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 3g42_1_C DATA FIRST_RESID 219 DATA SEQUENCE DPMKNTcKLL VVADHRFYRY MGRGEESTTT NYLIELIDRV DDIYRNTAWD DATA SEQUENCE NAGFKGYGIQ IEQIRILKSP QEVKPGEKHY NMAKSYPNEE KDAWDVKMLL DATA SEQUENCE EQFSFDIAEE ASKVcLAHLF TYQDFDMGTL GLAYVGSPRA NSHGGVcPKA DATA SEQUENCE YYSPVGKKNI YLNSGLTSTK NYGKTILTKE ADLVTTHELG HNFGAEHDPD DATA SEQUENCE GLAEcAPNED QGGKYVMYPI AVSGDHENNK MFSQcSKQSI YKTIESKAQE DATA SEQUENCE cFQERS 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 219 D HA 0.000 nan 4.640 nan 0.000 0.175 219 D C 0.000 176.329 176.300 0.048 0.000 2.045 219 D CA 0.000 54.026 54.000 0.044 0.000 0.868 219 D CB 0.000 40.818 40.800 0.030 0.000 0.688 220 P HA -0.085 nan 4.420 nan 0.000 0.229 220 P C 0.863 178.145 177.300 -0.030 0.000 1.147 220 P CA 0.932 64.028 63.100 -0.005 0.000 0.766 220 P CB 0.051 31.748 31.700 -0.005 0.000 0.775 221 M N -1.434 118.166 119.600 -0.000 0.000 2.551 221 M HA 0.089 4.569 4.480 -0.000 0.000 0.252 221 M C 0.064 176.377 176.300 0.023 0.000 1.219 221 M CA 0.683 55.982 55.300 -0.002 0.000 0.978 221 M CB -0.020 32.583 32.600 0.005 0.000 1.533 221 M HN -0.097 nan 8.290 nan 0.000 0.474 222 K N 1.601 122.029 120.400 0.047 0.000 2.753 222 K HA 0.240 4.560 4.320 -0.000 0.000 0.185 222 K C -0.014 176.721 176.600 0.225 0.000 1.071 222 K CA -0.073 56.296 56.287 0.137 0.000 0.999 222 K CB 0.266 32.848 32.500 0.136 0.000 1.244 222 K HN 0.403 nan 8.250 nan 0.000 0.594 223 N N -0.978 117.804 118.700 0.137 0.000 2.143 223 N HA 0.029 4.769 4.740 -0.000 0.000 0.229 223 N C -0.684 174.916 175.510 0.151 0.000 1.294 223 N CA -0.492 52.586 53.050 0.045 0.000 0.883 223 N CB 1.013 39.207 38.487 -0.488 0.000 1.148 223 N HN -0.084 nan 8.380 nan 0.000 0.511 224 T N 0.925 115.503 114.554 0.040 0.000 2.840 224 T HA 0.243 4.593 4.350 -0.000 0.000 0.287 224 T C -0.952 173.481 174.700 -0.445 0.000 0.991 224 T CA -0.500 61.505 62.100 -0.157 0.000 0.964 224 T CB 1.653 70.473 68.868 -0.080 0.000 0.954 224 T HN 0.248 nan 8.240 nan 0.000 0.438 225 c N 6.119 124.296 118.600 -0.705 0.000 2.349 225 c HA 0.387 4.957 4.570 -0.000 0.000 0.348 225 c C 0.353 174.277 174.090 -0.277 0.000 1.223 225 c CA -0.875 55.024 56.329 -0.716 0.000 1.746 225 c CB -1.243 40.828 42.510 -0.732 0.000 2.360 225 c HN 0.627 nan 8.230 nan 0.000 0.533 226 K N 5.986 126.278 120.400 -0.180 0.000 2.298 226 K HA 0.480 4.800 4.320 -0.000 0.000 0.280 226 K C -0.380 176.189 176.600 -0.052 0.000 1.032 226 K CA 0.134 56.369 56.287 -0.087 0.000 0.958 226 K CB 0.934 33.400 32.500 -0.057 0.000 0.978 226 K HN 0.716 nan 8.250 nan 0.000 0.472 227 L N 2.460 123.673 121.223 -0.016 0.000 2.333 227 L HA 0.479 4.819 4.340 -0.000 0.000 0.269 227 L C -0.433 176.469 176.870 0.053 0.000 1.010 227 L CA -1.416 53.441 54.840 0.028 0.000 0.818 227 L CB 1.242 43.333 42.059 0.054 0.000 1.306 227 L HN 0.287 nan 8.230 nan 0.000 0.430 228 L N 2.618 123.890 121.223 0.083 0.000 2.280 228 L HA 0.558 4.898 4.340 -0.000 0.000 0.287 228 L C -0.802 176.173 176.870 0.177 0.000 1.023 228 L CA -0.178 54.723 54.840 0.101 0.000 0.819 228 L CB 1.509 43.613 42.059 0.076 0.000 1.212 228 L HN 0.276 nan 8.230 nan 0.000 0.420 229 V N 6.162 126.184 119.914 0.181 0.000 2.370 229 V HA 0.557 4.677 4.120 -0.000 0.000 0.283 229 V C -0.329 175.903 176.094 0.229 0.000 1.023 229 V CA -0.570 61.882 62.300 0.253 0.000 0.857 229 V CB 1.715 33.669 31.823 0.218 0.000 0.985 229 V HN 0.549 nan 8.190 nan 0.000 0.443 230 V N 3.946 124.014 119.914 0.257 0.000 2.540 230 V HA 0.798 4.918 4.120 -0.000 0.000 0.302 230 V C 0.205 176.402 176.094 0.171 0.000 1.035 230 V CA -0.620 61.813 62.300 0.221 0.000 0.873 230 V CB 1.859 33.860 31.823 0.297 0.000 0.992 230 V HN 0.943 nan 8.190 nan 0.000 0.428 231 A N 3.517 126.432 122.820 0.158 0.000 2.273 231 A HA 0.713 5.033 4.320 -0.000 0.000 0.315 231 A C -0.158 177.562 177.584 0.227 0.000 1.256 231 A CA -0.666 51.450 52.037 0.133 0.000 0.851 231 A CB 0.464 19.555 19.000 0.153 0.000 1.172 231 A HN 0.916 nan 8.150 nan 0.000 0.508 232 D N 1.652 122.199 120.400 0.246 0.000 2.414 232 D HA -0.042 4.598 4.640 -0.000 0.000 0.251 232 D C 1.311 177.771 176.300 0.265 0.000 1.252 232 D CA 0.170 54.322 54.000 0.254 0.000 0.999 232 D CB 0.089 41.019 40.800 0.217 0.000 1.093 232 D HN 0.690 nan 8.370 nan 0.000 0.515 233 H N -0.118 119.069 119.070 0.195 0.000 2.456 233 H HA -0.030 4.526 4.556 -0.000 0.000 0.296 233 H C 1.474 176.968 175.328 0.278 0.000 1.079 233 H CA 1.074 57.246 56.048 0.207 0.000 1.322 233 H CB -0.177 29.666 29.762 0.134 0.000 1.388 233 H HN 0.375 nan 8.280 nan 0.000 0.538 234 R N -0.331 120.028 120.500 -0.236 0.000 2.075 234 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 234 R C 2.253 178.700 176.300 0.245 0.000 1.126 234 R CA 1.429 57.563 56.100 0.058 0.000 0.963 234 R CB -0.448 29.876 30.300 0.040 0.000 0.858 234 R HN 0.246 nan 8.270 nan 0.000 0.435 235 F N 0.323 120.355 119.950 0.136 0.000 2.234 235 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 235 F C 2.132 177.970 175.800 0.063 0.000 1.087 235 F CA 0.976 59.049 58.000 0.121 0.000 1.340 235 F CB -0.193 38.907 39.000 0.166 0.000 1.031 235 F HN -0.043 nan 8.300 nan 0.000 0.500 236 Y N 1.117 121.517 120.300 0.167 0.000 2.114 236 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 236 Y C 2.820 178.649 175.900 -0.117 0.000 1.143 236 Y CA 2.388 60.526 58.100 0.063 0.000 1.135 236 Y CB -0.738 37.783 38.460 0.102 0.000 0.980 236 Y HN 0.037 nan 8.280 nan 0.000 0.499 237 R N -1.315 119.097 120.500 -0.147 0.000 2.062 237 R HA -0.193 4.147 4.340 -0.000 0.000 0.231 237 R C 2.039 177.944 176.300 -0.659 0.000 1.136 237 R CA 2.136 57.963 56.100 -0.456 0.000 0.948 237 R CB -0.709 29.299 30.300 -0.486 0.000 0.845 237 R HN 0.453 nan 8.270 nan 0.000 0.430 238 Y N -0.956 119.075 120.300 -0.448 0.000 2.365 238 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 238 Y C 2.221 177.637 175.900 -0.807 0.000 1.119 238 Y CA 0.454 58.134 58.100 -0.699 0.000 1.203 238 Y CB 0.241 38.000 38.460 -1.169 0.000 1.026 238 Y HN 0.055 nan 8.280 nan 0.000 0.549 239 M N -1.650 117.488 119.600 -0.770 0.000 2.691 239 M HA 0.241 4.721 4.480 -0.000 0.000 0.261 239 M C 1.972 177.874 176.300 -0.662 0.000 1.227 239 M CA 0.894 55.647 55.300 -0.913 0.000 1.197 239 M CB -0.960 30.589 32.600 -1.753 0.000 1.294 239 M HN 0.214 nan 8.290 nan 0.000 0.508 240 G N -0.228 108.257 108.800 -0.525 0.000 3.233 240 G HA2 0.021 3.981 3.960 -0.000 0.000 0.227 240 G HA3 0.021 3.981 3.960 -0.000 0.000 0.227 240 G C 0.439 175.116 174.900 -0.373 0.000 1.175 240 G CA -0.187 44.715 45.100 -0.330 0.000 0.781 240 G HN 0.328 nan 8.290 nan 0.000 0.542 241 R N -0.874 119.383 120.500 -0.405 0.000 3.758 241 R HA -0.190 4.150 4.340 -0.000 0.000 0.299 241 R C 1.471 177.505 176.300 -0.442 0.000 1.182 241 R CA 0.856 56.741 56.100 -0.357 0.000 0.809 241 R CB -2.322 27.836 30.300 -0.236 0.000 1.249 241 R HN 1.351 nan 8.270 nan 0.000 0.497 242 G N -0.083 108.275 108.800 -0.736 0.000 2.225 242 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.267 242 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.267 242 G C -0.185 174.258 174.900 -0.761 0.000 1.024 242 G CA 0.900 45.400 45.100 -0.999 0.000 0.784 242 G HN 0.526 nan 8.290 nan 0.000 0.507 243 E N -1.018 118.807 120.200 -0.626 0.000 2.234 243 E HA 0.384 4.733 4.350 -0.000 0.000 0.266 243 E C 0.815 177.438 176.600 0.039 0.000 0.877 243 E CA -0.526 55.772 56.400 -0.169 0.000 0.758 243 E CB 1.733 31.365 29.700 -0.113 0.000 1.170 243 E HN 0.280 nan 8.360 nan 0.000 0.415 244 E N 2.062 122.413 120.200 0.251 0.000 2.051 244 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 244 E C 1.673 178.368 176.600 0.159 0.000 0.991 244 E CA 2.041 58.614 56.400 0.288 0.000 0.799 244 E CB 0.188 30.006 29.700 0.196 0.000 0.748 244 E HN 0.537 nan 8.360 nan 0.000 0.449 245 S N -0.263 115.495 115.700 0.097 0.000 2.353 245 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 245 S C 2.171 176.811 174.600 0.068 0.000 1.035 245 S CA 1.773 60.014 58.200 0.068 0.000 1.025 245 S CB -1.077 62.149 63.200 0.043 0.000 0.902 245 S HN 0.252 nan 8.310 nan 0.000 0.440 246 T N 2.208 116.787 114.554 0.042 0.000 2.720 246 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 246 T C 2.034 176.789 174.700 0.091 0.000 1.037 246 T CA 2.040 64.162 62.100 0.036 0.000 1.144 246 T CB -1.131 67.715 68.868 -0.037 0.000 0.864 246 T HN 0.625 nan 8.240 nan 0.000 0.444 247 T N 1.767 116.384 114.554 0.105 0.000 2.708 247 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 247 T C 2.316 177.150 174.700 0.222 0.000 1.037 247 T CA 1.656 63.881 62.100 0.208 0.000 1.146 247 T CB -0.716 68.338 68.868 0.310 0.000 0.865 247 T HN 0.412 nan 8.240 nan 0.000 0.435 248 T N 2.692 117.342 114.554 0.162 0.000 2.746 248 T HA -0.092 4.257 4.350 -0.000 0.000 0.267 248 T C 2.031 176.785 174.700 0.091 0.000 1.039 248 T CA 0.973 63.140 62.100 0.112 0.000 1.142 248 T CB -0.346 68.576 68.868 0.090 0.000 0.866 248 T HN 0.324 nan 8.240 nan 0.000 0.444 249 N N 0.480 119.238 118.700 0.097 0.000 2.188 249 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 249 N C 1.591 177.146 175.510 0.076 0.000 1.018 249 N CA 0.948 54.039 53.050 0.069 0.000 0.858 249 N CB -0.540 37.983 38.487 0.060 0.000 0.989 249 N HN 0.476 nan 8.380 nan 0.000 0.426 250 Y N 1.824 122.137 120.300 0.022 0.000 2.128 250 Y HA -0.112 4.438 4.550 -0.000 0.000 0.284 250 Y C 2.250 178.134 175.900 -0.025 0.000 1.154 250 Y CA 1.445 59.561 58.100 0.028 0.000 1.149 250 Y CB -0.294 38.221 38.460 0.090 0.000 0.976 250 Y HN -0.040 nan 8.280 nan 0.000 0.505 251 L N -0.604 120.693 121.223 0.122 0.000 2.056 251 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 251 L C 2.393 179.182 176.870 -0.136 0.000 1.078 251 L CA 1.248 56.001 54.840 -0.145 0.000 0.749 251 L CB -0.557 41.357 42.059 -0.242 0.000 0.901 251 L HN 0.283 nan 8.230 nan 0.000 0.433 252 I N -0.134 120.401 120.570 -0.058 0.000 2.163 252 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 252 I C 2.516 178.595 176.117 -0.064 0.000 1.085 252 I CA 1.463 62.737 61.300 -0.043 0.000 1.347 252 I CB -0.240 37.752 38.000 -0.013 0.000 1.044 252 I HN 0.306 nan 8.210 nan 0.000 0.408 253 E N 0.562 120.706 120.200 -0.092 0.000 2.072 253 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 253 E C 2.259 178.778 176.600 -0.135 0.000 0.985 253 E CA 1.045 57.379 56.400 -0.111 0.000 0.801 253 E CB -0.104 29.514 29.700 -0.136 0.000 0.750 253 E HN 0.455 nan 8.360 nan 0.000 0.452 254 L N 1.068 122.167 121.223 -0.205 0.000 2.017 254 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 254 L C 2.225 179.064 176.870 -0.052 0.000 1.073 254 L CA 1.048 55.791 54.840 -0.161 0.000 0.745 254 L CB -0.103 41.834 42.059 -0.205 0.000 0.894 254 L HN 0.118 nan 8.230 nan 0.000 0.432 255 I N 0.304 120.845 120.570 -0.048 0.000 2.286 255 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 255 I C 2.208 178.325 176.117 -0.001 0.000 1.115 255 I CA 1.777 63.076 61.300 -0.001 0.000 1.392 255 I CB -1.388 36.612 38.000 0.000 0.000 1.065 255 I HN 0.459 nan 8.210 nan 0.000 0.418 256 D N 0.782 121.172 120.400 -0.017 0.000 2.117 256 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 256 D C 2.366 178.672 176.300 0.010 0.000 0.987 256 D CA 1.327 55.324 54.000 -0.005 0.000 0.829 256 D CB 0.102 40.892 40.800 -0.016 0.000 0.961 256 D HN 0.190 nan 8.370 nan 0.000 0.460 257 R N -0.339 120.160 120.500 -0.001 0.000 2.092 257 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 257 R C 2.405 178.737 176.300 0.054 0.000 1.119 257 R CA 0.892 56.999 56.100 0.012 0.000 0.970 257 R CB -0.268 30.025 30.300 -0.012 0.000 0.864 257 R HN 0.162 nan 8.270 nan 0.000 0.440 258 V N 1.467 121.424 119.914 0.072 0.000 2.358 258 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 258 V C 1.875 178.103 176.094 0.223 0.000 1.047 258 V CA 2.100 64.489 62.300 0.148 0.000 1.035 258 V CB -0.476 31.424 31.823 0.129 0.000 0.658 258 V HN 0.303 nan 8.190 nan 0.000 0.452 259 D N 0.064 120.540 120.400 0.126 0.000 2.178 259 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 259 D C 1.738 178.139 176.300 0.168 0.000 0.980 259 D CA 1.232 55.311 54.000 0.132 0.000 0.842 259 D CB -0.135 40.697 40.800 0.053 0.000 0.948 259 D HN 0.382 nan 8.370 nan 0.000 0.472 260 D N -0.295 120.173 120.400 0.114 0.000 2.144 260 D HA -0.121 4.518 4.640 -0.000 0.000 0.199 260 D C 2.202 178.561 176.300 0.099 0.000 0.984 260 D CA 0.640 54.691 54.000 0.086 0.000 0.834 260 D CB -0.169 40.659 40.800 0.047 0.000 0.955 260 D HN 0.392 nan 8.370 nan 0.000 0.465 261 I N -0.237 120.407 120.570 0.124 0.000 2.202 261 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 261 I C 2.122 178.300 176.117 0.101 0.000 1.091 261 I CA 0.955 62.299 61.300 0.073 0.000 1.368 261 I CB -0.279 37.740 38.000 0.031 0.000 1.058 261 I HN -0.002 nan 8.210 nan 0.000 0.410 262 Y N 0.829 121.227 120.300 0.164 0.000 2.133 262 Y HA -0.169 4.381 4.550 -0.000 0.000 0.287 262 Y C 2.823 178.857 175.900 0.222 0.000 1.134 262 Y CA 1.383 59.640 58.100 0.262 0.000 1.133 262 Y CB -0.493 38.095 38.460 0.213 0.000 0.987 262 Y HN -0.047 nan 8.280 nan 0.000 0.502 263 R N 0.139 120.831 120.500 0.320 0.000 2.096 263 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 263 R C 1.293 177.664 176.300 0.118 0.000 1.139 263 R CA 1.658 57.885 56.100 0.212 0.000 0.952 263 R CB -0.383 29.995 30.300 0.130 0.000 0.854 263 R HN 0.394 nan 8.270 nan 0.000 0.436 264 N N 0.054 118.789 118.700 0.059 0.000 2.461 264 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 264 N C -0.213 175.242 175.510 -0.092 0.000 1.134 264 N CA 0.471 53.518 53.050 -0.005 0.000 0.878 264 N CB 0.432 38.916 38.487 -0.004 0.000 0.972 264 N HN 0.058 nan 8.380 nan 0.000 0.456 265 T N 0.979 115.417 114.554 -0.193 0.000 2.817 265 T HA 0.401 4.750 4.350 -0.000 0.000 0.293 265 T C 0.212 174.555 174.700 -0.596 0.000 0.964 265 T CA -0.492 61.303 62.100 -0.509 0.000 1.085 265 T CB 1.362 69.623 68.868 -1.013 0.000 0.921 265 T HN 0.082 nan 8.240 nan 0.000 0.502 266 A N 3.389 125.967 122.820 -0.403 0.000 2.478 266 A HA 0.357 4.677 4.320 -0.000 0.000 0.327 266 A C 0.673 178.152 177.584 -0.175 0.000 1.431 266 A CA -0.823 51.107 52.037 -0.178 0.000 1.014 266 A CB -0.268 18.702 19.000 -0.049 0.000 1.143 266 A HN 1.114 nan 8.150 nan 0.000 0.532 267 W N 1.076 122.521 121.300 0.242 0.000 2.387 267 W HA -0.127 4.532 4.660 -0.000 0.000 0.272 267 W C 1.061 177.615 176.519 0.058 0.000 1.224 267 W CA 1.262 58.737 57.345 0.217 0.000 1.210 267 W CB 0.133 29.852 29.460 0.432 0.000 1.125 267 W HN 0.821 nan 8.180 nan 0.000 0.572 268 D N -1.956 118.560 120.400 0.193 0.000 2.431 268 D HA -0.016 4.624 4.640 -0.000 0.000 0.213 268 D C 0.439 176.719 176.300 -0.034 0.000 1.130 268 D CA 0.059 54.002 54.000 -0.095 0.000 0.834 268 D CB -0.992 39.686 40.800 -0.202 0.000 0.985 268 D HN 0.006 nan 8.370 nan 0.000 0.504 269 N N -0.541 118.163 118.700 0.007 0.000 2.753 269 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 269 N C 0.323 175.840 175.510 0.012 0.000 1.097 269 N CA 1.113 54.157 53.050 -0.010 0.000 0.786 269 N CB -1.133 37.337 38.487 -0.029 0.000 1.137 269 N HN 0.560 nan 8.380 nan 0.000 0.566 270 A N -0.243 122.608 122.820 0.051 0.000 2.677 270 A HA 0.749 5.069 4.320 -0.000 0.000 0.197 270 A C 1.466 179.114 177.584 0.107 0.000 1.471 270 A CA 0.648 52.725 52.037 0.065 0.000 1.527 270 A CB -0.506 18.530 19.000 0.061 0.000 1.695 270 A HN 0.170 nan 8.150 nan 0.000 0.557 271 G N -1.206 107.688 108.800 0.156 0.000 3.126 271 G HA2 0.312 4.272 3.960 -0.000 0.000 0.224 271 G HA3 0.312 4.272 3.960 -0.000 0.000 0.224 271 G C -0.136 174.932 174.900 0.280 0.000 1.142 271 G CA 0.009 45.214 45.100 0.176 0.000 0.759 271 G HN 0.255 nan 8.290 nan 0.000 0.550 272 F N 3.063 123.148 119.950 0.224 0.000 2.652 272 F HA 0.398 4.925 4.527 -0.000 0.000 0.352 272 F C 0.916 177.012 175.800 0.492 0.000 1.259 272 F CA -0.705 57.535 58.000 0.399 0.000 1.249 272 F CB -0.320 38.962 39.000 0.469 0.000 1.628 272 F HN 0.147 nan 8.300 nan 0.000 0.654 273 K N 0.193 120.761 120.400 0.280 0.000 2.318 273 K HA 0.834 5.154 4.320 -0.000 0.000 0.265 273 K C 0.496 177.174 176.600 0.130 0.000 1.055 273 K CA -0.705 55.743 56.287 0.268 0.000 0.896 273 K CB 1.084 33.652 32.500 0.114 0.000 1.479 273 K HN 0.158 nan 8.250 nan 0.000 0.449 274 G N -0.804 108.071 108.800 0.125 0.000 2.143 274 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 274 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 274 G C -0.947 173.938 174.900 -0.025 0.000 0.981 274 G CA 0.290 45.394 45.100 0.006 0.000 0.665 274 G HN 0.403 nan 8.290 nan 0.000 0.528 275 Y N 0.705 121.158 120.300 0.255 0.000 2.327 275 Y HA 0.549 5.099 4.550 -0.000 0.000 0.336 275 Y C 1.131 177.257 175.900 0.378 0.000 1.035 275 Y CA 0.717 59.019 58.100 0.336 0.000 1.165 275 Y CB 1.734 40.476 38.460 0.470 0.000 1.181 275 Y HN 0.365 nan 8.280 nan 0.000 0.494 276 G N 2.544 111.545 108.800 0.334 0.000 2.947 276 G HA2 0.692 4.651 3.960 -0.000 0.000 0.293 276 G HA3 0.692 4.651 3.960 -0.000 0.000 0.293 276 G C -1.372 173.542 174.900 0.023 0.000 1.243 276 G CA -0.915 44.311 45.100 0.209 0.000 0.802 276 G HN 0.646 nan 8.290 nan 0.000 0.560 277 I N -2.877 117.659 120.570 -0.057 0.000 2.934 277 I HA 0.875 5.045 4.170 -0.000 0.000 0.306 277 I C -1.152 174.927 176.117 -0.063 0.000 1.110 277 I CA -1.004 60.232 61.300 -0.107 0.000 1.019 277 I CB 2.538 40.433 38.000 -0.175 0.000 1.227 277 I HN 0.556 nan 8.210 nan 0.000 0.434 278 Q N 2.964 122.728 119.800 -0.060 0.000 2.353 278 Q HA 0.550 4.890 4.340 -0.000 0.000 0.275 278 Q C -1.735 174.252 176.000 -0.020 0.000 1.029 278 Q CA -0.709 55.074 55.803 -0.033 0.000 0.848 278 Q CB 3.134 31.852 28.738 -0.034 0.000 1.390 278 Q HN 0.738 nan 8.270 nan 0.000 0.401 279 I N 3.057 123.625 120.570 -0.003 0.000 2.436 279 I HA 0.019 4.189 4.170 -0.000 0.000 0.289 279 I C 0.972 177.094 176.117 0.010 0.000 1.083 279 I CA 0.239 61.547 61.300 0.015 0.000 1.372 279 I CB 1.061 39.076 38.000 0.024 0.000 1.408 279 I HN 0.788 nan 8.210 nan 0.000 0.516 280 E N 5.014 125.221 120.200 0.011 0.000 2.060 280 E HA -0.086 4.263 4.350 -0.000 0.000 0.189 280 E C 0.291 176.901 176.600 0.017 0.000 0.974 280 E CA 0.996 57.399 56.400 0.006 0.000 0.808 280 E CB 0.363 30.061 29.700 -0.002 0.000 0.768 280 E HN 0.617 nan 8.360 nan 0.000 0.453 281 Q N -0.150 119.669 119.800 0.032 0.000 2.309 281 Q HA 0.476 4.816 4.340 -0.000 0.000 0.273 281 Q C -1.733 174.305 176.000 0.064 0.000 1.040 281 Q CA -0.356 55.472 55.803 0.041 0.000 0.834 281 Q CB 1.471 30.231 28.738 0.036 0.000 1.345 281 Q HN 0.197 nan 8.270 nan 0.000 0.414 282 I N 3.657 124.264 120.570 0.063 0.000 2.406 282 I HA 0.564 4.734 4.170 -0.000 0.000 0.290 282 I C -0.466 175.701 176.117 0.083 0.000 0.999 282 I CA -0.817 60.529 61.300 0.078 0.000 1.124 282 I CB 1.770 39.808 38.000 0.063 0.000 1.289 282 I HN 0.492 nan 8.210 nan 0.000 0.441 283 R N 6.882 127.447 120.500 0.109 0.000 2.409 283 R HA 0.580 4.920 4.340 -0.000 0.000 0.313 283 R C -1.177 175.192 176.300 0.114 0.000 0.953 283 R CA -0.853 55.312 56.100 0.109 0.000 0.849 283 R CB 2.075 32.459 30.300 0.140 0.000 1.171 283 R HN 0.412 nan 8.270 nan 0.000 0.458 284 I N 5.319 125.933 120.570 0.073 0.000 2.330 284 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 284 I C 0.040 176.133 176.117 -0.039 0.000 1.001 284 I CA -0.685 60.644 61.300 0.048 0.000 1.193 284 I CB 1.289 39.313 38.000 0.041 0.000 1.345 284 I HN 0.511 nan 8.210 nan 0.000 0.461 285 L N 7.099 128.320 121.223 -0.004 0.000 2.268 285 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 285 L C 1.290 178.049 176.870 -0.186 0.000 1.064 285 L CA -0.380 54.438 54.840 -0.038 0.000 0.824 285 L CB 0.529 42.638 42.059 0.082 0.000 1.202 285 L HN 0.532 nan 8.230 nan 0.000 0.433 286 K N 1.114 121.277 120.400 -0.394 0.000 2.418 286 K HA 0.036 4.356 4.320 -0.000 0.000 0.195 286 K C 0.497 177.006 176.600 -0.152 0.000 1.035 286 K CA 0.299 56.176 56.287 -0.683 0.000 1.003 286 K CB 0.220 32.303 32.500 -0.695 0.000 0.793 286 K HN 0.694 nan 8.250 nan 0.000 0.494 287 S N 0.130 115.787 115.700 -0.072 0.000 2.579 287 S HA 0.426 4.896 4.470 -0.000 0.000 0.272 287 S C -3.025 171.472 174.600 -0.171 0.000 1.141 287 S CA -1.826 56.340 58.200 -0.056 0.000 0.843 287 S CB 2.124 65.283 63.200 -0.067 0.000 1.122 287 S HN -0.202 nan 8.310 nan 0.000 0.468 288 P HA 0.133 nan 4.420 nan 0.000 0.269 288 P C -0.924 176.222 177.300 -0.257 0.000 1.215 288 P CA -0.071 62.659 63.100 -0.617 0.000 0.780 288 P CB 0.318 31.623 31.700 -0.658 0.000 0.898 289 Q N 2.047 121.735 119.800 -0.188 0.000 2.296 289 Q HA 0.087 4.427 4.340 -0.000 0.000 0.263 289 Q C -0.180 175.737 176.000 -0.140 0.000 1.026 289 Q CA 0.305 55.984 55.803 -0.206 0.000 0.912 289 Q CB -0.016 28.494 28.738 -0.379 0.000 1.198 289 Q HN 0.293 nan 8.270 nan 0.000 0.407 290 E N 1.962 122.087 120.200 -0.125 0.000 2.392 290 E HA 0.198 4.548 4.350 -0.000 0.000 0.264 290 E C -1.119 175.443 176.600 -0.063 0.000 1.024 290 E CA -0.070 56.285 56.400 -0.076 0.000 0.903 290 E CB 1.299 30.961 29.700 -0.063 0.000 0.963 290 E HN 0.399 nan 8.360 nan 0.000 0.432 291 V N 3.734 123.633 119.914 -0.025 0.000 2.686 291 V HA 0.185 4.305 4.120 -0.000 0.000 0.306 291 V C -0.712 175.384 176.094 0.003 0.000 1.065 291 V CA -0.781 61.518 62.300 -0.002 0.000 0.894 291 V CB 1.940 33.782 31.823 0.031 0.000 1.004 291 V HN 0.578 nan 8.190 nan 0.000 0.424 292 K N 6.648 127.052 120.400 0.006 0.000 2.180 292 K HA 0.347 4.666 4.320 -0.000 0.000 0.251 292 K C -2.390 174.214 176.600 0.007 0.000 1.014 292 K CA -1.267 55.023 56.287 0.006 0.000 0.913 292 K CB 0.190 32.696 32.500 0.009 0.000 1.008 292 K HN 0.496 nan 8.250 nan 0.000 0.490 293 P HA -0.124 nan 4.420 nan 0.000 0.262 293 P C 0.555 177.858 177.300 0.004 0.000 1.182 293 P CA 0.935 64.039 63.100 0.006 0.000 0.761 293 P CB 0.504 32.208 31.700 0.006 0.000 0.795 294 G N 2.570 111.372 108.800 0.002 0.000 2.267 294 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 294 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 294 G C 0.074 174.960 174.900 -0.023 0.000 0.998 294 G CA 0.564 45.661 45.100 -0.004 0.000 0.620 294 G HN 0.757 nan 8.290 nan 0.000 0.529 295 E N 0.679 120.871 120.200 -0.014 0.000 2.250 295 E HA 0.711 5.060 4.350 -0.000 0.000 0.269 295 E C 0.158 176.746 176.600 -0.020 0.000 1.018 295 E CA -0.731 55.660 56.400 -0.017 0.000 0.873 295 E CB 1.024 30.736 29.700 0.019 0.000 1.134 295 E HN 0.607 nan 8.360 nan 0.000 0.403 296 K N 0.713 121.101 120.400 -0.020 0.000 2.433 296 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 296 K C -1.342 175.384 176.600 0.210 0.000 1.015 296 K CA -1.089 55.215 56.287 0.028 0.000 0.860 296 K CB 1.820 34.211 32.500 -0.182 0.000 1.359 296 K HN 0.695 nan 8.250 nan 0.000 0.452 297 H N -0.483 118.713 119.070 0.210 0.000 3.079 297 H HA 0.121 4.677 4.556 -0.000 0.000 0.356 297 H C -0.307 175.209 175.328 0.313 0.000 1.221 297 H CA -0.867 55.315 56.048 0.224 0.000 1.185 297 H CB 1.028 30.847 29.762 0.094 0.000 1.882 297 H HN 0.738 nan 8.280 nan 0.000 0.543 298 Y N 2.211 122.388 120.300 -0.207 0.000 2.403 298 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 298 Y C 1.003 176.978 175.900 0.125 0.000 1.143 298 Y CA 1.406 59.402 58.100 -0.175 0.000 1.257 298 Y CB -0.181 38.144 38.460 -0.225 0.000 0.984 298 Y HN 0.469 nan 8.280 nan 0.000 0.550 299 N N 1.010 119.623 118.700 -0.145 0.000 2.238 299 N HA 0.113 4.853 4.740 -0.000 0.000 0.222 299 N C -0.015 175.676 175.510 0.302 0.000 1.133 299 N CA -0.249 52.870 53.050 0.115 0.000 0.854 299 N CB -0.199 38.236 38.487 -0.087 0.000 1.041 299 N HN 0.538 nan 8.380 nan 0.000 0.510 300 M N -1.731 118.090 119.600 0.368 0.000 2.226 300 M HA 0.397 4.877 4.480 -0.000 0.000 0.324 300 M C 1.277 177.761 176.300 0.306 0.000 1.112 300 M CA -0.114 55.339 55.300 0.255 0.000 1.176 300 M CB 0.885 33.644 32.600 0.265 0.000 1.430 300 M HN -0.082 nan 8.290 nan 0.000 0.462 301 A N 2.193 125.090 122.820 0.129 0.000 1.865 301 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 301 A C 1.047 178.784 177.584 0.256 0.000 1.191 301 A CA 1.896 54.032 52.037 0.164 0.000 0.623 301 A CB -0.669 18.365 19.000 0.057 0.000 0.826 301 A HN 0.884 nan 8.150 nan 0.000 0.444 302 K N 0.171 120.674 120.400 0.173 0.000 2.118 302 K HA 0.524 4.844 4.320 -0.000 0.000 0.264 302 K C -0.543 176.104 176.600 0.078 0.000 1.000 302 K CA -0.368 55.992 56.287 0.120 0.000 0.929 302 K CB 0.922 33.453 32.500 0.052 0.000 1.021 302 K HN 0.091 nan 8.250 nan 0.000 0.463 303 S N 0.682 116.381 115.700 -0.003 0.000 2.593 303 S HA 0.124 4.593 4.470 -0.000 0.000 0.269 303 S C -1.022 173.287 174.600 -0.486 0.000 1.334 303 S CA -0.490 57.585 58.200 -0.208 0.000 1.015 303 S CB 0.019 63.198 63.200 -0.035 0.000 0.912 303 S HN 0.558 nan 8.310 nan 0.000 0.541 304 Y N 2.924 122.488 120.300 -1.227 0.000 2.492 304 Y HA 0.426 4.976 4.550 -0.000 0.000 0.346 304 Y C -2.245 173.351 175.900 -0.507 0.000 0.997 304 Y CA -2.122 55.388 58.100 -0.985 0.000 1.025 304 Y CB 2.143 39.649 38.460 -1.590 0.000 1.263 304 Y HN 0.386 nan 8.280 nan 0.000 0.454 305 P HA 0.032 nan 4.420 nan 0.000 0.240 305 P C -1.024 175.965 177.300 -0.520 0.000 1.190 305 P CA 0.729 63.099 63.100 -1.217 0.000 0.781 305 P CB 0.443 31.526 31.700 -1.029 0.000 0.931 306 N N 1.395 119.905 118.700 -0.317 0.000 2.699 306 N HA 0.067 4.807 4.740 -0.000 0.000 0.232 306 N C 1.176 176.613 175.510 -0.123 0.000 1.027 306 N CA -0.318 52.628 53.050 -0.174 0.000 0.920 306 N CB 0.688 39.106 38.487 -0.116 0.000 1.148 306 N HN 0.199 nan 8.380 nan 0.000 0.509 307 E N 1.948 122.086 120.200 -0.103 0.000 2.204 307 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 307 E C 0.564 177.149 176.600 -0.027 0.000 0.990 307 E CA 0.933 57.299 56.400 -0.056 0.000 0.821 307 E CB 0.079 29.760 29.700 -0.032 0.000 0.750 307 E HN 0.491 nan 8.360 nan 0.000 0.477 308 E N 1.841 122.022 120.200 -0.031 0.000 2.058 308 E HA -0.099 4.250 4.350 -0.000 0.000 0.194 308 E C 0.697 177.289 176.600 -0.013 0.000 0.997 308 E CA 0.980 57.370 56.400 -0.017 0.000 0.801 308 E CB -0.202 29.485 29.700 -0.021 0.000 0.746 308 E HN 0.268 nan 8.360 nan 0.000 0.450 309 K N 1.798 122.187 120.400 -0.019 0.000 2.336 309 K HA -0.026 4.294 4.320 -0.000 0.000 0.262 309 K C 0.608 177.204 176.600 -0.006 0.000 0.992 309 K CA 0.244 56.524 56.287 -0.011 0.000 0.927 309 K CB 0.177 32.673 32.500 -0.007 0.000 0.956 309 K HN 0.067 nan 8.250 nan 0.000 0.495 310 D N -0.731 119.659 120.400 -0.017 0.000 2.349 310 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 310 D C 0.110 176.398 176.300 -0.019 0.000 1.029 310 D CA -0.049 53.936 54.000 -0.026 0.000 0.879 310 D CB 0.289 41.047 40.800 -0.071 0.000 0.906 310 D HN 0.479 nan 8.370 nan 0.000 0.528 311 A N -0.791 122.041 122.820 0.020 0.000 2.609 311 A HA 0.514 4.834 4.320 -0.000 0.000 0.291 311 A C -1.428 176.312 177.584 0.259 0.000 1.096 311 A CA -1.160 50.939 52.037 0.103 0.000 0.684 311 A CB 0.526 19.471 19.000 -0.091 0.000 1.282 311 A HN 0.055 nan 8.150 nan 0.000 0.412 312 W N 0.882 122.299 121.300 0.195 0.000 2.034 312 W HA 0.322 4.981 4.660 -0.000 0.000 0.357 312 W C 0.782 177.446 176.519 0.241 0.000 1.326 312 W CA 0.858 58.344 57.345 0.236 0.000 1.318 312 W CB 0.423 30.058 29.460 0.292 0.000 1.193 312 W HN 0.671 nan 8.180 nan 0.000 0.620 313 D N 0.937 121.591 120.400 0.424 0.000 2.312 313 D HA -0.031 4.609 4.640 -0.000 0.000 0.252 313 D C 0.967 177.379 176.300 0.186 0.000 1.150 313 D CA -0.100 54.033 54.000 0.222 0.000 0.870 313 D CB 1.812 42.689 40.800 0.129 0.000 1.153 313 D HN 0.279 nan 8.370 nan 0.000 0.457 314 V N 5.300 125.154 119.914 -0.099 0.000 2.332 314 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 314 V C 2.309 178.254 176.094 -0.247 0.000 1.055 314 V CA 1.855 63.881 62.300 -0.456 0.000 1.038 314 V CB -0.256 31.029 31.823 -0.897 0.000 0.651 314 V HN 0.594 nan 8.190 nan 0.000 0.450 315 K N -0.961 119.356 120.400 -0.138 0.000 2.057 315 K HA -0.136 4.183 4.320 -0.000 0.000 0.207 315 K C 2.131 178.731 176.600 0.001 0.000 1.049 315 K CA 1.891 58.119 56.287 -0.098 0.000 0.931 315 K CB -0.261 32.203 32.500 -0.059 0.000 0.714 315 K HN 0.451 nan 8.250 nan 0.000 0.440 316 M N 0.426 120.098 119.600 0.119 0.000 2.175 316 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 316 M C 2.238 178.675 176.300 0.229 0.000 1.063 316 M CA 1.029 56.487 55.300 0.264 0.000 1.119 316 M CB -0.284 32.590 32.600 0.457 0.000 1.377 316 M HN 0.113 nan 8.290 nan 0.000 0.415 317 L N 0.728 122.016 121.223 0.108 0.000 2.027 317 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 317 L C 2.201 178.938 176.870 -0.223 0.000 1.074 317 L CA 1.582 56.222 54.840 -0.334 0.000 0.745 317 L CB -0.786 41.070 42.059 -0.338 0.000 0.898 317 L HN 0.185 nan 8.230 nan 0.000 0.433 318 L N -0.140 120.993 121.223 -0.149 0.000 2.042 318 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 318 L C 2.470 179.379 176.870 0.066 0.000 1.076 318 L CA 2.059 56.851 54.840 -0.080 0.000 0.749 318 L CB -0.822 41.114 42.059 -0.205 0.000 0.893 318 L HN 0.503 nan 8.230 nan 0.000 0.432 319 E N -1.272 118.971 120.200 0.071 0.000 2.051 319 E HA -0.312 4.038 4.350 -0.000 0.000 0.192 319 E C 2.175 178.840 176.600 0.107 0.000 0.991 319 E CA 1.300 57.777 56.400 0.129 0.000 0.799 319 E CB -0.058 29.714 29.700 0.121 0.000 0.748 319 E HN 0.552 nan 8.360 nan 0.000 0.449 320 Q N -0.050 119.791 119.800 0.068 0.000 2.050 320 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 320 Q C 1.829 177.885 176.000 0.094 0.000 0.980 320 Q CA 1.663 57.513 55.803 0.077 0.000 0.840 320 Q CB -0.531 28.205 28.738 -0.003 0.000 0.898 320 Q HN 0.355 nan 8.270 nan 0.000 0.424 321 F N 0.321 120.142 119.950 -0.215 0.000 2.095 321 F HA -0.200 4.326 4.527 -0.000 0.000 0.298 321 F C 2.090 177.734 175.800 -0.261 0.000 1.104 321 F CA 1.960 59.673 58.000 -0.479 0.000 1.232 321 F CB -0.793 37.864 39.000 -0.572 0.000 0.987 321 F HN 0.045 nan 8.300 nan 0.000 0.475 322 S N 0.406 115.976 115.700 -0.218 0.000 2.370 322 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 322 S C 1.850 176.360 174.600 -0.149 0.000 1.033 322 S CA 1.486 59.540 58.200 -0.244 0.000 1.011 322 S CB -0.988 62.197 63.200 -0.023 0.000 0.852 322 S HN 0.559 nan 8.310 nan 0.000 0.457 323 F N 2.795 122.660 119.950 -0.142 0.000 2.075 323 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 323 F C 1.921 177.678 175.800 -0.070 0.000 1.113 323 F CA 1.647 59.598 58.000 -0.081 0.000 1.218 323 F CB -0.447 38.531 39.000 -0.036 0.000 0.984 323 F HN 0.066 nan 8.300 nan 0.000 0.472 324 D N 0.344 120.811 120.400 0.112 0.000 2.178 324 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 324 D C 1.949 178.206 176.300 -0.072 0.000 0.980 324 D CA 1.307 55.350 54.000 0.070 0.000 0.842 324 D CB -0.221 40.732 40.800 0.255 0.000 0.948 324 D HN 0.358 nan 8.370 nan 0.000 0.472 325 I N 0.204 120.607 120.570 -0.277 0.000 3.883 325 I HA 0.128 4.298 4.170 -0.000 0.000 0.326 325 I C 1.864 177.832 176.117 -0.249 0.000 1.283 325 I CA -0.084 61.027 61.300 -0.315 0.000 1.161 325 I CB -0.103 37.455 38.000 -0.736 0.000 1.012 325 I HN -0.171 nan 8.210 nan 0.000 0.421 326 A N 0.837 123.531 122.820 -0.209 0.000 1.909 326 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 326 A C 2.157 179.730 177.584 -0.018 0.000 1.223 326 A CA 2.364 54.374 52.037 -0.045 0.000 0.658 326 A CB -0.636 18.301 19.000 -0.103 0.000 0.831 326 A HN 0.508 nan 8.150 nan 0.000 0.462 327 E N 0.164 120.323 120.200 -0.068 0.000 2.058 327 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 327 E C 1.809 178.339 176.600 -0.117 0.000 0.997 327 E CA 1.443 57.803 56.400 -0.067 0.000 0.801 327 E CB -0.674 28.995 29.700 -0.052 0.000 0.746 327 E HN 0.777 nan 8.360 nan 0.000 0.450 328 E N 1.073 121.208 120.200 -0.108 0.000 2.106 328 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 328 E C 2.118 178.624 176.600 -0.156 0.000 0.984 328 E CA 1.019 57.357 56.400 -0.104 0.000 0.806 328 E CB -0.267 29.397 29.700 -0.061 0.000 0.750 328 E HN 0.270 nan 8.360 nan 0.000 0.458 329 A N 2.098 124.796 122.820 -0.204 0.000 1.933 329 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 329 A C 2.415 179.753 177.584 -0.409 0.000 1.175 329 A CA 1.952 53.846 52.037 -0.237 0.000 0.628 329 A CB -0.644 18.243 19.000 -0.188 0.000 0.814 329 A HN 0.330 nan 8.150 nan 0.000 0.444 330 S N -0.441 114.831 115.700 -0.714 0.000 2.493 330 S HA -0.099 4.371 4.470 -0.000 0.000 0.243 330 S C 1.325 175.670 174.600 -0.426 0.000 0.991 330 S CA 1.298 58.907 58.200 -0.985 0.000 0.957 330 S CB -0.170 62.417 63.200 -1.022 0.000 0.756 330 S HN 0.500 nan 8.310 nan 0.000 0.521 331 K N 1.215 121.452 120.400 -0.271 0.000 2.358 331 K HA 0.317 4.637 4.320 -0.000 0.000 0.197 331 K C 0.562 177.097 176.600 -0.108 0.000 1.025 331 K CA 0.208 56.403 56.287 -0.153 0.000 1.104 331 K CB 0.652 33.086 32.500 -0.110 0.000 0.855 331 K HN 0.572 nan 8.250 nan 0.000 0.531 332 V N -3.383 116.462 119.914 -0.115 0.000 3.102 332 V HA 0.282 4.401 4.120 -0.000 0.000 0.312 332 V C 1.421 177.480 176.094 -0.058 0.000 1.135 332 V CA -1.249 61.010 62.300 -0.068 0.000 1.022 332 V CB 1.369 33.166 31.823 -0.044 0.000 1.056 332 V HN 0.073 nan 8.190 nan 0.000 0.436 333 c N 1.668 120.243 118.600 -0.041 0.000 2.446 333 c HA 0.320 4.890 4.570 -0.000 0.000 0.277 333 c C 0.631 174.712 174.090 -0.016 0.000 1.275 333 c CA 0.924 57.235 56.329 -0.030 0.000 1.727 333 c CB -1.328 41.132 42.510 -0.084 0.000 2.010 333 c HN 0.699 nan 8.230 nan 0.000 0.486 334 L N -0.256 120.966 121.223 -0.001 0.000 2.518 334 L HA 0.629 4.968 4.340 -0.000 0.000 0.257 334 L C -0.760 176.158 176.870 0.081 0.000 0.980 334 L CA -0.307 54.564 54.840 0.052 0.000 0.837 334 L CB 1.870 43.982 42.059 0.088 0.000 1.410 334 L HN 0.163 nan 8.230 nan 0.000 0.410 335 A N 0.568 123.464 122.820 0.126 0.000 2.343 335 A HA 0.747 5.067 4.320 -0.000 0.000 0.316 335 A C -1.708 176.063 177.584 0.312 0.000 1.104 335 A CA -0.317 51.830 52.037 0.183 0.000 0.768 335 A CB 1.110 20.152 19.000 0.070 0.000 1.213 335 A HN 0.785 nan 8.150 nan 0.000 0.456 336 H N 1.083 120.259 119.070 0.178 0.000 2.679 336 H HA 0.620 5.176 4.556 -0.000 0.000 0.360 336 H C -1.403 173.792 175.328 -0.223 0.000 1.105 336 H CA -0.501 55.529 56.048 -0.030 0.000 1.196 336 H CB 1.546 31.231 29.762 -0.129 0.000 1.636 336 H HN 0.660 nan 8.280 nan 0.000 0.531 337 L N 5.389 126.042 121.223 -0.950 0.000 2.296 337 L HA 0.473 4.813 4.340 -0.000 0.000 0.286 337 L C -1.754 174.670 176.870 -0.743 0.000 1.023 337 L CA -0.154 54.117 54.840 -0.950 0.000 0.812 337 L CB 0.119 41.182 42.059 -1.660 0.000 1.223 337 L HN 0.504 nan 8.230 nan 0.000 0.421 338 F N 3.806 123.564 119.950 -0.320 0.000 2.427 338 F HA 0.674 5.201 4.527 -0.000 0.000 0.346 338 F C 0.698 176.383 175.800 -0.192 0.000 1.120 338 F CA -0.169 57.640 58.000 -0.319 0.000 1.033 338 F CB 1.992 40.561 39.000 -0.717 0.000 1.126 338 F HN 0.576 nan 8.300 nan 0.000 0.462 339 T N 1.966 116.642 114.554 0.204 0.000 2.804 339 T HA 0.457 4.806 4.350 -0.000 0.000 0.290 339 T C -2.069 172.903 174.700 0.452 0.000 1.099 339 T CA -0.472 61.812 62.100 0.307 0.000 1.011 339 T CB 1.085 70.016 68.868 0.105 0.000 1.291 339 T HN 0.423 nan 8.240 nan 0.000 0.523 340 Y N 1.842 122.218 120.300 0.126 0.000 2.628 340 Y HA 0.515 5.065 4.550 -0.000 0.000 0.354 340 Y C -0.763 175.033 175.900 -0.174 0.000 1.061 340 Y CA -0.387 57.706 58.100 -0.010 0.000 1.251 340 Y CB 0.466 38.916 38.460 -0.018 0.000 1.098 340 Y HN 0.551 nan 8.280 nan 0.000 0.626 341 Q N 2.437 121.961 119.800 -0.460 0.000 2.331 341 Q HA 0.232 4.572 4.340 -0.000 0.000 0.272 341 Q C -1.679 173.840 176.000 -0.802 0.000 1.062 341 Q CA -1.115 54.341 55.803 -0.578 0.000 0.806 341 Q CB 2.487 30.854 28.738 -0.619 0.000 1.312 341 Q HN 0.362 nan 8.270 nan 0.000 0.431 342 D N 2.350 122.412 120.400 -0.563 0.000 2.468 342 D HA 0.192 4.832 4.640 -0.000 0.000 0.218 342 D C -0.897 175.202 176.300 -0.335 0.000 1.155 342 D CA -0.230 53.500 54.000 -0.450 0.000 0.924 342 D CB -0.014 40.602 40.800 -0.306 0.000 1.029 342 D HN 0.192 nan 8.370 nan 0.000 0.515 343 F N 1.531 121.399 119.950 -0.137 0.000 2.496 343 F HA 0.102 4.629 4.527 -0.000 0.000 0.344 343 F C 1.536 177.262 175.800 -0.124 0.000 1.155 343 F CA -0.293 57.651 58.000 -0.092 0.000 1.302 343 F CB 0.257 39.211 39.000 -0.078 0.000 1.159 343 F HN 0.182 nan 8.300 nan 0.000 0.595 344 D N 1.339 121.823 120.400 0.141 0.000 2.390 344 D HA 0.056 4.696 4.640 -0.000 0.000 0.236 344 D C 0.675 176.985 176.300 0.017 0.000 1.189 344 D CA 0.430 54.459 54.000 0.049 0.000 0.887 344 D CB 0.203 41.035 40.800 0.053 0.000 1.198 344 D HN 0.507 nan 8.370 nan 0.000 0.444 345 M N 0.477 120.088 119.600 0.019 0.000 2.333 345 M HA -0.243 4.237 4.480 -0.000 0.000 0.199 345 M C 0.926 177.223 176.300 -0.005 0.000 0.376 345 M CA 0.966 56.292 55.300 0.044 0.000 0.440 345 M CB -1.656 30.969 32.600 0.042 0.000 1.506 345 M HN 0.759 nan 8.290 nan 0.000 0.889 346 G N -1.061 107.601 108.800 -0.230 0.000 2.187 346 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 346 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 346 G C 0.143 174.965 174.900 -0.130 0.000 1.000 346 G CA 0.533 45.406 45.100 -0.378 0.000 0.718 346 G HN 0.589 nan 8.290 nan 0.000 0.519 347 T N 0.218 114.748 114.554 -0.039 0.000 2.888 347 T HA 0.409 4.759 4.350 -0.000 0.000 0.301 347 T C 1.763 176.532 174.700 0.115 0.000 1.001 347 T CA 0.421 62.531 62.100 0.017 0.000 1.147 347 T CB 1.163 70.016 68.868 -0.024 0.000 0.931 347 T HN 0.240 nan 8.240 nan 0.000 0.541 348 L N 2.097 123.367 121.223 0.078 0.000 2.537 348 L HA 0.433 4.773 4.340 -0.000 0.000 0.224 348 L C 1.342 178.310 176.870 0.162 0.000 1.065 348 L CA 0.032 54.948 54.840 0.127 0.000 0.860 348 L CB 0.232 42.326 42.059 0.059 0.000 1.086 348 L HN 0.787 nan 8.230 nan 0.000 0.482 349 G N -0.591 108.247 108.800 0.063 0.000 2.606 349 G HA2 0.587 4.546 3.960 -0.000 0.000 0.300 349 G HA3 0.587 4.546 3.960 -0.000 0.000 0.300 349 G C -2.381 172.480 174.900 -0.065 0.000 1.360 349 G CA -0.323 44.789 45.100 0.019 0.000 0.783 349 G HN -0.194 nan 8.290 nan 0.000 0.484 350 L N -0.944 120.228 121.223 -0.085 0.000 2.612 350 L HA 0.880 5.220 4.340 -0.000 0.000 0.256 350 L C -0.947 175.846 176.870 -0.128 0.000 0.949 350 L CA 0.202 54.962 54.840 -0.133 0.000 0.867 350 L CB 1.837 43.725 42.059 -0.285 0.000 1.417 350 L HN 1.968 nan 8.230 nan 0.000 0.414 351 A N 2.230 124.963 122.820 -0.146 0.000 2.594 351 A HA 0.654 4.974 4.320 -0.000 0.000 0.296 351 A C -2.077 175.387 177.584 -0.200 0.000 1.061 351 A CA -0.511 51.458 52.037 -0.113 0.000 0.689 351 A CB 0.685 19.772 19.000 0.144 0.000 1.280 351 A HN 0.537 nan 8.150 nan 0.000 0.406 352 Y N 0.642 120.940 120.300 -0.004 0.000 2.425 352 Y HA 0.358 4.908 4.550 -0.000 0.000 0.331 352 Y C 0.862 176.761 175.900 -0.002 0.000 1.157 352 Y CA 0.200 58.277 58.100 -0.038 0.000 1.372 352 Y CB 0.874 39.308 38.460 -0.044 0.000 1.253 352 Y HN 0.400 nan 8.280 nan 0.000 0.536 353 V N 4.200 124.181 119.914 0.111 0.000 2.488 353 V HA 0.294 4.414 4.120 -0.000 0.000 0.277 353 V C 0.882 177.024 176.094 0.081 0.000 1.046 353 V CA -0.403 61.946 62.300 0.082 0.000 0.986 353 V CB 0.539 32.365 31.823 0.005 0.000 0.989 353 V HN 0.985 nan 8.190 nan 0.000 0.475 354 G N 3.314 112.162 108.800 0.080 0.000 2.653 354 G HA2 0.508 4.468 3.960 -0.000 0.000 0.265 354 G HA3 0.508 4.468 3.960 -0.000 0.000 0.265 354 G C -0.161 174.731 174.900 -0.013 0.000 1.237 354 G CA 0.183 45.296 45.100 0.022 0.000 0.946 354 G HN 0.950 nan 8.290 nan 0.000 0.522 355 S N -1.145 114.522 115.700 -0.056 0.000 2.578 355 S HA 0.537 5.007 4.470 -0.000 0.000 0.272 355 S C -2.276 172.259 174.600 -0.108 0.000 1.145 355 S CA -0.555 57.603 58.200 -0.069 0.000 0.835 355 S CB 2.160 65.330 63.200 -0.051 0.000 1.104 355 S HN 0.303 nan 8.310 nan 0.000 0.458 356 P HA 0.066 nan 4.420 nan 0.000 0.227 356 P C 0.021 177.248 177.300 -0.122 0.000 1.161 356 P CA 0.161 63.176 63.100 -0.143 0.000 0.788 356 P CB 0.004 31.620 31.700 -0.141 0.000 0.822 357 R N 0.333 120.775 120.500 -0.097 0.000 2.484 357 R HA 0.230 4.570 4.340 -0.000 0.000 0.293 357 R C 1.597 177.835 176.300 -0.104 0.000 1.023 357 R CA 0.120 56.166 56.100 -0.090 0.000 1.037 357 R CB 0.317 30.572 30.300 -0.074 0.000 0.951 357 R HN 0.046 nan 8.270 nan 0.000 0.418 358 A N 3.867 126.626 122.820 -0.100 0.000 1.972 358 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 358 A C 0.833 178.340 177.584 -0.130 0.000 1.169 358 A CA 1.198 53.173 52.037 -0.104 0.000 0.635 358 A CB 0.002 18.951 19.000 -0.086 0.000 0.810 358 A HN 0.653 nan 8.150 nan 0.000 0.446 359 N N 0.335 118.955 118.700 -0.133 0.000 2.758 359 N HA 0.148 4.888 4.740 -0.000 0.000 0.293 359 N C -0.654 174.722 175.510 -0.224 0.000 1.273 359 N CA 0.262 53.200 53.050 -0.187 0.000 1.022 359 N CB 0.501 38.915 38.487 -0.121 0.000 1.334 359 N HN 0.200 nan 8.380 nan 0.000 0.519 360 S N 0.056 115.624 115.700 -0.220 0.000 2.539 360 S HA 0.187 4.657 4.470 -0.000 0.000 0.235 360 S C 1.067 175.575 174.600 -0.153 0.000 1.326 360 S CA -0.610 57.500 58.200 -0.151 0.000 1.183 360 S CB 0.083 63.235 63.200 -0.080 0.000 1.073 360 S HN 0.264 nan 8.310 nan 0.000 0.480 361 H N 3.013 122.063 119.070 -0.034 0.000 2.255 361 H HA -0.137 4.419 4.556 -0.000 0.000 0.290 361 H C 1.624 176.888 175.328 -0.106 0.000 1.087 361 H CA 1.703 57.712 56.048 -0.066 0.000 1.213 361 H CB -0.918 28.782 29.762 -0.102 0.000 1.349 361 H HN 0.701 nan 8.280 nan 0.000 0.487 362 G N -0.103 108.692 108.800 -0.009 0.000 2.720 362 G HA2 0.274 4.234 3.960 -0.000 0.000 0.237 362 G HA3 0.274 4.234 3.960 -0.000 0.000 0.237 362 G C 0.615 175.533 174.900 0.031 0.000 1.239 362 G CA 0.765 45.850 45.100 -0.025 0.000 0.847 362 G HN 0.791 nan 8.290 nan 0.000 0.593 363 G N -1.574 107.281 108.800 0.092 0.000 2.645 363 G HA2 0.137 4.096 3.960 -0.000 0.000 0.239 363 G HA3 0.137 4.096 3.960 -0.000 0.000 0.239 363 G C 0.402 175.321 174.900 0.031 0.000 1.331 363 G CA 0.632 45.780 45.100 0.081 0.000 0.890 363 G HN 2.260 nan 8.290 nan 0.000 0.572 364 V N -2.614 117.283 119.914 -0.028 0.000 2.752 364 V HA 0.326 4.446 4.120 -0.000 0.000 0.306 364 V C 1.313 177.389 176.094 -0.030 0.000 1.099 364 V CA 0.064 62.326 62.300 -0.063 0.000 1.240 364 V CB -0.685 31.024 31.823 -0.189 0.000 0.887 364 V HN 2.495 nan 8.190 nan 0.000 0.499 365 c N 4.444 123.045 118.600 0.002 0.000 0.326 365 c HA -0.051 4.519 4.570 -0.000 0.000 0.051 365 c C -1.641 172.463 174.090 0.024 0.000 0.198 365 c CA -0.420 55.913 56.329 0.006 0.000 0.847 365 c CB -1.616 40.884 42.510 -0.017 0.000 3.166 365 c HN 1.158 nan 8.230 nan 0.000 1.095 366 P HA 0.429 nan 4.420 nan 0.000 0.276 366 P C -0.835 176.584 177.300 0.199 0.000 1.235 366 P CA 0.359 63.515 63.100 0.094 0.000 0.772 366 P CB 1.143 32.758 31.700 -0.143 0.000 0.871 367 K N 3.057 123.662 120.400 0.341 0.000 2.637 367 K HA 0.546 4.866 4.320 -0.000 0.000 0.248 367 K C -0.857 175.898 176.600 0.257 0.000 0.971 367 K CA -0.650 55.782 56.287 0.242 0.000 0.858 367 K CB 0.960 33.505 32.500 0.076 0.000 1.170 367 K HN 0.474 nan 8.250 nan 0.000 0.443 368 A N 3.866 126.773 122.820 0.145 0.000 2.584 368 A HA 0.130 4.450 4.320 -0.000 0.000 0.239 368 A C -0.975 176.595 177.584 -0.024 0.000 1.043 368 A CA 0.613 52.510 52.037 -0.233 0.000 0.756 368 A CB -0.391 18.554 19.000 -0.092 0.000 0.963 368 A HN 0.687 nan 8.150 nan 0.000 0.511 369 Y N 3.301 123.372 120.300 -0.381 0.000 2.332 369 Y HA 0.450 4.999 4.550 -0.000 0.000 0.326 369 Y C -0.741 174.985 175.900 -0.291 0.000 0.978 369 Y CA -1.134 56.700 58.100 -0.444 0.000 1.205 369 Y CB 0.829 38.912 38.460 -0.628 0.000 1.131 369 Y HN 0.683 nan 8.280 nan 0.000 0.462 370 Y N 4.919 124.805 120.300 -0.690 0.000 2.465 370 Y HA 0.302 4.852 4.550 -0.000 0.000 0.331 370 Y C 0.021 175.584 175.900 -0.562 0.000 1.102 370 Y CA 0.271 58.079 58.100 -0.485 0.000 1.358 370 Y CB 0.816 39.069 38.460 -0.345 0.000 1.213 370 Y HN 0.594 nan 8.280 nan 0.000 0.525 371 S N 8.527 123.620 115.700 -1.011 0.000 2.423 371 S HA 0.353 4.823 4.470 -0.000 0.000 0.317 371 S C -1.831 172.257 174.600 -0.853 0.000 1.065 371 S CA -1.710 56.106 58.200 -0.639 0.000 1.111 371 S CB 0.909 63.980 63.200 -0.215 0.000 0.968 371 S HN 0.625 nan 8.310 nan 0.000 0.474 372 P HA -0.129 nan 4.420 nan 0.000 0.215 372 P C 1.537 178.751 177.300 -0.144 0.000 1.157 372 P CA 0.649 63.609 63.100 -0.234 0.000 0.874 372 P CB 0.115 31.783 31.700 -0.053 0.000 0.790 373 V N -0.405 119.439 119.914 -0.118 0.000 2.548 373 V HA -0.032 4.088 4.120 -0.000 0.000 0.249 373 V C 2.058 178.098 176.094 -0.091 0.000 1.055 373 V CA 2.442 64.695 62.300 -0.078 0.000 1.065 373 V CB -1.367 30.417 31.823 -0.064 0.000 0.681 373 V HN 0.147 nan 8.190 nan 0.000 0.462 374 G N -1.163 107.581 108.800 -0.093 0.000 2.572 374 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.216 374 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.216 374 G C 0.820 175.800 174.900 0.133 0.000 1.133 374 G CA 0.326 45.462 45.100 0.060 0.000 0.791 374 G HN 0.440 nan 8.290 nan 0.000 0.538 375 K N -0.462 119.910 120.400 -0.047 0.000 3.071 375 K HA -0.189 4.131 4.320 -0.000 0.000 0.265 375 K C 0.236 176.893 176.600 0.096 0.000 1.060 375 K CA 1.669 57.982 56.287 0.044 0.000 0.767 375 K CB -1.879 30.683 32.500 0.102 0.000 1.241 375 K HN 0.841 nan 8.250 nan 0.000 0.486 376 K N -1.666 118.710 120.400 -0.039 0.000 2.711 376 K HA 0.331 4.650 4.320 -0.000 0.000 0.294 376 K C -1.235 175.315 176.600 -0.084 0.000 1.037 376 K CA -1.013 55.294 56.287 0.032 0.000 0.858 376 K CB 0.847 33.343 32.500 -0.007 0.000 1.521 376 K HN -0.152 nan 8.250 nan 0.000 0.386 377 N N 1.341 120.025 118.700 -0.027 0.000 2.472 377 N HA 0.401 5.141 4.740 -0.000 0.000 0.277 377 N C -0.229 175.122 175.510 -0.266 0.000 1.081 377 N CA -0.302 52.663 53.050 -0.142 0.000 0.973 377 N CB 0.778 39.190 38.487 -0.126 0.000 1.105 377 N HN 0.582 nan 8.380 nan 0.000 0.470 378 I N -1.540 118.827 120.570 -0.337 0.000 3.170 378 I HA 0.612 4.781 4.170 -0.000 0.000 0.312 378 I C -1.238 174.534 176.117 -0.575 0.000 1.085 378 I CA -0.967 60.158 61.300 -0.292 0.000 0.999 378 I CB 1.529 39.478 38.000 -0.085 0.000 1.233 378 I HN 0.188 nan 8.210 nan 0.000 0.467 379 Y N 1.524 121.771 120.300 -0.088 0.000 2.462 379 Y HA 0.543 5.093 4.550 -0.000 0.000 0.346 379 Y C 0.156 175.949 175.900 -0.179 0.000 0.976 379 Y CA -0.792 57.253 58.100 -0.091 0.000 1.044 379 Y CB 2.053 40.466 38.460 -0.078 0.000 1.230 379 Y HN 0.362 nan 8.280 nan 0.000 0.455 380 L N 2.964 124.108 121.223 -0.131 0.000 2.791 380 L HA 0.171 4.511 4.340 -0.000 0.000 0.239 380 L C 0.332 177.155 176.870 -0.079 0.000 1.203 380 L CA -0.118 54.496 54.840 -0.376 0.000 1.002 380 L CB -0.331 41.244 42.059 -0.806 0.000 1.295 380 L HN 0.622 nan 8.230 nan 0.000 0.504 381 N N 0.317 119.044 118.700 0.046 0.000 3.250 381 N HA 0.047 4.787 4.740 -0.000 0.000 0.307 381 N C -0.228 175.361 175.510 0.131 0.000 1.355 381 N CA -0.101 53.002 53.050 0.089 0.000 1.192 381 N CB 0.216 38.739 38.487 0.060 0.000 1.478 381 N HN 0.227 nan 8.380 nan 0.000 0.543 382 S N -1.858 113.972 115.700 0.218 0.000 2.697 382 S HA 0.967 5.437 4.470 -0.000 0.000 0.289 382 S C -0.150 174.594 174.600 0.240 0.000 1.149 382 S CA -0.576 57.775 58.200 0.251 0.000 0.850 382 S CB 2.168 65.514 63.200 0.243 0.000 1.151 382 S HN 0.526 nan 8.310 nan 0.000 0.491 383 G N -0.492 108.375 108.800 0.112 0.000 2.506 383 G HA2 0.619 4.578 3.960 -0.000 0.000 0.292 383 G HA3 0.619 4.578 3.960 -0.000 0.000 0.292 383 G C -1.977 172.545 174.900 -0.629 0.000 1.425 383 G CA -0.305 44.739 45.100 -0.093 0.000 0.788 383 G HN 1.613 nan 8.290 nan 0.000 0.490 384 L N -2.762 118.058 121.223 -0.671 0.000 2.469 384 L HA 0.984 5.324 4.340 -0.000 0.000 0.256 384 L C -0.610 175.991 176.870 -0.447 0.000 1.006 384 L CA -0.748 53.557 54.840 -0.890 0.000 0.832 384 L CB 1.825 43.536 42.059 -0.581 0.000 1.421 384 L HN 0.540 nan 8.230 nan 0.000 0.410 385 T N 0.786 115.119 114.554 -0.368 0.000 2.886 385 T HA 0.680 5.030 4.350 -0.000 0.000 0.292 385 T C -1.027 173.738 174.700 0.108 0.000 1.012 385 T CA -0.530 61.565 62.100 -0.008 0.000 0.982 385 T CB 1.647 70.560 68.868 0.074 0.000 1.018 385 T HN 0.835 nan 8.240 nan 0.000 0.451 386 S N 0.972 116.795 115.700 0.204 0.000 2.482 386 S HA 0.524 4.994 4.470 -0.000 0.000 0.303 386 S C 0.875 175.577 174.600 0.170 0.000 1.091 386 S CA -0.602 57.701 58.200 0.173 0.000 1.057 386 S CB 0.936 64.146 63.200 0.017 0.000 1.031 386 S HN 0.822 nan 8.310 nan 0.000 0.485 387 T N 1.009 115.697 114.554 0.223 0.000 3.186 387 T HA 0.348 4.698 4.350 -0.000 0.000 0.257 387 T C 0.166 174.826 174.700 -0.066 0.000 1.029 387 T CA -0.293 61.928 62.100 0.201 0.000 0.916 387 T CB -0.308 68.789 68.868 0.382 0.000 1.041 387 T HN 0.489 nan 8.240 nan 0.000 0.562 388 K N 1.193 121.350 120.400 -0.406 0.000 2.292 388 K HA 0.578 4.898 4.320 -0.000 0.000 0.257 388 K C -1.631 174.723 176.600 -0.409 0.000 0.940 388 K CA -0.723 55.139 56.287 -0.707 0.000 0.811 388 K CB 1.071 32.674 32.500 -1.495 0.000 1.120 388 K HN 0.110 nan 8.250 nan 0.000 0.428 389 N N 2.415 120.949 118.700 -0.277 0.000 2.431 389 N HA 0.205 4.945 4.740 -0.000 0.000 0.275 389 N C -1.687 173.751 175.510 -0.120 0.000 1.091 389 N CA -0.320 52.577 53.050 -0.255 0.000 0.922 389 N CB 0.595 38.971 38.487 -0.185 0.000 1.666 389 N HN 0.660 nan 8.380 nan 0.000 0.484 390 Y N 2.077 122.332 120.300 -0.076 0.000 3.037 390 Y HA -0.237 4.313 4.550 -0.000 0.000 0.204 390 Y C 1.569 177.432 175.900 -0.061 0.000 1.275 390 Y CA 1.192 59.260 58.100 -0.054 0.000 1.066 390 Y CB -1.377 37.065 38.460 -0.030 0.000 1.305 390 Y HN 0.958 nan 8.280 nan 0.000 0.499 391 G N -0.951 107.857 108.800 0.013 0.000 2.267 391 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 391 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 391 G C 0.248 175.136 174.900 -0.020 0.000 0.998 391 G CA 0.748 45.843 45.100 -0.008 0.000 0.620 391 G HN 0.666 nan 8.290 nan 0.000 0.529 392 K N -0.242 120.149 120.400 -0.017 0.000 2.399 392 K HA 0.659 4.979 4.320 -0.000 0.000 0.260 392 K C -0.734 175.866 176.600 -0.001 0.000 1.049 392 K CA -0.352 55.942 56.287 0.012 0.000 0.890 392 K CB 0.466 32.991 32.500 0.042 0.000 1.430 392 K HN 0.076 nan 8.250 nan 0.000 0.459 393 T N 2.370 116.983 114.554 0.098 0.000 2.834 393 T HA 0.243 4.593 4.350 -0.000 0.000 0.298 393 T C 0.814 175.568 174.700 0.089 0.000 0.966 393 T CA -0.554 61.634 62.100 0.147 0.000 1.141 393 T CB -0.280 68.701 68.868 0.189 0.000 0.905 393 T HN 0.501 nan 8.240 nan 0.000 0.535 394 I N 1.260 121.880 120.570 0.083 0.000 3.138 394 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 394 I C 0.244 176.427 176.117 0.109 0.000 1.148 394 I CA -0.971 60.381 61.300 0.086 0.000 1.315 394 I CB 0.290 38.343 38.000 0.087 0.000 1.426 394 I HN 0.418 nan 8.210 nan 0.000 0.615 395 L N 2.443 123.722 121.223 0.092 0.000 2.464 395 L HA 0.109 4.449 4.340 -0.000 0.000 0.264 395 L C 1.671 178.614 176.870 0.122 0.000 1.199 395 L CA -0.149 54.745 54.840 0.090 0.000 0.818 395 L CB 0.507 42.601 42.059 0.058 0.000 1.102 395 L HN 0.768 nan 8.230 nan 0.000 0.473 396 T N 0.011 114.638 114.554 0.122 0.000 2.746 396 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 396 T C 1.680 176.432 174.700 0.086 0.000 1.039 396 T CA 1.862 64.041 62.100 0.132 0.000 1.142 396 T CB -0.152 68.764 68.868 0.082 0.000 0.866 396 T HN 0.661 nan 8.240 nan 0.000 0.444 397 K N 1.421 121.853 120.400 0.054 0.000 2.283 397 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 397 K C 1.824 178.453 176.600 0.049 0.000 1.048 397 K CA 1.342 57.650 56.287 0.034 0.000 0.948 397 K CB -0.103 32.402 32.500 0.009 0.000 0.742 397 K HN 0.371 nan 8.250 nan 0.000 0.458 398 E N 0.944 121.186 120.200 0.069 0.000 2.122 398 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 398 E C 2.193 178.862 176.600 0.115 0.000 0.977 398 E CA 0.690 57.136 56.400 0.077 0.000 0.820 398 E CB -0.067 29.678 29.700 0.075 0.000 0.770 398 E HN 0.466 nan 8.360 nan 0.000 0.462 399 A N 1.984 124.900 122.820 0.160 0.000 1.908 399 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 399 A C 1.632 179.339 177.584 0.205 0.000 1.181 399 A CA 1.915 54.092 52.037 0.232 0.000 0.627 399 A CB -0.483 18.719 19.000 0.337 0.000 0.818 399 A HN 0.082 nan 8.150 nan 0.000 0.445 400 D N 0.139 120.624 120.400 0.141 0.000 2.123 400 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 400 D C 1.868 178.234 176.300 0.111 0.000 0.992 400 D CA 1.222 55.288 54.000 0.109 0.000 0.833 400 D CB -0.360 40.474 40.800 0.056 0.000 0.954 400 D HN 0.482 nan 8.370 nan 0.000 0.455 401 L N 0.026 121.303 121.223 0.090 0.000 2.156 401 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 401 L C 2.426 179.370 176.870 0.124 0.000 1.095 401 L CA 0.322 55.209 54.840 0.078 0.000 0.770 401 L CB -0.252 41.835 42.059 0.046 0.000 0.914 401 L HN -0.044 nan 8.230 nan 0.000 0.439 402 V N -0.322 119.671 119.914 0.132 0.000 2.295 402 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 402 V C 2.562 178.776 176.094 0.200 0.000 1.049 402 V CA 2.400 64.788 62.300 0.146 0.000 1.024 402 V CB -0.699 31.213 31.823 0.148 0.000 0.648 402 V HN 0.458 nan 8.190 nan 0.000 0.447 403 T N -0.678 113.988 114.554 0.187 0.000 2.777 403 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 403 T C 1.963 176.745 174.700 0.137 0.000 1.040 403 T CA 1.943 64.109 62.100 0.110 0.000 1.141 403 T CB -0.387 68.558 68.868 0.129 0.000 0.868 403 T HN 0.529 nan 8.240 nan 0.000 0.444 404 T N 0.676 115.346 114.554 0.193 0.000 2.684 404 T HA -0.175 4.174 4.350 -0.000 0.000 0.267 404 T C 1.747 176.629 174.700 0.303 0.000 1.036 404 T CA 1.823 64.090 62.100 0.278 0.000 1.148 404 T CB -0.436 68.508 68.868 0.127 0.000 0.863 404 T HN 0.604 nan 8.240 nan 0.000 0.436 405 H N 1.009 120.150 119.070 0.120 0.000 2.293 405 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 405 H C 2.370 177.754 175.328 0.093 0.000 1.082 405 H CA 1.643 57.744 56.048 0.088 0.000 1.308 405 H CB 0.108 29.913 29.762 0.073 0.000 1.375 405 H HN 0.149 nan 8.280 nan 0.000 0.495 406 E N 0.254 120.666 120.200 0.353 0.000 2.077 406 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 406 E C 2.340 179.112 176.600 0.287 0.000 0.989 406 E CA 0.544 57.158 56.400 0.357 0.000 0.800 406 E CB -0.380 29.543 29.700 0.372 0.000 0.746 406 E HN 0.377 nan 8.360 nan 0.000 0.452 407 L N 0.686 122.047 121.223 0.229 0.000 2.131 407 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 407 L C 2.289 179.368 176.870 0.347 0.000 1.092 407 L CA 1.762 56.742 54.840 0.234 0.000 0.759 407 L CB -1.235 40.852 42.059 0.046 0.000 0.903 407 L HN 0.168 nan 8.230 nan 0.000 0.435 408 G N -1.826 107.170 108.800 0.326 0.000 2.440 408 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 408 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 408 G C 1.532 176.527 174.900 0.159 0.000 1.154 408 G CA 0.668 45.930 45.100 0.269 0.000 0.767 408 G HN 0.420 nan 8.290 nan 0.000 0.552 409 H N 0.595 119.742 119.070 0.128 0.000 2.353 409 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 409 H C 2.609 178.017 175.328 0.132 0.000 1.090 409 H CA 1.365 57.453 56.048 0.067 0.000 1.327 409 H CB -0.522 29.256 29.762 0.026 0.000 1.383 409 H HN 0.439 nan 8.280 nan 0.000 0.508 410 N N -0.075 118.825 118.700 0.333 0.000 2.104 410 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 410 N C 1.220 176.874 175.510 0.241 0.000 1.024 410 N CA 0.725 53.943 53.050 0.280 0.000 0.853 410 N CB -0.171 38.503 38.487 0.313 0.000 1.008 410 N HN 0.087 nan 8.380 nan 0.000 0.424 411 F N -0.141 119.850 119.950 0.069 0.000 2.771 411 F HA 0.106 4.633 4.527 -0.000 0.000 0.299 411 F C 1.854 177.610 175.800 -0.074 0.000 1.177 411 F CA 0.768 58.765 58.000 -0.006 0.000 1.450 411 F CB -0.033 38.951 39.000 -0.027 0.000 1.114 411 F HN 0.135 nan 8.300 nan 0.000 0.587 412 G N -0.697 108.175 108.800 0.120 0.000 2.184 412 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.206 412 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.206 412 G C 0.264 175.194 174.900 0.050 0.000 0.995 412 G CA -0.271 44.855 45.100 0.042 0.000 0.651 412 G HN 0.577 nan 8.290 nan 0.000 0.511 413 A N 0.349 123.212 122.820 0.073 0.000 2.363 413 A HA 0.700 5.020 4.320 -0.000 0.000 0.270 413 A C 0.478 178.129 177.584 0.112 0.000 1.121 413 A CA -0.068 52.004 52.037 0.058 0.000 0.800 413 A CB 0.593 19.611 19.000 0.030 0.000 1.052 413 A HN 0.304 nan 8.150 nan 0.000 0.493 414 E N 0.493 120.745 120.200 0.087 0.000 2.284 414 E HA 0.257 4.607 4.350 -0.000 0.000 0.255 414 E C -0.706 175.958 176.600 0.106 0.000 1.052 414 E CA -0.599 55.844 56.400 0.072 0.000 0.904 414 E CB 0.522 30.249 29.700 0.045 0.000 1.217 414 E HN 0.803 nan 8.360 nan 0.000 0.438 415 H N 0.544 119.723 119.070 0.181 0.000 2.815 415 H HA 0.036 4.592 4.556 -0.000 0.000 0.350 415 H C -0.279 175.113 175.328 0.107 0.000 1.080 415 H CA -0.350 55.785 56.048 0.144 0.000 1.433 415 H CB 0.565 30.397 29.762 0.118 0.000 1.432 415 H HN 0.139 nan 8.280 nan 0.000 0.592 416 D N 4.368 124.933 120.400 0.274 0.000 2.455 416 D HA 0.023 4.663 4.640 -0.000 0.000 0.241 416 D C -2.171 174.238 176.300 0.183 0.000 1.138 416 D CA -1.006 53.133 54.000 0.231 0.000 0.877 416 D CB 0.748 41.743 40.800 0.324 0.000 1.187 416 D HN 0.340 nan 8.370 nan 0.000 0.451 417 P HA 0.034 nan 4.420 nan 0.000 0.266 417 P C -0.026 177.369 177.300 0.160 0.000 1.215 417 P CA -0.140 63.033 63.100 0.122 0.000 0.763 417 P CB 0.436 32.197 31.700 0.101 0.000 0.806 418 D N 1.626 122.101 120.400 0.125 0.000 2.312 418 D HA -0.057 4.583 4.640 -0.000 0.000 0.211 418 D C 1.801 178.202 176.300 0.167 0.000 0.964 418 D CA 0.725 54.848 54.000 0.205 0.000 0.877 418 D CB -0.553 40.304 40.800 0.096 0.000 0.924 418 D HN 0.438 nan 8.370 nan 0.000 0.515 419 G N -0.214 108.653 108.800 0.112 0.000 2.986 419 G HA2 0.109 4.069 3.960 -0.000 0.000 0.213 419 G HA3 0.109 4.069 3.960 -0.000 0.000 0.213 419 G C 0.146 175.093 174.900 0.079 0.000 1.156 419 G CA -0.348 44.803 45.100 0.084 0.000 0.763 419 G HN 0.226 nan 8.290 nan 0.000 0.547 420 L N 1.907 123.186 121.223 0.094 0.000 2.259 420 L HA 0.697 5.036 4.340 -0.000 0.000 0.288 420 L C 1.555 178.479 176.870 0.090 0.000 1.051 420 L CA -0.344 54.545 54.840 0.082 0.000 0.824 420 L CB 0.944 43.051 42.059 0.080 0.000 1.206 420 L HN 0.034 nan 8.230 nan 0.000 0.429 421 A N 3.597 126.458 122.820 0.068 0.000 1.884 421 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 421 A C 2.001 179.636 177.584 0.084 0.000 1.197 421 A CA 1.832 53.906 52.037 0.061 0.000 0.637 421 A CB -0.555 18.469 19.000 0.040 0.000 0.827 421 A HN 0.844 nan 8.150 nan 0.000 0.450 422 E N -0.552 119.694 120.200 0.077 0.000 2.086 422 E HA -0.249 4.101 4.350 -0.000 0.000 0.205 422 E C 1.691 178.369 176.600 0.130 0.000 1.027 422 E CA 1.880 58.330 56.400 0.084 0.000 0.830 422 E CB -0.370 29.361 29.700 0.052 0.000 0.751 422 E HN 0.631 nan 8.360 nan 0.000 0.456 423 c N -0.754 117.926 118.600 0.133 0.000 2.855 423 c HA 0.529 5.099 4.570 -0.000 0.000 0.279 423 c C 0.836 175.112 174.090 0.310 0.000 1.270 423 c CA 0.082 56.516 56.329 0.175 0.000 1.702 423 c CB -0.181 42.395 42.510 0.110 0.000 1.949 423 c HN 0.330 nan 8.230 nan 0.000 0.618 424 A N 1.061 124.021 122.820 0.235 0.000 3.422 424 A HA 0.538 4.858 4.320 -0.000 0.000 0.271 424 A C -2.980 174.616 177.584 0.019 0.000 1.104 424 A CA -0.544 51.583 52.037 0.150 0.000 0.899 424 A CB 0.073 19.213 19.000 0.233 0.000 1.309 424 A HN 0.193 nan 8.150 nan 0.000 0.580 425 P HA 0.169 nan 4.420 nan 0.000 0.272 425 P C -0.127 177.081 177.300 -0.154 0.000 1.240 425 P CA -0.265 62.791 63.100 -0.074 0.000 0.791 425 P CB 0.638 32.285 31.700 -0.087 0.000 0.978 426 N N 0.873 119.496 118.700 -0.128 0.000 2.445 426 N HA 0.001 4.741 4.740 -0.000 0.000 0.264 426 N C 1.402 176.785 175.510 -0.211 0.000 1.227 426 N CA -0.186 52.771 53.050 -0.155 0.000 0.963 426 N CB 0.289 38.715 38.487 -0.102 0.000 1.188 426 N HN 0.558 nan 8.380 nan 0.000 0.491 427 E N 0.400 120.439 120.200 -0.268 0.000 2.171 427 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 427 E C 0.106 176.580 176.600 -0.210 0.000 0.997 427 E CA 1.470 57.652 56.400 -0.363 0.000 0.810 427 E CB -0.078 29.367 29.700 -0.425 0.000 0.738 427 E HN 0.464 nan 8.360 nan 0.000 0.467 428 D N 0.736 121.051 120.400 -0.142 0.000 2.158 428 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 428 D C 1.593 177.844 176.300 -0.081 0.000 0.995 428 D CA 1.286 55.233 54.000 -0.089 0.000 0.846 428 D CB -0.114 40.646 40.800 -0.067 0.000 0.941 428 D HN 0.275 nan 8.370 nan 0.000 0.456 429 Q N -1.037 118.705 119.800 -0.097 0.000 2.360 429 Q HA 0.258 4.598 4.340 -0.000 0.000 0.202 429 Q C 1.091 177.024 176.000 -0.111 0.000 0.915 429 Q CA 0.439 56.194 55.803 -0.081 0.000 0.943 429 Q CB 0.982 29.683 28.738 -0.061 0.000 1.064 429 Q HN 0.401 nan 8.270 nan 0.000 0.511 430 G N -2.117 106.594 108.800 -0.148 0.000 2.227 430 G HA2 0.086 4.046 3.960 -0.000 0.000 0.168 430 G HA3 0.086 4.046 3.960 -0.000 0.000 0.168 430 G C 0.507 175.262 174.900 -0.242 0.000 1.006 430 G CA -0.210 44.792 45.100 -0.163 0.000 0.684 430 G HN 0.766 nan 8.290 nan 0.000 0.489 431 G N -0.039 108.572 108.800 -0.314 0.000 2.741 431 G HA2 0.099 4.059 3.960 -0.000 0.000 0.222 431 G HA3 0.099 4.059 3.960 -0.000 0.000 0.222 431 G C -0.031 174.626 174.900 -0.405 0.000 1.364 431 G CA 0.076 44.943 45.100 -0.388 0.000 0.866 431 G HN 0.831 nan 8.290 nan 0.000 0.555 432 K N -0.562 119.607 120.400 -0.386 0.000 2.180 432 K HA 0.421 4.741 4.320 -0.000 0.000 0.251 432 K C 0.037 176.453 176.600 -0.307 0.000 1.014 432 K CA -0.040 56.020 56.287 -0.379 0.000 0.913 432 K CB 0.347 32.507 32.500 -0.567 0.000 1.008 432 K HN 0.447 nan 8.250 nan 0.000 0.490 433 Y N -0.577 119.714 120.300 -0.014 0.000 2.374 433 Y HA 0.005 4.554 4.550 -0.000 0.000 0.322 433 Y C 1.804 177.730 175.900 0.043 0.000 1.275 433 Y CA -0.207 57.898 58.100 0.007 0.000 1.307 433 Y CB 0.825 39.309 38.460 0.040 0.000 1.282 433 Y HN 0.308 nan 8.280 nan 0.000 0.509 434 V N 1.708 121.690 119.914 0.113 0.000 2.453 434 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 434 V C 1.448 177.691 176.094 0.249 0.000 1.068 434 V CA 1.876 64.203 62.300 0.046 0.000 1.070 434 V CB -0.323 31.340 31.823 -0.265 0.000 0.664 434 V HN 0.702 nan 8.190 nan 0.000 0.461 435 M N -0.882 118.865 119.600 0.244 0.000 2.581 435 M HA 0.165 4.645 4.480 -0.000 0.000 0.224 435 M C 0.229 176.785 176.300 0.428 0.000 1.171 435 M CA -0.578 54.887 55.300 0.274 0.000 0.993 435 M CB -1.342 31.358 32.600 0.166 0.000 1.685 435 M HN 0.396 nan 8.290 nan 0.000 0.479 436 Y N 3.798 124.249 120.300 0.251 0.000 2.497 436 Y HA 0.082 4.632 4.550 -0.000 0.000 0.334 436 Y C -1.170 174.772 175.900 0.071 0.000 1.199 436 Y CA -1.276 56.915 58.100 0.152 0.000 1.425 436 Y CB 0.584 39.100 38.460 0.092 0.000 1.291 436 Y HN 0.118 nan 8.280 nan 0.000 0.562 437 P HA -0.138 nan 4.420 nan 0.000 0.220 437 P C -0.154 176.899 177.300 -0.411 0.000 1.148 437 P CA 1.510 64.149 63.100 -0.769 0.000 0.803 437 P CB 0.356 31.597 31.700 -0.764 0.000 0.782 438 I N 0.560 120.969 120.570 -0.269 0.000 2.315 438 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 438 I C 0.625 176.809 176.117 0.112 0.000 1.006 438 I CA -1.265 60.032 61.300 -0.006 0.000 1.265 438 I CB 1.256 39.337 38.000 0.135 0.000 1.387 438 I HN -0.139 nan 8.210 nan 0.000 0.475 439 A N 7.055 129.890 122.820 0.025 0.000 2.563 439 A HA 0.202 4.522 4.320 -0.000 0.000 0.256 439 A C 0.430 178.060 177.584 0.078 0.000 1.056 439 A CA -0.216 51.833 52.037 0.019 0.000 0.775 439 A CB -0.423 18.578 19.000 0.002 0.000 0.973 439 A HN 0.657 nan 8.150 nan 0.000 0.516 440 V N 2.149 122.114 119.914 0.084 0.000 2.924 440 V HA 0.338 4.458 4.120 -0.000 0.000 0.305 440 V C 1.355 177.476 176.094 0.045 0.000 1.073 440 V CA 0.284 62.628 62.300 0.073 0.000 1.098 440 V CB 0.721 32.579 31.823 0.059 0.000 1.000 440 V HN 1.309 nan 8.190 nan 0.000 0.484 441 S N 1.204 116.926 115.700 0.036 0.000 2.387 441 S HA 0.185 4.655 4.470 -0.000 0.000 0.226 441 S C 1.712 176.292 174.600 -0.034 0.000 1.026 441 S CA 1.137 59.336 58.200 -0.003 0.000 0.972 441 S CB -0.421 62.758 63.200 -0.035 0.000 0.814 441 S HN 2.662 nan 8.310 nan 0.000 0.477 442 G N 0.948 109.716 108.800 -0.053 0.000 2.176 442 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.232 442 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.232 442 G C 0.388 175.206 174.900 -0.136 0.000 0.986 442 G CA 0.383 45.444 45.100 -0.065 0.000 0.643 442 G HN 0.495 nan 8.290 nan 0.000 0.522 443 D N 0.497 120.736 120.400 -0.269 0.000 2.224 443 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 443 D C 0.970 176.983 176.300 -0.478 0.000 0.965 443 D CA 0.856 54.606 54.000 -0.417 0.000 0.852 443 D CB -0.043 40.395 40.800 -0.604 0.000 0.947 443 D HN 0.645 nan 8.370 nan 0.000 0.494 444 H N 0.073 119.100 119.070 -0.071 0.000 2.502 444 H HA 0.137 4.693 4.556 -0.000 0.000 0.338 444 H C 1.149 176.413 175.328 -0.108 0.000 1.155 444 H CA -0.381 55.611 56.048 -0.094 0.000 1.237 444 H CB 1.841 31.530 29.762 -0.121 0.000 1.534 444 H HN -0.150 nan 8.280 nan 0.000 0.523 445 E N 1.995 122.207 120.200 0.019 0.000 2.086 445 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 445 E C 0.931 177.477 176.600 -0.089 0.000 1.012 445 E CA 1.704 58.079 56.400 -0.040 0.000 0.812 445 E CB 0.010 29.685 29.700 -0.042 0.000 0.743 445 E HN 0.502 nan 8.360 nan 0.000 0.453 446 N N 0.294 118.884 118.700 -0.184 0.000 2.457 446 N HA -0.033 4.707 4.740 -0.000 0.000 0.180 446 N C 1.074 176.436 175.510 -0.247 0.000 1.050 446 N CA 0.744 53.577 53.050 -0.361 0.000 0.906 446 N CB -0.409 37.533 38.487 -0.909 0.000 0.968 446 N HN 0.375 nan 8.380 nan 0.000 0.445 447 N N 1.069 119.685 118.700 -0.139 0.000 2.137 447 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 447 N C 0.659 176.128 175.510 -0.069 0.000 1.017 447 N CA 0.940 53.946 53.050 -0.073 0.000 0.859 447 N CB -0.001 38.467 38.487 -0.032 0.000 1.002 447 N HN 0.459 nan 8.380 nan 0.000 0.428 448 K N 0.248 120.600 120.400 -0.079 0.000 2.493 448 K HA 0.261 4.581 4.320 -0.000 0.000 0.207 448 K C -0.188 176.322 176.600 -0.150 0.000 1.033 448 K CA 0.084 56.308 56.287 -0.106 0.000 1.161 448 K CB 0.306 32.764 32.500 -0.069 0.000 0.873 448 K HN 0.125 nan 8.250 nan 0.000 0.491 449 M N 0.545 120.081 119.600 -0.106 0.000 2.644 449 M HA 0.412 4.892 4.480 -0.000 0.000 0.304 449 M C -1.009 175.266 176.300 -0.042 0.000 1.215 449 M CA -0.992 54.275 55.300 -0.056 0.000 0.871 449 M CB 1.554 34.231 32.600 0.129 0.000 1.740 449 M HN -0.172 nan 8.290 nan 0.000 0.464 450 F N 0.808 120.755 119.950 -0.005 0.000 2.394 450 F HA 0.379 4.906 4.527 -0.000 0.000 0.340 450 F C 1.085 176.686 175.800 -0.332 0.000 1.105 450 F CA -0.249 57.708 58.000 -0.071 0.000 1.124 450 F CB 1.325 40.272 39.000 -0.088 0.000 1.145 450 F HN 0.602 nan 8.300 nan 0.000 0.505 451 S N 2.017 117.512 115.700 -0.342 0.000 2.634 451 S HA 0.095 4.565 4.470 -0.000 0.000 0.261 451 S C 0.923 175.327 174.600 -0.326 0.000 1.271 451 S CA -0.701 56.952 58.200 -0.912 0.000 0.985 451 S CB 0.833 63.684 63.200 -0.581 0.000 0.968 451 S HN 0.637 nan 8.310 nan 0.000 0.568 452 Q N -0.148 119.482 119.800 -0.283 0.000 2.167 452 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 452 Q C 2.443 178.424 176.000 -0.032 0.000 0.970 452 Q CA 1.270 57.008 55.803 -0.109 0.000 0.855 452 Q CB -1.145 27.544 28.738 -0.082 0.000 0.911 452 Q HN 0.829 nan 8.270 nan 0.000 0.438 453 c N 0.059 118.645 118.600 -0.025 0.000 2.440 453 c HA -0.044 4.526 4.570 -0.000 0.000 0.278 453 c C 2.934 177.059 174.090 0.058 0.000 1.295 453 c CA 0.758 57.103 56.329 0.028 0.000 1.738 453 c CB -0.836 41.705 42.510 0.051 0.000 1.987 453 c HN 0.455 nan 8.230 nan 0.000 0.492 454 S N 0.469 116.218 115.700 0.081 0.000 2.371 454 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 454 S C 1.880 176.557 174.600 0.129 0.000 1.029 454 S CA 1.070 59.346 58.200 0.127 0.000 0.978 454 S CB -0.198 63.172 63.200 0.285 0.000 0.833 454 S HN 0.635 nan 8.310 nan 0.000 0.466 455 K N 1.142 121.643 120.400 0.168 0.000 2.103 455 K HA -0.134 4.185 4.320 -0.000 0.000 0.207 455 K C 2.434 179.173 176.600 0.232 0.000 1.048 455 K CA 1.125 57.594 56.287 0.303 0.000 0.930 455 K CB -0.160 32.442 32.500 0.170 0.000 0.716 455 K HN 0.374 nan 8.250 nan 0.000 0.444 456 Q N 0.294 120.162 119.800 0.114 0.000 2.020 456 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 456 Q C 2.277 178.330 176.000 0.087 0.000 0.982 456 Q CA 1.821 57.675 55.803 0.084 0.000 0.838 456 Q CB 0.052 28.813 28.738 0.037 0.000 0.899 456 Q HN 0.245 nan 8.270 nan 0.000 0.423 457 S N 0.880 116.611 115.700 0.052 0.000 2.353 457 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 457 S C 1.968 176.549 174.600 -0.033 0.000 1.035 457 S CA 1.205 59.414 58.200 0.014 0.000 1.025 457 S CB -0.343 62.869 63.200 0.020 0.000 0.902 457 S HN 0.310 nan 8.310 nan 0.000 0.440 458 I N 0.165 120.699 120.570 -0.059 0.000 2.286 458 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 458 I C 2.325 178.273 176.117 -0.282 0.000 1.115 458 I CA 1.436 62.606 61.300 -0.217 0.000 1.392 458 I CB -0.407 37.317 38.000 -0.461 0.000 1.065 458 I HN 0.278 nan 8.210 nan 0.000 0.418 459 Y N 2.261 122.432 120.300 -0.216 0.000 2.128 459 Y HA -0.327 4.223 4.550 -0.000 0.000 0.284 459 Y C 2.412 178.150 175.900 -0.270 0.000 1.154 459 Y CA 1.816 59.782 58.100 -0.223 0.000 1.149 459 Y CB -0.168 38.229 38.460 -0.105 0.000 0.976 459 Y HN -0.086 nan 8.280 nan 0.000 0.505 460 K N -0.290 120.007 120.400 -0.171 0.000 2.103 460 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 460 K C 2.112 178.522 176.600 -0.315 0.000 1.048 460 K CA 2.051 58.200 56.287 -0.231 0.000 0.930 460 K CB -0.868 31.586 32.500 -0.076 0.000 0.716 460 K HN 0.356 nan 8.250 nan 0.000 0.444 461 T N 0.871 115.254 114.554 -0.285 0.000 2.770 461 T HA 0.009 4.359 4.350 -0.000 0.000 0.263 461 T C 1.857 176.299 174.700 -0.429 0.000 1.039 461 T CA 1.093 63.015 62.100 -0.297 0.000 1.142 461 T CB -0.206 68.522 68.868 -0.233 0.000 0.868 461 T HN 0.070 nan 8.240 nan 0.000 0.435 462 I N 1.136 121.394 120.570 -0.520 0.000 2.127 462 I HA -0.229 3.941 4.170 -0.000 0.000 0.241 462 I C 2.790 178.542 176.117 -0.608 0.000 1.075 462 I CA 1.597 62.502 61.300 -0.658 0.000 1.334 462 I CB -0.466 37.139 38.000 -0.657 0.000 1.040 462 I HN 0.391 nan 8.210 nan 0.000 0.405 463 E N 0.546 120.352 120.200 -0.657 0.000 2.086 463 E HA -0.332 4.017 4.350 -0.000 0.000 0.205 463 E C 2.233 178.613 176.600 -0.366 0.000 1.027 463 E CA 2.286 58.340 56.400 -0.576 0.000 0.830 463 E CB -0.058 29.164 29.700 -0.796 0.000 0.751 463 E HN 0.394 nan 8.360 nan 0.000 0.456 464 S N -0.476 115.011 115.700 -0.354 0.000 2.336 464 S HA -0.050 4.420 4.470 -0.000 0.000 0.216 464 S C 1.850 176.283 174.600 -0.278 0.000 1.032 464 S CA 0.833 58.876 58.200 -0.263 0.000 0.973 464 S CB -0.020 63.048 63.200 -0.221 0.000 0.888 464 S HN 0.124 nan 8.310 nan 0.000 0.455 465 K N 1.580 121.767 120.400 -0.355 0.000 2.217 465 K HA 0.229 4.549 4.320 -0.000 0.000 0.202 465 K C 2.270 178.545 176.600 -0.543 0.000 1.051 465 K CA 0.925 56.987 56.287 -0.374 0.000 0.952 465 K CB -0.917 31.371 32.500 -0.354 0.000 0.736 465 K HN 0.444 nan 8.250 nan 0.000 0.453 466 A N 2.018 124.339 122.820 -0.832 0.000 1.917 466 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 466 A C 2.173 179.548 177.584 -0.348 0.000 1.182 466 A CA 1.702 53.110 52.037 -1.049 0.000 0.633 466 A CB -0.517 18.061 19.000 -0.702 0.000 0.819 466 A HN 0.434 nan 8.150 nan 0.000 0.448 467 Q N -0.767 118.899 119.800 -0.224 0.000 2.124 467 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 467 Q C 2.035 177.992 176.000 -0.072 0.000 0.977 467 Q CA 1.418 57.164 55.803 -0.095 0.000 0.850 467 Q CB -0.216 28.471 28.738 -0.084 0.000 0.901 467 Q HN 0.757 nan 8.270 nan 0.000 0.429 468 E N -0.158 119.976 120.200 -0.108 0.000 2.017 468 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 468 E C 1.948 178.542 176.600 -0.009 0.000 0.997 468 E CA 1.660 58.022 56.400 -0.063 0.000 0.804 468 E CB 0.077 29.727 29.700 -0.085 0.000 0.757 468 E HN 0.567 nan 8.360 nan 0.000 0.448 469 c N -1.298 117.325 118.600 0.038 0.000 3.785 469 c HA 0.404 4.974 4.570 -0.000 0.000 0.312 469 c C 0.412 174.661 174.090 0.265 0.000 1.566 469 c CA -0.963 55.439 56.329 0.120 0.000 1.837 469 c CB -0.832 41.732 42.510 0.089 0.000 2.826 469 c HN -0.085 nan 8.230 nan 0.000 0.667 470 F N 3.180 123.108 119.950 -0.036 0.000 2.450 470 F HA 0.529 5.056 4.527 -0.000 0.000 0.339 470 F C 0.874 176.674 175.800 0.000 0.000 1.146 470 F CA 0.237 58.233 58.000 -0.006 0.000 1.267 470 F CB 0.444 39.470 39.000 0.042 0.000 1.178 470 F HN 0.379 nan 8.300 nan 0.000 0.585 471 Q N -0.091 119.789 119.800 0.133 0.000 3.022 471 Q HA 0.335 4.675 4.340 -0.000 0.000 0.313 471 Q C -0.978 175.043 176.000 0.035 0.000 1.018 471 Q CA -1.147 54.695 55.803 0.065 0.000 0.799 471 Q CB 1.624 30.375 28.738 0.022 0.000 1.498 471 Q HN 0.478 nan 8.270 nan 0.000 0.494 472 E N 1.510 121.718 120.200 0.013 0.000 2.338 472 E HA 0.086 4.436 4.350 -0.000 0.000 0.272 472 E C -0.614 175.977 176.600 -0.015 0.000 1.029 472 E CA -0.088 56.310 56.400 -0.003 0.000 0.872 472 E CB 0.913 30.611 29.700 -0.003 0.000 1.015 472 E HN 0.190 nan 8.360 nan 0.000 0.417 473 R N 2.029 122.515 120.500 -0.023 0.000 2.401 473 R HA 0.079 4.419 4.340 -0.000 0.000 0.299 473 R C -0.418 175.871 176.300 -0.018 0.000 1.064 473 R CA 0.030 56.115 56.100 -0.025 0.000 1.000 473 R CB 0.537 30.820 30.300 -0.030 0.000 0.973 473 R HN 0.382 nan 8.270 nan 0.000 0.438 474 S N 0.000 115.691 115.700 -0.015 0.000 2.498 474 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 474 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 474 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517