198 342 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.260 342 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.260 342 G C -0.071 174.819 174.900 -0.017 0.000 1.025 342 G CA 0.019 45.091 45.100 -0.046 0.000 0.769 342 G HN 0.260 nan 8.290 nan 0.000 0.507 343 I N 0.408 120.993 120.570 0.025 0.000 2.433 343 I HA 0.527 4.696 4.170 -0.002 0.000 0.292 343 I C 0.478 176.703 176.117 0.180 0.000 1.001 343 I CA -1.408 59.943 61.300 0.084 0.000 1.119 343 I CB 1.595 39.657 38.000 0.104 0.000 1.289 343 I HN -0.024 nan 8.210 nan 0.000 0.438 344 I N 5.041 125.697 120.570 0.143 0.000 2.378 344 I HA 0.235 4.403 4.170 -0.002 0.000 0.291 344 I C 1.359 177.585 176.117 0.182 0.000 0.992 344 I CA -0.604 60.805 61.300 0.181 0.000 1.154 344 I CB 1.920 39.959 38.000 0.067 0.000 1.315 344 I HN 0.607 nan 8.210 nan 0.000 0.448 345 H N 6.929 126.066 119.070 0.112 0.000 2.307 345 H HA 0.008 4.563 4.556 -0.002 0.000 0.303 345 H C 1.050 176.385 175.328 0.012 0.000 1.073 345 H CA 1.982 58.026 56.048 -0.006 0.000 1.338 345 H CB 0.462 30.143 29.762 -0.136 0.000 1.389 345 H HN 0.646 nan 8.280 nan 0.000 0.503 346 R N -0.894 119.751 120.500 0.241 0.000 3.785 346 R HA -0.180 4.159 4.340 -0.002 0.000 0.476 346 R C -0.389 176.034 176.300 0.205 0.000 0.905 346 R CA 1.278 57.475 56.100 0.163 0.000 1.412 346 R CB -1.447 28.896 30.300 0.073 0.000 2.077 346 R HN 0.346 nan 8.270 nan 0.000 0.504 347 D N 0.330 120.965 120.400 0.391 0.000 2.908 347 D HA 0.257 4.896 4.640 -0.002 0.000 0.361 347 D C -0.767 175.703 176.300 0.285 0.000 1.416 347 D CA -0.191 54.000 54.000 0.319 0.000 0.796 347 D CB 0.394 41.386 40.800 0.321 0.000 1.185 347 D HN 0.103 nan 8.370 nan 0.000 0.451 348 L N 1.787 123.079 121.223 0.116 0.000 2.360 348 L HA 0.394 4.733 4.340 -0.002 0.000 0.276 348 L C 0.443 177.326 176.870 0.021 0.000 1.121 348 L CA 0.216 54.984 54.840 -0.120 0.000 0.845 348 L CB 0.514 42.471 42.059 -0.170 0.000 1.143 348 L HN 0.090 nan 8.230 nan 0.000 0.452 349 K N 1.910 122.318 120.400 0.012 0.000 2.642 349 K HA 0.384 4.703 4.320 -0.002 0.000 0.290 349 K C -2.788 173.858 176.600 0.076 0.000 1.006 349 K CA -1.540 54.789 56.287 0.071 0.000 0.869 349 K CB 1.029 33.583 32.500 0.090 0.000 1.499 349 K HN -0.104 nan 8.250 nan 0.000 0.403 350 P HA -0.186 nan 4.420 nan 0.000 0.217 350 P C 0.293 177.691 177.300 0.164 0.000 1.148 350 P CA 1.442 64.648 63.100 0.177 0.000 0.828 350 P CB 0.136 32.008 31.700 0.288 0.000 0.783 351 E N -1.137 119.127 120.200 0.108 0.000 2.268 351 E HA -0.094 4.255 4.350 -0.002 0.000 0.195 351 E C 0.987 177.591 176.600 0.007 0.000 0.995 351 E CA 0.819 57.222 56.400 0.005 0.000 0.836 351 E CB -0.600 29.015 29.700 -0.141 0.000 0.763 351 E HN 0.277 nan 8.360 nan 0.000 0.491 352 N N -0.240 118.465 118.700 0.009 0.000 2.214 352 N HA 0.082 4.821 4.740 -0.002 0.000 0.214 352 N C -1.070 174.422 175.510 -0.030 0.000 1.132 352 N CA 0.082 53.127 53.050 -0.009 0.000 0.856 352 N CB 1.308 39.790 38.487 -0.009 0.000 1.020 352 N HN -0.088 nan 8.380 nan 0.000 0.509 353 V N 2.098 122.005 119.914 -0.010 0.000 2.357 353 V HA 0.437 4.556 4.120 -0.002 0.000 0.284 353 V C -0.025 176.058 176.094 -0.018 0.000 1.018 353 V CA -0.677 61.608 62.300 -0.025 0.000 0.841 353 V CB 1.895 33.706 31.823 -0.020 0.000 0.991 353 V HN -0.005 nan 8.190 nan 0.000 0.437 354 L N 5.276 126.484 121.223 -0.026 0.000 2.334 354 L HA 0.603 4.942 4.340 -0.002 0.000 0.276 354 L C -0.942 175.888 176.870 -0.066 0.000 1.014 354 L CA -0.900 53.925 54.840 -0.025 0.000 0.815 354 L CB 1.915 43.976 42.059 0.003 0.000 1.268 354 L HN 0.356 nan 8.230 nan 0.000 0.428 355 L N 1.348 122.529 121.223 -0.071 0.000 2.289 355 L HA 0.221 4.560 4.340 -0.002 0.000 0.285 355 L C 1.261 178.112 176.870 -0.030 0.000 1.049 355 L CA 0.275 55.058 54.840 -0.095 0.000 0.804 355 L CB 1.606 43.608 42.059 -0.095 0.000 1.195 355 L HN 0.742 nan 8.230 nan 0.000 0.428 356 S N -0.087 115.602 115.700 -0.018 0.000 2.522 356 S HA 0.091 4.560 4.470 -0.002 0.000 0.227 356 S C 0.637 175.247 174.600 0.016 0.000 0.986 356 S CA 0.409 58.612 58.200 0.006 0.000 0.929 356 S CB -0.206 63.002 63.200 0.014 0.000 0.769 356 S HN 0.757 nan 8.310 nan 0.000 0.529 357 S N -0.483 115.230 115.700 0.022 0.000 2.661 357 S HA 0.435 4.904 4.470 -0.002 0.000 0.268 357 S C -0.389 174.236 174.600 0.041 0.000 1.162 357 S CA -0.869 57.350 58.200 0.031 0.000 0.817 357 S CB 0.830 64.051 63.200 0.035 0.000 1.141 357 S HN 0.041 nan 8.310 nan 0.000 0.477 358 Q N 0.449 120.274 119.800 0.042 0.000 2.425 358 Q HA 0.236 4.574 4.340 -0.002 0.000 0.204 358 Q C -0.082 175.953 176.000 0.058 0.000 0.933 358 Q CA 0.332 56.164 55.803 0.048 0.000 0.939 358 Q CB 0.065 28.827 28.738 0.040 0.000 1.044 358 Q HN 0.532 nan 8.270 nan 0.000 0.513 359 E N 0.752 120.988 120.200 0.061 0.000 2.422 359 E HA -0.123 4.226 4.350 -0.002 0.000 0.260 359 E C 0.324 176.986 176.600 0.104 0.000 1.108 359 E CA 0.312 56.753 56.400 0.069 0.000 0.943 359 E CB 0.606 30.345 29.700 0.064 0.000 0.961 359 E HN 0.261 nan 8.360 nan 0.000 0.443 360 E N 0.473 120.731 120.200 0.098 0.000 2.318 360 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 360 E C -0.548 176.153 176.600 0.169 0.000 0.998 360 E CA 0.254 56.730 56.400 0.128 0.000 0.859 360 E CB 0.430 30.162 29.700 0.054 0.000 0.812 360 E HN 0.277 nan 8.360 nan 0.000 0.492 361 D N 1.052 121.531 120.400 0.131 0.000 2.467 361 D HA 0.151 4.789 4.640 -0.002 0.000 0.220 361 D C -0.436 175.967 176.300 0.171 0.000 1.103 361 D CA -0.123 53.969 54.000 0.154 0.000 0.886 361 D CB 0.576 41.428 40.800 0.088 0.000 1.025 361 D HN 0.166 nan 8.370 nan 0.000 0.514 362 C N 0.366 119.812 119.300 0.243 0.000 3.259 362 C HA 0.674 5.133 4.460 -0.002 0.000 0.328 362 C C -0.191 174.896 174.990 0.161 0.000 1.425 362 C CA -1.118 57.992 59.018 0.153 0.000 1.465 362 C CB 0.404 28.203 27.740 0.099 0.000 1.890 362 C HN 0.382 nan 8.230 nan 0.000 0.450 363 L N 1.854 123.138 121.223 0.101 0.000 2.375 363 L HA 0.574 4.913 4.340 -0.002 0.000 0.271 363 L C 0.053 176.933 176.870 0.017 0.000 1.107 363 L CA -0.272 54.635 54.840 0.111 0.000 0.806 363 L CB 1.115 43.229 42.059 0.091 0.000 1.146 363 L HN 0.768 nan 8.230 nan 0.000 0.447 364 I N 0.046 120.617 120.570 0.001 0.000 2.648 364 I HA 0.585 4.754 4.170 -0.002 0.000 0.304 364 I C -0.814 175.300 176.117 -0.005 0.000 1.009 364 I CA -0.528 60.724 61.300 -0.079 0.000 1.114 364 I CB 1.661 39.542 38.000 -0.200 0.000 1.293 364 I HN 0.420 nan 8.210 nan 0.000 0.449 365 K N 4.767 125.164 120.400 -0.005 0.000 2.468 365 K HA 0.604 4.923 4.320 -0.002 0.000 0.252 365 K C -1.413 175.212 176.600 0.040 0.000 0.932 365 K CA -0.636 55.675 56.287 0.040 0.000 0.794 365 K CB 2.395 34.930 32.500 0.057 0.000 1.241 365 K HN 0.511 nan 8.250 nan 0.000 0.428 366 I N 2.208 122.821 120.570 0.073 0.000 2.474 366 I HA 0.116 4.285 4.170 -0.002 0.000 0.287 366 I C 0.781 177.025 176.117 0.213 0.000 1.048 366 I CA 0.491 61.822 61.300 0.051 0.000 1.383 366 I CB 1.263 39.241 38.000 -0.037 0.000 1.412 366 I HN 0.750 nan 8.210 nan 0.000 0.531 367 T N 0.071 114.696 114.554 0.119 0.000 2.724 367 T HA 0.546 4.895 4.350 -0.002 0.000 0.274 367 T C -0.591 174.175 174.700 0.110 0.000 0.984 367 T CA -0.793 61.438 62.100 0.219 0.000 1.024 367 T CB 1.091 70.035 68.868 0.126 0.000 1.320 367 T HN 0.515 nan 8.240 nan 0.000 0.555 368 D N -0.229 120.257 120.400 0.145 0.000 2.990 368 D HA -0.120 4.519 4.640 -0.002 0.000 0.245 368 D C -0.703 175.482 176.300 -0.192 0.000 1.120 368 D CA 0.376 54.377 54.000 0.002 0.000 0.838 368 D CB -1.638 39.141 40.800 -0.036 0.000 1.000 368 D HN 0.490 nan 8.370 nan 0.000 0.420 369 F N -0.230 119.630 119.950 -0.151 0.000 2.664 369 F HA 0.305 4.831 4.527 -0.002 0.000 0.301 369 F C 2.281 177.925 175.800 -0.260 0.000 1.126 369 F CA 0.228 58.073 58.000 -0.259 0.000 1.373 369 F CB 0.226 39.150 39.000 -0.126 0.000 1.042 369 F HN 0.346 nan 8.300 nan 0.000 0.535 370 G N -0.488 108.205 108.800 -0.180 0.000 2.446 370 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 370 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 370 G C 1.193 176.005 174.900 -0.147 0.000 1.168 370 G CA 0.730 45.703 45.100 -0.211 0.000 0.771 370 G HN 0.493 nan 8.290 nan 0.000 0.551 371 H N 0.448 119.434 119.070 -0.140 0.000 2.543 371 H HA 0.241 4.796 4.556 -0.002 0.000 0.269 371 H C 1.343 176.599 175.328 -0.120 0.000 1.005 371 H CA -0.226 55.751 56.048 -0.118 0.000 1.146 371 H CB 0.206 29.902 29.762 -0.110 0.000 1.353 371 H HN 0.392 nan 8.280 nan 0.000 0.595 372 S N 0.323 116.003 115.700 -0.034 0.000 2.624 372 S HA 0.583 5.052 4.470 -0.002 0.000 0.263 372 S C 0.316 174.930 174.600 0.023 0.000 1.287 372 S CA -0.767 57.426 58.200 -0.012 0.000 0.990 372 S CB 1.455 64.680 63.200 0.040 0.000 0.950 372 S HN 0.435 nan 8.310 nan 0.000 0.561 373 K N 0.283 120.702 120.400 0.032 0.000 2.426 373 K HA 0.704 5.023 4.320 -0.002 0.000 0.251 373 K C -0.931 175.678 176.600 0.016 0.000 0.941 373 K CA -0.871 55.426 56.287 0.016 0.000 0.808 373 K CB 1.121 33.626 32.500 0.008 0.000 1.265 373 K HN 0.740 nan 8.250 nan 0.000 0.432 374 I N 3.565 124.135 120.570 0.000 0.000 2.339 374 I HA 0.339 4.508 4.170 -0.002 0.000 0.290 374 I C 0.043 176.149 176.117 -0.018 0.000 0.994 374 I CA -0.967 60.328 61.300 -0.008 0.000 1.191 374 I CB 1.349 39.339 38.000 -0.017 0.000 1.343 374 I HN 0.576 nan 8.210 nan 0.000 0.458 375 L N 5.748 126.956 121.223 -0.025 0.000 2.461 375 L HA 0.550 4.889 4.340 -0.002 0.000 0.272 375 L C 0.792 177.643 176.870 -0.032 0.000 1.197 375 L CA 0.042 54.862 54.840 -0.034 0.000 0.836 375 L CB 0.299 42.328 42.059 -0.050 0.000 1.105 375 L HN 0.773 nan 8.230 nan 0.000 0.477 376 G N -0.146 108.636 108.800 -0.029 0.000 2.645 376 G HA2 0.516 4.475 3.960 -0.002 0.000 0.292 376 G HA3 0.516 4.475 3.960 -0.002 0.000 0.292 376 G C -0.983 173.903 174.900 -0.023 0.000 1.415 376 G CA -0.258 44.827 45.100 -0.025 0.000 0.785 376 G HN 0.625 nan 8.290 nan 0.000 0.483 377 E N 0.263 120.452 120.200 -0.019 0.000 2.463 377 E HA 0.443 4.792 4.350 -0.002 0.000 0.248 377 E C 0.775 177.368 176.600 -0.013 0.000 1.106 377 E CA 0.298 56.688 56.400 -0.015 0.000 0.946 377 E CB -0.910 28.782 29.700 -0.013 0.000 0.971 377 E HN 0.679 nan 8.360 nan 0.000 0.478 378 T N 2.224 116.771 114.554 -0.012 0.000 2.903 378 T HA 0.165 4.514 4.350 -0.002 0.000 0.314 378 T C 1.847 176.544 174.700 -0.006 0.000 1.078 378 T CA 0.123 62.218 62.100 -0.009 0.000 1.114 378 T CB 1.229 70.093 68.868 -0.007 0.000 0.987 378 T HN 0.865 nan 8.240 nan 0.000 0.548 379 S N 1.701 117.398 115.700 -0.005 0.000 2.399 379 S HA -0.127 4.342 4.470 -0.002 0.000 0.231 379 S C 1.967 176.567 174.600 -0.000 0.000 1.022 379 S CA 0.647 58.846 58.200 -0.003 0.000 0.983 379 S CB -0.586 62.612 63.200 -0.004 0.000 0.803 379 S HN 0.497 nan 8.310 nan 0.000 0.480 380 L N 1.992 123.215 121.223 0.000 0.000 2.012 380 L HA 0.003 4.342 4.340 -0.002 0.000 0.210 380 L C 3.235 180.107 176.870 0.004 0.000 1.073 380 L CA 2.791 57.633 54.840 0.003 0.000 0.748 380 L CB -1.302 40.759 42.059 0.004 0.000 0.891 380 L HN 0.468 nan 8.230 nan 0.000 0.431 381 M N -0.668 118.933 119.600 0.002 0.000 2.080 381 M HA -0.168 4.311 4.480 -0.002 0.000 0.260 381 M C 2.729 179.031 176.300 0.003 0.000 1.068 381 M CA 3.448 58.750 55.300 0.002 0.000 1.109 381 M CB -2.431 30.169 32.600 -0.001 0.000 1.342 381 M HN 0.512 nan 8.290 nan 0.000 0.405 382 R N -0.077 120.424 120.500 0.002 0.000 2.083 382 R HA -0.125 4.214 4.340 -0.002 0.000 0.237 382 R C 2.318 178.622 176.300 0.006 0.000 1.137 382 R CA 2.517 58.618 56.100 0.003 0.000 0.951 382 R CB -2.363 27.937 30.300 0.001 0.000 0.851 382 R HN 0.763 nan 8.270 nan 0.000 0.434 383 T N 1.415 115.974 114.554 0.008 0.000 2.803 383 T HA -0.024 4.325 4.350 -0.002 0.000 0.269 383 T C 1.844 176.552 174.700 0.014 0.000 1.052 383 T CA 1.363 63.471 62.100 0.013 0.000 1.136 383 T CB -0.248 68.627 68.868 0.013 0.000 0.864 383 T HN 0.359 nan 8.240 nan 0.000 0.467 384 L N 0.196 121.425 121.223 0.010 0.000 2.551 384 L HA -0.000 4.339 4.340 -0.002 0.000 0.228 384 L C 2.163 179.039 176.870 0.010 0.000 1.153 384 L CA 0.285 55.131 54.840 0.010 0.000 0.851 384 L CB -0.482 41.582 42.059 0.008 0.000 0.959 384 L HN 0.408 nan 8.230 nan 0.000 0.451 385 C N -0.445 118.861 119.300 0.010 0.000 2.533 385 C HA 0.200 4.659 4.460 -0.002 0.000 0.272 385 C C 1.714 176.711 174.990 0.013 0.000 1.371 385 C CA -0.079 58.944 59.018 0.009 0.000 1.758 385 C CB -0.738 27.007 27.740 0.007 0.000 1.972 385 C HN 0.538 nan 8.230 nan 0.000 0.522 386 G N 0.215 109.025 108.800 0.018 0.000 2.557 386 G HA2 0.489 4.448 3.960 -0.002 0.000 0.302 386 G HA3 0.489 4.448 3.960 -0.002 0.000 0.302 386 G C -0.232 174.683 174.900 0.024 0.000 1.311 386 G CA 0.226 45.341 45.100 0.024 0.000 1.030 386 G HN 0.370 nan 8.290 nan 0.000 0.509 387 T N -1.464 113.108 114.554 0.030 0.000 2.856 387 T HA 0.484 4.833 4.350 -0.002 0.000 0.292 387 T C -1.947 172.770 174.700 0.028 0.000 0.980 387 T CA -1.382 60.729 62.100 0.020 0.000 1.091 387 T CB 1.752 70.626 68.868 0.010 0.000 0.936 387 T HN 0.171 nan 8.240 nan 0.000 0.503 388 P HA 0.187 nan 4.420 nan 0.000 0.255 388 P C 1.208 178.487 177.300 -0.035 0.000 1.427 388 P CA -0.198 62.907 63.100 0.008 0.000 0.863 388 P CB -0.247 31.451 31.700 -0.002 0.000 1.444 389 T N -0.687 113.815 114.554 -0.087 0.000 2.653 389 T HA -0.242 4.107 4.350 -0.002 0.000 0.267 389 T C 0.832 175.281 174.700 -0.419 0.000 1.037 389 T CA 1.878 63.801 62.100 -0.294 0.000 1.159 389 T CB -0.763 67.845 68.868 -0.433 0.000 0.859 389 T HN 0.289 nan 8.240 nan 0.000 0.449 390 Y N -0.552 119.746 120.300 -0.003 0.000 2.467 390 Y HA 0.469 5.018 4.550 -0.002 0.000 0.250 390 Y C 0.324 176.221 175.900 -0.004 0.000 1.155 390 Y CA -0.949 57.149 58.100 -0.004 0.000 1.249 390 Y CB 0.287 38.745 38.460 -0.003 0.000 1.146 390 Y HN 0.106 nan 8.280 nan 0.000 0.524 391 L N 1.550 122.830 121.223 0.094 0.000 2.319 391 L HA 0.566 4.904 4.340 -0.002 0.000 0.280 391 L C 0.505 177.394 176.870 0.032 0.000 1.099 391 L CA -0.817 54.060 54.840 0.061 0.000 0.828 391 L CB 0.061 42.145 42.059 0.042 0.000 1.150 391 L HN 0.138 nan 8.230 nan 0.000 0.442 392 A N 7.170 130.008 122.820 0.031 0.000 2.483 392 A HA 0.359 4.678 4.320 -0.002 0.000 0.238 392 A C -1.488 176.100 177.584 0.007 0.000 1.070 392 A CA -0.690 51.357 52.037 0.017 0.000 0.770 392 A CB -0.493 18.516 19.000 0.016 0.000 1.008 392 A HN 0.805 nan 8.150 nan 0.000 0.497 393 P HA -0.241 nan 4.420 nan 0.000 0.216 393 P C 1.300 178.598 177.300 -0.003 0.000 1.153 393 P CA 1.796 64.894 63.100 -0.003 0.000 0.858 393 P CB 0.020 31.717 31.700 -0.006 0.000 0.789 394 E N -0.097 120.102 120.200 -0.003 0.000 2.204 394 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 394 E C 1.793 178.391 176.600 -0.003 0.000 0.989 394 E CA 1.161 57.558 56.400 -0.005 0.000 0.824 394 E CB -1.287 28.409 29.700 -0.006 0.000 0.756 394 E HN 0.114 nan 8.360 nan 0.000 0.477 395 V N 1.898 121.812 119.914 0.001 0.000 2.323 395 V HA -0.220 3.899 4.120 -0.002 0.000 0.244 395 V C 2.714 178.809 176.094 0.002 0.000 1.041 395 V CA 1.402 63.704 62.300 0.003 0.000 1.025 395 V CB -0.623 31.204 31.823 0.007 0.000 0.656 395 V HN 0.157 nan 8.190 nan 0.000 0.451 396 L N -0.123 121.101 121.223 0.001 0.000 2.042 396 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 396 L C 2.496 179.364 176.870 -0.003 0.000 1.076 396 L CA 1.278 56.117 54.840 -0.000 0.000 0.749 396 L CB -0.742 41.315 42.059 -0.002 0.000 0.893 396 L HN 0.202 nan 8.230 nan 0.000 0.432 397 V N -0.177 119.734 119.914 -0.006 0.000 2.407 397 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 397 V C 2.663 178.751 176.094 -0.009 0.000 1.055 397 V CA 1.924 64.219 62.300 -0.009 0.000 1.049 397 V CB -0.652 31.164 31.823 -0.012 0.000 0.662 397 V HN 0.663 nan 8.190 nan 0.000 0.455 398 S N -0.171 115.525 115.700 -0.006 0.000 2.442 398 S HA -0.139 4.330 4.470 -0.002 0.000 0.236 398 S C 1.878 176.479 174.600 0.003 0.000 1.007 398 S CA 1.392 59.590 58.200 -0.004 0.000 0.965 398 S CB -0.511 62.688 63.200 -0.002 0.000 0.773 398 S HN 0.348 nan 8.310 nan 0.000 0.504 399 V N 2.330 122.247 119.914 0.004 0.000 2.392 399 V HA -0.101 4.018 4.120 -0.002 0.000 0.249 399 V C 2.920 179.021 176.094 0.012 0.000 1.059 399 V CA 1.785 64.091 62.300 0.011 0.000 1.051 399 V CB -1.754 30.075 31.823 0.009 0.000 0.658 399 V HN 0.667 nan 8.190 nan 0.000 0.455 400 G N 0.327 109.125 108.800 -0.003 0.000 2.442 400 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.219 400 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.219 400 G C 1.525 176.407 174.900 -0.030 0.000 1.141 400 G CA 1.720 46.810 45.100 -0.016 0.000 0.763 400 G HN 0.609 nan 8.290 nan 0.000 0.554 401 T N -1.900 112.642 114.554 -0.020 0.000 3.054 401 T HA 0.635 4.983 4.350 -0.002 0.000 0.255 401 T C 1.070 175.805 174.700 0.058 0.000 1.035 401 T CA 0.329 62.410 62.100 -0.031 0.000 0.941 401 T CB 0.509 69.351 68.868 -0.042 0.000 1.026 401 T HN 0.397 nan 8.240 nan 0.000 0.533 402 A N 0.957 123.820 122.820 0.072 0.000 2.483 402 A HA 0.551 4.870 4.320 -0.002 0.000 0.238 402 A C 1.626 179.310 177.584 0.167 0.000 1.070 402 A CA 0.319 52.410 52.037 0.090 0.000 0.770 402 A CB -0.916 18.114 19.000 0.050 0.000 1.008 402 A HN 1.427 nan 8.150 nan 0.000 0.497 403 G N -0.339 108.523 108.800 0.103 0.000 2.132 403 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.234 403 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.234 403 G C -0.015 174.840 174.900 -0.075 0.000 0.989 403 G CA 0.790 45.901 45.100 0.018 0.000 0.676 403 G HN 0.884 nan 8.290 nan 0.000 0.522 404 Y N 0.220 120.499 120.300 -0.036 0.000 2.706 404 Y HA 0.266 4.815 4.550 -0.002 0.000 0.255 404 Y C 1.831 177.705 175.900 -0.044 0.000 1.163 404 Y CA -0.266 57.813 58.100 -0.035 0.000 1.174 404 Y CB 0.284 38.735 38.460 -0.014 0.000 1.200 404 Y HN 0.184 nan 8.280 nan 0.000 0.544 405 N N 0.917 119.626 118.700 0.015 0.000 2.149 405 N HA -0.196 4.543 4.740 -0.002 0.000 0.188 405 N C 2.036 177.518 175.510 -0.046 0.000 1.019 405 N CA 1.416 54.460 53.050 -0.010 0.000 0.857 405 N CB -0.201 38.269 38.487 -0.028 0.000 0.997 405 N HN 0.538 nan 8.380 nan 0.000 0.426 406 R N 0.761 121.165 120.500 -0.161 0.000 2.152 406 R HA 0.068 4.407 4.340 -0.002 0.000 0.232 406 R C 1.852 178.090 176.300 -0.103 0.000 1.117 406 R CA 1.334 57.234 56.100 -0.333 0.000 0.981 406 R CB -0.469 29.354 30.300 -0.795 0.000 0.870 406 R HN 0.061 nan 8.270 nan 0.000 0.451 407 A N 2.028 124.857 122.820 0.014 0.000 2.076 407 A HA -0.108 4.211 4.320 -0.002 0.000 0.220 407 A C 2.403 180.102 177.584 0.191 0.000 1.160 407 A CA 1.517 53.645 52.037 0.151 0.000 0.653 407 A CB -0.588 18.543 19.000 0.218 0.000 0.801 407 A HN 0.383 nan 8.150 nan 0.000 0.455 408 V N -2.173 117.822 119.914 0.136 0.000 2.490 408 V HA -0.194 3.925 4.120 -0.002 0.000 0.250 408 V C 1.629 177.861 176.094 0.231 0.000 1.061 408 V CA 2.415 64.806 62.300 0.152 0.000 1.064 408 V CB -0.732 31.134 31.823 0.072 0.000 0.670 408 V HN 0.387 nan 8.190 nan 0.000 0.461 409 D N -0.100 120.441 120.400 0.235 0.000 2.178 409 D HA -0.071 4.568 4.640 -0.002 0.000 0.202 409 D C 2.084 178.533 176.300 0.250 0.000 0.974 409 D CA 1.693 55.844 54.000 0.252 0.000 0.841 409 D CB -0.276 40.722 40.800 0.330 0.000 0.953 409 D HN 0.598 nan 8.370 nan 0.000 0.478 410 C N 0.333 119.806 119.300 0.289 0.000 2.467 410 C HA -0.036 4.422 4.460 -0.002 0.000 0.279 410 C C 2.461 177.621 174.990 0.283 0.000 1.347 410 C CA -0.543 58.638 59.018 0.271 0.000 1.748 410 C CB -0.860 27.049 27.740 0.282 0.000 1.977 410 C HN 0.510 nan 8.230 nan 0.000 0.501 411 W N 1.889 123.273 121.300 0.140 0.000 2.333 411 W HA -0.174 4.485 4.660 -0.002 0.000 0.316 411 W C 2.230 178.826 176.519 0.128 0.000 1.215 411 W CA 1.972 59.391 57.345 0.123 0.000 1.278 411 W CB -0.793 28.722 29.460 0.090 0.000 1.154 411 W HN 0.276 nan 8.180 nan 0.000 0.486 412 S N 1.473 117.389 115.700 0.361 0.000 2.374 412 S HA -0.226 4.243 4.470 -0.002 0.000 0.227 412 S C 1.964 176.646 174.600 0.137 0.000 1.037 412 S CA 1.805 60.149 58.200 0.239 0.000 1.024 412 S CB -0.779 62.552 63.200 0.218 0.000 0.861 412 S HN 0.276 nan 8.310 nan 0.000 0.456 413 L N 0.883 122.206 121.223 0.167 0.000 2.083 413 L HA -0.078 4.261 4.340 -0.002 0.000 0.209 413 L C 2.774 179.773 176.870 0.215 0.000 1.083 413 L CA 1.121 56.119 54.840 0.264 0.000 0.752 413 L CB -1.195 41.044 42.059 0.300 0.000 0.899 413 L HN 0.429 nan 8.230 nan 0.000 0.433 414 G N -0.162 108.668 108.800 0.050 0.000 2.491 414 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.218 414 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.218 414 G C 1.576 176.356 174.900 -0.199 0.000 1.180 414 G CA 1.121 46.130 45.100 -0.152 0.000 0.774 414 G HN 0.198 nan 8.290 nan 0.000 0.562 415 V N 1.180 120.966 119.914 -0.212 0.000 2.295 415 V HA -0.163 3.956 4.120 -0.002 0.000 0.246 415 V C 2.809 178.892 176.094 -0.018 0.000 1.049 415 V CA 1.645 63.862 62.300 -0.139 0.000 1.024 415 V CB -0.429 31.379 31.823 -0.026 0.000 0.648 415 V HN 0.404 nan 8.190 nan 0.000 0.447 416 I N -0.531 120.060 120.570 0.036 0.000 2.208 416 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 416 I C 2.391 178.519 176.117 0.019 0.000 1.097 416 I CA 1.392 62.736 61.300 0.074 0.000 1.363 416 I CB -0.351 37.735 38.000 0.142 0.000 1.051 416 I HN 0.320 nan 8.210 nan 0.000 0.413 417 L N 0.461 121.626 121.223 -0.097 0.000 2.027 417 L HA -0.204 4.135 4.340 -0.002 0.000 0.206 417 L C 2.314 179.058 176.870 -0.210 0.000 1.074 417 L CA 1.684 56.320 54.840 -0.339 0.000 0.745 417 L CB -0.883 40.653 42.059 -0.873 0.000 0.898 417 L HN 0.150 nan 8.230 nan 0.000 0.433 418 F N 0.088 119.868 119.950 -0.282 0.000 2.063 418 F HA -0.327 4.199 4.527 -0.003 0.000 0.298 418 F C 2.300 177.936 175.800 -0.273 0.000 1.109 418 F CA 2.287 60.170 58.000 -0.194 0.000 1.212 418 F CB -0.193 38.641 39.000 -0.276 0.000 0.973 418 F HN 0.078 nan 8.300 nan 0.000 0.480 419 I N -0.788 119.858 120.570 0.127 0.000 2.208 419 I HA -0.389 3.780 4.170 -0.002 0.000 0.245 419 I C 2.538 178.584 176.117 -0.119 0.000 1.097 419 I CA 1.273 62.573 61.300 -0.001 0.000 1.363 419 I CB -0.621 37.397 38.000 0.029 0.000 1.051 419 I HN 0.339 nan 8.210 nan 0.000 0.413 420 C N 0.460 119.700 119.300 -0.101 0.000 2.429 420 C HA -0.143 4.316 4.460 -0.002 0.000 0.277 420 C C 2.698 177.563 174.990 -0.209 0.000 1.262 420 C CA 0.677 59.634 59.018 -0.101 0.000 1.733 420 C CB -0.934 26.793 27.740 -0.022 0.000 2.010 420 C HN 0.446 nan 8.230 nan 0.000 0.483 421 L N 1.023 122.045 121.223 -0.335 0.000 2.109 421 L HA -0.083 4.256 4.340 -0.002 0.000 0.207 421 L C 2.566 179.013 176.870 -0.704 0.000 1.086 421 L CA 2.011 56.559 54.840 -0.487 0.000 0.760 421 L CB -0.443 41.271 42.059 -0.574 0.000 0.910 421 L HN 0.520 nan 8.230 nan 0.000 0.437 422 S N -1.892 113.312 115.700 -0.827 0.000 2.524 422 S HA 0.210 4.679 4.470 -0.002 0.000 0.222 422 S C 1.520 175.894 174.600 -0.375 0.000 1.040 422 S CA 0.446 58.082 58.200 -0.940 0.000 0.915 422 S CB 1.023 63.304 63.200 -1.531 0.000 0.831 422 S HN 0.436 nan 8.310 nan 0.000 0.492 423 G N 0.862 109.504 108.800 -0.263 0.000 2.162 423 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 423 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 423 G C -0.099 174.824 174.900 0.039 0.000 0.976 423 G CA 0.693 45.732 45.100 -0.102 0.000 0.655 423 G HN 1.289 nan 8.290 nan 0.000 0.533 424 Y N -1.857 118.405 120.300 -0.064 0.000 2.615 424 Y HA 0.800 5.348 4.550 -0.003 0.000 0.341 424 Y C -3.032 172.975 175.900 0.178 0.000 1.089 424 Y CA -3.091 55.026 58.100 0.030 0.000 1.049 424 Y CB 0.983 39.452 38.460 0.015 0.000 1.296 424 Y HN 0.041 nan 8.280 nan 0.000 0.470 425 P HA 0.243 nan 4.420 nan 0.000 0.279 425 P C -2.282 174.858 177.300 -0.266 0.000 1.239 425 P CA -1.862 61.214 63.100 -0.040 0.000 0.789 425 P CB 1.282 33.022 31.700 0.067 0.000 0.933 426 P HA -0.021 nan 4.420 nan 0.000 0.222 426 P C -0.342 176.405 177.300 -0.922 0.000 1.153 426 P CA 1.172 63.347 63.100 -1.542 0.000 0.798 426 P CB 0.219 30.404 31.700 -2.525 0.000 0.796 427 F N -0.470 119.422 119.950 -0.097 0.000 2.529 427 F HA 0.603 5.128 4.527 -0.002 0.000 0.320 427 F C 0.522 176.367 175.800 0.075 0.000 1.118 427 F CA -0.749 57.276 58.000 0.043 0.000 0.915 427 F CB 2.173 41.223 39.000 0.084 0.000 1.161 427 F HN -0.228 nan 8.300 nan 0.000 0.445 428 S N 1.323 117.182 115.700 0.266 0.000 2.597 428 S HA 0.282 4.751 4.470 -0.002 0.000 0.274 428 S C -0.459 174.251 174.600 0.183 0.000 1.132 428 S CA -0.644 57.679 58.200 0.205 0.000 0.835 428 S CB 1.492 64.815 63.200 0.205 0.000 1.092 428 S HN 0.754 nan 8.310 nan 0.000 0.457 429 E N 0.403 120.700 120.200 0.162 0.000 2.472 429 E HA 0.077 4.426 4.350 -0.002 0.000 0.196 429 E C -0.280 176.396 176.600 0.127 0.000 1.033 429 E CA -0.060 56.416 56.400 0.126 0.000 0.886 429 E CB 0.055 29.814 29.700 0.097 0.000 0.944 429 E HN 0.653 nan 8.360 nan 0.000 0.492 430 H N 2.260 121.372 119.070 0.070 0.000 3.184 430 H HA 0.004 4.558 4.556 -0.002 0.000 0.274 430 H C -0.227 175.127 175.328 0.042 0.000 0.962 430 H CA 0.525 56.605 56.048 0.052 0.000 1.441 430 H CB -0.233 29.561 29.762 0.053 0.000 1.518 430 H HN -0.027 nan 8.280 nan 0.000 0.539 431 R N 3.125 123.439 120.500 -0.310 0.000 3.267 431 R HA -0.139 4.200 4.340 -0.002 0.000 0.254 431 R C -0.902 175.356 176.300 -0.070 0.000 0.993 431 R CA 1.049 57.002 56.100 -0.245 0.000 0.670 431 R CB -2.415 27.669 30.300 -0.359 0.000 1.125 431 R HN 0.750 nan 8.270 nan 0.000 0.434 432 T N -1.614 112.925 114.554 -0.025 0.000 2.894 432 T HA 0.278 4.627 4.350 -0.002 0.000 0.309 432 T C 0.537 175.243 174.700 0.010 0.000 1.208 432 T CA -0.909 61.199 62.100 0.013 0.000 1.016 432 T CB 2.067 70.967 68.868 0.053 0.000 1.192 432 T HN 0.142 nan 8.240 nan 0.000 0.491 433 Q N 0.147 119.955 119.800 0.014 0.000 2.319 433 Q HA 0.282 4.621 4.340 -0.002 0.000 0.209 433 Q C 0.228 176.241 176.000 0.022 0.000 0.884 433 Q CA 0.052 55.862 55.803 0.013 0.000 0.938 433 Q CB 0.584 29.325 28.738 0.006 0.000 1.098 433 Q HN 0.491 nan 8.270 nan 0.000 0.517 434 V N 2.324 122.258 119.914 0.033 0.000 2.488 434 V HA 0.082 4.201 4.120 -0.002 0.000 0.277 434 V C 0.470 176.593 176.094 0.048 0.000 1.046 434 V CA -0.549 61.775 62.300 0.039 0.000 0.986 434 V CB 1.016 32.870 31.823 0.051 0.000 0.989 434 V HN 0.292 nan 8.190 nan 0.000 0.475 435 S N 5.032 120.754 115.700 0.035 0.000 2.563 435 S HA 0.088 4.557 4.470 -0.002 0.000 0.284 435 S C 0.969 175.598 174.600 0.048 0.000 1.331 435 S CA -0.435 57.785 58.200 0.034 0.000 1.047 435 S CB 0.628 63.838 63.200 0.016 0.000 0.859 435 S HN 0.575 nan 8.310 nan 0.000 0.514 436 L N 2.302 123.558 121.223 0.055 0.000 2.013 436 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 436 L C 2.600 179.477 176.870 0.013 0.000 1.073 436 L CA 2.312 57.192 54.840 0.068 0.000 0.753 436 L CB -1.229 40.871 42.059 0.069 0.000 0.890 436 L HN 1.019 nan 8.230 nan 0.000 0.432 437 K N -0.940 119.452 120.400 -0.013 0.000 2.074 437 K HA -0.232 4.087 4.320 -0.002 0.000 0.209 437 K C 1.737 178.300 176.600 -0.063 0.000 1.048 437 K CA 1.985 58.239 56.287 -0.054 0.000 0.926 437 K CB -0.187 32.285 32.500 -0.046 0.000 0.713 437 K HN 0.362 nan 8.250 nan 0.000 0.444 438 D N 0.531 120.916 120.400 -0.025 0.000 2.144 438 D HA -0.129 4.510 4.640 -0.002 0.000 0.200 438 D C 2.054 178.354 176.300 -0.000 0.000 0.978 438 D CA 1.107 55.097 54.000 -0.016 0.000 0.833 438 D CB -0.068 40.734 40.800 0.003 0.000 0.961 438 D HN 0.401 nan 8.370 nan 0.000 0.470 439 Q N 0.009 119.833 119.800 0.039 0.000 2.084 439 Q HA -0.068 4.271 4.340 -0.002 0.000 0.202 439 Q C 2.394 178.385 176.000 -0.014 0.000 0.978 439 Q CA 0.824 56.703 55.803 0.127 0.000 0.844 439 Q CB 0.025 28.948 28.738 0.309 0.000 0.898 439 Q HN 0.329 nan 8.270 nan 0.000 0.426 440 I N 0.802 121.215 120.570 -0.262 0.000 2.202 440 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 440 I C 2.658 178.583 176.117 -0.320 0.000 1.091 440 I CA 1.616 62.582 61.300 -0.558 0.000 1.368 440 I CB -0.524 37.157 38.000 -0.532 0.000 1.058 440 I HN 0.357 nan 8.210 nan 0.000 0.410 441 T N -2.052 112.375 114.554 -0.211 0.000 2.904 441 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 441 T C 1.929 176.584 174.700 -0.076 0.000 1.059 441 T CA 1.214 63.215 62.100 -0.165 0.000 1.137 441 T CB -0.538 68.254 68.868 -0.127 0.000 0.879 441 T HN 0.431 nan 8.240 nan 0.000 0.467 442 S N 0.835 116.518 115.700 -0.027 0.000 2.461 442 S HA 0.344 4.813 4.470 -0.002 0.000 0.228 442 S C 2.086 176.737 174.600 0.085 0.000 1.005 442 S CA 0.689 58.901 58.200 0.021 0.000 0.942 442 S CB -0.886 62.330 63.200 0.026 0.000 0.776 442 S HN 1.378 nan 8.310 nan 0.000 0.514 443 G N 1.146 110.042 108.800 0.159 0.000 2.143 443 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.249 443 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.249 443 G C -0.069 175.061 174.900 0.383 0.000 0.981 443 G CA 0.208 45.525 45.100 0.361 0.000 0.665 443 G HN 0.574 nan 8.290 nan 0.000 0.528 444 K N 1.176 121.738 120.400 0.271 0.000 2.184 444 K HA 0.398 4.717 4.320 -0.002 0.000 0.259 444 K C 0.577 177.253 176.600 0.127 0.000 1.119 444 K CA -0.619 55.700 56.287 0.054 0.000 0.991 444 K CB -0.061 32.443 32.500 0.007 0.000 1.522 444 K HN 0.580 nan 8.250 nan 0.000 0.405 445 Y N -0.650 119.732 120.300 0.137 0.000 2.357 445 Y HA 0.109 4.656 4.550 -0.004 0.000 0.340 445 Y C 0.531 176.432 175.900 0.002 0.000 1.260 445 Y CA -1.386 56.555 58.100 -0.265 0.000 1.425 445 Y CB 0.262 38.322 38.460 -0.667 0.000 1.326 445 Y HN 0.272 nan 8.280 nan 0.000 0.580 446 N N 2.296 121.116 118.700 0.200 0.000 2.421 446 N HA -0.004 4.735 4.740 -0.002 0.000 0.260 446 N C -1.757 174.143 175.510 0.650 0.000 1.173 446 N CA -0.204 53.054 53.050 0.347 0.000 0.960 446 N CB -0.677 38.016 38.487 0.345 0.000 1.273 446 N HN 0.642 nan 8.380 nan 0.000 0.497 447 F N 5.160 125.322 119.950 0.352 0.000 2.390 447 F HA 0.426 4.954 4.527 0.001 0.000 0.361 447 F C -0.079 175.904 175.800 0.305 0.000 1.124 447 F CA -0.901 57.323 58.000 0.374 0.000 1.149 447 F CB 0.331 39.435 39.000 0.175 0.000 1.160 447 F HN 0.322 nan 8.300 nan 0.000 0.501 448 I N 9.926 130.421 120.570 -0.126 0.000 2.347 448 I HA 0.217 4.386 4.170 -0.002 0.000 0.283 448 I C -1.699 174.199 176.117 -0.365 0.000 1.058 448 I CA -1.789 59.391 61.300 -0.201 0.000 1.202 448 I CB 1.128 38.986 38.000 -0.238 0.000 1.386 448 I HN 0.478 nan 8.210 nan 0.000 0.475 449 P HA -0.209 nan 4.420 nan 0.000 0.216 449 P C 1.673 178.928 177.300 -0.076 0.000 1.153 449 P CA 1.669 64.645 63.100 -0.205 0.000 0.858 449 P CB 0.284 32.011 31.700 0.045 0.000 0.789 450 E N -0.320 119.833 120.200 -0.078 0.000 2.097 450 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 450 E C 2.074 178.620 176.600 -0.090 0.000 1.000 450 E CA 2.188 58.549 56.400 -0.065 0.000 0.804 450 E CB -1.825 27.832 29.700 -0.071 0.000 0.740 450 E HN 0.090 nan 8.360 nan 0.000 0.454 451 V N -1.364 118.466 119.914 -0.140 0.000 2.379 451 V HA -0.177 3.942 4.120 -0.002 0.000 0.245 451 V C 2.259 178.193 176.094 -0.267 0.000 1.044 451 V CA 1.544 63.717 62.300 -0.213 0.000 1.036 451 V CB -0.708 30.967 31.823 -0.247 0.000 0.664 451 V HN 0.747 nan 8.190 nan 0.000 0.453 452 W N 0.119 121.284 121.300 -0.225 0.000 2.519 452 W HA 0.149 4.810 4.660 0.001 0.000 0.266 452 W C 2.513 178.981 176.519 -0.085 0.000 1.253 452 W CA 0.910 58.139 57.345 -0.192 0.000 1.274 452 W CB -0.345 28.954 29.460 -0.268 0.000 1.114 452 W HN 0.179 nan 8.180 nan 0.000 0.596 453 A N 1.289 124.177 122.820 0.114 0.000 1.908 453 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 453 A C 1.763 179.374 177.584 0.046 0.000 1.181 453 A CA 1.987 54.078 52.037 0.089 0.000 0.627 453 A CB -0.945 18.083 19.000 0.046 0.000 0.818 453 A HN 0.544 nan 8.150 nan 0.000 0.445 454 E N -0.721 119.473 120.200 -0.010 0.000 2.511 454 E HA 0.197 4.546 4.350 -0.002 0.000 0.196 454 E C -0.231 176.350 176.600 -0.031 0.000 1.066 454 E CA 0.105 56.487 56.400 -0.030 0.000 0.871 454 E CB -0.163 29.498 29.700 -0.065 0.000 0.863 454 E HN 0.240 nan 8.360 nan 0.000 0.520 455 V N 1.677 121.592 119.914 0.000 0.000 2.581 455 V HA 0.162 4.281 4.120 -0.002 0.000 0.303 455 V C 0.357 176.498 176.094 0.077 0.000 1.041 455 V CA -0.608 61.700 62.300 0.012 0.000 0.907 455 V CB 1.741 33.545 31.823 -0.031 0.000 0.994 455 V HN 0.386 nan 8.190 nan 0.000 0.442 456 S N 2.769 118.507 115.700 0.064 0.000 2.572 456 S HA 0.032 4.500 4.470 -0.002 0.000 0.267 456 S C 0.939 175.565 174.600 0.044 0.000 1.361 456 S CA 0.744 58.989 58.200 0.075 0.000 1.009 456 S CB 0.660 63.941 63.200 0.136 0.000 0.888 456 S HN 0.895 nan 8.310 nan 0.000 0.553 457 E N 0.756 120.981 120.200 0.042 0.000 2.340 457 E HA 0.066 4.415 4.350 -0.002 0.000 0.194 457 E C 1.793 178.385 176.600 -0.014 0.000 0.996 457 E CA 0.226 56.629 56.400 0.005 0.000 0.869 457 E CB -0.025 29.686 29.700 0.017 0.000 0.835 457 E HN 0.736 nan 8.360 nan 0.000 0.493 458 K N 0.349 120.779 120.400 0.050 0.000 2.057 458 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 458 K C 2.068 178.596 176.600 -0.119 0.000 1.050 458 K CA 1.092 57.463 56.287 0.140 0.000 0.935 458 K CB -0.064 32.647 32.500 0.352 0.000 0.715 458 K HN 0.077 nan 8.250 nan 0.000 0.439 459 A N 1.399 123.901 122.820 -0.529 0.000 1.851 459 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 459 A C 2.102 179.272 177.584 -0.690 0.000 1.195 459 A CA 1.520 52.836 52.037 -1.202 0.000 0.622 459 A CB -0.797 17.591 19.000 -1.021 0.000 0.831 459 A HN 0.283 nan 8.150 nan 0.000 0.444 460 L N 0.351 121.342 121.223 -0.387 0.000 2.127 460 L HA -0.192 4.146 4.340 -0.002 0.000 0.211 460 L C 1.883 178.500 176.870 -0.423 0.000 1.089 460 L CA 2.856 57.437 54.840 -0.432 0.000 0.757 460 L CB -0.740 41.091 42.059 -0.380 0.000 0.899 460 L HN 0.546 nan 8.230 nan 0.000 0.434 461 D N -1.117 119.110 120.400 -0.288 0.000 2.097 461 D HA -0.243 4.396 4.640 -0.002 0.000 0.195 461 D C 2.126 178.239 176.300 -0.312 0.000 0.989 461 D CA 1.463 55.346 54.000 -0.196 0.000 0.827 461 D CB -0.138 40.675 40.800 0.021 0.000 0.966 461 D HN 0.312 nan 8.370 nan 0.000 0.456 462 L N 0.056 120.967 121.223 -0.521 0.000 2.017 462 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 462 L C 2.259 178.823 176.870 -0.509 0.000 1.073 462 L CA 1.387 55.783 54.840 -0.740 0.000 0.745 462 L CB -0.709 40.832 42.059 -0.863 0.000 0.894 462 L HN 0.040 nan 8.230 nan 0.000 0.432 463 V N -0.041 119.563 119.914 -0.516 0.000 2.282 463 V HA -0.380 3.739 4.120 -0.002 0.000 0.249 463 V C 2.634 178.480 176.094 -0.413 0.000 1.057 463 V CA 2.358 64.386 62.300 -0.453 0.000 1.032 463 V CB -0.754 30.781 31.823 -0.480 0.000 0.645 463 V HN 0.493 nan 8.190 nan 0.000 0.447 464 K N -0.361 119.792 120.400 -0.410 0.000 2.148 464 K HA -0.166 4.153 4.320 -0.002 0.000 0.204 464 K C 2.150 178.596 176.600 -0.257 0.000 1.050 464 K CA 1.249 57.351 56.287 -0.308 0.000 0.942 464 K CB -0.152 32.197 32.500 -0.252 0.000 0.724 464 K HN 0.401 nan 8.250 nan 0.000 0.446 465 K N 0.390 120.563 120.400 -0.378 0.000 2.365 465 K HA 0.046 4.365 4.320 -0.002 0.000 0.197 465 K C 1.710 178.155 176.600 -0.258 0.000 1.042 465 K CA 0.471 56.467 56.287 -0.485 0.000 0.987 465 K CB 0.253 32.016 32.500 -1.227 0.000 0.779 465 K HN 0.047 nan 8.250 nan 0.000 0.484 466 L N 0.225 121.330 121.223 -0.196 0.000 2.249 466 L HA 0.029 4.368 4.340 -0.002 0.000 0.207 466 L C 0.994 177.805 176.870 -0.098 0.000 1.090 466 L CA 0.475 55.289 54.840 -0.044 0.000 0.802 466 L CB 0.058 42.094 42.059 -0.039 0.000 0.947 466 L HN 0.094 nan 8.230 nan 0.000 0.453 467 L N 1.136 122.216 121.223 -0.239 0.000 2.955 467 L HA 0.144 4.483 4.340 -0.002 0.000 0.238 467 L C -0.441 176.487 176.870 0.096 0.000 1.359 467 L CA -0.371 54.239 54.840 -0.383 0.000 1.214 467 L CB -0.096 41.694 42.059 -0.448 0.000 1.600 467 L HN -0.052 nan 8.230 nan 0.000 0.442 468 V N 0.179 120.244 119.914 0.253 0.000 2.383 468 V HA 0.076 4.195 4.120 -0.002 0.000 0.275 468 V C 1.378 177.718 176.094 0.411 0.000 1.036 468 V CA -0.185 62.291 62.300 0.292 0.000 0.889 468 V CB 1.994 33.928 31.823 0.185 0.000 0.985 468 V HN 0.181 nan 8.190 nan 0.000 0.459 469 V N 2.765 122.873 119.914 0.325 0.000 2.287 469 V HA -0.145 3.974 4.120 -0.002 0.000 0.248 469 V C 1.289 177.419 176.094 0.061 0.000 1.053 469 V CA 1.698 64.092 62.300 0.156 0.000 1.027 469 V CB -0.315 31.555 31.823 0.079 0.000 0.646 469 V HN 1.011 nan 8.190 nan 0.000 0.447 470 D N 0.576 121.019 120.400 0.071 0.000 2.389 470 D HA 0.031 4.670 4.640 -0.002 0.000 0.263 470 D C -1.567 174.766 176.300 0.054 0.000 1.255 470 D CA -1.901 52.117 54.000 0.030 0.000 0.914 470 D CB 1.547 42.362 40.800 0.024 0.000 1.116 470 D HN 0.172 nan 8.370 nan 0.000 0.502 471 P HA -0.083 nan 4.420 nan 0.000 0.222 471 P C 0.839 178.175 177.300 0.061 0.000 1.147 471 P CA 1.034 64.179 63.100 0.076 0.000 0.790 471 P CB 0.303 32.034 31.700 0.051 0.000 0.780 472 K N -0.641 119.687 120.400 -0.120 0.000 2.243 472 K HA 0.141 4.460 4.320 -0.002 0.000 0.201 472 K C 1.995 178.583 176.600 -0.022 0.000 1.051 472 K CA 1.003 57.110 56.287 -0.299 0.000 0.970 472 K CB -0.210 31.987 32.500 -0.505 0.000 0.755 472 K HN 0.043 nan 8.250 nan 0.000 0.465 473 A N 1.411 124.256 122.820 0.043 0.000 2.030 473 A HA -0.007 4.312 4.320 -0.002 0.000 0.215 473 A C 1.105 178.813 177.584 0.207 0.000 1.164 473 A CA -0.000 52.105 52.037 0.114 0.000 0.697 473 A CB -0.128 18.926 19.000 0.090 0.000 0.827 473 A HN 0.122 nan 8.150 nan 0.000 0.457 474 R N -0.512 120.120 120.500 0.219 0.000 2.638 474 R HA 0.089 4.428 4.340 -0.002 0.000 0.268 474 R C -0.903 175.625 176.300 0.380 0.000 1.006 474 R CA -0.161 56.112 56.100 0.289 0.000 1.088 474 R CB -0.146 30.329 30.300 0.291 0.000 0.950 474 R HN 0.189 nan 8.270 nan 0.000 0.419 475 F N 2.919 122.954 119.950 0.142 0.000 2.608 475 F HA -0.026 4.500 4.527 -0.001 0.000 0.380 475 F C 1.102 176.992 175.800 0.151 0.000 1.083 475 F CA 0.519 58.602 58.000 0.138 0.000 1.266 475 F CB 0.365 39.441 39.000 0.126 0.000 1.076 475 F HN 0.627 nan 8.300 nan 0.000 0.574 476 T N -0.711 113.924 114.554 0.135 0.000 2.770 476 T HA 0.200 4.549 4.350 -0.002 0.000 0.281 476 T C 1.464 176.230 174.700 0.110 0.000 0.981 476 T CA 0.019 62.192 62.100 0.121 0.000 0.955 476 T CB 0.848 69.745 68.868 0.048 0.000 1.060 476 T HN 0.668 nan 8.240 nan 0.000 0.531 477 T N -1.100 113.517 114.554 0.105 0.000 2.746 477 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 477 T C 1.576 176.289 174.700 0.023 0.000 1.039 477 T CA 1.482 63.611 62.100 0.049 0.000 1.142 477 T CB -0.756 68.100 68.868 -0.020 0.000 0.866 477 T HN 0.684 nan 8.240 nan 0.000 0.444 478 E N 1.672 121.873 120.200 0.002 0.000 2.070 478 E HA -0.122 4.227 4.350 -0.002 0.000 0.197 478 E C 2.337 178.908 176.600 -0.048 0.000 1.004 478 E CA 1.673 58.063 56.400 -0.016 0.000 0.805 478 E CB -0.352 29.333 29.700 -0.026 0.000 0.744 478 E HN 0.728 nan 8.360 nan 0.000 0.451 479 E N -0.026 120.072 120.200 -0.171 0.000 2.150 479 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 479 E C 2.010 178.546 176.600 -0.107 0.000 0.985 479 E CA 0.845 56.986 56.400 -0.431 0.000 0.814 479 E CB -0.134 28.828 29.700 -1.231 0.000 0.752 479 E HN 0.284 nan 8.360 nan 0.000 0.466 480 A N 1.102 124.014 122.820 0.154 0.000 1.930 480 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 480 A C 2.135 179.926 177.584 0.344 0.000 1.175 480 A CA 0.869 53.163 52.037 0.428 0.000 0.627 480 A CB -0.458 18.757 19.000 0.359 0.000 0.815 480 A HN 0.133 nan 8.150 nan 0.000 0.443 481 L N -1.165 120.177 121.223 0.199 0.000 2.291 481 L HA -0.062 4.277 4.340 -0.002 0.000 0.214 481 L C 2.248 179.237 176.870 0.197 0.000 1.120 481 L CA 0.811 55.764 54.840 0.188 0.000 0.799 481 L CB -0.195 41.926 42.059 0.104 0.000 0.925 481 L HN 0.333 nan 8.230 nan 0.000 0.446 482 R N -1.895 118.711 120.500 0.176 0.000 2.362 482 R HA 0.079 4.418 4.340 -0.002 0.000 0.227 482 R C 0.471 176.898 176.300 0.211 0.000 0.905 482 R CA -0.209 55.979 56.100 0.146 0.000 1.067 482 R CB -0.031 30.313 30.300 0.074 0.000 1.078 482 R HN 0.231 nan 8.270 nan 0.000 0.516 483 H N 2.328 121.541 119.070 0.238 0.000 2.764 483 H HA 0.066 4.620 4.556 -0.002 0.000 0.341 483 H C -1.748 173.723 175.328 0.239 0.000 1.072 483 H CA -1.718 54.510 56.048 0.300 0.000 1.444 483 H CB 1.664 31.681 29.762 0.425 0.000 1.458 483 H HN -0.199 nan 8.280 nan 0.000 0.572 484 P HA -0.208 nan 4.420 nan 0.000 0.218 484 P C 1.361 178.804 177.300 0.239 0.000 1.152 484 P CA 1.438 64.539 63.100 0.002 0.000 0.857 484 P CB -0.249 31.367 31.700 -0.140 0.000 0.787 485 W N -0.052 121.464 121.300 0.359 0.000 2.387 485 W HA -0.095 4.564 4.660 -0.002 0.000 0.272 485 W C 1.312 177.940 176.519 0.181 0.000 1.224 485 W CA 1.340 58.853 57.345 0.280 0.000 1.210 485 W CB -0.660 28.976 29.460 0.294 0.000 1.125 485 W HN -0.131 nan 8.180 nan 0.000 0.572 486 L N 0.572 121.901 121.223 0.177 0.000 2.693 486 L HA 0.148 4.487 4.340 -0.002 0.000 0.235 486 L C 0.802 177.625 176.870 -0.079 0.000 1.127 486 L CA -0.011 54.797 54.840 -0.053 0.000 0.914 486 L CB -0.272 41.875 42.059 0.147 0.000 1.193 486 L HN -0.332 nan 8.230 nan 0.000 0.502 487 Q N 1.457 121.249 119.800 -0.014 0.000 2.837 487 Q HA 0.146 4.485 4.340 -0.002 0.000 0.235 487 Q C -0.614 175.334 176.000 -0.086 0.000 1.348 487 Q CA 0.281 56.063 55.803 -0.035 0.000 0.990 487 Q CB -0.206 28.536 28.738 0.007 0.000 1.570 487 Q HN 0.066 nan 8.270 nan 0.000 0.575 488 D N 1.186 121.492 120.400 -0.157 0.000 2.346 488 D HA 0.096 4.735 4.640 -0.002 0.000 0.255 488 D C 0.299 176.498 176.300 -0.169 0.000 1.276 488 D CA -0.267 53.629 54.000 -0.173 0.000 0.941 488 D CB 0.844 41.490 40.800 -0.257 0.000 1.199 488 D HN -0.021 nan 8.370 nan 0.000 0.537 489 E N 1.596 121.731 120.200 -0.107 0.000 2.204 489 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 489 E C 0.852 177.407 176.600 -0.076 0.000 0.989 489 E CA 0.753 57.104 56.400 -0.083 0.000 0.824 489 E CB 0.405 30.076 29.700 -0.049 0.000 0.756 489 E HN 0.568 nan 8.360 nan 0.000 0.477 490 D N 0.382 120.735 120.400 -0.078 0.000 2.084 490 D HA -0.161 4.478 4.640 -0.002 0.000 0.194 490 D C 1.884 178.141 176.300 -0.072 0.000 0.990 490 D CA 0.767 54.730 54.000 -0.063 0.000 0.826 490 D CB -0.278 40.486 40.800 -0.060 0.000 0.971 490 D HN 0.129 nan 8.370 nan 0.000 0.453 491 M N 1.179 120.706 119.600 -0.122 0.000 2.082 491 M HA -0.209 4.270 4.480 -0.002 0.000 0.258 491 M C 1.646 177.880 176.300 -0.110 0.000 1.069 491 M CA 1.648 56.863 55.300 -0.141 0.000 1.102 491 M CB -0.336 32.110 32.600 -0.256 0.000 1.336 491 M HN -0.097 nan 8.290 nan 0.000 0.404 492 K N -0.653 119.637 120.400 -0.183 0.000 2.147 492 K HA -0.205 4.114 4.320 -0.002 0.000 0.205 492 K C 2.042 178.694 176.600 0.086 0.000 1.049 492 K CA 1.442 57.677 56.287 -0.086 0.000 0.936 492 K CB -0.283 32.130 32.500 -0.145 0.000 0.722 492 K HN 0.250 nan 8.250 nan 0.000 0.446 493 R N 1.893 122.404 120.500 0.019 0.000 2.070 493 R HA -0.138 4.201 4.340 -0.002 0.000 0.233 493 R C 2.277 178.598 176.300 0.035 0.000 1.137 493 R CA 1.917 58.029 56.100 0.021 0.000 0.945 493 R CB -0.715 29.582 30.300 -0.005 0.000 0.845 493 R HN -0.150 nan 8.270 nan 0.000 0.430 494 K N -0.387 120.039 120.400 0.042 0.000 2.113 494 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 494 K C 1.991 178.657 176.600 0.111 0.000 1.047 494 K CA 1.720 58.041 56.287 0.058 0.000 0.928 494 K CB -0.850 31.681 32.500 0.053 0.000 0.716 494 K HN 0.483 nan 8.250 nan 0.000 0.446 495 F N 0.996 120.965 119.950 0.031 0.000 2.084 495 F HA -0.131 4.396 4.527 -0.001 0.000 0.296 495 F C 2.562 178.397 175.800 0.057 0.000 1.111 495 F CA 1.621 59.669 58.000 0.080 0.000 1.224 495 F CB -0.204 38.899 39.000 0.172 0.000 0.991 495 F HN 0.121 nan 8.300 nan 0.000 0.471 496 Q N 0.830 120.512 119.800 -0.197 0.000 2.096 496 Q HA -0.222 4.117 4.340 -0.002 0.000 0.204 496 Q C 1.842 177.713 176.000 -0.216 0.000 0.982 496 Q CA 1.878 57.512 55.803 -0.281 0.000 0.850 496 Q CB -0.805 27.886 28.738 -0.078 0.000 0.901 496 Q HN 0.511 nan 8.270 nan 0.000 0.422 497 D N 0.533 120.866 120.400 -0.112 0.000 2.103 497 D HA -0.146 4.493 4.640 -0.002 0.000 0.190 497 D C 2.173 178.414 176.300 -0.099 0.000 0.997 497 D CA 0.895 54.848 54.000 -0.078 0.000 0.833 497 D CB -0.395 40.386 40.800 -0.032 0.000 0.961 497 D HN 0.187 nan 8.370 nan 0.000 0.447 498 L N 0.311 121.475 121.223 -0.098 0.000 2.127 498 L HA -0.182 4.157 4.340 -0.002 0.000 0.211 498 L C 2.592 179.370 176.870 -0.154 0.000 1.089 498 L CA 0.537 55.327 54.840 -0.084 0.000 0.757 498 L CB -0.285 41.769 42.059 -0.009 0.000 0.899 498 L HN 0.095 nan 8.230 nan 0.000 0.434 499 L N -0.606 120.437 121.223 -0.300 0.000 1.961 499 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 499 L C 2.909 179.671 176.870 -0.180 0.000 1.072 499 L CA 1.946 56.602 54.840 -0.308 0.000 0.749 499 L CB -0.598 41.171 42.059 -0.483 0.000 0.889 499 L HN 0.424 nan 8.230 nan 0.000 0.432 500 S N -0.980 114.625 115.700 -0.158 0.000 2.400 500 S HA -0.277 4.192 4.470 -0.002 0.000 0.232 500 S C 1.779 176.333 174.600 -0.076 0.000 1.025 500 S CA 1.539 59.677 58.200 -0.103 0.000 0.993 500 S CB -0.470 62.679 63.200 -0.085 0.000 0.808 500 S HN 0.512 nan 8.310 nan 0.000 0.478 501 E N 1.422 121.578 120.200 -0.074 0.000 2.077 501 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 501 E C 2.192 178.767 176.600 -0.043 0.000 0.989 501 E CA 1.373 57.744 56.400 -0.049 0.000 0.800 501 E CB -0.355 29.322 29.700 -0.039 0.000 0.746 501 E HN 0.813 nan 8.360 nan 0.000 0.452 502 E N -0.017 120.151 120.200 -0.054 0.000 2.110 502 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 502 E C 1.512 178.087 176.600 -0.041 0.000 0.988 502 E CA 1.180 57.555 56.400 -0.042 0.000 0.804 502 E CB 0.038 29.707 29.700 -0.051 0.000 0.745 502 E HN 0.254 nan 8.360 nan 0.000 0.458 503 N N 0.610 119.277 118.700 -0.054 0.000 2.422 503 N HA -0.048 4.691 4.740 -0.002 0.000 0.181 503 N C 1.146 176.633 175.510 -0.037 0.000 1.080 503 N CA 0.334 53.355 53.050 -0.049 0.000 0.893 503 N CB 0.093 38.541 38.487 -0.065 0.000 0.973 503 N HN 0.292 nan 8.380 nan 0.000 0.456 504 E N 0.655 120.834 120.200 -0.034 0.000 2.086 504 E HA -0.195 4.154 4.350 -0.002 0.000 0.200 504 E C 1.677 178.266 176.600 -0.019 0.000 1.012 504 E CA 1.867 58.251 56.400 -0.026 0.000 0.812 504 E CB -0.021 29.665 29.700 -0.022 0.000 0.743 504 E HN 0.416 nan 8.360 nan 0.000 0.453 505 S N -1.028 114.663 115.700 -0.015 0.000 2.481 505 S HA -0.073 4.396 4.470 -0.002 0.000 0.231 505 S C 2.011 176.605 174.600 -0.009 0.000 0.996 505 S CA 1.289 59.483 58.200 -0.009 0.000 0.942 505 S CB -0.290 62.907 63.200 -0.004 0.000 0.768 505 S HN 0.395 nan 8.310 nan 0.000 0.520 506 T N 0.158 114.703 114.554 -0.014 0.000 3.022 506 T HA 0.695 5.044 4.350 -0.002 0.000 0.250 506 T C 0.782 175.473 174.700 -0.016 0.000 1.060 506 T CA 0.313 62.405 62.100 -0.014 0.000 1.013 506 T CB -0.224 68.634 68.868 -0.017 0.000 0.982 506 T HN 0.616 nan 8.240 nan 0.000 0.508 507 A N 1.967 124.776 122.820 -0.018 0.000 2.444 507 A HA 0.590 4.909 4.320 -0.002 0.000 0.273 507 A C 0.285 177.860 177.584 -0.015 0.000 1.136 507 A CA -0.334 51.691 52.037 -0.019 0.000 0.799 507 A CB -0.442 18.544 19.000 -0.023 0.000 1.081 507 A HN 0.547 nan 8.150 nan 0.000 0.509 508 L N 3.154 124.369 121.223 -0.014 0.000 2.439 508 L HA 0.346 4.685 4.340 -0.002 0.000 0.261 508 L C -1.676 175.187 176.870 -0.011 0.000 1.153 508 L CA -1.705 53.128 54.840 -0.011 0.000 0.808 508 L CB -0.169 41.884 42.059 -0.009 0.000 1.126 508 L HN 0.509 nan 8.230 nan 0.000 0.460 509 P HA 0.374 nan 4.420 nan 0.000 0.274 509 P C -0.678 176.617 177.300 -0.008 0.000 1.237 509 P CA -0.207 62.888 63.100 -0.009 0.000 0.793 509 P CB 0.632 32.328 31.700 -0.007 0.000 0.977 510 Q N -0.220 119.575 119.800 -0.008 0.000 2.394 510 Q HA 0.660 4.999 4.340 -0.002 0.000 0.273 510 Q C -0.196 175.800 176.000 -0.006 0.000 1.089 510 Q CA -0.649 55.149 55.803 -0.008 0.000 0.812 510 Q CB 0.880 29.613 28.738 -0.009 0.000 1.353 510 Q HN 0.670 nan 8.270 nan 0.000 0.438 511 V N 0.717 120.628 119.914 -0.005 0.000 2.475 511 V HA 0.574 4.692 4.120 -0.002 0.000 0.292 511 V C 0.775 176.866 176.094 -0.004 0.000 1.003 511 V CA 1.016 63.314 62.300 -0.004 0.000 1.120 511 V CB -0.687 31.134 31.823 -0.003 0.000 0.937 511 V HN 1.678 nan 8.190 nan 0.000 0.476 512 L N 0.000 121.221 121.223 -0.004 0.000 2.949 512 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 512 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 512 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 512 L HN 0.000 nan 8.230 nan 0.000 0.502