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 1pq6_1_B DATA FIRST_RESID 220 DATA SEQUENCE LTAAQELMIQ QLVAAQLQCN KRSFSDQPKV TPWPLGADPQ SRDARQQRFA DATA SEQUENCE HFTELAIISV QEIVDFAKQV PGFLQLGRED QIALLKASTI EIMLLETARR DATA SEQUENCE YNHETECITF LKDFTYSKDD FHRAGLQVEF INPIFEFSRA MRRLGLDDAE DATA SEQUENCE YALLIAINIF SADRPNVQEP GRVEALQQPY VEALLSYTRI KRPQDQLRFP DATA SEQUENCE RMLMKLVSLR TLSSVHSEQV FALRLQDKKL PPLLSEIWDV H 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 220 L HA 0.000 nan 4.340 nan 0.000 0.249 220 L C 0.000 176.876 176.870 0.011 0.000 1.165 220 L CA 0.000 54.850 54.840 0.017 0.000 0.813 220 L CB 0.000 42.090 42.059 0.052 0.000 0.961 221 T N -1.323 113.234 114.554 0.006 0.000 2.828 221 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 221 T C 1.236 175.939 174.700 0.007 0.000 1.019 221 T CA 0.111 62.211 62.100 0.000 0.000 1.031 221 T CB 1.610 70.472 68.868 -0.010 0.000 1.001 221 T HN 0.710 nan 8.240 nan 0.000 0.531 222 A N 1.156 123.979 122.820 0.004 0.000 1.940 222 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 222 A C 2.638 180.225 177.584 0.006 0.000 1.176 222 A CA 1.845 53.887 52.037 0.007 0.000 0.631 222 A CB -1.535 17.467 19.000 0.004 0.000 0.814 222 A HN 1.230 nan 8.150 nan 0.000 0.446 223 A N -0.838 121.979 122.820 -0.005 0.000 1.930 223 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 223 A C 2.115 179.690 177.584 -0.015 0.000 1.175 223 A CA 1.585 53.613 52.037 -0.014 0.000 0.627 223 A CB -0.485 18.497 19.000 -0.029 0.000 0.815 223 A HN 0.661 nan 8.150 nan 0.000 0.443 224 Q N -0.500 119.294 119.800 -0.010 0.000 2.079 224 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 224 Q C 1.972 177.991 176.000 0.033 0.000 0.974 224 Q CA 1.516 57.320 55.803 0.001 0.000 0.840 224 Q CB -0.168 28.577 28.738 0.012 0.000 0.898 224 Q HN 0.766 nan 8.270 nan 0.000 0.430 225 E N 0.582 120.807 120.200 0.041 0.000 2.051 225 E HA -0.211 4.138 4.350 -0.000 0.000 0.192 225 E C 1.978 178.605 176.600 0.044 0.000 0.991 225 E CA 0.860 57.292 56.400 0.054 0.000 0.799 225 E CB -0.129 29.602 29.700 0.051 0.000 0.748 225 E HN 0.130 nan 8.360 nan 0.000 0.449 226 L N 1.296 122.537 121.223 0.031 0.000 2.013 226 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 226 L C 2.419 179.312 176.870 0.039 0.000 1.073 226 L CA 1.891 56.748 54.840 0.029 0.000 0.753 226 L CB -0.527 41.543 42.059 0.018 0.000 0.890 226 L HN 0.229 nan 8.230 nan 0.000 0.432 227 M N -1.345 118.276 119.600 0.036 0.000 2.080 227 M HA -0.262 4.217 4.480 -0.000 0.000 0.260 227 M C 2.231 178.591 176.300 0.100 0.000 1.068 227 M CA 2.219 57.557 55.300 0.064 0.000 1.109 227 M CB -0.292 32.319 32.600 0.018 0.000 1.342 227 M HN 0.299 nan 8.290 nan 0.000 0.405 228 I N 0.306 120.922 120.570 0.077 0.000 2.252 228 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 228 I C 2.488 178.643 176.117 0.063 0.000 1.102 228 I CA 1.463 62.802 61.300 0.066 0.000 1.385 228 I CB -0.446 37.566 38.000 0.021 0.000 1.064 228 I HN 0.440 nan 8.210 nan 0.000 0.414 229 Q N 0.197 120.032 119.800 0.057 0.000 2.096 229 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 229 Q C 2.257 178.290 176.000 0.055 0.000 0.982 229 Q CA 1.533 57.367 55.803 0.053 0.000 0.850 229 Q CB -0.167 28.598 28.738 0.045 0.000 0.901 229 Q HN 0.557 nan 8.270 nan 0.000 0.422 230 Q N 0.155 119.988 119.800 0.055 0.000 2.096 230 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 230 Q C 2.127 178.159 176.000 0.054 0.000 0.982 230 Q CA 1.128 56.958 55.803 0.045 0.000 0.850 230 Q CB -0.082 28.680 28.738 0.040 0.000 0.901 230 Q HN 0.408 nan 8.270 nan 0.000 0.422 231 L N -0.405 120.872 121.223 0.091 0.000 2.072 231 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 231 L C 2.340 179.339 176.870 0.215 0.000 1.079 231 L CA 0.547 55.483 54.840 0.159 0.000 0.752 231 L CB -0.370 41.807 42.059 0.197 0.000 0.906 231 L HN 0.081 nan 8.230 nan 0.000 0.436 232 V N 0.273 120.263 119.914 0.127 0.000 2.307 232 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 232 V C 2.773 178.916 176.094 0.082 0.000 1.045 232 V CA 1.834 64.190 62.300 0.093 0.000 1.024 232 V CB -0.806 31.053 31.823 0.061 0.000 0.651 232 V HN 0.461 nan 8.190 nan 0.000 0.449 233 A N -0.142 122.720 122.820 0.070 0.000 1.933 233 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 233 A C 2.374 179.993 177.584 0.060 0.000 1.175 233 A CA 2.057 54.123 52.037 0.050 0.000 0.628 233 A CB -0.657 18.365 19.000 0.037 0.000 0.814 233 A HN 0.567 nan 8.150 nan 0.000 0.444 234 A N -1.030 121.852 122.820 0.102 0.000 1.929 234 A HA -0.129 4.190 4.320 -0.000 0.000 0.216 234 A C 2.135 179.851 177.584 0.221 0.000 1.176 234 A CA 1.697 53.818 52.037 0.140 0.000 0.628 234 A CB -0.501 18.554 19.000 0.092 0.000 0.816 234 A HN 0.592 nan 8.150 nan 0.000 0.444 235 Q N -0.860 119.083 119.800 0.238 0.000 2.096 235 Q HA -0.158 4.181 4.340 -0.000 0.000 0.204 235 Q C 1.918 177.895 176.000 -0.038 0.000 0.982 235 Q CA 1.739 57.560 55.803 0.030 0.000 0.850 235 Q CB -0.275 28.442 28.738 -0.036 0.000 0.901 235 Q HN 0.570 nan 8.270 nan 0.000 0.422 236 L N 0.254 121.468 121.223 -0.015 0.000 2.093 236 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 236 L C 2.181 178.990 176.870 -0.101 0.000 1.085 236 L CA 1.619 56.423 54.840 -0.060 0.000 0.755 236 L CB -0.211 41.835 42.059 -0.021 0.000 0.904 236 L HN 0.273 nan 8.230 nan 0.000 0.435 237 Q N -1.498 118.270 119.800 -0.053 0.000 2.084 237 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 237 Q C 2.391 178.326 176.000 -0.108 0.000 0.978 237 Q CA 2.024 57.787 55.803 -0.067 0.000 0.844 237 Q CB -0.357 28.367 28.738 -0.023 0.000 0.898 237 Q HN 0.623 nan 8.270 nan 0.000 0.426 238 C N 1.050 120.299 119.300 -0.084 0.000 2.413 238 C HA -0.125 4.335 4.460 -0.000 0.000 0.276 238 C C 2.289 177.148 174.990 -0.219 0.000 1.248 238 C CA 0.676 59.625 59.018 -0.115 0.000 1.742 238 C CB -1.178 26.508 27.740 -0.090 0.000 2.017 238 C HN 0.537 nan 8.230 nan 0.000 0.481 239 N N 1.114 119.633 118.700 -0.302 0.000 2.106 239 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 239 N C 1.678 176.581 175.510 -1.012 0.000 1.029 239 N CA 1.114 53.831 53.050 -0.555 0.000 0.848 239 N CB -0.458 37.725 38.487 -0.506 0.000 1.007 239 N HN 0.592 nan 8.380 nan 0.000 0.423 240 K N 0.770 120.733 120.400 -0.727 0.000 2.103 240 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 240 K C 2.106 178.512 176.600 -0.324 0.000 1.048 240 K CA 0.756 56.706 56.287 -0.562 0.000 0.930 240 K CB -0.032 32.331 32.500 -0.230 0.000 0.716 240 K HN 0.162 nan 8.250 nan 0.000 0.444 241 R N 0.815 121.171 120.500 -0.240 0.000 2.066 241 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 241 R C 2.300 178.541 176.300 -0.099 0.000 1.131 241 R CA 1.534 57.558 56.100 -0.126 0.000 0.955 241 R CB -0.145 30.096 30.300 -0.099 0.000 0.851 241 R HN 0.064 nan 8.270 nan 0.000 0.432 242 S N 0.370 115.985 115.700 -0.141 0.000 2.374 242 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 242 S C 1.664 176.323 174.600 0.098 0.000 1.037 242 S CA 1.597 59.772 58.200 -0.043 0.000 1.024 242 S CB -0.334 62.843 63.200 -0.038 0.000 0.861 242 S HN 0.359 nan 8.310 nan 0.000 0.456 243 F N 0.970 120.884 119.950 -0.060 0.000 2.113 243 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 243 F C 2.887 178.645 175.800 -0.070 0.000 1.103 243 F CA 0.422 58.378 58.000 -0.073 0.000 1.248 243 F CB -0.471 38.499 39.000 -0.051 0.000 0.999 243 F HN 0.126 nan 8.300 nan 0.000 0.475 244 S N -0.372 115.405 115.700 0.127 0.000 2.419 244 S HA -0.172 4.298 4.470 -0.000 0.000 0.235 244 S C 1.125 175.740 174.600 0.025 0.000 1.019 244 S CA 1.350 59.583 58.200 0.055 0.000 0.982 244 S CB -0.279 62.934 63.200 0.021 0.000 0.789 244 S HN 0.309 nan 8.310 nan 0.000 0.490 245 D N 0.118 120.525 120.400 0.012 0.000 2.379 245 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 245 D C 1.707 177.996 176.300 -0.018 0.000 1.065 245 D CA 0.065 54.064 54.000 -0.001 0.000 0.848 245 D CB -0.222 40.573 40.800 -0.010 0.000 0.949 245 D HN 0.457 nan 8.370 nan 0.000 0.509 246 Q N 1.114 120.879 119.800 -0.058 0.000 2.112 246 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 246 Q C -0.947 175.011 176.000 -0.070 0.000 0.987 246 Q CA 1.614 57.299 55.803 -0.196 0.000 0.858 246 Q CB -0.499 28.014 28.738 -0.375 0.000 0.905 246 Q HN 0.139 nan 8.270 nan 0.000 0.420 247 P HA -0.103 nan 4.420 nan 0.000 0.228 247 P C 0.128 177.473 177.300 0.076 0.000 1.151 247 P CA 1.237 64.371 63.100 0.056 0.000 0.770 247 P CB 0.015 31.738 31.700 0.038 0.000 0.786 248 K N -1.031 119.404 120.400 0.059 0.000 2.361 248 K HA 0.100 4.419 4.320 -0.000 0.000 0.196 248 K C 0.376 177.024 176.600 0.081 0.000 1.039 248 K CA 0.173 56.495 56.287 0.057 0.000 1.001 248 K CB 0.151 32.670 32.500 0.032 0.000 0.795 248 K HN 0.022 nan 8.250 nan 0.000 0.495 249 V N 2.695 122.682 119.914 0.122 0.000 2.614 249 V HA -0.004 4.116 4.120 -0.000 0.000 0.291 249 V C 0.352 176.567 176.094 0.202 0.000 1.049 249 V CA -0.119 62.270 62.300 0.149 0.000 1.038 249 V CB 1.237 33.193 31.823 0.222 0.000 0.980 249 V HN 0.193 nan 8.190 nan 0.000 0.481 250 T N 8.217 122.864 114.554 0.156 0.000 2.793 250 T HA 0.117 4.467 4.350 -0.000 0.000 0.289 250 T C -2.186 172.689 174.700 0.292 0.000 0.956 250 T CA -0.455 61.747 62.100 0.169 0.000 1.177 250 T CB 0.201 69.140 68.868 0.118 0.000 0.897 250 T HN 0.516 nan 8.240 nan 0.000 0.533 251 P HA -0.055 nan 4.420 nan 0.000 0.266 251 P C 0.187 177.539 177.300 0.086 0.000 1.193 251 P CA -0.510 62.694 63.100 0.175 0.000 0.770 251 P CB 0.456 32.212 31.700 0.093 0.000 0.836 252 W N 5.373 126.455 121.300 -0.363 0.000 2.223 252 W HA 0.055 4.715 4.660 -0.001 0.000 0.334 252 W C -2.059 174.294 176.519 -0.276 0.000 1.334 252 W CA -1.509 55.503 57.345 -0.555 0.000 1.246 252 W CB 0.181 29.229 29.460 -0.687 0.000 1.184 252 W HN 0.328 nan 8.180 nan 0.000 0.563 253 P HA 0.071 nan 4.420 nan 0.000 0.269 253 P C -0.683 176.447 177.300 -0.284 0.000 1.252 253 P CA 0.259 63.116 63.100 -0.405 0.000 0.780 253 P CB 0.393 31.810 31.700 -0.473 0.000 0.829 254 L N 3.758 124.941 121.223 -0.066 0.000 2.556 254 L HA 0.442 4.782 4.340 -0.000 0.000 0.245 254 L C 1.247 178.102 176.870 -0.025 0.000 1.174 254 L CA 0.071 54.922 54.840 0.018 0.000 1.117 254 L CB 0.459 42.547 42.059 0.048 0.000 1.409 254 L HN 0.388 nan 8.230 nan 0.000 0.411 255 G N -0.414 108.351 108.800 -0.058 0.000 2.552 255 G HA2 0.507 4.467 3.960 -0.000 0.000 0.318 255 G HA3 0.507 4.467 3.960 -0.000 0.000 0.318 255 G C 0.905 175.787 174.900 -0.031 0.000 1.240 255 G CA -0.117 44.951 45.100 -0.053 0.000 1.002 255 G HN 0.380 nan 8.290 nan 0.000 0.493 256 A N -0.210 122.595 122.820 -0.026 0.000 2.204 256 A HA -0.026 4.293 4.320 -0.000 0.000 0.220 256 A C 1.402 178.976 177.584 -0.017 0.000 1.165 256 A CA 1.875 53.902 52.037 -0.017 0.000 0.671 256 A CB -0.720 18.271 19.000 -0.016 0.000 0.792 256 A HN 1.397 nan 8.150 nan 0.000 0.473 257 D N -1.980 118.400 120.400 -0.033 0.000 2.737 257 D HA -0.137 4.503 4.640 -0.000 0.000 0.238 257 D C -2.025 174.261 176.300 -0.023 0.000 1.157 257 D CA 0.800 54.779 54.000 -0.035 0.000 0.694 257 D CB -0.803 39.995 40.800 -0.002 0.000 1.021 257 D HN 0.413 nan 8.370 nan 0.000 0.420 258 P HA 0.058 nan 4.420 nan 0.000 0.255 258 P C -0.075 177.214 177.300 -0.018 0.000 1.357 258 P CA 0.284 63.372 63.100 -0.021 0.000 0.839 258 P CB 0.126 31.811 31.700 -0.025 0.000 1.356 259 Q N -0.811 118.977 119.800 -0.019 0.000 2.452 259 Q HA -0.157 4.183 4.340 -0.000 0.000 0.318 259 Q C -0.226 175.759 176.000 -0.024 0.000 1.386 259 Q CA 0.687 56.480 55.803 -0.016 0.000 0.872 259 Q CB -2.569 26.167 28.738 -0.002 0.000 1.151 259 Q HN 0.489 nan 8.270 nan 0.000 0.417 260 S N -2.719 112.959 115.700 -0.036 0.000 2.638 260 S HA 0.808 5.278 4.470 -0.000 0.000 0.298 260 S C 1.239 175.811 174.600 -0.046 0.000 1.111 260 S CA -0.428 57.749 58.200 -0.039 0.000 1.027 260 S CB 1.907 65.082 63.200 -0.042 0.000 1.064 260 S HN 0.486 nan 8.310 nan 0.000 0.525 261 R N 0.569 121.044 120.500 -0.043 0.000 2.115 261 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 261 R C 1.618 177.887 176.300 -0.051 0.000 1.111 261 R CA 1.825 57.896 56.100 -0.047 0.000 0.976 261 R CB -1.822 28.453 30.300 -0.042 0.000 0.870 261 R HN 0.840 nan 8.270 nan 0.000 0.445 262 D N -0.016 120.353 120.400 -0.051 0.000 2.117 262 D HA 0.043 4.683 4.640 -0.000 0.000 0.198 262 D C 2.145 178.400 176.300 -0.075 0.000 0.982 262 D CA 1.647 55.615 54.000 -0.053 0.000 0.828 262 D CB -0.103 40.668 40.800 -0.049 0.000 0.967 262 D HN 0.441 nan 8.370 nan 0.000 0.464 263 A N 0.517 123.278 122.820 -0.098 0.000 2.016 263 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 263 A C 2.210 179.683 177.584 -0.184 0.000 1.162 263 A CA 0.711 52.653 52.037 -0.159 0.000 0.662 263 A CB -0.311 18.590 19.000 -0.165 0.000 0.812 263 A HN 0.093 nan 8.150 nan 0.000 0.450 264 R N -0.586 119.845 120.500 -0.115 0.000 2.081 264 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 264 R C 2.351 178.637 176.300 -0.023 0.000 1.131 264 R CA 1.929 57.984 56.100 -0.075 0.000 0.960 264 R CB -0.198 30.073 30.300 -0.048 0.000 0.856 264 R HN 0.542 nan 8.270 nan 0.000 0.436 265 Q N 0.745 120.532 119.800 -0.021 0.000 2.170 265 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 265 Q C 1.822 177.862 176.000 0.067 0.000 0.976 265 Q CA 1.781 57.611 55.803 0.044 0.000 0.858 265 Q CB -0.042 28.702 28.738 0.011 0.000 0.907 265 Q HN 0.402 nan 8.270 nan 0.000 0.433 266 Q N -0.763 119.008 119.800 -0.048 0.000 2.083 266 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 266 Q C 2.133 178.026 176.000 -0.178 0.000 0.969 266 Q CA 1.202 56.945 55.803 -0.100 0.000 0.838 266 Q CB 0.061 28.697 28.738 -0.171 0.000 0.900 266 Q HN 0.335 nan 8.270 nan 0.000 0.436 267 R N -0.486 119.810 120.500 -0.339 0.000 2.073 267 R HA -0.158 4.181 4.340 -0.000 0.000 0.234 267 R C 2.109 178.384 176.300 -0.043 0.000 1.134 267 R CA 1.523 57.301 56.100 -0.537 0.000 0.952 267 R CB -0.437 29.442 30.300 -0.702 0.000 0.850 267 R HN 0.228 nan 8.270 nan 0.000 0.433 268 F N 1.518 121.488 119.950 0.034 0.000 2.102 268 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 268 F C 2.300 178.218 175.800 0.196 0.000 1.105 268 F CA 1.462 59.589 58.000 0.210 0.000 1.239 268 F CB -0.431 38.654 39.000 0.142 0.000 0.991 268 F HN -0.001 nan 8.300 nan 0.000 0.474 269 A N -0.521 122.394 122.820 0.160 0.000 1.908 269 A HA -0.306 4.013 4.320 -0.000 0.000 0.218 269 A C 2.088 179.690 177.584 0.031 0.000 1.181 269 A CA 2.061 54.132 52.037 0.056 0.000 0.627 269 A CB -1.575 17.489 19.000 0.106 0.000 0.818 269 A HN 0.723 nan 8.150 nan 0.000 0.445 270 H N -1.956 117.087 119.070 -0.045 0.000 2.352 270 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 270 H C 1.650 176.990 175.328 0.020 0.000 1.097 270 H CA 2.151 58.187 56.048 -0.019 0.000 1.311 270 H CB -0.253 29.484 29.762 -0.042 0.000 1.377 270 H HN 0.400 nan 8.280 nan 0.000 0.504 271 F N 0.787 120.827 119.950 0.149 0.000 2.171 271 F HA -0.154 4.372 4.527 -0.000 0.000 0.300 271 F C 2.914 178.617 175.800 -0.162 0.000 1.090 271 F CA 1.650 59.641 58.000 -0.016 0.000 1.293 271 F CB -1.157 37.862 39.000 0.033 0.000 1.013 271 F HN 0.424 nan 8.300 nan 0.000 0.486 272 T N -2.600 111.906 114.554 -0.080 0.000 2.915 272 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 272 T C 1.663 176.333 174.700 -0.051 0.000 1.071 272 T CA 1.427 63.452 62.100 -0.125 0.000 1.132 272 T CB -0.437 68.300 68.868 -0.218 0.000 0.878 272 T HN 0.362 nan 8.240 nan 0.000 0.479 273 E N 1.134 121.303 120.200 -0.053 0.000 2.072 273 E HA 0.050 4.399 4.350 -0.000 0.000 0.190 273 E C 2.305 178.871 176.600 -0.057 0.000 0.982 273 E CA 0.854 57.222 56.400 -0.053 0.000 0.803 273 E CB -0.307 29.356 29.700 -0.061 0.000 0.755 273 E HN 0.449 nan 8.360 nan 0.000 0.453 274 L N 0.818 121.999 121.223 -0.070 0.000 2.043 274 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 274 L C 2.650 179.459 176.870 -0.102 0.000 1.075 274 L CA 1.295 56.086 54.840 -0.082 0.000 0.752 274 L CB -0.714 41.274 42.059 -0.118 0.000 0.891 274 L HN 0.167 nan 8.230 nan 0.000 0.432 275 A N 0.089 122.867 122.820 -0.070 0.000 1.930 275 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 275 A C 2.216 179.787 177.584 -0.021 0.000 1.175 275 A CA 1.346 53.374 52.037 -0.015 0.000 0.627 275 A CB -0.545 18.517 19.000 0.103 0.000 0.815 275 A HN 0.346 nan 8.150 nan 0.000 0.443 276 I N -0.422 120.124 120.570 -0.040 0.000 2.226 276 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 276 I C 2.288 178.369 176.117 -0.060 0.000 1.100 276 I CA 1.233 62.496 61.300 -0.062 0.000 1.374 276 I CB -0.259 37.709 38.000 -0.053 0.000 1.057 276 I HN 0.311 nan 8.210 nan 0.000 0.413 277 I N -0.235 120.304 120.570 -0.051 0.000 2.208 277 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 277 I C 2.741 178.825 176.117 -0.054 0.000 1.097 277 I CA 1.566 62.837 61.300 -0.048 0.000 1.363 277 I CB -0.308 37.669 38.000 -0.039 0.000 1.051 277 I HN 0.201 nan 8.210 nan 0.000 0.413 278 S N 0.070 115.735 115.700 -0.058 0.000 2.371 278 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 278 S C 2.082 176.647 174.600 -0.058 0.000 1.029 278 S CA 1.016 59.181 58.200 -0.057 0.000 0.978 278 S CB -0.154 63.013 63.200 -0.056 0.000 0.833 278 S HN 0.216 nan 8.310 nan 0.000 0.466 279 V N 1.823 121.700 119.914 -0.062 0.000 2.343 279 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 279 V C 2.596 178.639 176.094 -0.084 0.000 1.051 279 V CA 2.060 64.307 62.300 -0.089 0.000 1.036 279 V CB -0.775 30.945 31.823 -0.171 0.000 0.654 279 V HN 0.547 nan 8.190 nan 0.000 0.451 280 Q N -0.494 119.261 119.800 -0.075 0.000 2.079 280 Q HA -0.230 4.109 4.340 -0.000 0.000 0.200 280 Q C 2.291 178.263 176.000 -0.047 0.000 0.974 280 Q CA 1.752 57.519 55.803 -0.060 0.000 0.840 280 Q CB -0.158 28.548 28.738 -0.053 0.000 0.898 280 Q HN 0.706 nan 8.270 nan 0.000 0.430 281 E N 0.518 120.689 120.200 -0.049 0.000 2.110 281 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 281 E C 1.932 178.521 176.600 -0.018 0.000 0.988 281 E CA 0.854 57.230 56.400 -0.039 0.000 0.804 281 E CB -0.081 29.581 29.700 -0.064 0.000 0.745 281 E HN 0.348 nan 8.360 nan 0.000 0.458 282 I N 0.590 121.133 120.570 -0.044 0.000 2.226 282 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 282 I C 2.318 178.419 176.117 -0.026 0.000 1.100 282 I CA 0.747 62.028 61.300 -0.033 0.000 1.374 282 I CB -0.186 37.776 38.000 -0.064 0.000 1.057 282 I HN -0.002 nan 8.210 nan 0.000 0.413 283 V N 0.911 120.795 119.914 -0.049 0.000 2.252 283 V HA -0.344 3.775 4.120 -0.000 0.000 0.249 283 V C 2.108 178.170 176.094 -0.052 0.000 1.056 283 V CA 2.243 64.509 62.300 -0.057 0.000 1.022 283 V CB -0.659 31.140 31.823 -0.039 0.000 0.641 283 V HN 0.424 nan 8.190 nan 0.000 0.445 284 D N -0.721 119.667 120.400 -0.021 0.000 2.117 284 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 284 D C 1.890 178.185 176.300 -0.009 0.000 0.987 284 D CA 1.338 55.331 54.000 -0.012 0.000 0.829 284 D CB -0.404 40.396 40.800 -0.000 0.000 0.961 284 D HN 0.470 nan 8.370 nan 0.000 0.460 285 F N 1.796 121.666 119.950 -0.133 0.000 2.126 285 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 285 F C 2.171 177.841 175.800 -0.216 0.000 1.096 285 F CA 1.622 59.533 58.000 -0.148 0.000 1.255 285 F CB -0.135 38.776 39.000 -0.148 0.000 0.997 285 F HN -0.059 nan 8.300 nan 0.000 0.479 286 A N 0.519 123.147 122.820 -0.320 0.000 1.969 286 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 286 A C 2.139 179.342 177.584 -0.636 0.000 1.169 286 A CA 1.320 52.911 52.037 -0.743 0.000 0.635 286 A CB -0.533 17.814 19.000 -1.088 0.000 0.810 286 A HN 0.341 nan 8.150 nan 0.000 0.445 287 K N -0.102 120.136 120.400 -0.270 0.000 2.280 287 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 287 K C 1.400 177.964 176.600 -0.061 0.000 1.047 287 K CA 0.855 57.133 56.287 -0.014 0.000 0.942 287 K CB -0.170 32.342 32.500 0.019 0.000 0.739 287 K HN 0.487 nan 8.250 nan 0.000 0.457 288 Q N 0.383 120.053 119.800 -0.217 0.000 2.408 288 Q HA 0.079 4.419 4.340 -0.000 0.000 0.205 288 Q C 0.226 176.078 176.000 -0.247 0.000 0.919 288 Q CA 0.116 55.791 55.803 -0.213 0.000 0.932 288 Q CB 0.326 28.908 28.738 -0.260 0.000 1.058 288 Q HN 0.009 nan 8.270 nan 0.000 0.517 289 V N 4.288 124.004 119.914 -0.331 0.000 2.415 289 V HA 0.095 4.215 4.120 -0.000 0.000 0.267 289 V C -2.123 174.051 176.094 0.133 0.000 1.042 289 V CA -1.266 60.923 62.300 -0.184 0.000 1.000 289 V CB 0.293 31.938 31.823 -0.297 0.000 1.015 289 V HN 0.037 nan 8.190 nan 0.000 0.478 290 P HA 0.163 nan 4.420 nan 0.000 0.261 290 P C 1.038 178.522 177.300 0.308 0.000 1.183 290 P CA 1.545 64.778 63.100 0.222 0.000 0.761 290 P CB 0.455 32.264 31.700 0.182 0.000 0.785 291 G N 2.795 111.725 108.800 0.216 0.000 2.258 291 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.233 291 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.233 291 G C 0.859 175.946 174.900 0.312 0.000 1.006 291 G CA 0.140 45.344 45.100 0.173 0.000 0.620 291 G HN 0.487 nan 8.290 nan 0.000 0.511 292 F N 1.567 121.712 119.950 0.325 0.000 2.171 292 F HA 0.256 4.783 4.527 0.000 0.000 0.300 292 F C 2.382 178.271 175.800 0.148 0.000 1.090 292 F CA 2.019 60.202 58.000 0.305 0.000 1.293 292 F CB -0.143 38.923 39.000 0.111 0.000 1.013 292 F HN 0.194 nan 8.300 nan 0.000 0.486 293 L N -0.275 121.040 121.223 0.153 0.000 2.465 293 L HA -0.126 4.214 4.340 -0.000 0.000 0.224 293 L C 1.968 178.822 176.870 -0.027 0.000 1.145 293 L CA 0.674 55.530 54.840 0.028 0.000 0.834 293 L CB -0.570 41.538 42.059 0.083 0.000 0.944 293 L HN 0.253 nan 8.230 nan 0.000 0.451 294 Q N -0.242 119.551 119.800 -0.011 0.000 2.378 294 Q HA 0.052 4.392 4.340 -0.000 0.000 0.205 294 Q C 0.458 176.424 176.000 -0.057 0.000 0.954 294 Q CA 0.318 56.106 55.803 -0.025 0.000 0.901 294 Q CB 0.216 28.947 28.738 -0.011 0.000 0.981 294 Q HN 0.458 nan 8.270 nan 0.000 0.483 295 L N 0.503 121.663 121.223 -0.105 0.000 2.436 295 L HA 0.208 4.548 4.340 -0.000 0.000 0.265 295 L C 0.945 177.735 176.870 -0.133 0.000 1.168 295 L CA -0.651 54.116 54.840 -0.122 0.000 0.815 295 L CB 0.239 42.194 42.059 -0.174 0.000 1.109 295 L HN 0.071 nan 8.230 nan 0.000 0.462 296 G N 0.585 109.331 108.800 -0.091 0.000 2.559 296 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.235 296 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.235 296 G C 0.753 175.595 174.900 -0.097 0.000 1.266 296 G CA -0.249 44.807 45.100 -0.074 0.000 0.847 296 G HN 0.822 nan 8.290 nan 0.000 0.583 297 R N 0.202 120.661 120.500 -0.070 0.000 2.120 297 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 297 R C 2.227 178.500 176.300 -0.046 0.000 1.123 297 R CA 1.913 57.976 56.100 -0.062 0.000 0.975 297 R CB -0.114 30.168 30.300 -0.031 0.000 0.866 297 R HN 0.776 nan 8.270 nan 0.000 0.446 298 E N -0.315 119.864 120.200 -0.034 0.000 2.150 298 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 298 E C 1.153 177.743 176.600 -0.017 0.000 0.985 298 E CA 1.160 57.550 56.400 -0.017 0.000 0.814 298 E CB 0.084 29.778 29.700 -0.010 0.000 0.752 298 E HN 0.379 nan 8.360 nan 0.000 0.466 299 D N 0.448 120.825 120.400 -0.038 0.000 2.194 299 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 299 D C 1.844 178.113 176.300 -0.052 0.000 0.964 299 D CA 0.708 54.689 54.000 -0.032 0.000 0.846 299 D CB -0.041 40.736 40.800 -0.038 0.000 0.962 299 D HN 0.169 nan 8.370 nan 0.000 0.490 300 Q N 0.196 119.903 119.800 -0.154 0.000 2.061 300 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 300 Q C 2.372 178.446 176.000 0.124 0.000 0.984 300 Q CA 0.973 56.664 55.803 -0.185 0.000 0.846 300 Q CB -0.085 28.462 28.738 -0.318 0.000 0.902 300 Q HN 0.332 nan 8.270 nan 0.000 0.421 301 I N 0.595 121.200 120.570 0.058 0.000 2.163 301 I HA -0.319 3.850 4.170 -0.000 0.000 0.243 301 I C 2.442 178.597 176.117 0.064 0.000 1.085 301 I CA 1.151 62.489 61.300 0.063 0.000 1.347 301 I CB -0.415 37.602 38.000 0.029 0.000 1.044 301 I HN 0.195 nan 8.210 nan 0.000 0.408 302 A N 0.722 123.573 122.820 0.050 0.000 1.902 302 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 302 A C 2.302 179.928 177.584 0.069 0.000 1.181 302 A CA 1.367 53.435 52.037 0.052 0.000 0.623 302 A CB -0.858 18.167 19.000 0.040 0.000 0.818 302 A HN 0.378 nan 8.150 nan 0.000 0.443 303 L N -0.830 120.447 121.223 0.090 0.000 2.046 303 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 303 L C 2.601 179.524 176.870 0.088 0.000 1.077 303 L CA 1.134 56.036 54.840 0.103 0.000 0.747 303 L CB -0.550 41.604 42.059 0.158 0.000 0.896 303 L HN 0.371 nan 8.230 nan 0.000 0.432 304 L N -0.624 120.669 121.223 0.115 0.000 2.056 304 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 304 L C 2.777 179.675 176.870 0.047 0.000 1.078 304 L CA 1.083 55.956 54.840 0.056 0.000 0.749 304 L CB -0.437 41.660 42.059 0.062 0.000 0.901 304 L HN 0.210 nan 8.230 nan 0.000 0.433 305 K N 0.045 120.479 120.400 0.058 0.000 2.020 305 K HA -0.243 4.076 4.320 -0.000 0.000 0.212 305 K C 2.080 178.753 176.600 0.123 0.000 1.050 305 K CA 1.879 58.209 56.287 0.071 0.000 0.929 305 K CB -0.179 32.362 32.500 0.068 0.000 0.714 305 K HN 0.323 nan 8.250 nan 0.000 0.443 306 A N 0.679 123.556 122.820 0.096 0.000 1.897 306 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 306 A C 2.067 179.694 177.584 0.071 0.000 1.181 306 A CA 2.000 54.091 52.037 0.090 0.000 0.620 306 A CB -0.372 18.667 19.000 0.064 0.000 0.821 306 A HN 0.464 nan 8.150 nan 0.000 0.443 307 S N -1.734 113.993 115.700 0.045 0.000 2.501 307 S HA -0.039 4.430 4.470 -0.000 0.000 0.220 307 S C 1.689 176.296 174.600 0.011 0.000 0.997 307 S CA 1.242 59.448 58.200 0.010 0.000 0.919 307 S CB -0.676 62.510 63.200 -0.023 0.000 0.778 307 S HN 0.392 nan 8.310 nan 0.000 0.523 308 T N 3.010 117.595 114.554 0.053 0.000 2.635 308 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 308 T C 1.573 176.324 174.700 0.085 0.000 1.040 308 T CA 1.734 63.874 62.100 0.068 0.000 1.156 308 T CB -0.560 68.364 68.868 0.094 0.000 0.863 308 T HN 0.406 nan 8.240 nan 0.000 0.430 309 I N 1.278 121.920 120.570 0.119 0.000 2.264 309 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 309 I C 2.208 178.244 176.117 -0.135 0.000 1.111 309 I CA 1.563 62.806 61.300 -0.093 0.000 1.382 309 I CB -0.313 37.428 38.000 -0.431 0.000 1.060 309 I HN 0.320 nan 8.210 nan 0.000 0.418 310 E N 0.031 120.176 120.200 -0.092 0.000 2.107 310 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 310 E C 2.310 178.865 176.600 -0.075 0.000 0.982 310 E CA 1.382 57.716 56.400 -0.110 0.000 0.809 310 E CB -0.141 29.509 29.700 -0.083 0.000 0.756 310 E HN 0.532 nan 8.360 nan 0.000 0.459 311 I N 0.644 121.183 120.570 -0.052 0.000 2.439 311 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 311 I C 2.382 178.470 176.117 -0.048 0.000 1.139 311 I CA 0.881 62.149 61.300 -0.052 0.000 1.438 311 I CB -0.112 37.842 38.000 -0.077 0.000 1.085 311 I HN 0.145 nan 8.210 nan 0.000 0.427 312 M N 0.081 119.654 119.600 -0.044 0.000 2.117 312 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 312 M C 2.298 178.583 176.300 -0.026 0.000 1.065 312 M CA 1.842 57.122 55.300 -0.032 0.000 1.114 312 M CB -0.265 32.320 32.600 -0.026 0.000 1.361 312 M HN 0.217 nan 8.290 nan 0.000 0.408 313 L N -0.505 120.677 121.223 -0.068 0.000 2.056 313 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 313 L C 2.341 179.278 176.870 0.111 0.000 1.078 313 L CA 0.593 55.392 54.840 -0.068 0.000 0.749 313 L CB -0.500 41.410 42.059 -0.248 0.000 0.901 313 L HN 0.265 nan 8.230 nan 0.000 0.433 314 L N -0.386 120.914 121.223 0.130 0.000 2.046 314 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 314 L C 2.630 179.568 176.870 0.113 0.000 1.077 314 L CA 1.693 56.683 54.840 0.249 0.000 0.747 314 L CB -0.970 41.212 42.059 0.206 0.000 0.896 314 L HN 0.239 nan 8.230 nan 0.000 0.432 315 E N -1.127 119.077 120.200 0.007 0.000 2.204 315 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 315 E C 2.056 178.651 176.600 -0.009 0.000 0.989 315 E CA 1.199 57.555 56.400 -0.074 0.000 0.824 315 E CB -0.112 29.550 29.700 -0.063 0.000 0.756 315 E HN 0.449 nan 8.360 nan 0.000 0.477 316 T N 0.886 115.480 114.554 0.067 0.000 2.770 316 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 316 T C 1.939 176.615 174.700 -0.040 0.000 1.039 316 T CA 1.219 63.363 62.100 0.074 0.000 1.142 316 T CB -0.115 68.806 68.868 0.088 0.000 0.868 316 T HN 0.245 nan 8.240 nan 0.000 0.435 317 A N 1.840 124.666 122.820 0.010 0.000 1.908 317 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 317 A C 2.237 179.829 177.584 0.013 0.000 1.181 317 A CA 1.854 53.883 52.037 -0.012 0.000 0.627 317 A CB -0.617 18.376 19.000 -0.010 0.000 0.818 317 A HN 0.421 nan 8.150 nan 0.000 0.445 318 R N -0.653 119.803 120.500 -0.074 0.000 2.241 318 R HA -0.041 4.299 4.340 -0.000 0.000 0.224 318 R C 1.479 177.690 176.300 -0.148 0.000 1.101 318 R CA 1.270 57.214 56.100 -0.260 0.000 0.995 318 R CB -0.093 29.710 30.300 -0.829 0.000 0.870 318 R HN 0.490 nan 8.270 nan 0.000 0.463 319 R N -1.126 119.311 120.500 -0.106 0.000 2.437 319 R HA 0.045 4.385 4.340 -0.000 0.000 0.257 319 R C -0.579 175.673 176.300 -0.081 0.000 0.927 319 R CA -0.365 55.669 56.100 -0.110 0.000 1.078 319 R CB 0.410 30.613 30.300 -0.162 0.000 1.161 319 R HN 0.080 nan 8.270 nan 0.000 0.529 320 Y N 1.685 121.889 120.300 -0.159 0.000 2.425 320 Y HA 0.093 4.642 4.550 -0.000 0.000 0.331 320 Y C -0.320 175.560 175.900 -0.034 0.000 1.157 320 Y CA -0.606 57.422 58.100 -0.119 0.000 1.372 320 Y CB 0.428 38.795 38.460 -0.155 0.000 1.253 320 Y HN -0.095 nan 8.280 nan 0.000 0.536 321 N N 4.019 122.347 118.700 -0.620 0.000 2.476 321 N HA 0.082 4.822 4.740 -0.000 0.000 0.257 321 N C 0.343 175.354 175.510 -0.832 0.000 0.970 321 N CA -0.482 52.263 53.050 -0.509 0.000 0.938 321 N CB 0.357 38.689 38.487 -0.257 0.000 1.144 321 N HN 0.840 nan 8.380 nan 0.000 0.500 322 H N 2.949 121.573 119.070 -0.744 0.000 2.457 322 H HA -0.031 4.525 4.556 -0.000 0.000 0.294 322 H C 0.853 176.052 175.328 -0.215 0.000 1.064 322 H CA 1.745 57.505 56.048 -0.481 0.000 1.330 322 H CB 0.533 30.239 29.762 -0.092 0.000 1.395 322 H HN 0.705 nan 8.280 nan 0.000 0.541 323 E N -1.002 119.068 120.200 -0.217 0.000 2.047 323 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 323 E C 2.022 178.528 176.600 -0.156 0.000 0.987 323 E CA 1.756 58.040 56.400 -0.193 0.000 0.799 323 E CB -0.049 29.578 29.700 -0.122 0.000 0.752 323 E HN 0.619 nan 8.360 nan 0.000 0.449 324 T N -1.448 113.023 114.554 -0.137 0.000 3.088 324 T HA -0.001 4.349 4.350 -0.000 0.000 0.259 324 T C 0.376 175.063 174.700 -0.023 0.000 1.122 324 T CA 0.282 62.336 62.100 -0.077 0.000 1.095 324 T CB -0.170 68.659 68.868 -0.066 0.000 0.930 324 T HN 0.170 nan 8.240 nan 0.000 0.508 325 E N -0.135 120.049 120.200 -0.028 0.000 2.360 325 E HA -0.173 4.177 4.350 -0.000 0.000 0.238 325 E C -0.655 176.157 176.600 0.353 0.000 1.186 325 E CA 0.086 56.625 56.400 0.233 0.000 0.719 325 E CB -2.538 27.303 29.700 0.234 0.000 1.236 325 E HN 0.593 nan 8.360 nan 0.000 0.386 326 C N 0.103 119.508 119.300 0.176 0.000 2.707 326 C HA 0.700 5.160 4.460 -0.000 0.000 0.313 326 C C 0.527 175.627 174.990 0.184 0.000 1.209 326 C CA -0.716 58.450 59.018 0.246 0.000 1.635 326 C CB 1.199 28.994 27.740 0.091 0.000 2.206 326 C HN 0.310 nan 8.230 nan 0.000 0.485 327 I N 1.542 122.250 120.570 0.230 0.000 2.412 327 I HA 0.381 4.550 4.170 -0.000 0.000 0.296 327 I C -0.089 175.969 176.117 -0.099 0.000 0.987 327 I CA 0.172 61.467 61.300 -0.008 0.000 1.180 327 I CB 1.787 39.697 38.000 -0.151 0.000 1.340 327 I HN 0.564 nan 8.210 nan 0.000 0.455 328 T N 6.030 120.454 114.554 -0.216 0.000 2.842 328 T HA 0.490 4.840 4.350 -0.000 0.000 0.308 328 T C -0.368 174.262 174.700 -0.117 0.000 1.041 328 T CA -0.302 61.728 62.100 -0.116 0.000 0.964 328 T CB 0.113 68.942 68.868 -0.065 0.000 0.972 328 T HN 0.144 nan 8.240 nan 0.000 0.460 329 F N 2.800 122.942 119.950 0.319 0.000 2.380 329 F HA 0.560 5.087 4.527 -0.000 0.000 0.321 329 F C 1.354 177.268 175.800 0.191 0.000 1.103 329 F CA -1.045 57.125 58.000 0.282 0.000 1.067 329 F CB 0.550 39.800 39.000 0.418 0.000 1.265 329 F HN 0.404 nan 8.300 nan 0.000 0.517 330 L N -0.462 120.980 121.223 0.365 0.000 5.712 330 L HA -0.468 3.872 4.340 -0.000 0.000 0.053 330 L C 1.475 178.473 176.870 0.213 0.000 2.787 330 L CA 1.591 56.554 54.840 0.206 0.000 1.527 330 L CB -1.182 40.862 42.059 -0.024 0.000 2.908 330 L HN 0.728 nan 8.230 nan 0.000 0.994 331 K N -1.240 119.145 120.400 -0.025 0.000 2.262 331 K HA 0.052 4.371 4.320 -0.000 0.000 0.200 331 K C 0.522 177.018 176.600 -0.173 0.000 1.058 331 K CA 1.298 57.430 56.287 -0.259 0.000 0.974 331 K CB 0.414 32.630 32.500 -0.473 0.000 0.910 331 K HN 0.590 nan 8.250 nan 0.000 0.484 332 D N -1.034 119.309 120.400 -0.095 0.000 2.497 332 D HA 0.131 4.771 4.640 -0.000 0.000 0.256 332 D C -0.900 175.514 176.300 0.190 0.000 1.273 332 D CA -0.190 53.816 54.000 0.011 0.000 0.812 332 D CB 0.420 41.236 40.800 0.025 0.000 1.190 332 D HN 0.057 nan 8.370 nan 0.000 0.524 333 F N 1.870 121.805 119.950 -0.026 0.000 2.375 333 F HA 0.263 4.790 4.527 -0.000 0.000 0.362 333 F C 0.832 176.426 175.800 -0.343 0.000 1.129 333 F CA -0.221 57.702 58.000 -0.129 0.000 1.154 333 F CB 1.261 40.389 39.000 0.213 0.000 1.205 333 F HN -0.296 nan 8.300 nan 0.000 0.513 334 T N 3.976 118.237 114.554 -0.489 0.000 2.841 334 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 334 T C -1.306 172.974 174.700 -0.700 0.000 1.000 334 T CA -0.362 61.480 62.100 -0.431 0.000 0.977 334 T CB 0.890 69.650 68.868 -0.180 0.000 0.979 334 T HN 0.387 nan 8.240 nan 0.000 0.446 335 Y N 2.160 122.450 120.300 -0.018 0.000 2.406 335 Y HA 0.515 5.065 4.550 -0.000 0.000 0.340 335 Y C 0.737 176.731 175.900 0.157 0.000 0.975 335 Y CA -1.019 57.036 58.100 -0.074 0.000 1.056 335 Y CB 2.204 40.578 38.460 -0.144 0.000 1.210 335 Y HN 0.857 nan 8.280 nan 0.000 0.448 336 S N 1.700 117.537 115.700 0.229 0.000 2.669 336 S HA 0.324 4.794 4.470 -0.000 0.000 0.270 336 S C 1.086 175.947 174.600 0.435 0.000 1.225 336 S CA -0.874 57.499 58.200 0.288 0.000 0.991 336 S CB 1.528 64.805 63.200 0.129 0.000 0.987 336 S HN 0.765 nan 8.310 nan 0.000 0.552 337 K N 0.516 121.038 120.400 0.203 0.000 2.015 337 K HA -0.202 4.118 4.320 -0.000 0.000 0.216 337 K C 1.348 178.108 176.600 0.267 0.000 1.052 337 K CA 2.305 58.598 56.287 0.010 0.000 0.937 337 K CB -0.649 31.608 32.500 -0.404 0.000 0.719 337 K HN 0.655 nan 8.250 nan 0.000 0.446 338 D N 0.781 121.283 120.400 0.170 0.000 2.263 338 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 338 D C 1.455 177.950 176.300 0.324 0.000 0.971 338 D CA 0.905 55.041 54.000 0.227 0.000 0.867 338 D CB -0.278 40.612 40.800 0.149 0.000 0.929 338 D HN 0.193 nan 8.370 nan 0.000 0.492 339 D N -0.284 120.281 120.400 0.276 0.000 2.117 339 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 339 D C 1.900 178.441 176.300 0.401 0.000 0.987 339 D CA 0.626 54.790 54.000 0.273 0.000 0.829 339 D CB -0.368 40.413 40.800 -0.032 0.000 0.961 339 D HN 0.286 nan 8.370 nan 0.000 0.460 340 F N -0.159 120.105 119.950 0.524 0.000 2.206 340 F HA -0.088 4.438 4.527 -0.000 0.000 0.298 340 F C 2.448 178.519 175.800 0.453 0.000 1.090 340 F CA 0.762 59.040 58.000 0.464 0.000 1.323 340 F CB -0.518 38.640 39.000 0.263 0.000 1.028 340 F HN 0.057 nan 8.300 nan 0.000 0.492 341 H N 0.436 119.771 119.070 0.441 0.000 2.422 341 H HA -0.042 4.514 4.556 -0.000 0.000 0.298 341 H C 2.122 177.613 175.328 0.272 0.000 1.098 341 H CA 1.590 57.818 56.048 0.301 0.000 1.315 341 H CB -0.015 29.875 29.762 0.213 0.000 1.382 341 H HN 0.048 nan 8.280 nan 0.000 0.523 342 R N -0.784 119.923 120.500 0.344 0.000 2.236 342 R HA 0.143 4.483 4.340 -0.000 0.000 0.208 342 R C 1.849 178.265 176.300 0.194 0.000 1.036 342 R CA 0.630 56.864 56.100 0.224 0.000 1.001 342 R CB 0.268 30.730 30.300 0.270 0.000 0.896 342 R HN 0.266 nan 8.270 nan 0.000 0.464 343 A N -0.083 122.949 122.820 0.354 0.000 2.251 343 A HA 0.226 4.546 4.320 -0.000 0.000 0.209 343 A C 1.263 179.038 177.584 0.319 0.000 1.187 343 A CA 0.764 53.034 52.037 0.388 0.000 0.823 343 A CB 0.102 19.549 19.000 0.746 0.000 0.846 343 A HN 0.398 nan 8.150 nan 0.000 0.486 344 G N -1.200 107.713 108.800 0.189 0.000 2.144 344 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 344 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 344 G C 0.030 174.995 174.900 0.109 0.000 0.988 344 G CA 0.063 45.200 45.100 0.063 0.000 0.659 344 G HN 0.396 nan 8.290 nan 0.000 0.522 345 L N 1.337 122.715 121.223 0.258 0.000 2.397 345 L HA 0.397 4.736 4.340 -0.000 0.000 0.271 345 L C 1.382 178.413 176.870 0.269 0.000 1.148 345 L CA -0.677 54.352 54.840 0.315 0.000 0.825 345 L CB 0.773 43.145 42.059 0.522 0.000 1.117 345 L HN 0.526 nan 8.230 nan 0.000 0.456 346 Q N 1.535 121.475 119.800 0.233 0.000 2.354 346 Q HA 0.190 4.530 4.340 -0.000 0.000 0.244 346 Q C 0.674 176.842 176.000 0.281 0.000 0.969 346 Q CA -0.804 55.125 55.803 0.210 0.000 0.885 346 Q CB 1.250 30.063 28.738 0.126 0.000 1.241 346 Q HN 0.447 nan 8.270 nan 0.000 0.461 347 V N 1.154 121.218 119.914 0.249 0.000 2.392 347 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 347 V C 1.678 177.862 176.094 0.149 0.000 1.059 347 V CA 2.173 64.587 62.300 0.190 0.000 1.051 347 V CB -0.910 30.990 31.823 0.129 0.000 0.658 347 V HN 0.782 nan 8.190 nan 0.000 0.455 348 E N -0.200 120.088 120.200 0.148 0.000 2.209 348 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 348 E C 1.813 178.523 176.600 0.184 0.000 0.993 348 E CA 1.352 57.829 56.400 0.128 0.000 0.819 348 E CB -0.299 29.462 29.700 0.102 0.000 0.745 348 E HN 0.641 nan 8.360 nan 0.000 0.477 349 F N 0.088 120.063 119.950 0.041 0.000 2.179 349 F HA 0.098 4.624 4.527 -0.000 0.000 0.292 349 F C 1.744 177.562 175.800 0.030 0.000 1.089 349 F CA 0.724 58.739 58.000 0.025 0.000 1.295 349 F CB -0.188 38.835 39.000 0.039 0.000 1.041 349 F HN -0.081 nan 8.300 nan 0.000 0.487 350 I N 0.338 120.961 120.570 0.089 0.000 2.163 350 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 350 I C 2.097 178.235 176.117 0.035 0.000 1.081 350 I CA 1.369 62.669 61.300 0.000 0.000 1.353 350 I CB -0.649 37.440 38.000 0.148 0.000 1.054 350 I HN 0.107 nan 8.210 nan 0.000 0.407 351 N N 0.554 119.281 118.700 0.045 0.000 2.084 351 N HA -0.116 4.623 4.740 -0.000 0.000 0.190 351 N C -0.777 174.754 175.510 0.035 0.000 1.030 351 N CA 1.514 54.587 53.050 0.038 0.000 0.849 351 N CB -1.582 36.915 38.487 0.017 0.000 1.012 351 N HN 0.213 nan 8.380 nan 0.000 0.423 352 P HA -0.031 nan 4.420 nan 0.000 0.218 352 P C 1.372 178.643 177.300 -0.049 0.000 1.149 352 P CA 0.869 63.959 63.100 -0.017 0.000 0.817 352 P CB 0.069 31.753 31.700 -0.027 0.000 0.785 353 I N -2.652 117.832 120.570 -0.142 0.000 2.315 353 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 353 I C 1.970 177.937 176.117 -0.249 0.000 1.117 353 I CA 1.356 62.510 61.300 -0.243 0.000 1.404 353 I CB -0.451 37.255 38.000 -0.490 0.000 1.071 353 I HN -0.132 nan 8.210 nan 0.000 0.419 354 F N 1.174 120.975 119.950 -0.249 0.000 2.187 354 F HA -0.119 4.408 4.527 -0.000 0.000 0.295 354 F C 2.474 178.089 175.800 -0.308 0.000 1.091 354 F CA 1.226 59.031 58.000 -0.326 0.000 1.308 354 F CB -0.279 38.576 39.000 -0.241 0.000 1.030 354 F HN -0.029 nan 8.300 nan 0.000 0.487 355 E N -0.269 119.932 120.200 0.001 0.000 2.049 355 E HA -0.298 4.051 4.350 -0.000 0.000 0.198 355 E C 2.035 178.594 176.600 -0.067 0.000 1.007 355 E CA 1.871 58.253 56.400 -0.030 0.000 0.809 355 E CB -0.441 29.266 29.700 0.011 0.000 0.749 355 E HN 0.389 nan 8.360 nan 0.000 0.450 356 F N 1.298 121.142 119.950 -0.176 0.000 2.126 356 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 356 F C 2.293 177.967 175.800 -0.210 0.000 1.096 356 F CA 1.575 59.472 58.000 -0.171 0.000 1.255 356 F CB -0.230 38.671 39.000 -0.164 0.000 0.997 356 F HN -0.120 nan 8.300 nan 0.000 0.479 357 S N 1.133 116.617 115.700 -0.360 0.000 2.368 357 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 357 S C 1.962 176.290 174.600 -0.453 0.000 1.030 357 S CA 1.548 59.450 58.200 -0.496 0.000 0.999 357 S CB -0.530 62.245 63.200 -0.707 0.000 0.844 357 S HN 0.601 nan 8.310 nan 0.000 0.459 358 R N 1.535 121.744 120.500 -0.486 0.000 2.193 358 R HA 0.237 4.577 4.340 -0.000 0.000 0.213 358 R C 2.194 178.335 176.300 -0.265 0.000 1.055 358 R CA 1.010 56.928 56.100 -0.303 0.000 0.995 358 R CB -0.453 29.677 30.300 -0.284 0.000 0.893 358 R HN 0.310 nan 8.270 nan 0.000 0.459 359 A N 1.742 124.390 122.820 -0.287 0.000 1.898 359 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 359 A C 2.218 179.622 177.584 -0.299 0.000 1.181 359 A CA 1.103 52.986 52.037 -0.256 0.000 0.620 359 A CB -0.300 18.563 19.000 -0.228 0.000 0.819 359 A HN 0.199 nan 8.150 nan 0.000 0.442 360 M N -0.655 118.670 119.600 -0.458 0.000 2.149 360 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 360 M C 2.173 178.365 176.300 -0.180 0.000 1.064 360 M CA 1.329 56.398 55.300 -0.386 0.000 1.102 360 M CB -1.159 31.149 32.600 -0.486 0.000 1.369 360 M HN 0.452 nan 8.290 nan 0.000 0.408 361 R N 0.192 120.618 120.500 -0.123 0.000 2.092 361 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 361 R C 2.109 178.376 176.300 -0.055 0.000 1.119 361 R CA 1.128 57.206 56.100 -0.036 0.000 0.970 361 R CB -0.091 30.216 30.300 0.012 0.000 0.864 361 R HN 0.373 nan 8.270 nan 0.000 0.440 362 R N 0.125 120.569 120.500 -0.093 0.000 2.159 362 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 362 R C 2.214 178.482 176.300 -0.054 0.000 1.131 362 R CA 0.953 57.014 56.100 -0.066 0.000 0.982 362 R CB -0.166 30.089 30.300 -0.076 0.000 0.868 362 R HN 0.255 nan 8.270 nan 0.000 0.453 363 L N -0.500 120.677 121.223 -0.077 0.000 2.313 363 L HA 0.082 4.422 4.340 -0.000 0.000 0.214 363 L C 1.111 177.953 176.870 -0.047 0.000 1.119 363 L CA 0.512 55.310 54.840 -0.071 0.000 0.809 363 L CB -0.324 41.665 42.059 -0.116 0.000 0.933 363 L HN 0.385 nan 8.230 nan 0.000 0.449 364 G N 1.607 110.387 108.800 -0.032 0.000 2.338 364 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.296 364 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.296 364 G C 0.157 175.064 174.900 0.011 0.000 1.040 364 G CA -0.138 44.967 45.100 0.008 0.000 1.004 364 G HN 0.215 nan 8.290 nan 0.000 0.509 365 L N 0.535 121.729 121.223 -0.048 0.000 2.453 365 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 365 L C 1.144 178.068 176.870 0.088 0.000 1.182 365 L CA -0.178 54.607 54.840 -0.093 0.000 0.858 365 L CB 0.274 42.025 42.059 -0.514 0.000 1.120 365 L HN 0.575 nan 8.230 nan 0.000 0.474 366 D N 0.850 121.318 120.400 0.113 0.000 2.478 366 D HA 0.037 4.677 4.640 -0.000 0.000 0.274 366 D C 0.459 176.876 176.300 0.195 0.000 1.234 366 D CA -0.475 53.622 54.000 0.162 0.000 1.069 366 D CB 0.535 41.431 40.800 0.160 0.000 1.113 366 D HN 0.352 nan 8.370 nan 0.000 0.571 367 D N -0.738 119.748 120.400 0.143 0.000 2.117 367 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 367 D C 1.960 178.293 176.300 0.055 0.000 0.987 367 D CA 2.157 56.224 54.000 0.112 0.000 0.829 367 D CB -0.710 40.132 40.800 0.069 0.000 0.961 367 D HN 0.515 nan 8.370 nan 0.000 0.460 368 A N 0.865 123.657 122.820 -0.045 0.000 1.933 368 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 368 A C 2.070 179.505 177.584 -0.248 0.000 1.175 368 A CA 1.469 53.367 52.037 -0.232 0.000 0.628 368 A CB -0.464 18.180 19.000 -0.595 0.000 0.814 368 A HN 0.204 nan 8.150 nan 0.000 0.444 369 E N -1.479 118.609 120.200 -0.186 0.000 2.046 369 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 369 E C 1.803 178.365 176.600 -0.063 0.000 0.982 369 E CA 1.250 57.583 56.400 -0.111 0.000 0.800 369 E CB -0.313 29.354 29.700 -0.054 0.000 0.756 369 E HN 0.781 nan 8.360 nan 0.000 0.449 370 Y N 0.776 121.060 120.300 -0.027 0.000 2.165 370 Y HA -0.283 4.266 4.550 -0.001 0.000 0.286 370 Y C 2.443 178.324 175.900 -0.031 0.000 1.155 370 Y CA 1.179 59.263 58.100 -0.027 0.000 1.164 370 Y CB -0.173 38.265 38.460 -0.036 0.000 0.978 370 Y HN 0.081 nan 8.280 nan 0.000 0.513 371 A N -0.227 122.672 122.820 0.132 0.000 1.898 371 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 371 A C 2.180 179.827 177.584 0.106 0.000 1.181 371 A CA 1.450 53.551 52.037 0.107 0.000 0.620 371 A CB -0.995 18.075 19.000 0.117 0.000 0.819 371 A HN 0.470 nan 8.150 nan 0.000 0.442 372 L N -0.758 120.513 121.223 0.080 0.000 2.056 372 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 372 L C 2.586 179.512 176.870 0.093 0.000 1.078 372 L CA 0.912 55.821 54.840 0.115 0.000 0.749 372 L CB -0.473 41.650 42.059 0.108 0.000 0.901 372 L HN 0.383 nan 8.230 nan 0.000 0.433 373 L N -0.295 120.964 121.223 0.061 0.000 2.042 373 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 373 L C 2.505 179.397 176.870 0.037 0.000 1.076 373 L CA 1.527 56.393 54.840 0.042 0.000 0.749 373 L CB -0.186 41.874 42.059 0.003 0.000 0.893 373 L HN 0.248 nan 8.230 nan 0.000 0.432 374 I N -0.608 119.985 120.570 0.039 0.000 2.142 374 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 374 I C 2.740 178.841 176.117 -0.028 0.000 1.078 374 I CA 1.256 62.560 61.300 0.007 0.000 1.343 374 I CB -0.405 37.582 38.000 -0.022 0.000 1.046 374 I HN 0.226 nan 8.210 nan 0.000 0.405 375 A N 0.849 123.637 122.820 -0.053 0.000 1.940 375 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 375 A C 2.275 179.767 177.584 -0.153 0.000 1.176 375 A CA 1.651 53.527 52.037 -0.267 0.000 0.631 375 A CB -0.921 17.684 19.000 -0.658 0.000 0.814 375 A HN 0.425 nan 8.150 nan 0.000 0.446 376 I N -0.488 120.084 120.570 0.003 0.000 2.286 376 I HA -0.262 3.907 4.170 -0.000 0.000 0.248 376 I C 2.386 178.550 176.117 0.079 0.000 1.115 376 I CA 1.688 63.064 61.300 0.127 0.000 1.392 376 I CB -0.409 37.675 38.000 0.140 0.000 1.065 376 I HN 0.489 nan 8.210 nan 0.000 0.418 377 N N 1.329 120.037 118.700 0.013 0.000 2.120 377 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 377 N C 1.866 177.349 175.510 -0.045 0.000 1.024 377 N CA 1.254 54.300 53.050 -0.007 0.000 0.852 377 N CB -0.080 38.396 38.487 -0.018 0.000 1.003 377 N HN 0.221 nan 8.380 nan 0.000 0.424 378 I N -0.629 119.853 120.570 -0.148 0.000 2.208 378 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 378 I C 0.297 176.254 176.117 -0.267 0.000 1.097 378 I CA 1.066 62.189 61.300 -0.294 0.000 1.363 378 I CB -0.267 37.381 38.000 -0.587 0.000 1.051 378 I HN 0.113 nan 8.210 nan 0.000 0.413 379 F N 1.334 121.319 119.950 0.059 0.000 2.871 379 F HA 0.167 4.694 4.527 -0.001 0.000 0.317 379 F C 0.658 176.502 175.800 0.074 0.000 1.193 379 F CA -0.500 57.553 58.000 0.089 0.000 1.311 379 F CB -0.265 38.802 39.000 0.112 0.000 1.380 379 F HN -0.148 nan 8.300 nan 0.000 0.557 380 S N 0.711 116.513 115.700 0.171 0.000 2.430 380 S HA 0.397 4.866 4.470 -0.000 0.000 0.289 380 S C 1.047 175.715 174.600 0.113 0.000 1.143 380 S CA -0.505 57.767 58.200 0.121 0.000 1.067 380 S CB 1.654 64.896 63.200 0.070 0.000 0.964 380 S HN 0.515 nan 8.310 nan 0.000 0.485 381 A N 2.281 125.164 122.820 0.105 0.000 2.208 381 A HA 0.004 4.323 4.320 -0.000 0.000 0.209 381 A C 1.489 179.110 177.584 0.061 0.000 1.161 381 A CA 0.469 52.558 52.037 0.087 0.000 0.782 381 A CB -0.178 18.868 19.000 0.077 0.000 0.816 381 A HN 0.814 nan 8.150 nan 0.000 0.477 382 D N -0.505 119.927 120.400 0.054 0.000 2.336 382 D HA 0.007 4.646 4.640 -0.000 0.000 0.228 382 D C 0.113 176.436 176.300 0.038 0.000 1.120 382 D CA -0.266 53.758 54.000 0.040 0.000 0.839 382 D CB -0.114 40.705 40.800 0.032 0.000 0.932 382 D HN 0.018 nan 8.370 nan 0.000 0.509 383 R N 1.695 122.223 120.500 0.046 0.000 2.641 383 R HA 0.333 4.673 4.340 -0.000 0.000 0.269 383 R C -2.121 174.203 176.300 0.040 0.000 1.074 383 R CA -1.818 54.308 56.100 0.044 0.000 1.133 383 R CB -0.618 29.714 30.300 0.052 0.000 1.029 383 R HN 0.163 nan 8.270 nan 0.000 0.488 384 P HA 0.128 nan 4.420 nan 0.000 0.271 384 P C -0.633 176.688 177.300 0.034 0.000 1.218 384 P CA -0.179 62.942 63.100 0.034 0.000 0.780 384 P CB 0.286 32.006 31.700 0.035 0.000 0.901 385 N N -2.083 116.634 118.700 0.028 0.000 2.753 385 N HA -0.134 4.606 4.740 -0.000 0.000 0.251 385 N C -0.524 175.001 175.510 0.024 0.000 1.097 385 N CA 0.201 53.266 53.050 0.025 0.000 0.786 385 N CB -1.698 36.804 38.487 0.025 0.000 1.137 385 N HN 0.145 nan 8.380 nan 0.000 0.566 386 V N 1.137 121.068 119.914 0.029 0.000 2.508 386 V HA 0.007 4.127 4.120 -0.000 0.000 0.281 386 V C 1.384 177.491 176.094 0.022 0.000 1.041 386 V CA 0.385 62.703 62.300 0.029 0.000 1.016 386 V CB 1.589 33.437 31.823 0.042 0.000 0.984 386 V HN 0.244 nan 8.190 nan 0.000 0.478 387 Q N 2.457 122.266 119.800 0.015 0.000 2.339 387 Q HA 0.120 4.460 4.340 -0.000 0.000 0.205 387 Q C 0.259 176.265 176.000 0.010 0.000 0.925 387 Q CA 0.638 56.447 55.803 0.010 0.000 0.898 387 Q CB 0.510 29.250 28.738 0.004 0.000 1.013 387 Q HN 0.753 nan 8.270 nan 0.000 0.504 388 E N 0.826 121.033 120.200 0.012 0.000 3.588 388 E HA 0.102 4.452 4.350 -0.000 0.000 0.213 388 E C -2.056 174.559 176.600 0.025 0.000 1.168 388 E CA -1.442 54.966 56.400 0.013 0.000 1.254 388 E CB 0.990 30.692 29.700 0.004 0.000 1.302 388 E HN 0.123 nan 8.360 nan 0.000 0.429 389 P HA -0.168 nan 4.420 nan 0.000 0.216 389 P C 1.480 178.803 177.300 0.038 0.000 1.150 389 P CA 1.070 64.194 63.100 0.041 0.000 0.837 389 P CB 0.271 31.992 31.700 0.035 0.000 0.786 390 G N 0.189 109.004 108.800 0.025 0.000 2.418 390 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 390 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 390 G C 1.912 176.820 174.900 0.013 0.000 1.158 390 G CA 0.726 45.837 45.100 0.019 0.000 0.771 390 G HN 0.208 nan 8.290 nan 0.000 0.545 391 R N 0.002 120.508 120.500 0.010 0.000 2.096 391 R HA 0.002 4.341 4.340 -0.000 0.000 0.235 391 R C 2.587 178.887 176.300 0.001 0.000 1.127 391 R CA 1.261 57.359 56.100 -0.003 0.000 0.968 391 R CB -0.653 29.645 30.300 -0.004 0.000 0.861 391 R HN 0.221 nan 8.270 nan 0.000 0.440 392 V N 0.521 120.463 119.914 0.046 0.000 2.427 392 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 392 V C 2.209 178.353 176.094 0.083 0.000 1.051 392 V CA 2.144 64.510 62.300 0.110 0.000 1.048 392 V CB -0.473 31.454 31.823 0.172 0.000 0.666 392 V HN 0.476 nan 8.190 nan 0.000 0.456 393 E N 0.265 120.502 120.200 0.061 0.000 2.106 393 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 393 E C 2.195 178.806 176.600 0.018 0.000 0.984 393 E CA 1.143 57.578 56.400 0.057 0.000 0.806 393 E CB -0.208 29.521 29.700 0.048 0.000 0.750 393 E HN 0.567 nan 8.360 nan 0.000 0.458 394 A N 0.606 123.418 122.820 -0.014 0.000 1.969 394 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 394 A C 2.065 179.590 177.584 -0.099 0.000 1.169 394 A CA 0.779 52.791 52.037 -0.041 0.000 0.635 394 A CB -0.418 18.558 19.000 -0.040 0.000 0.810 394 A HN 0.296 nan 8.150 nan 0.000 0.445 395 L N -0.947 120.167 121.223 -0.181 0.000 2.291 395 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 395 L C 2.687 179.344 176.870 -0.355 0.000 1.120 395 L CA 1.214 55.817 54.840 -0.394 0.000 0.799 395 L CB -0.363 41.254 42.059 -0.737 0.000 0.925 395 L HN 0.552 nan 8.230 nan 0.000 0.446 396 Q N 0.392 120.127 119.800 -0.108 0.000 2.172 396 Q HA -0.241 4.099 4.340 -0.000 0.000 0.200 396 Q C 2.215 178.330 176.000 0.190 0.000 0.964 396 Q CA 1.265 57.181 55.803 0.189 0.000 0.855 396 Q CB 0.090 28.962 28.738 0.224 0.000 0.918 396 Q HN 0.552 nan 8.270 nan 0.000 0.444 397 Q N 0.305 120.143 119.800 0.063 0.000 2.096 397 Q HA -0.114 4.225 4.340 -0.000 0.000 0.204 397 Q C -0.927 175.079 176.000 0.011 0.000 0.982 397 Q CA 1.569 57.401 55.803 0.049 0.000 0.850 397 Q CB -0.608 28.137 28.738 0.012 0.000 0.901 397 Q HN 0.318 nan 8.270 nan 0.000 0.422 398 P HA -0.163 nan 4.420 nan 0.000 0.216 398 P C 0.397 177.559 177.300 -0.230 0.000 1.150 398 P CA 1.356 64.329 63.100 -0.212 0.000 0.837 398 P CB -0.228 31.244 31.700 -0.379 0.000 0.786 399 Y N -1.075 119.261 120.300 0.060 0.000 2.200 399 Y HA -0.145 4.405 4.550 -0.001 0.000 0.290 399 Y C 2.413 178.389 175.900 0.126 0.000 1.137 399 Y CA 0.619 58.781 58.100 0.103 0.000 1.163 399 Y CB -1.282 37.273 38.460 0.158 0.000 0.988 399 Y HN -0.257 nan 8.280 nan 0.000 0.518 400 V N 0.010 120.087 119.914 0.271 0.000 2.343 400 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 400 V C 2.219 178.437 176.094 0.206 0.000 1.051 400 V CA 2.188 64.653 62.300 0.276 0.000 1.036 400 V CB -0.533 31.436 31.823 0.244 0.000 0.654 400 V HN 0.317 nan 8.190 nan 0.000 0.451 401 E N 0.498 120.755 120.200 0.096 0.000 2.051 401 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 401 E C 2.174 178.774 176.600 -0.000 0.000 0.991 401 E CA 1.564 57.973 56.400 0.015 0.000 0.799 401 E CB -0.425 29.267 29.700 -0.014 0.000 0.748 401 E HN 0.533 nan 8.360 nan 0.000 0.449 402 A N 0.244 123.081 122.820 0.029 0.000 1.930 402 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 402 A C 2.118 179.764 177.584 0.103 0.000 1.175 402 A CA 1.286 53.355 52.037 0.052 0.000 0.627 402 A CB -0.633 18.394 19.000 0.046 0.000 0.815 402 A HN 0.374 nan 8.150 nan 0.000 0.443 403 L N -0.816 120.496 121.223 0.148 0.000 2.093 403 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 403 L C 2.181 179.085 176.870 0.055 0.000 1.085 403 L CA 1.710 56.676 54.840 0.210 0.000 0.755 403 L CB -0.618 41.660 42.059 0.365 0.000 0.904 403 L HN 0.368 nan 8.230 nan 0.000 0.435 404 L N -1.215 119.851 121.223 -0.262 0.000 2.005 404 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 404 L C 2.474 179.138 176.870 -0.343 0.000 1.072 404 L CA 2.040 56.387 54.840 -0.822 0.000 0.744 404 L CB -0.985 40.599 42.059 -0.792 0.000 0.895 404 L HN 0.243 nan 8.230 nan 0.000 0.433 405 S N -1.461 114.147 115.700 -0.153 0.000 2.368 405 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 405 S C 1.861 176.451 174.600 -0.015 0.000 1.030 405 S CA 1.608 59.766 58.200 -0.071 0.000 0.999 405 S CB -0.673 62.511 63.200 -0.027 0.000 0.844 405 S HN 0.634 nan 8.310 nan 0.000 0.459 406 Y N 2.677 122.941 120.300 -0.059 0.000 2.145 406 Y HA -0.225 4.324 4.550 -0.000 0.000 0.286 406 Y C 2.853 178.742 175.900 -0.018 0.000 1.145 406 Y CA 2.002 60.091 58.100 -0.018 0.000 1.148 406 Y CB -0.848 37.624 38.460 0.019 0.000 0.981 406 Y HN 0.407 nan 8.280 nan 0.000 0.507 407 T N -1.605 113.027 114.554 0.129 0.000 2.833 407 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 407 T C 1.926 176.598 174.700 -0.047 0.000 1.054 407 T CA 1.400 63.541 62.100 0.068 0.000 1.135 407 T CB -0.431 68.531 68.868 0.157 0.000 0.869 407 T HN 0.323 nan 8.240 nan 0.000 0.466 408 R N 0.480 120.928 120.500 -0.087 0.000 2.096 408 R HA 0.111 4.451 4.340 -0.000 0.000 0.235 408 R C 2.433 178.672 176.300 -0.102 0.000 1.127 408 R CA 1.579 57.624 56.100 -0.091 0.000 0.968 408 R CB -0.462 29.777 30.300 -0.102 0.000 0.861 408 R HN 0.462 nan 8.270 nan 0.000 0.440 409 I N 0.504 120.985 120.570 -0.148 0.000 2.584 409 I HA -0.202 3.968 4.170 -0.000 0.000 0.255 409 I C 2.468 178.465 176.117 -0.201 0.000 1.145 409 I CA 0.927 62.127 61.300 -0.167 0.000 1.462 409 I CB -0.079 37.809 38.000 -0.186 0.000 1.102 409 I HN 0.132 nan 8.210 nan 0.000 0.433 410 K N 1.309 121.541 120.400 -0.280 0.000 2.067 410 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 410 K C 0.867 177.399 176.600 -0.114 0.000 1.048 410 K CA 0.915 57.053 56.287 -0.248 0.000 0.954 410 K CB 0.273 32.564 32.500 -0.349 0.000 0.737 410 K HN 0.019 nan 8.250 nan 0.000 0.444 411 R N 1.533 121.987 120.500 -0.076 0.000 2.477 411 R HA 0.202 4.542 4.340 -0.000 0.000 0.285 411 R C -2.280 174.001 176.300 -0.031 0.000 1.415 411 R CA -1.580 54.499 56.100 -0.035 0.000 1.446 411 R CB 1.489 31.784 30.300 -0.007 0.000 1.110 411 R HN 0.287 nan 8.270 nan 0.000 0.590 412 P HA -0.075 nan 4.420 nan 0.000 0.230 412 P C 0.441 177.729 177.300 -0.019 0.000 1.158 412 P CA 0.910 63.989 63.100 -0.035 0.000 0.769 412 P CB 0.631 32.307 31.700 -0.040 0.000 0.807 413 Q N -0.774 119.019 119.800 -0.013 0.000 2.194 413 Q HA 0.109 4.449 4.340 -0.000 0.000 0.214 413 Q C -0.124 175.877 176.000 0.001 0.000 0.838 413 Q CA 0.230 56.030 55.803 -0.006 0.000 0.972 413 Q CB 0.466 29.200 28.738 -0.007 0.000 1.131 413 Q HN 0.187 nan 8.270 nan 0.000 0.498 414 D N 1.021 121.424 120.400 0.005 0.000 2.479 414 D HA 0.107 4.747 4.640 -0.000 0.000 0.247 414 D C 0.471 176.788 176.300 0.028 0.000 1.119 414 D CA -0.125 53.884 54.000 0.015 0.000 0.922 414 D CB 0.773 41.583 40.800 0.016 0.000 1.014 414 D HN -0.055 nan 8.370 nan 0.000 0.510 415 Q N 2.355 122.172 119.800 0.029 0.000 2.435 415 Q HA 0.104 4.444 4.340 -0.000 0.000 0.207 415 Q C 1.320 177.363 176.000 0.071 0.000 0.956 415 Q CA 0.599 56.428 55.803 0.044 0.000 0.917 415 Q CB 0.406 29.163 28.738 0.032 0.000 0.997 415 Q HN 0.565 nan 8.270 nan 0.000 0.497 416 L N -0.480 120.775 121.223 0.055 0.000 2.592 416 L HA 0.091 4.431 4.340 -0.000 0.000 0.227 416 L C 2.168 179.072 176.870 0.056 0.000 1.127 416 L CA 0.013 54.885 54.840 0.054 0.000 0.884 416 L CB -0.187 41.889 42.059 0.028 0.000 1.065 416 L HN 0.147 nan 8.230 nan 0.000 0.457 417 R N 0.592 121.136 120.500 0.072 0.000 2.073 417 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 417 R C 2.319 178.683 176.300 0.107 0.000 1.134 417 R CA 1.796 57.938 56.100 0.070 0.000 0.952 417 R CB -0.295 30.052 30.300 0.079 0.000 0.850 417 R HN 0.205 nan 8.270 nan 0.000 0.433 418 F N 2.451 122.407 119.950 0.010 0.000 2.046 418 F HA -0.111 4.416 4.527 -0.001 0.000 0.297 418 F C -1.063 174.744 175.800 0.013 0.000 1.123 418 F CA 1.452 59.463 58.000 0.018 0.000 1.199 418 F CB -1.088 37.928 39.000 0.028 0.000 0.972 418 F HN 0.068 nan 8.300 nan 0.000 0.474 419 P HA -0.178 nan 4.420 nan 0.000 0.218 419 P C 1.435 178.652 177.300 -0.138 0.000 1.148 419 P CA 1.760 64.750 63.100 -0.183 0.000 0.822 419 P CB -0.295 31.387 31.700 -0.031 0.000 0.784 420 R N -0.914 119.540 120.500 -0.077 0.000 2.096 420 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 420 R C 2.639 178.883 176.300 -0.093 0.000 1.127 420 R CA 1.494 57.554 56.100 -0.067 0.000 0.968 420 R CB -0.617 29.658 30.300 -0.042 0.000 0.861 420 R HN 0.210 nan 8.270 nan 0.000 0.440 421 M N 0.250 119.779 119.600 -0.119 0.000 2.086 421 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 421 M C 2.120 178.336 176.300 -0.140 0.000 1.067 421 M CA 1.688 56.911 55.300 -0.129 0.000 1.116 421 M CB -0.232 32.297 32.600 -0.118 0.000 1.348 421 M HN 0.133 nan 8.290 nan 0.000 0.407 422 L N -0.652 120.432 121.223 -0.232 0.000 2.191 422 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 422 L C 2.500 179.307 176.870 -0.104 0.000 1.103 422 L CA 0.514 55.237 54.840 -0.195 0.000 0.769 422 L CB -0.598 41.281 42.059 -0.300 0.000 0.908 422 L HN 0.379 nan 8.230 nan 0.000 0.438 423 M N -0.310 119.236 119.600 -0.090 0.000 2.279 423 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 423 M C 2.122 178.422 176.300 0.000 0.000 1.062 423 M CA 1.479 56.754 55.300 -0.041 0.000 1.099 423 M CB -0.819 31.761 32.600 -0.034 0.000 1.394 423 M HN 0.102 nan 8.290 nan 0.000 0.426 424 K N 0.256 120.665 120.400 0.015 0.000 2.211 424 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 424 K C 2.051 178.716 176.600 0.109 0.000 1.050 424 K CA 0.818 57.179 56.287 0.123 0.000 0.945 424 K CB -0.612 31.957 32.500 0.117 0.000 0.732 424 K HN 0.408 nan 8.250 nan 0.000 0.451 425 L N 0.688 121.929 121.223 0.030 0.000 2.079 425 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 425 L C 2.335 179.197 176.870 -0.013 0.000 1.081 425 L CA 0.866 55.708 54.840 0.004 0.000 0.752 425 L CB -0.741 41.313 42.059 -0.009 0.000 0.896 425 L HN -0.112 nan 8.230 nan 0.000 0.433 426 V N -0.976 118.933 119.914 -0.008 0.000 2.261 426 V HA -0.255 3.864 4.120 -0.000 0.000 0.246 426 V C 2.562 178.641 176.094 -0.025 0.000 1.047 426 V CA 2.041 64.332 62.300 -0.015 0.000 1.015 426 V CB -0.595 31.222 31.823 -0.009 0.000 0.642 426 V HN 0.359 nan 8.190 nan 0.000 0.446 427 S N 0.132 115.830 115.700 -0.003 0.000 2.383 427 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 427 S C 1.924 176.424 174.600 -0.167 0.000 1.030 427 S CA 1.541 59.724 58.200 -0.029 0.000 1.002 427 S CB -0.452 62.811 63.200 0.105 0.000 0.829 427 S HN 0.455 nan 8.310 nan 0.000 0.467 428 L N 0.835 121.931 121.223 -0.213 0.000 2.131 428 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 428 L C 2.702 179.461 176.870 -0.185 0.000 1.092 428 L CA 0.852 55.507 54.840 -0.309 0.000 0.759 428 L CB -0.340 41.579 42.059 -0.233 0.000 0.903 428 L HN 0.163 nan 8.230 nan 0.000 0.435 429 R N -0.441 119.994 120.500 -0.108 0.000 2.081 429 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 429 R C 2.254 178.512 176.300 -0.070 0.000 1.131 429 R CA 1.671 57.728 56.100 -0.070 0.000 0.960 429 R CB -1.353 28.923 30.300 -0.041 0.000 0.856 429 R HN 0.292 nan 8.270 nan 0.000 0.436 430 T N 2.126 116.635 114.554 -0.075 0.000 2.708 430 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 430 T C 2.021 176.677 174.700 -0.075 0.000 1.037 430 T CA 1.103 63.165 62.100 -0.063 0.000 1.146 430 T CB -0.192 68.644 68.868 -0.054 0.000 0.865 430 T HN 0.125 nan 8.240 nan 0.000 0.435 431 L N 0.954 122.097 121.223 -0.134 0.000 2.083 431 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 431 L C 2.855 179.683 176.870 -0.071 0.000 1.083 431 L CA 1.127 55.882 54.840 -0.143 0.000 0.752 431 L CB -0.629 41.244 42.059 -0.309 0.000 0.899 431 L HN 0.300 nan 8.230 nan 0.000 0.433 432 S N -0.898 114.749 115.700 -0.088 0.000 2.383 432 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 432 S C 2.259 176.869 174.600 0.016 0.000 1.030 432 S CA 1.883 60.061 58.200 -0.037 0.000 1.002 432 S CB -0.135 63.038 63.200 -0.046 0.000 0.829 432 S HN 0.371 nan 8.310 nan 0.000 0.467 433 S N 0.175 115.869 115.700 -0.010 0.000 2.368 433 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 433 S C 1.821 176.415 174.600 -0.010 0.000 1.030 433 S CA 1.325 59.516 58.200 -0.015 0.000 0.999 433 S CB -0.473 62.711 63.200 -0.027 0.000 0.844 433 S HN 0.454 nan 8.310 nan 0.000 0.459 434 V N 1.783 121.710 119.914 0.021 0.000 2.332 434 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 434 V C 2.316 178.462 176.094 0.086 0.000 1.055 434 V CA 2.109 64.448 62.300 0.066 0.000 1.038 434 V CB -0.825 31.063 31.823 0.110 0.000 0.651 434 V HN 0.670 nan 8.190 nan 0.000 0.450 435 H N -0.144 118.933 119.070 0.011 0.000 2.353 435 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 435 H C 2.456 177.645 175.328 -0.232 0.000 1.090 435 H CA 1.808 57.793 56.048 -0.104 0.000 1.327 435 H CB 0.115 29.796 29.762 -0.136 0.000 1.383 435 H HN 0.410 nan 8.280 nan 0.000 0.508 436 S N 0.450 115.988 115.700 -0.272 0.000 2.370 436 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 436 S C 1.947 176.441 174.600 -0.177 0.000 1.033 436 S CA 1.592 59.644 58.200 -0.247 0.000 1.011 436 S CB -0.125 63.021 63.200 -0.091 0.000 0.852 436 S HN 0.564 nan 8.310 nan 0.000 0.457 437 E N 0.389 120.507 120.200 -0.136 0.000 2.150 437 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 437 E C 2.180 178.738 176.600 -0.071 0.000 0.985 437 E CA 0.976 57.332 56.400 -0.073 0.000 0.814 437 E CB -0.086 29.573 29.700 -0.068 0.000 0.752 437 E HN 0.353 nan 8.360 nan 0.000 0.466 438 Q N 0.873 120.524 119.800 -0.249 0.000 2.046 438 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 438 Q C 2.246 178.056 176.000 -0.316 0.000 0.975 438 Q CA 1.735 57.310 55.803 -0.380 0.000 0.836 438 Q CB -0.340 27.842 28.738 -0.926 0.000 0.896 438 Q HN 0.282 nan 8.270 nan 0.000 0.428 439 V N -0.263 119.413 119.914 -0.396 0.000 2.594 439 V HA -0.138 3.981 4.120 -0.000 0.000 0.253 439 V C 1.997 178.035 176.094 -0.093 0.000 1.069 439 V CA 1.965 64.119 62.300 -0.243 0.000 1.082 439 V CB -0.759 30.904 31.823 -0.266 0.000 0.680 439 V HN 0.476 nan 8.190 nan 0.000 0.469 440 F N 1.833 121.676 119.950 -0.180 0.000 2.163 440 F HA 0.147 4.674 4.527 -0.001 0.000 0.297 440 F C 2.378 178.119 175.800 -0.098 0.000 1.094 440 F CA 1.667 59.600 58.000 -0.112 0.000 1.290 440 F CB -0.559 38.382 39.000 -0.098 0.000 1.017 440 F HN 0.238 nan 8.300 nan 0.000 0.483 441 A N 0.624 123.465 122.820 0.034 0.000 2.019 441 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 441 A C 2.209 179.703 177.584 -0.150 0.000 1.164 441 A CA 1.581 53.587 52.037 -0.051 0.000 0.644 441 A CB -1.084 17.911 19.000 -0.008 0.000 0.805 441 A HN 0.526 nan 8.150 nan 0.000 0.449 442 L N -1.058 120.070 121.223 -0.159 0.000 2.056 442 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 442 L C 2.726 179.488 176.870 -0.181 0.000 1.078 442 L CA 1.705 56.446 54.840 -0.165 0.000 0.749 442 L CB -0.464 41.530 42.059 -0.109 0.000 0.901 442 L HN 0.525 nan 8.230 nan 0.000 0.433 443 R N 0.966 121.329 120.500 -0.228 0.000 2.081 443 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 443 R C 2.139 178.276 176.300 -0.271 0.000 1.131 443 R CA 1.474 57.422 56.100 -0.252 0.000 0.960 443 R CB -0.352 29.750 30.300 -0.329 0.000 0.856 443 R HN 0.287 nan 8.270 nan 0.000 0.436 444 L N 0.113 121.132 121.223 -0.340 0.000 2.291 444 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 444 L C 1.837 178.612 176.870 -0.158 0.000 1.120 444 L CA 1.153 55.843 54.840 -0.250 0.000 0.799 444 L CB -0.214 41.704 42.059 -0.236 0.000 0.925 444 L HN 0.379 nan 8.230 nan 0.000 0.446 445 Q N -1.153 118.554 119.800 -0.155 0.000 2.319 445 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 445 Q C -0.087 175.838 176.000 -0.125 0.000 0.896 445 Q CA -0.047 55.678 55.803 -0.130 0.000 0.942 445 Q CB 0.464 29.116 28.738 -0.143 0.000 1.083 445 Q HN 0.159 nan 8.270 nan 0.000 0.510 446 D N 0.916 121.241 120.400 -0.125 0.000 2.907 446 D HA -0.137 4.503 4.640 -0.000 0.000 0.226 446 D C -1.142 175.097 176.300 -0.101 0.000 1.141 446 D CA 0.765 54.705 54.000 -0.100 0.000 0.779 446 D CB -0.585 40.167 40.800 -0.079 0.000 1.095 446 D HN 0.205 nan 8.370 nan 0.000 0.430 447 K N 1.103 121.423 120.400 -0.134 0.000 2.281 447 K HA 0.282 4.602 4.320 -0.000 0.000 0.272 447 K C 0.361 176.926 176.600 -0.057 0.000 1.048 447 K CA -0.783 55.411 56.287 -0.155 0.000 0.898 447 K CB 1.428 33.716 32.500 -0.352 0.000 1.128 447 K HN -0.090 nan 8.250 nan 0.000 0.460 448 K N 3.076 123.485 120.400 0.016 0.000 2.118 448 K HA 0.372 4.692 4.320 -0.000 0.000 0.267 448 K C 0.334 177.035 176.600 0.168 0.000 0.991 448 K CA -0.588 55.738 56.287 0.066 0.000 0.916 448 K CB 1.275 33.801 32.500 0.043 0.000 1.041 448 K HN 0.434 nan 8.250 nan 0.000 0.455 449 L N 2.987 124.311 121.223 0.169 0.000 2.421 449 L HA 0.311 4.651 4.340 -0.000 0.000 0.263 449 L C -1.886 175.054 176.870 0.116 0.000 1.122 449 L CA -2.020 52.939 54.840 0.198 0.000 0.804 449 L CB 0.402 42.589 42.059 0.214 0.000 1.150 449 L HN 0.325 nan 8.230 nan 0.000 0.457 450 P HA 0.155 nan 4.420 nan 0.000 0.271 450 P C -2.154 175.151 177.300 0.008 0.000 1.218 450 P CA -1.211 61.912 63.100 0.039 0.000 0.780 450 P CB 0.137 31.848 31.700 0.019 0.000 0.901 451 P HA -0.240 nan 4.420 nan 0.000 0.219 451 P C 1.487 178.752 177.300 -0.058 0.000 1.161 451 P CA 1.191 64.278 63.100 -0.022 0.000 0.909 451 P CB -0.177 31.512 31.700 -0.019 0.000 0.793 452 L N -1.491 119.685 121.223 -0.079 0.000 2.083 452 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 452 L C 2.252 178.983 176.870 -0.231 0.000 1.083 452 L CA 1.733 56.493 54.840 -0.133 0.000 0.752 452 L CB -1.003 40.980 42.059 -0.125 0.000 0.899 452 L HN -0.098 nan 8.230 nan 0.000 0.433 453 L N -2.032 119.060 121.223 -0.219 0.000 2.072 453 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 453 L C 2.621 179.371 176.870 -0.200 0.000 1.079 453 L CA 1.212 55.839 54.840 -0.356 0.000 0.752 453 L CB -0.865 41.139 42.059 -0.092 0.000 0.906 453 L HN 0.213 nan 8.230 nan 0.000 0.436 454 S N -0.294 115.381 115.700 -0.042 0.000 2.370 454 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 454 S C 1.941 176.529 174.600 -0.020 0.000 1.033 454 S CA 1.450 59.664 58.200 0.022 0.000 1.011 454 S CB -0.166 63.051 63.200 0.028 0.000 0.852 454 S HN 0.374 nan 8.310 nan 0.000 0.457 455 E N -0.036 120.118 120.200 -0.077 0.000 2.171 455 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 455 E C 1.645 178.180 176.600 -0.108 0.000 0.997 455 E CA 1.433 57.784 56.400 -0.081 0.000 0.810 455 E CB -0.106 29.538 29.700 -0.094 0.000 0.738 455 E HN 0.627 nan 8.360 nan 0.000 0.467 456 I N -1.542 118.882 120.570 -0.243 0.000 3.035 456 I HA -0.066 4.103 4.170 -0.000 0.000 0.271 456 I C 1.524 177.608 176.117 -0.054 0.000 1.190 456 I CA 0.163 61.289 61.300 -0.290 0.000 1.472 456 I CB 0.027 37.609 38.000 -0.696 0.000 1.116 456 I HN 0.134 nan 8.210 nan 0.000 0.443 457 W N 0.385 121.723 121.300 0.064 0.000 2.835 457 W HA 0.285 4.945 4.660 -0.000 0.000 0.278 457 W C 0.210 176.756 176.519 0.044 0.000 1.075 457 W CA -0.417 56.978 57.345 0.084 0.000 1.439 457 W CB -0.171 29.378 29.460 0.147 0.000 0.927 457 W HN -0.120 nan 8.180 nan 0.000 0.604 458 D N 1.121 121.662 120.400 0.235 0.000 2.256 458 D HA 0.152 4.792 4.640 -0.000 0.000 0.250 458 D C 1.302 177.665 176.300 0.105 0.000 1.093 458 D CA 0.074 54.158 54.000 0.140 0.000 0.882 458 D CB 3.352 44.209 40.800 0.097 0.000 1.185 458 D HN -0.298 nan 8.370 nan 0.000 0.437 459 V N 2.027 121.996 119.914 0.092 0.000 2.283 459 V HA -0.114 4.006 4.120 -0.000 0.000 0.243 459 V C 1.336 177.462 176.094 0.053 0.000 1.039 459 V CA 2.274 64.619 62.300 0.075 0.000 1.016 459 V CB -1.524 30.348 31.823 0.081 0.000 0.650 459 V HN 0.990 nan 8.190 nan 0.000 0.449 460 H N 0.000 119.097 119.070 0.045 0.000 2.539 460 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 460 H CA 0.000 56.065 56.048 0.028 0.000 1.023 460 H CB 0.000 29.777 29.762 0.026 0.000 1.292 460 H HN 0.000 nan 8.280 nan 0.000 0.496