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 1zrz_1_A DATA FIRST_RESID 240 DATA SEQUENCE LGLQDFDLLR VIGRGSYAKV LLVRLKKTDR IYAMKVVKKE LVNDDEDIDW DATA SEQUENCE VQTEKHVFEQ ASNHPFLVGL HSCFQTESRL FFVIEYVNGG DLMFHMQRQR DATA SEQUENCE KLPEEHARFY SAEISLALNY LHERGIIYRD LKLDNVLLDS EGHIKLTDYG DATA SEQUENCE MCKEGLRPGD TTSXFCGTPN YIAPEILRGE DYGFSVDWWA LGVLMFEMMA DATA SEQUENCE GRSPFDXXXX XXXXXQNTED YLFQVILEKQ IRIPRSMSVK AASVLKSFLN DATA SEQUENCE KDPKERLGCL PQTGFADIQG HPFFRNVDWD MMEQKQVVPP FKPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXVQLXPDDD DIVRKIDQSE FEGFEYINPL 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 240 L HA 0.000 nan 4.340 nan 0.000 0.249 240 L C 0.000 176.602 176.870 -0.447 0.000 1.165 240 L CA 0.000 54.737 54.840 -0.171 0.000 0.813 240 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 241 G N -2.328 106.055 108.800 -0.696 0.000 2.466 241 G HA2 0.648 4.589 3.960 -0.031 0.000 0.291 241 G HA3 0.648 4.589 3.960 -0.031 0.000 0.291 241 G C -0.065 174.334 174.900 -0.834 0.000 1.460 241 G CA 0.329 44.800 45.100 -1.048 0.000 0.791 241 G HN 2.112 nan 8.290 nan 0.000 0.505 242 L N 0.883 121.657 121.223 -0.748 0.000 2.129 242 L HA 0.001 4.323 4.340 -0.031 0.000 0.212 242 L C 3.298 180.133 176.870 -0.060 0.000 1.087 242 L CA 3.701 58.381 54.840 -0.267 0.000 0.757 242 L CB -0.901 41.069 42.059 -0.147 0.000 0.896 242 L HN 0.984 nan 8.230 nan 0.000 0.434 243 Q N 0.269 119.995 119.800 -0.122 0.000 1.906 243 Q HA -0.324 3.997 4.340 -0.031 0.000 0.221 243 Q C 1.622 177.596 176.000 -0.044 0.000 1.021 243 Q CA 2.326 58.085 55.803 -0.073 0.000 0.880 243 Q CB -2.015 26.660 28.738 -0.105 0.000 0.966 243 Q HN 0.775 nan 8.270 nan 0.000 0.418 244 D N -1.091 119.251 120.400 -0.096 0.000 2.429 244 D HA 0.043 4.664 4.640 -0.031 0.000 0.237 244 D C -0.412 175.701 176.300 -0.312 0.000 1.045 244 D CA 0.289 54.173 54.000 -0.193 0.000 0.974 244 D CB -0.558 40.079 40.800 -0.271 0.000 0.871 244 D HN 0.470 nan 8.370 nan 0.000 0.525 245 F N 0.442 120.331 119.950 -0.102 0.000 2.561 245 F HA 0.277 4.788 4.527 -0.027 0.000 0.321 245 F C 0.270 176.051 175.800 -0.031 0.000 1.065 245 F CA -1.147 56.819 58.000 -0.056 0.000 0.934 245 F CB 1.831 40.812 39.000 -0.031 0.000 1.215 245 F HN -0.318 nan 8.300 nan 0.000 0.471 246 D N 3.863 124.382 120.400 0.198 0.000 2.472 246 D HA 0.250 4.871 4.640 -0.031 0.000 0.234 246 D C -0.376 176.003 176.300 0.130 0.000 1.088 246 D CA -0.124 53.942 54.000 0.110 0.000 0.882 246 D CB 1.335 42.163 40.800 0.046 0.000 1.037 246 D HN 0.329 nan 8.370 nan 0.000 0.520 247 L N 3.503 124.796 121.223 0.116 0.000 2.451 247 L HA 0.097 4.418 4.340 -0.031 0.000 0.272 247 L C 1.693 178.598 176.870 0.057 0.000 1.258 247 L CA -0.098 54.797 54.840 0.091 0.000 1.132 247 L CB -0.148 41.961 42.059 0.083 0.000 1.361 247 L HN 0.267 nan 8.230 nan 0.000 0.438 248 L N 1.731 122.982 121.223 0.046 0.000 2.141 248 L HA 0.008 4.329 4.340 -0.031 0.000 0.209 248 L C 1.235 178.113 176.870 0.014 0.000 1.094 248 L CA 1.232 56.084 54.840 0.020 0.000 0.763 248 L CB -0.284 41.774 42.059 -0.002 0.000 0.908 248 L HN 0.612 nan 8.230 nan 0.000 0.437 249 R N -2.145 118.365 120.500 0.017 0.000 2.774 249 R HA 0.437 4.759 4.340 -0.031 0.000 0.279 249 R C -1.765 174.548 176.300 0.022 0.000 1.022 249 R CA -0.696 55.414 56.100 0.016 0.000 0.855 249 R CB 2.143 32.449 30.300 0.008 0.000 1.279 249 R HN -0.334 nan 8.270 nan 0.000 0.485 250 V N 3.262 123.188 119.914 0.020 0.000 2.384 250 V HA 0.325 4.426 4.120 -0.031 0.000 0.287 250 V C 0.966 177.073 176.094 0.022 0.000 1.020 250 V CA -0.392 61.919 62.300 0.019 0.000 0.850 250 V CB 1.347 33.179 31.823 0.014 0.000 0.987 250 V HN 0.734 nan 8.190 nan 0.000 0.436 251 I N 1.123 121.711 120.570 0.029 0.000 4.181 251 I HA 0.643 4.794 4.170 -0.031 0.000 0.331 251 I C 0.759 176.892 176.117 0.027 0.000 1.312 251 I CA 0.166 61.487 61.300 0.036 0.000 1.146 251 I CB 0.959 39.002 38.000 0.070 0.000 1.074 251 I HN 0.631 nan 8.210 nan 0.000 0.402 252 G N 2.157 110.969 108.800 0.019 0.000 2.711 252 G HA2 0.583 4.524 3.960 -0.031 0.000 0.288 252 G HA3 0.583 4.524 3.960 -0.031 0.000 0.288 252 G C -1.281 173.618 174.900 -0.002 0.000 1.451 252 G CA -0.704 44.405 45.100 0.014 0.000 1.186 252 G HN 0.074 nan 8.290 nan 0.000 0.560 253 R N 1.174 121.682 120.500 0.014 0.000 2.387 253 R HA 0.707 5.028 4.340 -0.031 0.000 0.314 253 R C 0.353 176.686 176.300 0.056 0.000 0.958 253 R CA -0.418 55.690 56.100 0.013 0.000 0.846 253 R CB 2.238 32.549 30.300 0.018 0.000 1.147 253 R HN 0.630 nan 8.270 nan 0.000 0.447 254 G N -0.060 108.771 108.800 0.052 0.000 3.105 254 G HA2 0.262 4.203 3.960 -0.031 0.000 0.277 254 G HA3 0.262 4.203 3.960 -0.031 0.000 0.277 254 G C 0.061 175.079 174.900 0.197 0.000 1.375 254 G CA -0.488 44.750 45.100 0.231 0.000 0.962 254 G HN 0.454 nan 8.290 nan 0.000 0.541 255 S N -1.087 114.826 115.700 0.355 0.000 2.427 255 S HA 0.049 4.500 4.470 -0.031 0.000 0.224 255 S C 2.002 176.735 174.600 0.222 0.000 1.047 255 S CA 1.376 59.694 58.200 0.196 0.000 0.953 255 S CB -0.345 62.919 63.200 0.105 0.000 0.824 255 S HN 0.651 nan 8.310 nan 0.000 0.502 256 Y N 1.839 122.107 120.300 -0.054 0.000 2.206 256 Y HA 0.624 5.156 4.550 -0.030 0.000 0.292 256 Y C 0.659 176.528 175.900 -0.052 0.000 1.123 256 Y CA -0.461 57.601 58.100 -0.063 0.000 1.142 256 Y CB -1.022 37.393 38.460 -0.075 0.000 1.006 256 Y HN 0.197 nan 8.280 nan 0.000 0.518 257 A N -0.012 122.270 122.820 -0.898 0.000 2.566 257 A HA 0.880 5.181 4.320 -0.031 0.000 0.292 257 A C -0.915 176.399 177.584 -0.450 0.000 1.112 257 A CA -0.407 51.222 52.037 -0.680 0.000 0.707 257 A CB 0.977 19.511 19.000 -0.777 0.000 1.302 257 A HN 0.544 nan 8.150 nan 0.000 0.409 258 K N -0.018 120.218 120.400 -0.274 0.000 2.324 258 K HA 0.711 5.012 4.320 -0.031 0.000 0.253 258 K C -1.273 175.254 176.600 -0.120 0.000 0.932 258 K CA -0.548 55.646 56.287 -0.156 0.000 0.799 258 K CB 1.667 34.105 32.500 -0.104 0.000 1.154 258 K HN 1.246 nan 8.250 nan 0.000 0.425 259 V N 4.599 124.473 119.914 -0.068 0.000 2.313 259 V HA 0.375 4.476 4.120 -0.031 0.000 0.278 259 V C 0.050 176.153 176.094 0.014 0.000 1.017 259 V CA -0.735 61.551 62.300 -0.022 0.000 0.823 259 V CB 0.527 32.350 31.823 -0.000 0.000 1.010 259 V HN 0.804 nan 8.190 nan 0.000 0.443 260 L N 4.547 125.783 121.223 0.022 0.000 2.439 260 L HA 0.450 4.771 4.340 -0.031 0.000 0.261 260 L C 0.008 176.909 176.870 0.051 0.000 1.153 260 L CA -0.535 54.326 54.840 0.035 0.000 0.808 260 L CB 1.091 43.173 42.059 0.038 0.000 1.126 260 L HN 0.394 nan 8.230 nan 0.000 0.460 261 L N 4.202 125.445 121.223 0.033 0.000 2.371 261 L HA 0.358 4.679 4.340 -0.031 0.000 0.262 261 L C -0.340 176.527 176.870 -0.005 0.000 1.054 261 L CA -0.320 54.515 54.840 -0.009 0.000 0.924 261 L CB 0.931 42.967 42.059 -0.038 0.000 1.295 261 L HN 0.392 nan 8.230 nan 0.000 0.441 262 V N 3.246 123.188 119.914 0.048 0.000 2.975 262 V HA 0.753 4.854 4.120 -0.031 0.000 0.318 262 V C -0.396 175.821 176.094 0.204 0.000 1.077 262 V CA -1.008 61.375 62.300 0.138 0.000 1.000 262 V CB 1.993 33.921 31.823 0.175 0.000 1.066 262 V HN 0.866 nan 8.190 nan 0.000 0.452 263 R N 2.599 123.251 120.500 0.252 0.000 2.532 263 R HA 0.637 4.958 4.340 -0.031 0.000 0.297 263 R C -1.568 174.758 176.300 0.043 0.000 0.984 263 R CA -0.795 55.399 56.100 0.156 0.000 0.884 263 R CB 1.687 31.998 30.300 0.018 0.000 1.182 263 R HN 0.839 nan 8.270 nan 0.000 0.442 264 L N 4.989 126.146 121.223 -0.110 0.000 2.418 264 L HA 0.201 4.522 4.340 -0.031 0.000 0.274 264 L C 0.705 177.401 176.870 -0.290 0.000 1.135 264 L CA 0.605 55.100 54.840 -0.575 0.000 0.870 264 L CB 0.723 42.451 42.059 -0.551 0.000 1.154 264 L HN 0.831 nan 8.230 nan 0.000 0.462 265 K N 3.694 123.913 120.400 -0.302 0.000 2.009 265 K HA -0.233 4.068 4.320 -0.031 0.000 0.210 265 K C 2.127 178.644 176.600 -0.138 0.000 1.049 265 K CA 2.176 58.362 56.287 -0.170 0.000 0.929 265 K CB -0.303 32.107 32.500 -0.150 0.000 0.714 265 K HN 0.729 nan 8.250 nan 0.000 0.440 266 K N 1.056 121.357 120.400 -0.165 0.000 2.000 266 K HA -0.227 4.074 4.320 -0.031 0.000 0.218 266 K C 2.234 178.789 176.600 -0.075 0.000 1.053 266 K CA 2.627 58.846 56.287 -0.114 0.000 0.946 266 K CB -2.024 30.401 32.500 -0.124 0.000 0.723 266 K HN 0.574 nan 8.250 nan 0.000 0.446 267 T N -3.206 111.308 114.554 -0.066 0.000 3.023 267 T HA 0.065 4.396 4.350 -0.031 0.000 0.266 267 T C 1.194 175.880 174.700 -0.023 0.000 1.093 267 T CA 1.415 63.508 62.100 -0.013 0.000 1.129 267 T CB -0.063 68.841 68.868 0.061 0.000 0.899 267 T HN 0.632 nan 8.240 nan 0.000 0.491 268 D N -0.094 120.276 120.400 -0.050 0.000 2.946 268 D HA -0.166 4.455 4.640 -0.031 0.000 0.202 268 D C 0.188 176.455 176.300 -0.054 0.000 1.068 268 D CA 0.839 54.808 54.000 -0.052 0.000 1.011 268 D CB -1.146 39.628 40.800 -0.043 0.000 1.105 268 D HN 0.579 nan 8.370 nan 0.000 0.425 269 R N -0.001 120.473 120.500 -0.044 0.000 2.637 269 R HA 0.619 4.940 4.340 -0.031 0.000 0.269 269 R C 0.414 176.583 176.300 -0.220 0.000 1.089 269 R CA -0.187 55.833 56.100 -0.135 0.000 1.177 269 R CB 0.690 30.902 30.300 -0.147 0.000 1.091 269 R HN 0.207 nan 8.270 nan 0.000 0.540 270 I N 1.181 121.501 120.570 -0.418 0.000 2.562 270 I HA 0.382 4.533 4.170 -0.031 0.000 0.301 270 I C -1.007 174.734 176.117 -0.626 0.000 1.003 270 I CA -0.757 60.319 61.300 -0.373 0.000 1.127 270 I CB 1.223 39.018 38.000 -0.341 0.000 1.304 270 I HN 0.410 nan 8.210 nan 0.000 0.446 271 Y N 2.530 122.843 120.300 0.021 0.000 2.544 271 Y HA 0.623 5.154 4.550 -0.031 0.000 0.342 271 Y C -0.135 175.819 175.900 0.089 0.000 1.062 271 Y CA -1.141 57.027 58.100 0.113 0.000 1.023 271 Y CB 1.749 40.279 38.460 0.117 0.000 1.308 271 Y HN 0.549 nan 8.280 nan 0.000 0.457 272 A N 4.085 127.106 122.820 0.334 0.000 2.276 272 A HA 0.666 4.967 4.320 -0.031 0.000 0.300 272 A C -0.199 177.480 177.584 0.157 0.000 1.235 272 A CA -0.641 51.541 52.037 0.241 0.000 0.867 272 A CB -0.237 18.955 19.000 0.319 0.000 1.137 272 A HN 0.781 nan 8.150 nan 0.000 0.527 273 M N 2.426 122.078 119.600 0.086 0.000 2.209 273 M HA 0.549 5.010 4.480 -0.031 0.000 0.355 273 M C -0.356 175.970 176.300 0.044 0.000 1.171 273 M CA -0.303 55.016 55.300 0.032 0.000 1.069 273 M CB 1.162 33.722 32.600 -0.066 0.000 1.622 273 M HN 0.496 nan 8.290 nan 0.000 0.459 274 K N 3.656 124.107 120.400 0.085 0.000 2.234 274 K HA 0.526 4.827 4.320 -0.031 0.000 0.277 274 K C -1.718 174.903 176.600 0.035 0.000 1.038 274 K CA -0.669 55.651 56.287 0.056 0.000 0.888 274 K CB 1.153 33.670 32.500 0.028 0.000 1.091 274 K HN 0.777 nan 8.250 nan 0.000 0.467 275 V N 5.367 125.201 119.914 -0.134 0.000 2.334 275 V HA 0.277 4.378 4.120 -0.031 0.000 0.281 275 V C -0.515 175.382 176.094 -0.330 0.000 1.016 275 V CA -0.934 61.155 62.300 -0.352 0.000 0.832 275 V CB 1.281 32.906 31.823 -0.331 0.000 0.999 275 V HN 0.492 nan 8.190 nan 0.000 0.439 276 V N 4.462 124.163 119.914 -0.354 0.000 2.417 276 V HA 0.401 4.502 4.120 -0.031 0.000 0.291 276 V C 0.194 176.118 176.094 -0.283 0.000 1.024 276 V CA -1.122 61.030 62.300 -0.247 0.000 0.861 276 V CB 1.813 33.568 31.823 -0.114 0.000 0.985 276 V HN 0.823 nan 8.190 nan 0.000 0.436 277 K N 3.879 124.168 120.400 -0.185 0.000 2.412 277 K HA 0.318 4.620 4.320 -0.031 0.000 0.284 277 K C 1.319 177.871 176.600 -0.080 0.000 1.046 277 K CA 0.792 57.001 56.287 -0.131 0.000 0.999 277 K CB 0.918 33.375 32.500 -0.071 0.000 0.941 277 K HN 0.768 nan 8.250 nan 0.000 0.474 278 K N 4.049 124.414 120.400 -0.057 0.000 2.063 278 K HA -0.223 4.078 4.320 -0.031 0.000 0.208 278 K C 1.401 178.080 176.600 0.132 0.000 1.048 278 K CA 2.241 58.584 56.287 0.093 0.000 0.928 278 K CB -1.128 31.518 32.500 0.243 0.000 0.713 278 K HN 0.932 nan 8.250 nan 0.000 0.442 279 E N 0.185 120.423 120.200 0.063 0.000 2.492 279 E HA -0.104 4.228 4.350 -0.031 0.000 0.204 279 E C 1.367 177.978 176.600 0.019 0.000 1.073 279 E CA 0.982 57.402 56.400 0.034 0.000 0.887 279 E CB -0.335 29.375 29.700 0.016 0.000 0.813 279 E HN 0.578 nan 8.360 nan 0.000 0.562 280 L N 0.666 121.903 121.223 0.023 0.000 2.781 280 L HA 0.143 4.464 4.340 -0.031 0.000 0.245 280 L C 0.540 177.416 176.870 0.010 0.000 1.118 280 L CA -0.128 54.715 54.840 0.005 0.000 0.918 280 L CB 1.311 43.369 42.059 -0.002 0.000 1.246 280 L HN 0.144 nan 8.230 nan 0.000 0.526 281 V N -2.449 117.497 119.914 0.055 0.000 2.294 281 V HA 0.424 4.525 4.120 -0.031 0.000 0.258 281 V C -0.305 175.830 176.094 0.067 0.000 1.080 281 V CA -0.604 61.741 62.300 0.076 0.000 1.128 281 V CB -0.123 31.784 31.823 0.140 0.000 1.323 281 V HN 0.156 nan 8.190 nan 0.000 0.498 282 N N 2.481 121.187 118.700 0.011 0.000 2.405 282 N HA 0.669 5.391 4.740 -0.031 0.000 0.299 282 N C 0.010 175.510 175.510 -0.017 0.000 1.075 282 N CA 1.007 54.042 53.050 -0.024 0.000 0.884 282 N CB 1.993 40.457 38.487 -0.038 0.000 1.194 282 N HN 0.994 nan 8.380 nan 0.000 0.491 283 D N -1.680 118.706 120.400 -0.024 0.000 10.673 283 D HA 0.011 4.632 4.640 -0.031 0.000 0.311 283 D C 0.533 176.842 176.300 0.015 0.000 3.130 283 D CA 0.162 54.156 54.000 -0.009 0.000 2.816 283 D CB -1.591 39.205 40.800 -0.006 0.000 1.212 283 D HN 0.526 nan 8.370 nan 0.000 0.940 284 D N -0.545 119.865 120.400 0.016 0.000 2.280 284 D HA -0.084 4.537 4.640 -0.031 0.000 0.206 284 D C 1.406 177.744 176.300 0.063 0.000 0.988 284 D CA 1.920 55.941 54.000 0.034 0.000 0.886 284 D CB -0.087 40.728 40.800 0.024 0.000 0.914 284 D HN 0.764 nan 8.370 nan 0.000 0.473 285 E N -0.610 119.632 120.200 0.070 0.000 2.437 285 E HA 0.026 4.357 4.350 -0.031 0.000 0.189 285 E C 0.111 176.816 176.600 0.175 0.000 1.054 285 E CA 0.165 56.635 56.400 0.117 0.000 0.874 285 E CB 0.195 29.954 29.700 0.098 0.000 1.011 285 E HN 0.564 nan 8.360 nan 0.000 0.474 286 D N -1.231 119.256 120.400 0.146 0.000 2.473 286 D HA 0.120 4.741 4.640 -0.031 0.000 0.230 286 D C 1.588 178.026 176.300 0.230 0.000 1.097 286 D CA 0.025 54.131 54.000 0.177 0.000 0.861 286 D CB 0.461 41.307 40.800 0.077 0.000 1.114 286 D HN 0.169 nan 8.370 nan 0.000 0.500 287 I N 0.827 121.505 120.570 0.181 0.000 2.761 287 I HA -0.084 4.067 4.170 -0.031 0.000 0.261 287 I C 1.002 177.220 176.117 0.168 0.000 1.198 287 I CA 0.849 62.258 61.300 0.182 0.000 1.482 287 I CB -0.097 37.987 38.000 0.140 0.000 1.100 287 I HN -0.113 nan 8.210 nan 0.000 0.445 288 D N 0.410 120.906 120.400 0.161 0.000 2.234 288 D HA -0.156 4.465 4.640 -0.031 0.000 0.205 288 D C 1.890 178.263 176.300 0.120 0.000 0.962 288 D CA 0.734 54.795 54.000 0.103 0.000 0.855 288 D CB -0.289 40.560 40.800 0.082 0.000 0.951 288 D HN 0.468 nan 8.370 nan 0.000 0.500 289 W N 1.677 123.008 121.300 0.051 0.000 2.402 289 W HA -0.122 4.519 4.660 -0.032 0.000 0.286 289 W C 1.645 178.219 176.519 0.091 0.000 1.221 289 W CA 0.747 58.126 57.345 0.058 0.000 1.257 289 W CB 0.237 29.731 29.460 0.056 0.000 1.120 289 W HN -0.169 nan 8.180 nan 0.000 0.551 290 V N 0.083 120.193 119.914 0.327 0.000 2.331 290 V HA -0.241 3.860 4.120 -0.031 0.000 0.242 290 V C 2.170 178.428 176.094 0.274 0.000 1.034 290 V CA 1.640 64.138 62.300 0.329 0.000 1.027 290 V CB -0.966 31.053 31.823 0.327 0.000 0.667 290 V HN 0.006 nan 8.190 nan 0.000 0.457 291 Q N -0.120 119.778 119.800 0.164 0.000 2.181 291 Q HA -0.194 4.127 4.340 -0.031 0.000 0.205 291 Q C 2.262 178.226 176.000 -0.059 0.000 0.980 291 Q CA 2.121 57.936 55.803 0.021 0.000 0.862 291 Q CB -0.271 28.413 28.738 -0.089 0.000 0.905 291 Q HN 0.638 nan 8.270 nan 0.000 0.429 292 T N 0.147 114.691 114.554 -0.017 0.000 2.851 292 T HA -0.143 4.189 4.350 -0.031 0.000 0.262 292 T C 1.597 176.325 174.700 0.047 0.000 1.043 292 T CA 1.248 63.333 62.100 -0.025 0.000 1.140 292 T CB -0.101 68.694 68.868 -0.121 0.000 0.872 292 T HN 0.364 nan 8.240 nan 0.000 0.446 293 E N 1.220 121.471 120.200 0.084 0.000 2.110 293 E HA -0.161 4.170 4.350 -0.031 0.000 0.193 293 E C 2.205 179.002 176.600 0.327 0.000 0.988 293 E CA 1.159 57.643 56.400 0.141 0.000 0.804 293 E CB -0.007 29.768 29.700 0.124 0.000 0.745 293 E HN 0.349 nan 8.360 nan 0.000 0.458 294 K N -0.538 120.091 120.400 0.382 0.000 2.001 294 K HA -0.173 4.128 4.320 -0.031 0.000 0.208 294 K C 2.112 178.902 176.600 0.316 0.000 1.048 294 K CA 1.596 58.134 56.287 0.418 0.000 0.932 294 K CB -0.234 32.452 32.500 0.310 0.000 0.715 294 K HN 0.370 nan 8.250 nan 0.000 0.437 295 H N -0.541 118.579 119.070 0.082 0.000 2.457 295 H HA -0.107 4.430 4.556 -0.032 0.000 0.297 295 H C 1.994 177.323 175.328 0.002 0.000 1.092 295 H CA 1.089 57.143 56.048 0.010 0.000 1.309 295 H CB 0.386 30.140 29.762 -0.012 0.000 1.382 295 H HN 0.039 nan 8.280 nan 0.000 0.535 296 V N 0.082 120.059 119.914 0.105 0.000 2.302 296 V HA -0.204 3.898 4.120 -0.031 0.000 0.243 296 V C 1.915 178.029 176.094 0.033 0.000 1.036 296 V CA 1.362 63.600 62.300 -0.103 0.000 1.020 296 V CB -0.721 30.861 31.823 -0.401 0.000 0.657 296 V HN 0.350 nan 8.190 nan 0.000 0.453 297 F N 0.619 120.713 119.950 0.240 0.000 2.287 297 F HA -0.200 4.310 4.527 -0.028 0.000 0.301 297 F C 1.974 177.904 175.800 0.217 0.000 1.069 297 F CA 1.193 59.391 58.000 0.329 0.000 1.372 297 F CB -0.052 39.155 39.000 0.345 0.000 1.056 297 F HN 0.273 nan 8.300 nan 0.000 0.523 298 E N -0.219 120.165 120.200 0.307 0.000 2.296 298 E HA -0.040 4.291 4.350 -0.031 0.000 0.196 298 E C 0.977 177.665 176.600 0.146 0.000 1.143 298 E CA -0.070 56.440 56.400 0.183 0.000 1.145 298 E CB 0.131 29.827 29.700 -0.006 0.000 1.215 298 E HN 0.405 nan 8.360 nan 0.000 0.447 299 Q N -1.837 118.076 119.800 0.189 0.000 2.038 299 Q HA 0.141 4.462 4.340 -0.031 0.000 0.202 299 Q C 1.490 177.654 176.000 0.274 0.000 0.690 299 Q CA 0.564 56.481 55.803 0.190 0.000 0.834 299 Q CB -0.033 28.756 28.738 0.085 0.000 1.250 299 Q HN 0.250 nan 8.270 nan 0.000 0.430 300 A N 1.276 124.236 122.820 0.233 0.000 2.172 300 A HA -0.080 4.221 4.320 -0.031 0.000 0.216 300 A C 2.017 179.711 177.584 0.183 0.000 1.154 300 A CA 1.687 53.852 52.037 0.213 0.000 0.701 300 A CB -0.314 18.880 19.000 0.322 0.000 0.789 300 A HN 0.377 nan 8.150 nan 0.000 0.465 301 S N 0.956 116.779 115.700 0.204 0.000 2.402 301 S HA -0.148 4.303 4.470 -0.031 0.000 0.229 301 S C 1.477 176.111 174.600 0.057 0.000 1.021 301 S CA 1.143 59.432 58.200 0.149 0.000 0.974 301 S CB -0.578 62.722 63.200 0.167 0.000 0.800 301 S HN 0.717 nan 8.310 nan 0.000 0.484 302 N N 0.796 119.525 118.700 0.048 0.000 2.463 302 N HA 0.005 4.727 4.740 -0.031 0.000 0.181 302 N C 0.063 175.412 175.510 -0.270 0.000 1.078 302 N CA 0.475 53.503 53.050 -0.036 0.000 0.902 302 N CB 0.002 38.558 38.487 0.114 0.000 0.970 302 N HN 0.575 nan 8.380 nan 0.000 0.451 303 H N 0.377 119.166 119.070 -0.468 0.000 2.469 303 H HA 0.220 4.757 4.556 -0.032 0.000 0.342 303 H C -1.685 173.398 175.328 -0.408 0.000 1.115 303 H CA -1.753 53.913 56.048 -0.637 0.000 1.204 303 H CB 2.377 31.532 29.762 -1.013 0.000 1.492 303 H HN -0.201 nan 8.280 nan 0.000 0.499 304 P HA -0.132 nan 4.420 nan 0.000 0.218 304 P C -0.148 176.832 177.300 -0.533 0.000 1.148 304 P CA 1.203 63.898 63.100 -0.675 0.000 0.822 304 P CB 0.226 31.253 31.700 -1.122 0.000 0.784 305 F N -1.854 118.239 119.950 0.238 0.000 2.647 305 F HA 0.304 4.813 4.527 -0.029 0.000 0.300 305 F C 0.600 176.432 175.800 0.054 0.000 1.106 305 F CA -0.316 57.758 58.000 0.122 0.000 1.313 305 F CB -0.322 38.731 39.000 0.088 0.000 1.007 305 F HN -0.230 nan 8.300 nan 0.000 0.536 306 L N 0.952 122.269 121.223 0.158 0.000 2.385 306 L HA 0.489 4.810 4.340 -0.031 0.000 0.273 306 L C -0.295 176.689 176.870 0.190 0.000 0.990 306 L CA -1.479 53.442 54.840 0.135 0.000 0.821 306 L CB 2.231 44.321 42.059 0.052 0.000 1.279 306 L HN -0.169 nan 8.230 nan 0.000 0.412 307 V N 0.349 120.415 119.914 0.252 0.000 2.540 307 V HA 0.379 4.480 4.120 -0.031 0.000 0.297 307 V C 0.821 177.156 176.094 0.401 0.000 1.024 307 V CA -0.261 62.211 62.300 0.286 0.000 1.105 307 V CB 0.127 32.117 31.823 0.279 0.000 0.938 307 V HN 0.811 nan 8.190 nan 0.000 0.482 308 G N 3.919 112.893 108.800 0.290 0.000 2.537 308 G HA2 0.515 4.456 3.960 -0.031 0.000 0.273 308 G HA3 0.515 4.456 3.960 -0.031 0.000 0.273 308 G C -0.774 174.268 174.900 0.237 0.000 1.189 308 G CA -0.960 44.309 45.100 0.282 0.000 0.881 308 G HN 0.948 nan 8.290 nan 0.000 0.535 309 L N 1.187 122.530 121.223 0.201 0.000 2.316 309 L HA 0.289 4.610 4.340 -0.031 0.000 0.280 309 L C 1.176 178.101 176.870 0.093 0.000 1.006 309 L CA -0.942 53.935 54.840 0.061 0.000 0.836 309 L CB 1.451 43.571 42.059 0.101 0.000 1.221 309 L HN 0.862 nan 8.230 nan 0.000 0.418 310 H N 3.346 122.399 119.070 -0.028 0.000 2.307 310 H HA 0.034 4.568 4.556 -0.036 0.000 0.303 310 H C 0.082 175.329 175.328 -0.134 0.000 1.073 310 H CA 1.283 57.259 56.048 -0.119 0.000 1.338 310 H CB 0.720 30.220 29.762 -0.436 0.000 1.389 310 H HN 0.659 nan 8.280 nan 0.000 0.503 311 S N -1.637 114.118 115.700 0.092 0.000 2.615 311 S HA 0.443 4.894 4.470 -0.031 0.000 0.268 311 S C -1.433 173.140 174.600 -0.045 0.000 1.146 311 S CA -0.864 57.354 58.200 0.030 0.000 0.818 311 S CB 1.702 64.993 63.200 0.152 0.000 1.111 311 S HN 0.260 nan 8.310 nan 0.000 0.465 312 C N 2.307 121.518 119.300 -0.149 0.000 2.432 312 C HA 0.865 5.306 4.460 -0.031 0.000 0.334 312 C C -0.835 173.904 174.990 -0.418 0.000 1.155 312 C CA -0.694 58.006 59.018 -0.530 0.000 1.335 312 C CB -0.613 26.545 27.740 -0.970 0.000 1.964 312 C HN 0.834 nan 8.230 nan 0.000 0.444 313 F N 2.427 122.240 119.950 -0.228 0.000 2.629 313 F HA 0.853 5.362 4.527 -0.030 0.000 0.316 313 F C -0.514 175.552 175.800 0.444 0.000 1.081 313 F CA -0.802 57.213 58.000 0.024 0.000 0.954 313 F CB 1.078 40.010 39.000 -0.114 0.000 1.337 313 F HN 0.611 nan 8.300 nan 0.000 0.474 314 Q N 0.459 120.618 119.800 0.597 0.000 3.017 314 Q HA 0.891 5.212 4.340 -0.031 0.000 0.299 314 Q C -1.343 174.921 176.000 0.439 0.000 1.046 314 Q CA -0.674 55.396 55.803 0.445 0.000 0.821 314 Q CB 2.354 31.142 28.738 0.084 0.000 1.481 314 Q HN 1.011 nan 8.270 nan 0.000 0.494 315 T N -4.461 110.293 114.554 0.334 0.000 2.711 315 T HA 0.272 4.603 4.350 -0.031 0.000 0.302 315 T C 0.341 175.146 174.700 0.175 0.000 1.373 315 T CA -0.602 61.654 62.100 0.260 0.000 1.000 315 T CB 1.312 70.386 68.868 0.343 0.000 1.483 315 T HN 0.659 nan 8.240 nan 0.000 0.499 316 E N 0.369 120.658 120.200 0.149 0.000 2.051 316 E HA -0.138 4.193 4.350 -0.031 0.000 0.192 316 E C 2.225 178.905 176.600 0.133 0.000 0.991 316 E CA 1.829 58.311 56.400 0.136 0.000 0.799 316 E CB -0.147 29.614 29.700 0.102 0.000 0.748 316 E HN 0.722 nan 8.360 nan 0.000 0.449 317 S N 0.214 115.980 115.700 0.111 0.000 2.428 317 S HA -0.074 4.377 4.470 -0.031 0.000 0.230 317 S C 1.137 175.746 174.600 0.015 0.000 1.014 317 S CA 0.270 58.514 58.200 0.073 0.000 0.957 317 S CB -0.058 63.180 63.200 0.063 0.000 0.784 317 S HN 0.155 nan 8.310 nan 0.000 0.499 318 R N -0.541 119.952 120.500 -0.013 0.000 3.006 318 R HA 0.730 5.051 4.340 -0.031 0.000 0.261 318 R C -1.670 174.397 176.300 -0.389 0.000 1.113 318 R CA -1.134 54.817 56.100 -0.248 0.000 0.973 318 R CB 0.608 30.638 30.300 -0.451 0.000 1.341 318 R HN 0.182 nan 8.270 nan 0.000 0.437 319 L N 0.367 121.168 121.223 -0.704 0.000 2.388 319 L HA 0.660 4.981 4.340 -0.031 0.000 0.264 319 L C -1.177 175.228 176.870 -0.774 0.000 0.998 319 L CA -0.853 53.572 54.840 -0.691 0.000 0.817 319 L CB 2.011 43.487 42.059 -0.972 0.000 1.338 319 L HN 0.487 nan 8.230 nan 0.000 0.414 320 F N 0.429 120.104 119.950 -0.458 0.000 2.603 320 F HA 0.624 5.135 4.527 -0.027 0.000 0.317 320 F C -0.887 174.467 175.800 -0.742 0.000 1.066 320 F CA -0.691 56.942 58.000 -0.612 0.000 0.941 320 F CB 2.178 40.410 39.000 -1.280 0.000 1.291 320 F HN 0.084 nan 8.300 nan 0.000 0.472 321 F N 1.340 121.217 119.950 -0.121 0.000 2.716 321 F HA 0.419 4.929 4.527 -0.030 0.000 0.354 321 F C -0.647 175.041 175.800 -0.186 0.000 1.168 321 F CA -0.992 56.909 58.000 -0.165 0.000 1.045 321 F CB 1.499 40.397 39.000 -0.169 0.000 1.311 321 F HN 0.009 nan 8.300 nan 0.000 0.477 322 V N 5.507 125.387 119.914 -0.057 0.000 2.415 322 V HA 0.223 4.325 4.120 -0.031 0.000 0.267 322 V C 0.310 176.409 176.094 0.007 0.000 1.042 322 V CA -0.042 62.230 62.300 -0.048 0.000 1.000 322 V CB -0.010 31.768 31.823 -0.076 0.000 1.015 322 V HN 0.407 nan 8.190 nan 0.000 0.478 323 I N 3.089 123.702 120.570 0.071 0.000 2.910 323 I HA 0.426 4.577 4.170 -0.031 0.000 0.310 323 I C 0.472 176.766 176.117 0.295 0.000 1.043 323 I CA -1.046 60.284 61.300 0.050 0.000 1.053 323 I CB 1.702 39.657 38.000 -0.075 0.000 1.242 323 I HN 0.614 nan 8.210 nan 0.000 0.452 324 E N 1.890 122.257 120.200 0.279 0.000 2.413 324 E HA -0.044 4.287 4.350 -0.031 0.000 0.263 324 E C -1.565 175.198 176.600 0.271 0.000 1.015 324 E CA 0.061 56.651 56.400 0.317 0.000 0.916 324 E CB 0.650 30.488 29.700 0.231 0.000 0.947 324 E HN 0.410 nan 8.360 nan 0.000 0.440 325 Y N 3.651 124.009 120.300 0.096 0.000 2.361 325 Y HA 0.443 4.974 4.550 -0.032 0.000 0.332 325 Y C -1.103 174.826 175.900 0.049 0.000 1.101 325 Y CA -0.574 57.562 58.100 0.059 0.000 1.137 325 Y CB 1.052 39.517 38.460 0.009 0.000 1.207 325 Y HN 0.204 nan 8.280 nan 0.000 0.463 326 V N 4.740 124.105 119.914 -0.916 0.000 2.823 326 V HA 0.338 4.440 4.120 -0.031 0.000 0.312 326 V C -0.938 174.587 176.094 -0.949 0.000 1.072 326 V CA -0.762 61.131 62.300 -0.678 0.000 0.937 326 V CB 1.992 33.661 31.823 -0.257 0.000 1.013 326 V HN 0.867 nan 8.190 nan 0.000 0.430 327 N N 0.599 119.011 118.700 -0.481 0.000 2.471 327 N HA 0.242 4.963 4.740 -0.031 0.000 0.270 327 N C 0.692 176.166 175.510 -0.060 0.000 1.490 327 N CA 0.290 53.200 53.050 -0.232 0.000 0.850 327 N CB 0.959 39.414 38.487 -0.052 0.000 1.411 327 N HN 0.660 nan 8.380 nan 0.000 0.488 328 G N -0.627 108.146 108.800 -0.044 0.000 2.762 328 G HA2 0.537 4.478 3.960 -0.031 0.000 0.209 328 G HA3 0.537 4.478 3.960 -0.031 0.000 0.209 328 G C 0.740 175.695 174.900 0.092 0.000 1.134 328 G CA 0.131 45.252 45.100 0.035 0.000 0.781 328 G HN 0.728 nan 8.290 nan 0.000 0.528 329 G N 0.433 109.259 108.800 0.044 0.000 2.592 329 G HA2 0.226 4.167 3.960 -0.031 0.000 0.684 329 G HA3 0.226 4.167 3.960 -0.031 0.000 0.684 329 G C -1.190 173.763 174.900 0.089 0.000 1.291 329 G CA -0.177 44.966 45.100 0.071 0.000 0.891 329 G HN 0.719 nan 8.290 nan 0.000 0.544 330 D N -0.336 120.135 120.400 0.118 0.000 2.168 330 D HA 0.488 5.109 4.640 -0.031 0.000 0.246 330 D C 1.791 178.180 176.300 0.149 0.000 1.050 330 D CA -1.030 53.032 54.000 0.103 0.000 0.857 330 D CB 1.256 42.109 40.800 0.088 0.000 1.169 330 D HN 0.476 nan 8.370 nan 0.000 0.453 331 L N 0.673 121.939 121.223 0.071 0.000 2.270 331 L HA -0.256 4.066 4.340 -0.031 0.000 0.217 331 L C 2.223 179.170 176.870 0.127 0.000 1.107 331 L CA 1.081 55.960 54.840 0.065 0.000 0.772 331 L CB -0.471 41.569 42.059 -0.032 0.000 0.902 331 L HN 0.518 nan 8.230 nan 0.000 0.439 332 M N -0.167 119.515 119.600 0.138 0.000 2.080 332 M HA -0.278 4.183 4.480 -0.031 0.000 0.260 332 M C 2.013 178.411 176.300 0.163 0.000 1.068 332 M CA 1.974 57.359 55.300 0.141 0.000 1.109 332 M CB -0.626 32.060 32.600 0.143 0.000 1.342 332 M HN 0.180 nan 8.290 nan 0.000 0.405 333 F N -0.242 119.746 119.950 0.062 0.000 2.098 333 F HA -0.127 4.381 4.527 -0.031 0.000 0.294 333 F C 2.416 178.245 175.800 0.049 0.000 1.107 333 F CA 2.372 60.405 58.000 0.055 0.000 1.234 333 F CB -1.203 37.838 39.000 0.070 0.000 1.002 333 F HN 0.463 nan 8.300 nan 0.000 0.472 334 H N -0.392 118.638 119.070 -0.066 0.000 2.431 334 H HA -0.250 4.287 4.556 -0.031 0.000 0.297 334 H C 2.050 177.221 175.328 -0.263 0.000 1.115 334 H CA 2.573 58.487 56.048 -0.222 0.000 1.277 334 H CB -0.212 29.495 29.762 -0.092 0.000 1.372 334 H HN 0.337 nan 8.280 nan 0.000 0.516 335 M N 0.213 119.728 119.600 -0.142 0.000 2.098 335 M HA -0.107 4.354 4.480 -0.031 0.000 0.262 335 M C 2.176 178.348 176.300 -0.214 0.000 1.072 335 M CA 1.664 56.867 55.300 -0.161 0.000 1.133 335 M CB -0.166 32.416 32.600 -0.030 0.000 1.344 335 M HN 0.361 nan 8.290 nan 0.000 0.414 336 Q N -0.657 119.038 119.800 -0.176 0.000 2.248 336 Q HA -0.189 4.132 4.340 -0.031 0.000 0.208 336 Q C 1.869 177.716 176.000 -0.256 0.000 0.984 336 Q CA 1.739 57.443 55.803 -0.165 0.000 0.875 336 Q CB -0.545 28.138 28.738 -0.092 0.000 0.910 336 Q HN 0.661 nan 8.270 nan 0.000 0.433 337 R N 0.703 120.951 120.500 -0.420 0.000 2.317 337 R HA 0.102 4.424 4.340 -0.031 0.000 0.208 337 R C 1.135 177.212 176.300 -0.372 0.000 0.914 337 R CA 0.604 56.444 56.100 -0.433 0.000 1.060 337 R CB -0.047 29.868 30.300 -0.641 0.000 1.015 337 R HN 0.343 nan 8.270 nan 0.000 0.498 338 Q N -3.352 116.235 119.800 -0.356 0.000 1.982 338 Q HA 0.206 4.527 4.340 -0.031 0.000 0.208 338 Q C 1.165 177.033 176.000 -0.221 0.000 0.751 338 Q CA 0.589 56.202 55.803 -0.315 0.000 0.914 338 Q CB 1.101 29.563 28.738 -0.460 0.000 1.207 338 Q HN 0.611 nan 8.270 nan 0.000 0.433 339 R N 1.230 121.619 120.500 -0.184 0.000 3.229 339 R HA -0.253 4.068 4.340 -0.031 0.000 0.177 339 R C -0.143 176.085 176.300 -0.120 0.000 0.809 339 R CA 2.008 58.030 56.100 -0.130 0.000 1.390 339 R CB -2.160 28.072 30.300 -0.113 0.000 0.731 339 R HN 0.178 nan 8.270 nan 0.000 0.645 340 K N 0.611 120.939 120.400 -0.120 0.000 2.166 340 K HA 0.842 5.143 4.320 -0.031 0.000 0.245 340 K C -0.312 176.228 176.600 -0.101 0.000 0.967 340 K CA -0.538 55.686 56.287 -0.105 0.000 0.863 340 K CB 1.832 34.269 32.500 -0.105 0.000 1.107 340 K HN 0.463 nan 8.250 nan 0.000 0.436 341 L N 2.391 123.581 121.223 -0.055 0.000 2.334 341 L HA 0.418 4.739 4.340 -0.031 0.000 0.276 341 L C -2.308 174.548 176.870 -0.022 0.000 1.014 341 L CA -2.401 52.422 54.840 -0.029 0.000 0.815 341 L CB 1.628 43.752 42.059 0.108 0.000 1.268 341 L HN 0.302 nan 8.230 nan 0.000 0.428 342 P HA 0.053 nan 4.420 nan 0.000 0.268 342 P C 0.255 177.626 177.300 0.120 0.000 1.204 342 P CA -0.110 62.980 63.100 -0.017 0.000 0.768 342 P CB 0.607 32.254 31.700 -0.089 0.000 0.842 343 E N 1.716 121.987 120.200 0.119 0.000 2.169 343 E HA -0.332 3.999 4.350 -0.031 0.000 0.202 343 E C 1.580 178.285 176.600 0.176 0.000 1.016 343 E CA 1.655 58.166 56.400 0.186 0.000 0.817 343 E CB 0.041 29.846 29.700 0.176 0.000 0.736 343 E HN 0.582 nan 8.360 nan 0.000 0.462 344 E N 0.687 120.973 120.200 0.142 0.000 2.017 344 E HA -0.222 4.109 4.350 -0.031 0.000 0.193 344 E C 1.733 178.396 176.600 0.105 0.000 0.997 344 E CA 1.895 58.343 56.400 0.081 0.000 0.804 344 E CB -0.464 29.279 29.700 0.071 0.000 0.757 344 E HN 0.359 nan 8.360 nan 0.000 0.448 345 H N 0.553 119.630 119.070 0.011 0.000 2.265 345 H HA -0.007 4.530 4.556 -0.031 0.000 0.295 345 H C 2.022 177.377 175.328 0.045 0.000 1.084 345 H CA 2.018 58.054 56.048 -0.020 0.000 1.261 345 H CB -1.066 28.738 29.762 0.071 0.000 1.360 345 H HN 0.368 nan 8.280 nan 0.000 0.487 346 A N 0.927 123.955 122.820 0.346 0.000 1.940 346 A HA -0.341 3.960 4.320 -0.031 0.000 0.221 346 A C 2.368 180.181 177.584 0.382 0.000 1.190 346 A CA 2.313 54.587 52.037 0.396 0.000 0.647 346 A CB -0.766 18.444 19.000 0.350 0.000 0.821 346 A HN 0.432 nan 8.150 nan 0.000 0.457 347 R N -1.869 118.802 120.500 0.285 0.000 2.073 347 R HA -0.165 4.157 4.340 -0.031 0.000 0.234 347 R C 2.019 178.399 176.300 0.134 0.000 1.134 347 R CA 1.855 58.077 56.100 0.203 0.000 0.952 347 R CB -0.478 29.708 30.300 -0.190 0.000 0.850 347 R HN 0.553 nan 8.270 nan 0.000 0.433 348 F N 0.429 120.294 119.950 -0.141 0.000 2.161 348 F HA -0.262 4.246 4.527 -0.032 0.000 0.300 348 F C 1.336 177.017 175.800 -0.199 0.000 1.089 348 F CA 1.470 59.307 58.000 -0.271 0.000 1.282 348 F CB -0.292 38.434 39.000 -0.456 0.000 1.010 348 F HN 0.042 nan 8.300 nan 0.000 0.485 349 Y N 0.567 120.842 120.300 -0.042 0.000 2.153 349 Y HA -0.124 4.407 4.550 -0.032 0.000 0.289 349 Y C 3.102 178.931 175.900 -0.118 0.000 1.127 349 Y CA 1.188 59.203 58.100 -0.143 0.000 1.131 349 Y CB -1.529 36.984 38.460 0.087 0.000 0.995 349 Y HN 0.176 nan 8.280 nan 0.000 0.505 350 S N 0.160 116.011 115.700 0.253 0.000 2.402 350 S HA -0.276 4.175 4.470 -0.031 0.000 0.233 350 S C 2.207 176.924 174.600 0.195 0.000 1.030 350 S CA 1.099 59.476 58.200 0.295 0.000 1.003 350 S CB -0.976 62.546 63.200 0.537 0.000 0.813 350 S HN 0.379 nan 8.310 nan 0.000 0.477 351 A N 2.323 125.144 122.820 0.001 0.000 1.841 351 A HA -0.083 4.218 4.320 -0.031 0.000 0.214 351 A C 2.232 179.721 177.584 -0.158 0.000 1.195 351 A CA 1.416 53.344 52.037 -0.182 0.000 0.611 351 A CB -0.803 17.850 19.000 -0.579 0.000 0.835 351 A HN 0.636 nan 8.150 nan 0.000 0.443 352 E N -0.248 119.661 120.200 -0.485 0.000 2.160 352 E HA -0.181 4.151 4.350 -0.031 0.000 0.195 352 E C 1.896 178.206 176.600 -0.485 0.000 0.991 352 E CA 1.281 57.186 56.400 -0.824 0.000 0.810 352 E CB -0.363 28.554 29.700 -1.305 0.000 0.742 352 E HN 0.740 nan 8.360 nan 0.000 0.466 353 I N 1.130 121.572 120.570 -0.212 0.000 2.233 353 I HA -0.218 3.933 4.170 -0.031 0.000 0.243 353 I C 2.466 178.564 176.117 -0.031 0.000 1.093 353 I CA 0.809 62.045 61.300 -0.107 0.000 1.380 353 I CB -0.356 37.621 38.000 -0.038 0.000 1.067 353 I HN 0.005 nan 8.210 nan 0.000 0.413 354 S N 1.772 117.567 115.700 0.158 0.000 2.359 354 S HA -0.207 4.244 4.470 -0.031 0.000 0.223 354 S C 2.050 176.781 174.600 0.218 0.000 1.039 354 S CA 1.351 59.783 58.200 0.386 0.000 1.042 354 S CB -0.875 62.758 63.200 0.721 0.000 0.915 354 S HN 0.335 nan 8.310 nan 0.000 0.439 355 L N 1.361 122.768 121.223 0.305 0.000 2.013 355 L HA -0.237 4.084 4.340 -0.031 0.000 0.212 355 L C 2.996 179.896 176.870 0.049 0.000 1.073 355 L CA 1.468 56.486 54.840 0.296 0.000 0.753 355 L CB -0.890 41.482 42.059 0.523 0.000 0.890 355 L HN 0.425 nan 8.230 nan 0.000 0.432 356 A N 0.077 122.883 122.820 -0.023 0.000 1.845 356 A HA -0.199 4.102 4.320 -0.031 0.000 0.215 356 A C 2.206 179.529 177.584 -0.436 0.000 1.195 356 A CA 1.616 53.439 52.037 -0.357 0.000 0.616 356 A CB -0.881 18.004 19.000 -0.190 0.000 0.832 356 A HN 0.362 nan 8.150 nan 0.000 0.443 357 L N -0.309 120.650 121.223 -0.439 0.000 2.043 357 L HA -0.264 4.057 4.340 -0.031 0.000 0.212 357 L C 2.559 178.861 176.870 -0.948 0.000 1.075 357 L CA 1.735 56.137 54.840 -0.730 0.000 0.752 357 L CB -0.712 40.816 42.059 -0.885 0.000 0.891 357 L HN 0.553 nan 8.230 nan 0.000 0.432 358 N N -0.229 118.106 118.700 -0.609 0.000 2.069 358 N HA -0.293 4.428 4.740 -0.031 0.000 0.191 358 N C 1.887 177.130 175.510 -0.445 0.000 1.031 358 N CA 1.603 54.274 53.050 -0.631 0.000 0.852 358 N CB -0.360 37.430 38.487 -1.163 0.000 1.018 358 N HN 0.344 nan 8.380 nan 0.000 0.423 359 Y N 0.899 120.942 120.300 -0.428 0.000 2.128 359 Y HA -0.152 4.379 4.550 -0.032 0.000 0.284 359 Y C 2.128 177.861 175.900 -0.278 0.000 1.154 359 Y CA 1.606 59.549 58.100 -0.262 0.000 1.149 359 Y CB -0.578 37.737 38.460 -0.241 0.000 0.976 359 Y HN 0.123 nan 8.280 nan 0.000 0.505 360 L N -0.731 120.301 121.223 -0.318 0.000 1.956 360 L HA -0.365 3.956 4.340 -0.031 0.000 0.216 360 L C 2.647 179.385 176.870 -0.219 0.000 1.073 360 L CA 1.877 56.533 54.840 -0.306 0.000 0.762 360 L CB -0.913 40.972 42.059 -0.290 0.000 0.889 360 L HN 0.354 nan 8.230 nan 0.000 0.433 361 H N -0.228 118.613 119.070 -0.381 0.000 2.289 361 H HA -0.227 4.310 4.556 -0.031 0.000 0.296 361 H C 2.175 177.155 175.328 -0.579 0.000 1.091 361 H CA 1.671 57.270 56.048 -0.748 0.000 1.274 361 H CB -0.563 28.484 29.762 -1.191 0.000 1.364 361 H HN 0.375 nan 8.280 nan 0.000 0.490 362 E N 0.152 120.159 120.200 -0.320 0.000 2.171 362 E HA -0.183 4.148 4.350 -0.031 0.000 0.197 362 E C 1.737 178.215 176.600 -0.204 0.000 0.997 362 E CA 0.967 57.225 56.400 -0.237 0.000 0.810 362 E CB 0.049 29.617 29.700 -0.220 0.000 0.738 362 E HN 0.161 nan 8.360 nan 0.000 0.467 363 R N -0.989 119.340 120.500 -0.284 0.000 2.320 363 R HA 0.133 4.454 4.340 -0.031 0.000 0.211 363 R C 0.628 176.878 176.300 -0.084 0.000 0.931 363 R CA 0.659 56.612 56.100 -0.245 0.000 1.071 363 R CB 0.520 30.567 30.300 -0.421 0.000 1.025 363 R HN 0.215 nan 8.270 nan 0.000 0.495 364 G N 0.521 109.352 108.800 0.052 0.000 2.182 364 G HA2 -0.258 3.683 3.960 -0.031 0.000 0.248 364 G HA3 -0.258 3.683 3.960 -0.031 0.000 0.248 364 G C -0.063 174.933 174.900 0.160 0.000 1.042 364 G CA -0.084 45.121 45.100 0.175 0.000 0.775 364 G HN 0.273 nan 8.290 nan 0.000 0.501 365 I N 0.147 120.845 120.570 0.214 0.000 2.509 365 I HA 0.544 4.695 4.170 -0.031 0.000 0.293 365 I C 0.261 176.567 176.117 0.315 0.000 1.020 365 I CA -1.239 60.148 61.300 0.146 0.000 1.088 365 I CB 1.956 39.945 38.000 -0.018 0.000 1.267 365 I HN -0.024 nan 8.210 nan 0.000 0.430 366 I N 5.911 126.588 120.570 0.178 0.000 2.405 366 I HA 0.118 4.269 4.170 -0.031 0.000 0.280 366 I C 0.435 176.639 176.117 0.145 0.000 1.027 366 I CA -0.574 60.844 61.300 0.198 0.000 1.161 366 I CB 1.040 39.079 38.000 0.066 0.000 1.300 366 I HN 0.631 nan 8.210 nan 0.000 0.463 367 Y N 7.088 127.396 120.300 0.012 0.000 2.069 367 Y HA -0.317 4.214 4.550 -0.031 0.000 0.278 367 Y C 2.042 177.905 175.900 -0.062 0.000 1.175 367 Y CA 1.819 59.881 58.100 -0.064 0.000 1.134 367 Y CB -0.081 38.326 38.460 -0.088 0.000 0.965 367 Y HN 0.590 nan 8.280 nan 0.000 0.498 368 R N -1.128 119.290 120.500 -0.136 0.000 4.021 368 R HA -0.280 4.042 4.340 -0.031 0.000 0.448 368 R C -0.235 175.816 176.300 -0.414 0.000 0.916 368 R CA 1.578 57.538 56.100 -0.233 0.000 1.618 368 R CB -1.884 28.325 30.300 -0.151 0.000 2.271 368 R HN 0.429 nan 8.270 nan 0.000 0.507 369 D N 0.472 120.390 120.400 -0.804 0.000 2.749 369 D HA 0.248 4.869 4.640 -0.031 0.000 0.338 369 D C -1.200 174.531 176.300 -0.948 0.000 1.236 369 D CA -0.353 53.211 54.000 -0.727 0.000 0.845 369 D CB 0.449 40.953 40.800 -0.493 0.000 1.080 369 D HN 0.058 nan 8.370 nan 0.000 0.497 370 L N 2.236 123.043 121.223 -0.694 0.000 2.275 370 L HA 0.562 4.883 4.340 -0.031 0.000 0.288 370 L C -0.646 175.891 176.870 -0.554 0.000 1.046 370 L CA 0.048 54.693 54.840 -0.324 0.000 0.805 370 L CB 0.416 42.465 42.059 -0.016 0.000 1.193 370 L HN 0.205 nan 8.230 nan 0.000 0.426 371 K N 3.314 123.444 120.400 -0.449 0.000 2.625 371 K HA 0.272 4.573 4.320 -0.031 0.000 0.284 371 K C -0.196 176.318 176.600 -0.143 0.000 0.984 371 K CA -0.930 54.916 56.287 -0.735 0.000 0.865 371 K CB 0.711 32.704 32.500 -0.845 0.000 1.468 371 K HN 0.516 nan 8.250 nan 0.000 0.407 372 L N 0.857 122.129 121.223 0.082 0.000 2.021 372 L HA -0.266 4.055 4.340 -0.031 0.000 0.215 372 L C 1.582 178.495 176.870 0.072 0.000 1.074 372 L CA 2.332 57.243 54.840 0.118 0.000 0.760 372 L CB -0.492 41.673 42.059 0.177 0.000 0.889 372 L HN 0.855 nan 8.230 nan 0.000 0.433 373 D N -1.847 118.589 120.400 0.061 0.000 2.324 373 D HA -0.106 4.515 4.640 -0.031 0.000 0.235 373 D C 1.079 177.402 176.300 0.039 0.000 1.095 373 D CA 0.295 54.331 54.000 0.060 0.000 0.871 373 D CB -0.283 40.558 40.800 0.069 0.000 0.906 373 D HN 0.361 nan 8.370 nan 0.000 0.522 374 N N 0.086 118.802 118.700 0.026 0.000 2.322 374 N HA 0.033 4.754 4.740 -0.031 0.000 0.181 374 N C -0.106 175.444 175.510 0.067 0.000 1.088 374 N CA 0.106 53.187 53.050 0.051 0.000 0.885 374 N CB 1.490 40.016 38.487 0.066 0.000 1.013 374 N HN 0.037 nan 8.380 nan 0.000 0.472 375 V N 3.341 123.283 119.914 0.046 0.000 2.320 375 V HA 0.306 4.407 4.120 -0.031 0.000 0.265 375 V C 0.506 176.608 176.094 0.014 0.000 1.048 375 V CA -0.356 61.959 62.300 0.026 0.000 0.865 375 V CB 0.715 32.541 31.823 0.004 0.000 1.043 375 V HN 0.016 nan 8.190 nan 0.000 0.474 376 L N 4.700 125.935 121.223 0.021 0.000 2.454 376 L HA 0.557 4.878 4.340 -0.031 0.000 0.256 376 L C -0.137 176.746 176.870 0.021 0.000 1.136 376 L CA -0.644 54.206 54.840 0.017 0.000 0.804 376 L CB 1.096 43.156 42.059 0.001 0.000 1.181 376 L HN 0.378 nan 8.230 nan 0.000 0.469 377 L N 0.768 122.006 121.223 0.025 0.000 2.309 377 L HA 0.298 4.619 4.340 -0.031 0.000 0.282 377 L C 0.054 176.950 176.870 0.044 0.000 1.036 377 L CA -0.519 54.351 54.840 0.049 0.000 0.806 377 L CB 1.551 43.649 42.059 0.066 0.000 1.220 377 L HN 0.566 nan 8.230 nan 0.000 0.429 378 D N 1.031 121.486 120.400 0.092 0.000 2.382 378 D HA -0.026 4.595 4.640 -0.031 0.000 0.240 378 D C 1.198 177.513 176.300 0.025 0.000 1.146 378 D CA 0.260 54.309 54.000 0.083 0.000 0.897 378 D CB 1.509 42.420 40.800 0.185 0.000 1.197 378 D HN 0.673 nan 8.370 nan 0.000 0.432 379 S N 2.401 118.105 115.700 0.006 0.000 2.399 379 S HA -0.287 4.164 4.470 -0.031 0.000 0.235 379 S C 1.180 175.753 174.600 -0.044 0.000 1.063 379 S CA 1.717 59.910 58.200 -0.011 0.000 1.070 379 S CB -0.199 63.004 63.200 0.005 0.000 0.904 379 S HN 0.715 nan 8.310 nan 0.000 0.456 380 E N 0.856 121.023 120.200 -0.055 0.000 2.603 380 E HA 0.427 4.758 4.350 -0.031 0.000 0.211 380 E C 0.982 177.476 176.600 -0.177 0.000 0.995 380 E CA 0.492 56.817 56.400 -0.125 0.000 0.990 380 E CB 0.139 29.773 29.700 -0.110 0.000 1.036 380 E HN 0.607 nan 8.360 nan 0.000 0.475 381 G N 0.832 109.576 108.800 -0.094 0.000 3.826 381 G HA2 -0.164 3.777 3.960 -0.031 0.000 0.194 381 G HA3 -0.164 3.777 3.960 -0.031 0.000 0.194 381 G C -0.202 174.823 174.900 0.208 0.000 2.087 381 G CA -0.384 44.708 45.100 -0.013 0.000 1.230 381 G HN 0.287 nan 8.290 nan 0.000 0.393 382 H N 2.643 121.927 119.070 0.357 0.000 3.152 382 H HA 0.197 4.734 4.556 -0.032 0.000 0.319 382 H C 1.329 176.834 175.328 0.294 0.000 0.994 382 H CA 0.996 57.285 56.048 0.402 0.000 1.370 382 H CB 0.197 30.229 29.762 0.450 0.000 1.322 382 H HN 0.737 nan 8.280 nan 0.000 0.590 383 I N 0.063 120.830 120.570 0.329 0.000 3.211 383 I HA 0.385 4.537 4.170 -0.031 0.000 0.297 383 I C 0.295 176.555 176.117 0.239 0.000 1.095 383 I CA -0.512 60.893 61.300 0.175 0.000 1.239 383 I CB 0.478 38.497 38.000 0.031 0.000 1.455 383 I HN 0.505 nan 8.210 nan 0.000 0.630 384 K N 2.428 122.913 120.400 0.141 0.000 2.670 384 K HA 0.405 4.706 4.320 -0.031 0.000 0.274 384 K C -1.829 174.811 176.600 0.066 0.000 1.068 384 K CA -0.609 55.769 56.287 0.150 0.000 0.967 384 K CB 0.668 33.255 32.500 0.144 0.000 1.297 384 K HN 0.574 nan 8.250 nan 0.000 0.477 385 L N 2.637 123.869 121.223 0.016 0.000 2.490 385 L HA 0.249 4.570 4.340 -0.031 0.000 0.274 385 L C 0.727 177.600 176.870 0.006 0.000 1.201 385 L CA 0.995 55.791 54.840 -0.074 0.000 0.869 385 L CB 1.064 42.907 42.059 -0.362 0.000 1.123 385 L HN 0.737 nan 8.230 nan 0.000 0.484 386 T N 2.189 116.765 114.554 0.038 0.000 2.864 386 T HA 0.411 4.742 4.350 -0.031 0.000 0.289 386 T C -1.302 173.353 174.700 -0.074 0.000 1.082 386 T CA -0.519 61.527 62.100 -0.089 0.000 1.009 386 T CB 0.933 69.778 68.868 -0.038 0.000 1.234 386 T HN 0.794 nan 8.240 nan 0.000 0.526 387 D N 0.513 120.707 120.400 -0.344 0.000 7.535 387 D HA -0.179 4.442 4.640 -0.031 0.000 0.259 387 D C -1.051 175.206 176.300 -0.071 0.000 2.071 387 D CA 0.748 54.628 54.000 -0.201 0.000 1.897 387 D CB -0.679 40.122 40.800 0.001 0.000 0.821 387 D HN 0.766 nan 8.370 nan 0.000 0.521 388 Y N 1.073 121.281 120.300 -0.153 0.000 2.715 388 Y HA 0.338 4.868 4.550 -0.033 0.000 0.255 388 Y C 1.834 177.623 175.900 -0.184 0.000 1.139 388 Y CA -0.364 57.621 58.100 -0.191 0.000 1.151 388 Y CB 1.318 39.527 38.460 -0.418 0.000 1.201 388 Y HN 0.411 nan 8.280 nan 0.000 0.556 389 G N 0.524 109.337 108.800 0.022 0.000 3.678 389 G HA2 0.290 4.231 3.960 -0.031 0.000 0.287 389 G HA3 0.290 4.231 3.960 -0.031 0.000 0.287 389 G C 0.348 175.101 174.900 -0.244 0.000 1.280 389 G CA 0.115 45.201 45.100 -0.023 0.000 1.118 389 G HN 0.427 nan 8.290 nan 0.000 0.563 390 M N -0.646 118.759 119.600 -0.324 0.000 2.914 390 M HA 0.114 4.576 4.480 -0.031 0.000 0.482 390 M C -0.085 176.041 176.300 -0.289 0.000 1.307 390 M CA -0.398 54.684 55.300 -0.363 0.000 0.894 390 M CB 0.474 32.963 32.600 -0.185 0.000 1.929 390 M HN 0.121 nan 8.290 nan 0.000 0.649 391 C N 1.925 121.089 119.300 -0.227 0.000 2.580 391 C HA 0.488 4.929 4.460 -0.031 0.000 0.371 391 C C 0.630 175.523 174.990 -0.163 0.000 1.308 391 C CA -0.234 58.705 59.018 -0.133 0.000 2.428 391 C CB 0.535 28.223 27.740 -0.087 0.000 2.529 391 C HN 0.219 nan 8.230 nan 0.000 0.657 392 K N 1.087 121.428 120.400 -0.098 0.000 2.274 392 K HA 0.345 4.646 4.320 -0.031 0.000 0.262 392 K C -0.077 176.479 176.600 -0.073 0.000 0.961 392 K CA -0.000 56.223 56.287 -0.107 0.000 0.833 392 K CB 0.564 32.997 32.500 -0.112 0.000 1.102 392 K HN 0.736 nan 8.250 nan 0.000 0.436 393 E N 1.478 121.638 120.200 -0.067 0.000 2.585 393 E HA 0.221 4.553 4.350 -0.031 0.000 0.256 393 E C -0.045 176.541 176.600 -0.023 0.000 1.383 393 E CA 0.000 56.387 56.400 -0.022 0.000 1.029 393 E CB 0.152 29.864 29.700 0.019 0.000 1.044 393 E HN 0.846 nan 8.360 nan 0.000 0.595 394 G N 0.537 109.336 108.800 -0.002 0.000 2.869 394 G HA2 -0.027 3.914 3.960 -0.031 0.000 0.261 394 G HA3 -0.027 3.914 3.960 -0.031 0.000 0.261 394 G C -0.489 174.394 174.900 -0.028 0.000 0.468 394 G CA 0.721 45.815 45.100 -0.011 0.000 1.141 394 G HN 0.418 nan 8.290 nan 0.000 0.235 395 L N 2.500 123.713 121.223 -0.016 0.000 3.586 395 L HA 0.398 4.719 4.340 -0.031 0.000 0.267 395 L C -0.354 176.518 176.870 0.004 0.000 0.980 395 L CA -1.256 53.556 54.840 -0.046 0.000 1.199 395 L CB 1.011 42.996 42.059 -0.124 0.000 1.946 395 L HN 0.741 nan 8.230 nan 0.000 0.595 396 R N 3.064 123.561 120.500 -0.005 0.000 2.539 396 R HA 0.538 4.860 4.340 -0.031 0.000 0.275 396 R C -2.686 173.640 176.300 0.044 0.000 1.077 396 R CA -2.108 54.013 56.100 0.034 0.000 1.097 396 R CB -0.411 29.898 30.300 0.014 0.000 1.018 396 R HN 0.396 nan 8.270 nan 0.000 0.483 397 P HA -0.019 nan 4.420 nan 0.000 0.266 397 P C 0.819 178.150 177.300 0.052 0.000 1.193 397 P CA 1.496 64.697 63.100 0.167 0.000 0.770 397 P CB 0.357 32.177 31.700 0.200 0.000 0.836 398 G N 1.171 109.983 108.800 0.021 0.000 2.258 398 G HA2 -0.200 3.741 3.960 -0.031 0.000 0.233 398 G HA3 -0.200 3.741 3.960 -0.031 0.000 0.233 398 G C 0.155 175.016 174.900 -0.066 0.000 1.006 398 G CA -0.038 45.055 45.100 -0.010 0.000 0.620 398 G HN 0.520 nan 8.290 nan 0.000 0.511 399 D N 0.184 120.520 120.400 -0.107 0.000 2.369 399 D HA 0.577 5.199 4.640 -0.031 0.000 0.241 399 D C 0.567 176.739 176.300 -0.214 0.000 1.271 399 D CA 1.460 55.371 54.000 -0.148 0.000 0.942 399 D CB 1.036 41.742 40.800 -0.156 0.000 1.129 399 D HN 0.348 nan 8.370 nan 0.000 0.476 400 T N -0.852 113.567 114.554 -0.224 0.000 3.578 400 T HA 0.352 4.683 4.350 -0.031 0.000 0.343 400 T C -0.740 173.759 174.700 -0.335 0.000 1.126 400 T CA -0.657 61.270 62.100 -0.288 0.000 1.092 400 T CB 0.934 69.676 68.868 -0.209 0.000 1.160 400 T HN 0.220 nan 8.240 nan 0.000 0.469 401 T N 2.429 116.681 114.554 -0.504 0.000 2.893 401 T HA 0.908 5.239 4.350 -0.031 0.000 0.279 401 T C -0.111 174.158 174.700 -0.719 0.000 0.991 401 T CA 0.219 62.020 62.100 -0.499 0.000 0.950 401 T CB 0.968 69.574 68.868 -0.436 0.000 1.223 401 T HN 1.141 nan 8.240 nan 0.000 0.585 405 C N 2.223 121.156 119.300 -0.612 0.000 3.254 405 C HA 1.047 5.488 4.460 -0.031 0.000 0.374 405 C C 0.244 174.970 174.990 -0.441 0.000 1.710 405 C CA -0.531 58.202 59.018 -0.477 0.000 1.149 405 C CB 1.167 28.826 27.740 -0.134 0.000 2.019 405 C HN 2.626 nan 8.230 nan 0.000 0.427 406 G N 0.224 108.870 108.800 -0.256 0.000 2.690 406 G HA2 0.307 4.248 3.960 -0.031 0.000 0.686 406 G HA3 0.307 4.248 3.960 -0.031 0.000 0.686 406 G C -0.625 174.184 174.900 -0.152 0.000 1.277 406 G CA -0.260 44.714 45.100 -0.211 0.000 0.799 406 G HN 1.821 nan 8.290 nan 0.000 0.613 407 T N 4.622 119.116 114.554 -0.101 0.000 2.761 407 T HA 0.386 4.718 4.350 -0.031 0.000 0.287 407 T C -0.084 174.691 174.700 0.125 0.000 0.931 407 T CA 0.020 62.117 62.100 -0.005 0.000 1.164 407 T CB 1.227 70.068 68.868 -0.045 0.000 0.876 407 T HN 0.608 nan 8.240 nan 0.000 0.534 408 P HA -0.329 nan 4.420 nan 0.000 0.224 408 P C 1.373 178.829 177.300 0.260 0.000 1.153 408 P CA 1.590 64.841 63.100 0.252 0.000 0.947 408 P CB 0.134 31.981 31.700 0.245 0.000 0.790 409 N N -1.361 117.483 118.700 0.240 0.000 2.334 409 N HA -0.196 4.526 4.740 -0.031 0.000 0.187 409 N C 1.264 176.828 175.510 0.091 0.000 1.016 409 N CA 1.263 54.396 53.050 0.139 0.000 0.879 409 N CB -0.464 38.066 38.487 0.072 0.000 0.965 409 N HN 0.272 nan 8.380 nan 0.000 0.438 410 Y N -0.601 119.780 120.300 0.135 0.000 2.445 410 Y HA 0.399 4.930 4.550 -0.030 0.000 0.247 410 Y C 0.252 176.299 175.900 0.246 0.000 1.129 410 Y CA -0.858 57.356 58.100 0.191 0.000 1.251 410 Y CB 0.068 38.584 38.460 0.093 0.000 1.176 410 Y HN -0.074 nan 8.280 nan 0.000 0.522 411 I N 1.794 122.499 120.570 0.225 0.000 2.821 411 I HA -0.036 4.115 4.170 -0.031 0.000 0.294 411 I C 0.797 176.787 176.117 -0.212 0.000 1.210 411 I CA -0.098 61.180 61.300 -0.036 0.000 1.430 411 I CB 0.253 38.148 38.000 -0.176 0.000 1.356 411 I HN 0.143 nan 8.210 nan 0.000 0.563 412 A N 10.319 132.856 122.820 -0.471 0.000 2.462 412 A HA 0.253 4.555 4.320 -0.031 0.000 0.243 412 A C -0.942 176.098 177.584 -0.906 0.000 1.076 412 A CA -1.160 50.201 52.037 -1.127 0.000 0.773 412 A CB -0.119 18.474 19.000 -0.679 0.000 1.010 412 A HN 0.643 nan 8.150 nan 0.000 0.493 413 P HA -0.274 nan 4.420 nan 0.000 0.217 413 P C 0.963 178.020 177.300 -0.406 0.000 1.151 413 P CA 1.887 64.583 63.100 -0.674 0.000 0.849 413 P CB 0.062 31.354 31.700 -0.681 0.000 0.787 414 E N 0.031 120.015 120.200 -0.360 0.000 2.274 414 E HA -0.091 4.241 4.350 -0.031 0.000 0.194 414 E C 2.219 178.716 176.600 -0.170 0.000 0.996 414 E CA 0.668 56.950 56.400 -0.197 0.000 0.840 414 E CB -0.980 28.652 29.700 -0.113 0.000 0.772 414 E HN 0.326 nan 8.360 nan 0.000 0.491 415 I N 1.022 121.415 120.570 -0.295 0.000 2.286 415 I HA -0.207 3.944 4.170 -0.031 0.000 0.245 415 I C 2.576 178.641 176.117 -0.087 0.000 1.104 415 I CA 0.732 61.883 61.300 -0.248 0.000 1.397 415 I CB -0.206 37.519 38.000 -0.458 0.000 1.072 415 I HN 0.047 nan 8.210 nan 0.000 0.417 416 L N 0.356 121.464 121.223 -0.192 0.000 2.046 416 L HA -0.171 4.150 4.340 -0.031 0.000 0.208 416 L C 2.302 179.069 176.870 -0.171 0.000 1.077 416 L CA 1.333 56.049 54.840 -0.206 0.000 0.747 416 L CB -0.676 41.208 42.059 -0.291 0.000 0.896 416 L HN 0.176 nan 8.230 nan 0.000 0.432 417 R N 0.641 121.053 120.500 -0.146 0.000 2.369 417 R HA 0.013 4.334 4.340 -0.031 0.000 0.200 417 R C 1.396 177.651 176.300 -0.075 0.000 1.046 417 R CA 0.573 56.610 56.100 -0.106 0.000 1.057 417 R CB -0.480 29.765 30.300 -0.091 0.000 0.888 417 R HN 0.521 nan 8.270 nan 0.000 0.474 418 G N 2.246 111.010 108.800 -0.060 0.000 2.212 418 G HA2 -0.353 3.588 3.960 -0.031 0.000 0.267 418 G HA3 -0.353 3.588 3.960 -0.031 0.000 0.267 418 G C -0.125 174.782 174.900 0.012 0.000 1.002 418 G CA 0.897 45.984 45.100 -0.022 0.000 0.729 418 G HN 0.623 nan 8.290 nan 0.000 0.517 419 E N 0.760 120.972 120.200 0.020 0.000 2.349 419 E HA 0.477 4.809 4.350 -0.031 0.000 0.265 419 E C -0.302 176.349 176.600 0.085 0.000 1.064 419 E CA -0.908 55.508 56.400 0.027 0.000 0.886 419 E CB 1.191 30.895 29.700 0.008 0.000 1.036 419 E HN 0.294 nan 8.360 nan 0.000 0.413 420 D N 1.035 121.445 120.400 0.016 0.000 2.419 420 D HA 0.056 4.677 4.640 -0.031 0.000 0.236 420 D C -0.298 175.997 176.300 -0.009 0.000 1.165 420 D CA 0.864 54.825 54.000 -0.066 0.000 0.882 420 D CB 0.320 41.055 40.800 -0.108 0.000 1.201 420 D HN 0.484 nan 8.370 nan 0.000 0.443 421 Y N -2.184 118.063 120.300 -0.088 0.000 2.744 421 Y HA 0.625 5.156 4.550 -0.032 0.000 0.330 421 Y C -0.227 175.583 175.900 -0.150 0.000 1.263 421 Y CA -0.960 57.081 58.100 -0.098 0.000 1.065 421 Y CB 1.057 39.464 38.460 -0.088 0.000 1.306 421 Y HN 0.436 nan 8.280 nan 0.000 0.459 422 G N -0.262 108.589 108.800 0.085 0.000 3.039 422 G HA2 0.246 4.187 3.960 -0.031 0.000 0.202 422 G HA3 0.246 4.187 3.960 -0.031 0.000 0.202 422 G C -0.396 174.473 174.900 -0.051 0.000 1.151 422 G CA -0.749 44.249 45.100 -0.171 0.000 0.836 422 G HN 0.677 nan 8.290 nan 0.000 0.598 423 F N 1.949 121.865 119.950 -0.056 0.000 2.287 423 F HA -0.137 4.371 4.527 -0.032 0.000 0.301 423 F C 3.137 178.962 175.800 0.041 0.000 1.069 423 F CA 1.435 59.281 58.000 -0.256 0.000 1.372 423 F CB 0.056 38.826 39.000 -0.383 0.000 1.056 423 F HN 0.309 nan 8.300 nan 0.000 0.523 424 S N 0.409 116.320 115.700 0.352 0.000 2.383 424 S HA -0.206 4.245 4.470 -0.031 0.000 0.229 424 S C 2.083 176.879 174.600 0.326 0.000 1.030 424 S CA 1.331 59.785 58.200 0.423 0.000 1.002 424 S CB -1.385 61.986 63.200 0.286 0.000 0.829 424 S HN 0.366 nan 8.310 nan 0.000 0.467 425 V N 0.021 120.028 119.914 0.156 0.000 2.626 425 V HA -0.092 4.009 4.120 -0.031 0.000 0.252 425 V C 1.871 178.020 176.094 0.091 0.000 1.067 425 V CA 1.973 64.299 62.300 0.042 0.000 1.081 425 V CB -0.939 30.752 31.823 -0.222 0.000 0.686 425 V HN 0.229 nan 8.190 nan 0.000 0.468 426 D N -0.297 120.114 120.400 0.019 0.000 2.224 426 D HA -0.083 4.538 4.640 -0.031 0.000 0.205 426 D C 1.726 177.842 176.300 -0.307 0.000 0.965 426 D CA 1.414 55.333 54.000 -0.135 0.000 0.852 426 D CB -0.144 40.568 40.800 -0.147 0.000 0.947 426 D HN 0.747 nan 8.370 nan 0.000 0.494 427 W N 0.134 121.547 121.300 0.190 0.000 2.640 427 W HA 0.045 4.686 4.660 -0.031 0.000 0.268 427 W C 2.281 178.777 176.519 -0.039 0.000 1.263 427 W CA -0.550 56.805 57.345 0.016 0.000 1.344 427 W CB -0.396 29.202 29.460 0.230 0.000 1.093 427 W HN 0.031 nan 8.180 nan 0.000 0.603 428 W N 1.701 123.100 121.300 0.166 0.000 2.379 428 W HA -0.176 4.465 4.660 -0.032 0.000 0.307 428 W C 1.969 178.532 176.519 0.072 0.000 1.200 428 W CA 2.324 59.749 57.345 0.133 0.000 1.297 428 W CB -0.917 28.600 29.460 0.095 0.000 1.140 428 W HN -0.102 nan 8.180 nan 0.000 0.507 429 A N 1.516 124.459 122.820 0.206 0.000 1.892 429 A HA -0.271 4.030 4.320 -0.031 0.000 0.218 429 A C 2.026 179.632 177.584 0.037 0.000 1.188 429 A CA 2.223 54.362 52.037 0.170 0.000 0.631 429 A CB -1.384 17.710 19.000 0.157 0.000 0.822 429 A HN 0.382 nan 8.150 nan 0.000 0.447 430 L N 0.408 121.580 121.223 -0.085 0.000 2.042 430 L HA -0.075 4.246 4.340 -0.031 0.000 0.210 430 L C 2.334 179.103 176.870 -0.169 0.000 1.076 430 L CA 2.526 57.281 54.840 -0.141 0.000 0.749 430 L CB -1.420 40.472 42.059 -0.278 0.000 0.893 430 L HN 0.304 nan 8.230 nan 0.000 0.432 431 G N -0.886 107.736 108.800 -0.298 0.000 2.469 431 G HA2 -0.229 3.713 3.960 -0.031 0.000 0.219 431 G HA3 -0.229 3.713 3.960 -0.031 0.000 0.219 431 G C 1.499 176.321 174.900 -0.130 0.000 1.150 431 G CA 1.339 46.350 45.100 -0.148 0.000 0.763 431 G HN 0.385 nan 8.290 nan 0.000 0.561 432 V N 0.602 120.377 119.914 -0.233 0.000 2.270 432 V HA -0.091 4.011 4.120 -0.031 0.000 0.245 432 V C 2.648 178.745 176.094 0.004 0.000 1.043 432 V CA 1.480 63.672 62.300 -0.181 0.000 1.014 432 V CB -0.647 31.000 31.823 -0.294 0.000 0.645 432 V HN 0.322 nan 8.190 nan 0.000 0.447 433 L N -0.411 120.878 121.223 0.109 0.000 2.089 433 L HA -0.250 4.071 4.340 -0.031 0.000 0.213 433 L C 2.305 179.263 176.870 0.147 0.000 1.079 433 L CA 2.182 57.142 54.840 0.199 0.000 0.758 433 L CB -0.439 41.744 42.059 0.207 0.000 0.891 433 L HN 0.273 nan 8.230 nan 0.000 0.433 434 M N -2.779 116.898 119.600 0.129 0.000 2.200 434 M HA -0.164 4.297 4.480 -0.031 0.000 0.265 434 M C 2.185 178.552 176.300 0.112 0.000 1.066 434 M CA 1.490 56.875 55.300 0.141 0.000 1.127 434 M CB -0.468 32.219 32.600 0.145 0.000 1.379 434 M HN 0.257 nan 8.290 nan 0.000 0.420 435 F N 1.826 121.746 119.950 -0.050 0.000 2.102 435 F HA -0.185 4.323 4.527 -0.032 0.000 0.298 435 F C 2.155 177.924 175.800 -0.051 0.000 1.105 435 F CA 1.798 59.750 58.000 -0.079 0.000 1.239 435 F CB -0.192 38.724 39.000 -0.139 0.000 0.991 435 F HN 0.130 nan 8.300 nan 0.000 0.474 436 E N -0.057 120.209 120.200 0.110 0.000 2.058 436 E HA -0.285 4.046 4.350 -0.031 0.000 0.194 436 E C 2.263 178.849 176.600 -0.023 0.000 0.997 436 E CA 1.958 58.378 56.400 0.033 0.000 0.801 436 E CB -0.324 29.418 29.700 0.070 0.000 0.746 436 E HN 0.488 nan 8.360 nan 0.000 0.450 437 M N -0.030 119.587 119.600 0.029 0.000 2.059 437 M HA -0.174 4.287 4.480 -0.031 0.000 0.259 437 M C 2.497 178.790 176.300 -0.012 0.000 1.072 437 M CA 1.653 56.982 55.300 0.049 0.000 1.117 437 M CB -0.358 32.329 32.600 0.144 0.000 1.320 437 M HN 0.144 nan 8.290 nan 0.000 0.408 438 M N -0.371 119.201 119.600 -0.046 0.000 2.200 438 M HA -0.061 4.400 4.480 -0.031 0.000 0.265 438 M C 2.234 178.405 176.300 -0.216 0.000 1.066 438 M CA 1.479 56.723 55.300 -0.093 0.000 1.127 438 M CB -0.385 32.175 32.600 -0.067 0.000 1.379 438 M HN 0.348 nan 8.290 nan 0.000 0.420 439 A N -0.575 121.999 122.820 -0.410 0.000 2.178 439 A HA 0.358 4.659 4.320 -0.031 0.000 0.211 439 A C 1.868 179.279 177.584 -0.288 0.000 1.157 439 A CA 0.922 52.662 52.037 -0.496 0.000 0.780 439 A CB -0.663 17.668 19.000 -1.115 0.000 0.828 439 A HN 0.622 nan 8.150 nan 0.000 0.476 440 G N -2.199 106.479 108.800 -0.202 0.000 2.302 440 G HA2 -0.149 3.792 3.960 -0.031 0.000 0.263 440 G HA3 -0.149 3.792 3.960 -0.031 0.000 0.263 440 G C 0.700 175.552 174.900 -0.079 0.000 0.995 440 G CA 1.620 46.651 45.100 -0.115 0.000 0.622 440 G HN 1.298 nan 8.290 nan 0.000 0.538 441 R N -0.225 120.216 120.500 -0.099 0.000 2.810 441 R HA 0.929 5.251 4.340 -0.031 0.000 0.245 441 R C 0.595 176.967 176.300 0.120 0.000 1.168 441 R CA 0.763 56.867 56.100 0.006 0.000 1.096 441 R CB 0.461 30.777 30.300 0.027 0.000 1.259 441 R HN 1.315 nan 8.270 nan 0.000 0.518 442 S N -0.124 115.671 115.700 0.159 0.000 2.687 442 S HA 0.540 4.991 4.470 -0.031 0.000 0.283 442 S C -1.751 172.947 174.600 0.163 0.000 1.170 442 S CA -1.439 56.858 58.200 0.161 0.000 1.008 442 S CB 1.628 64.859 63.200 0.051 0.000 1.026 442 S HN 0.608 nan 8.310 nan 0.000 0.541 443 P HA 0.245 nan 4.420 nan 0.000 0.255 443 P C -0.683 176.073 177.300 -0.906 0.000 1.248 443 P CA 0.247 62.814 63.100 -0.888 0.000 0.807 443 P CB -0.041 30.769 31.700 -1.483 0.000 1.150 444 F N 0.643 120.511 119.950 -0.137 0.000 2.507 444 F HA 0.600 5.108 4.527 -0.031 0.000 0.328 444 F C 0.691 176.455 175.800 -0.059 0.000 1.136 444 F CA 0.230 58.173 58.000 -0.095 0.000 0.930 444 F CB 1.815 40.763 39.000 -0.086 0.000 1.166 444 F HN -0.101 nan 8.300 nan 0.000 0.436 456 N N -1.333 117.368 118.700 0.001 0.000 4.813 456 N HA -0.140 4.581 4.740 -0.031 0.000 0.370 456 N C -0.400 175.133 175.510 0.039 0.000 1.991 456 N CA 1.149 54.206 53.050 0.011 0.000 2.676 456 N CB -1.108 37.377 38.487 -0.002 0.000 0.455 456 N HN 0.618 nan 8.380 nan 0.000 0.624 457 T N 1.746 116.302 114.554 0.004 0.000 2.261 457 T HA -0.226 4.105 4.350 -0.031 0.000 0.201 457 T C 1.146 175.723 174.700 -0.204 0.000 1.646 457 T CA 1.897 63.972 62.100 -0.041 0.000 1.326 457 T CB -0.788 68.044 68.868 -0.059 0.000 0.876 457 T HN 0.622 nan 8.240 nan 0.000 0.378 458 E N 0.750 120.729 120.200 -0.369 0.000 2.119 458 E HA -0.309 4.023 4.350 -0.031 0.000 0.221 458 E C 2.094 178.207 176.600 -0.811 0.000 1.062 458 E CA 1.631 57.465 56.400 -0.943 0.000 0.894 458 E CB -0.486 28.860 29.700 -0.590 0.000 0.785 458 E HN 0.506 nan 8.360 nan 0.000 0.472 459 D N -0.017 120.214 120.400 -0.281 0.000 2.421 459 D HA -0.268 4.354 4.640 -0.031 0.000 0.195 459 D C 1.858 178.143 176.300 -0.025 0.000 1.022 459 D CA 2.047 56.012 54.000 -0.059 0.000 0.871 459 D CB -0.550 40.253 40.800 0.006 0.000 1.026 459 D HN 0.204 nan 8.370 nan 0.000 0.462 460 Y N 1.054 121.282 120.300 -0.121 0.000 2.049 460 Y HA -0.214 4.318 4.550 -0.031 0.000 0.277 460 Y C 2.511 178.362 175.900 -0.082 0.000 1.143 460 Y CA 2.022 60.079 58.100 -0.071 0.000 1.115 460 Y CB -1.282 37.147 38.460 -0.053 0.000 0.975 460 Y HN 0.152 nan 8.280 nan 0.000 0.487 461 L N 0.074 121.025 121.223 -0.453 0.000 2.026 461 L HA -0.350 3.971 4.340 -0.031 0.000 0.231 461 L C 2.281 178.972 176.870 -0.299 0.000 1.095 461 L CA 2.545 57.092 54.840 -0.488 0.000 0.810 461 L CB -1.561 40.255 42.059 -0.404 0.000 0.909 461 L HN 0.292 nan 8.230 nan 0.000 0.444 462 F N -0.240 119.604 119.950 -0.176 0.000 2.225 462 F HA -0.259 4.249 4.527 -0.031 0.000 0.302 462 F C 2.723 178.407 175.800 -0.195 0.000 1.068 462 F CA 1.643 59.542 58.000 -0.167 0.000 1.327 462 F CB -1.266 37.688 39.000 -0.077 0.000 1.043 462 F HN 0.464 nan 8.300 nan 0.000 0.506 463 Q N 0.377 120.171 119.800 -0.011 0.000 2.137 463 Q HA -0.084 4.237 4.340 -0.031 0.000 0.198 463 Q C 2.158 178.109 176.000 -0.081 0.000 0.960 463 Q CA 1.131 56.920 55.803 -0.024 0.000 0.847 463 Q CB 0.088 28.849 28.738 0.038 0.000 0.915 463 Q HN 0.277 nan 8.270 nan 0.000 0.448 464 V N 1.464 121.253 119.914 -0.208 0.000 2.233 464 V HA -0.323 3.778 4.120 -0.031 0.000 0.247 464 V C 2.368 178.411 176.094 -0.085 0.000 1.050 464 V CA 1.985 64.234 62.300 -0.085 0.000 1.010 464 V CB -0.779 30.957 31.823 -0.146 0.000 0.637 464 V HN 0.399 nan 8.190 nan 0.000 0.444 465 I N -0.411 119.803 120.570 -0.593 0.000 2.236 465 I HA -0.304 3.848 4.170 -0.031 0.000 0.249 465 I C 2.221 178.067 176.117 -0.452 0.000 1.102 465 I CA 1.841 62.417 61.300 -1.207 0.000 1.365 465 I CB -0.328 37.206 38.000 -0.775 0.000 1.051 465 I HN 0.270 nan 8.210 nan 0.000 0.420 466 L N -0.348 120.745 121.223 -0.217 0.000 2.592 466 L HA 0.036 4.358 4.340 -0.031 0.000 0.227 466 L C 2.137 179.003 176.870 -0.007 0.000 1.127 466 L CA 0.740 55.515 54.840 -0.108 0.000 0.884 466 L CB -0.077 41.918 42.059 -0.106 0.000 1.065 466 L HN 0.345 nan 8.230 nan 0.000 0.457 467 E N -0.648 119.582 120.200 0.050 0.000 2.783 467 E HA 0.199 4.530 4.350 -0.031 0.000 0.205 467 E C 1.029 177.713 176.600 0.140 0.000 0.955 467 E CA 0.366 56.815 56.400 0.082 0.000 1.594 467 E CB 0.058 29.795 29.700 0.061 0.000 1.686 467 E HN 0.150 nan 8.360 nan 0.000 0.902 468 K N 1.935 122.452 120.400 0.196 0.000 2.405 468 K HA 0.175 4.477 4.320 -0.031 0.000 0.276 468 K C 0.274 177.006 176.600 0.221 0.000 1.099 468 K CA 0.425 56.846 56.287 0.223 0.000 1.120 468 K CB -0.748 31.934 32.500 0.303 0.000 0.877 468 K HN 0.519 nan 8.250 nan 0.000 0.472 469 Q N 2.354 122.216 119.800 0.102 0.000 2.281 469 Q HA 0.130 4.451 4.340 -0.031 0.000 0.267 469 Q C -0.574 175.390 176.000 -0.061 0.000 1.053 469 Q CA -0.443 55.391 55.803 0.051 0.000 0.905 469 Q CB 0.098 28.858 28.738 0.036 0.000 1.195 469 Q HN 0.599 nan 8.270 nan 0.000 0.398 470 I N 3.022 123.488 120.570 -0.173 0.000 2.775 470 I HA -0.096 4.055 4.170 -0.031 0.000 0.290 470 I C 0.985 176.970 176.117 -0.221 0.000 1.203 470 I CA 1.040 62.102 61.300 -0.398 0.000 1.433 470 I CB 0.249 37.905 38.000 -0.573 0.000 1.354 470 I HN 0.517 nan 8.210 nan 0.000 0.579 471 R N 7.017 127.401 120.500 -0.193 0.000 2.207 471 R HA 0.583 4.904 4.340 -0.031 0.000 0.334 471 R C -0.637 175.707 176.300 0.074 0.000 1.013 471 R CA -0.576 55.499 56.100 -0.043 0.000 0.858 471 R CB 0.037 30.329 30.300 -0.013 0.000 1.094 471 R HN 0.519 nan 8.270 nan 0.000 0.457 472 I N 3.727 124.345 120.570 0.081 0.000 2.396 472 I HA 0.328 4.479 4.170 -0.031 0.000 0.292 472 I C -2.027 174.135 176.117 0.075 0.000 0.999 472 I CA -3.146 58.243 61.300 0.149 0.000 1.310 472 I CB 1.309 39.364 38.000 0.092 0.000 1.404 472 I HN 0.474 nan 8.210 nan 0.000 0.496 473 P HA 0.192 nan 4.420 nan 0.000 0.267 473 P C 0.294 177.591 177.300 -0.005 0.000 1.205 473 P CA -0.216 62.877 63.100 -0.011 0.000 0.765 473 P CB 0.365 32.021 31.700 -0.073 0.000 0.828 474 R N 1.444 121.942 120.500 -0.003 0.000 2.340 474 R HA 0.011 4.332 4.340 -0.031 0.000 0.215 474 R C 1.070 177.366 176.300 -0.006 0.000 1.017 474 R CA 0.635 56.734 56.100 -0.001 0.000 1.111 474 R CB -0.405 29.896 30.300 0.001 0.000 1.049 474 R HN 0.554 nan 8.270 nan 0.000 0.490 475 S N -0.564 115.128 115.700 -0.013 0.000 2.564 475 S HA 0.033 4.484 4.470 -0.031 0.000 0.231 475 S C 0.972 175.566 174.600 -0.010 0.000 1.067 475 S CA -0.540 57.651 58.200 -0.014 0.000 0.908 475 S CB 0.059 63.244 63.200 -0.025 0.000 0.809 475 S HN 0.218 nan 8.310 nan 0.000 0.491 476 M N 3.072 122.663 119.600 -0.015 0.000 2.233 476 M HA 0.173 4.634 4.480 -0.031 0.000 0.307 476 M C 0.428 176.737 176.300 0.015 0.000 1.026 476 M CA 0.315 55.612 55.300 -0.006 0.000 1.109 476 M CB 0.557 33.147 32.600 -0.017 0.000 1.463 476 M HN 0.355 nan 8.290 nan 0.000 0.436 477 S N 1.745 117.467 115.700 0.036 0.000 2.652 477 S HA 0.340 4.791 4.470 -0.031 0.000 0.270 477 S C 1.104 175.734 174.600 0.049 0.000 1.243 477 S CA -0.514 57.717 58.200 0.051 0.000 0.999 477 S CB 0.887 64.138 63.200 0.085 0.000 0.973 477 S HN 0.738 nan 8.310 nan 0.000 0.544 478 V N 1.916 121.859 119.914 0.049 0.000 2.255 478 V HA 0.030 4.131 4.120 -0.031 0.000 0.247 478 V C 2.890 179.024 176.094 0.067 0.000 1.051 478 V CA 2.219 64.546 62.300 0.044 0.000 1.018 478 V CB -2.212 29.633 31.823 0.036 0.000 0.641 478 V HN 0.937 nan 8.190 nan 0.000 0.445 479 K N 1.036 121.502 120.400 0.111 0.000 1.985 479 K HA 0.019 4.320 4.320 -0.031 0.000 0.210 479 K C 2.511 179.200 176.600 0.147 0.000 1.047 479 K CA 2.670 59.075 56.287 0.197 0.000 0.932 479 K CB -1.604 31.049 32.500 0.254 0.000 0.716 479 K HN 0.913 nan 8.250 nan 0.000 0.439 480 A N 1.226 124.141 122.820 0.158 0.000 1.894 480 A HA -0.023 4.278 4.320 -0.031 0.000 0.220 480 A C 2.800 180.260 177.584 -0.207 0.000 1.237 480 A CA 3.487 55.480 52.037 -0.073 0.000 0.660 480 A CB -1.330 17.712 19.000 0.071 0.000 0.835 480 A HN 1.228 nan 8.150 nan 0.000 0.461 481 A N -1.190 121.592 122.820 -0.062 0.000 1.849 481 A HA -0.200 4.101 4.320 -0.031 0.000 0.217 481 A C 2.474 180.022 177.584 -0.060 0.000 1.202 481 A CA 2.916 54.930 52.037 -0.039 0.000 0.629 481 A CB -1.482 17.519 19.000 0.002 0.000 0.834 481 A HN 0.891 nan 8.150 nan 0.000 0.447 482 S N -0.721 114.971 115.700 -0.013 0.000 2.406 482 S HA -0.270 4.182 4.470 -0.031 0.000 0.242 482 S C 1.948 176.537 174.600 -0.017 0.000 1.079 482 S CA 2.920 61.144 58.200 0.041 0.000 1.133 482 S CB -1.041 62.250 63.200 0.150 0.000 1.005 482 S HN 0.739 nan 8.310 nan 0.000 0.443 483 V N 1.836 121.597 119.914 -0.256 0.000 2.287 483 V HA -0.176 3.926 4.120 -0.031 0.000 0.248 483 V C 2.468 178.384 176.094 -0.297 0.000 1.053 483 V CA 2.126 64.067 62.300 -0.599 0.000 1.027 483 V CB -1.200 29.994 31.823 -1.048 0.000 0.646 483 V HN 0.504 nan 8.190 nan 0.000 0.447 484 L N 0.433 121.537 121.223 -0.198 0.000 2.012 484 L HA -0.231 4.090 4.340 -0.031 0.000 0.210 484 L C 3.160 180.018 176.870 -0.021 0.000 1.073 484 L CA 2.566 57.381 54.840 -0.042 0.000 0.748 484 L CB -1.101 40.965 42.059 0.011 0.000 0.891 484 L HN 0.503 nan 8.230 nan 0.000 0.431 485 K N 0.127 120.508 120.400 -0.032 0.000 1.991 485 K HA -0.208 4.093 4.320 -0.031 0.000 0.212 485 K C 2.139 178.753 176.600 0.024 0.000 1.049 485 K CA 2.083 58.370 56.287 -0.001 0.000 0.932 485 K CB -1.464 31.038 32.500 0.003 0.000 0.717 485 K HN 0.397 nan 8.250 nan 0.000 0.441 486 S N 0.276 115.963 115.700 -0.022 0.000 2.359 486 S HA -0.124 4.328 4.470 -0.031 0.000 0.223 486 S C 1.992 176.623 174.600 0.052 0.000 1.039 486 S CA 1.583 59.758 58.200 -0.043 0.000 1.042 486 S CB -0.551 62.540 63.200 -0.182 0.000 0.915 486 S HN 0.524 nan 8.310 nan 0.000 0.439 487 F N 0.812 120.788 119.950 0.044 0.000 2.259 487 F HA 0.145 4.653 4.527 -0.031 0.000 0.298 487 F C 1.303 177.147 175.800 0.073 0.000 1.088 487 F CA 0.413 58.468 58.000 0.092 0.000 1.358 487 F CB -0.027 39.011 39.000 0.063 0.000 1.040 487 F HN 0.080 nan 8.300 nan 0.000 0.505 488 L N 0.219 121.535 121.223 0.154 0.000 2.851 488 L HA 0.096 4.417 4.340 -0.031 0.000 0.237 488 L C 0.268 177.343 176.870 0.341 0.000 1.257 488 L CA -0.345 54.500 54.840 0.008 0.000 1.061 488 L CB -0.671 41.226 42.059 -0.269 0.000 1.372 488 L HN 0.022 nan 8.230 nan 0.000 0.493 489 N N 1.612 120.521 118.700 0.349 0.000 2.470 489 N HA 0.011 4.732 4.740 -0.031 0.000 0.268 489 N C 0.716 176.454 175.510 0.380 0.000 1.136 489 N CA 0.193 53.414 53.050 0.284 0.000 0.961 489 N CB 1.062 39.670 38.487 0.201 0.000 1.067 489 N HN 0.222 nan 8.380 nan 0.000 0.468 490 K N 1.180 121.758 120.400 0.296 0.000 2.515 490 K HA -0.061 4.240 4.320 -0.031 0.000 0.196 490 K C 0.090 176.730 176.600 0.067 0.000 1.038 490 K CA 0.498 56.877 56.287 0.153 0.000 0.967 490 K CB 0.210 32.759 32.500 0.082 0.000 0.780 490 K HN 0.499 nan 8.250 nan 0.000 0.483 491 D N 0.834 121.301 120.400 0.111 0.000 2.359 491 D HA 0.090 4.711 4.640 -0.031 0.000 0.230 491 D C -2.095 174.272 176.300 0.112 0.000 1.118 491 D CA -2.445 51.603 54.000 0.079 0.000 0.844 491 D CB 1.712 42.554 40.800 0.070 0.000 1.059 491 D HN -0.200 nan 8.370 nan 0.000 0.493 492 P HA -0.198 nan 4.420 nan 0.000 0.216 492 P C 1.033 178.414 177.300 0.134 0.000 1.157 492 P CA 1.677 64.855 63.100 0.130 0.000 0.880 492 P CB 0.410 32.166 31.700 0.094 0.000 0.791 493 K N -0.406 120.051 120.400 0.095 0.000 1.965 493 K HA -0.145 4.156 4.320 -0.031 0.000 0.214 493 K C 1.746 178.395 176.600 0.082 0.000 1.046 493 K CA 1.301 57.637 56.287 0.081 0.000 0.944 493 K CB -0.719 31.815 32.500 0.056 0.000 0.726 493 K HN -0.013 nan 8.250 nan 0.000 0.441 494 E N 1.083 121.328 120.200 0.075 0.000 2.526 494 E HA -0.071 4.261 4.350 -0.031 0.000 0.206 494 E C -0.015 176.639 176.600 0.091 0.000 1.139 494 E CA 0.475 56.916 56.400 0.069 0.000 0.913 494 E CB -0.336 29.402 29.700 0.064 0.000 0.868 494 E HN 0.117 nan 8.360 nan 0.000 0.564 495 R N 0.638 121.213 120.500 0.126 0.000 2.407 495 R HA 0.234 4.555 4.340 -0.031 0.000 0.303 495 R C -0.363 176.016 176.300 0.132 0.000 0.981 495 R CA -0.952 55.253 56.100 0.175 0.000 0.905 495 R CB 0.606 31.079 30.300 0.288 0.000 1.099 495 R HN 0.062 nan 8.270 nan 0.000 0.459 496 L N 4.158 125.422 121.223 0.069 0.000 2.573 496 L HA 0.050 4.371 4.340 -0.031 0.000 0.290 496 L C 1.255 178.111 176.870 -0.024 0.000 1.247 496 L CA 2.333 57.121 54.840 -0.086 0.000 0.876 496 L CB 0.616 42.388 42.059 -0.478 0.000 1.123 496 L HN 0.998 nan 8.230 nan 0.000 0.505 497 G N 2.092 110.779 108.800 -0.188 0.000 2.302 497 G HA2 -0.368 3.573 3.960 -0.031 0.000 0.263 497 G HA3 -0.368 3.573 3.960 -0.031 0.000 0.263 497 G C 0.997 175.724 174.900 -0.288 0.000 0.995 497 G CA 0.598 45.414 45.100 -0.473 0.000 0.622 497 G HN 0.810 nan 8.290 nan 0.000 0.538 498 C N 0.194 119.480 119.300 -0.023 0.000 2.563 498 C HA 0.478 4.919 4.460 -0.031 0.000 0.268 498 C C 1.326 176.377 174.990 0.102 0.000 1.365 498 C CA -0.285 58.813 59.018 0.134 0.000 1.754 498 C CB -1.029 26.841 27.740 0.216 0.000 1.932 498 C HN 0.523 nan 8.230 nan 0.000 0.536 499 L N 3.918 125.169 121.223 0.047 0.000 2.499 499 L HA 0.227 4.548 4.340 -0.031 0.000 0.273 499 L C -1.633 175.269 176.870 0.053 0.000 1.195 499 L CA -1.510 53.355 54.840 0.041 0.000 0.882 499 L CB 0.022 42.087 42.059 0.011 0.000 1.133 499 L HN 0.093 nan 8.230 nan 0.000 0.483 500 P HA 0.061 nan 4.420 nan 0.000 0.272 500 P C 0.125 177.457 177.300 0.053 0.000 1.223 500 P CA 0.636 63.780 63.100 0.074 0.000 0.784 500 P CB 0.552 32.292 31.700 0.067 0.000 0.923 501 Q N 0.007 119.843 119.800 0.061 0.000 2.222 501 Q HA -0.283 4.038 4.340 -0.031 0.000 0.207 501 Q C 0.918 176.936 176.000 0.031 0.000 0.743 501 Q CA 2.817 58.647 55.803 0.045 0.000 1.425 501 Q CB -3.296 25.463 28.738 0.035 0.000 1.853 501 Q HN 0.839 nan 8.270 nan 0.000 0.628 502 T N -7.212 107.357 114.554 0.025 0.000 3.051 502 T HA 0.396 4.727 4.350 -0.031 0.000 0.254 502 T C 2.195 176.884 174.700 -0.017 0.000 0.916 502 T CA 1.506 63.605 62.100 -0.001 0.000 0.894 502 T CB -0.476 68.385 68.868 -0.011 0.000 1.251 502 T HN 1.637 nan 8.240 nan 0.000 0.517 503 G N 2.086 110.882 108.800 -0.007 0.000 2.863 503 G HA2 -0.388 3.553 3.960 -0.031 0.000 0.248 503 G HA3 -0.388 3.553 3.960 -0.031 0.000 0.248 503 G C 1.122 175.966 174.900 -0.094 0.000 1.155 503 G CA 1.719 46.784 45.100 -0.059 0.000 0.752 503 G HN 0.425 nan 8.290 nan 0.000 0.666 504 F N 2.659 122.482 119.950 -0.212 0.000 2.216 504 F HA 0.157 4.666 4.527 -0.031 0.000 0.300 504 F C 2.863 178.496 175.800 -0.277 0.000 1.085 504 F CA 0.966 58.811 58.000 -0.258 0.000 1.326 504 F CB -0.632 38.274 39.000 -0.158 0.000 1.027 504 F HN 0.275 nan 8.300 nan 0.000 0.497 505 A N -0.091 122.591 122.820 -0.230 0.000 1.930 505 A HA -0.164 4.137 4.320 -0.031 0.000 0.217 505 A C 2.004 179.432 177.584 -0.259 0.000 1.175 505 A CA 1.823 53.685 52.037 -0.291 0.000 0.627 505 A CB -0.875 18.043 19.000 -0.137 0.000 0.815 505 A HN 0.370 nan 8.150 nan 0.000 0.443 506 D N 0.352 120.647 120.400 -0.175 0.000 2.088 506 D HA -0.165 4.457 4.640 -0.031 0.000 0.191 506 D C 1.845 178.081 176.300 -0.106 0.000 0.992 506 D CA 1.412 55.340 54.000 -0.121 0.000 0.831 506 D CB -0.575 40.162 40.800 -0.106 0.000 0.973 506 D HN 0.486 nan 8.370 nan 0.000 0.447 507 I N 1.030 121.504 120.570 -0.160 0.000 2.074 507 I HA -0.389 3.762 4.170 -0.031 0.000 0.238 507 I C 2.584 178.742 176.117 0.067 0.000 1.037 507 I CA 1.616 62.900 61.300 -0.026 0.000 1.301 507 I CB -0.409 37.534 38.000 -0.094 0.000 1.016 507 I HN 0.064 nan 8.210 nan 0.000 0.400 508 Q N 0.239 119.726 119.800 -0.521 0.000 2.152 508 Q HA -0.211 4.110 4.340 -0.031 0.000 0.206 508 Q C 2.305 178.323 176.000 0.029 0.000 0.985 508 Q CA 1.720 57.141 55.803 -0.637 0.000 0.863 508 Q CB -0.585 27.318 28.738 -1.392 0.000 0.904 508 Q HN 0.733 nan 8.270 nan 0.000 0.422 509 G N 0.755 109.532 108.800 -0.039 0.000 2.402 509 G HA2 -0.232 3.709 3.960 -0.031 0.000 0.216 509 G HA3 -0.232 3.709 3.960 -0.031 0.000 0.216 509 G C 0.539 175.525 174.900 0.144 0.000 1.162 509 G CA 0.169 45.294 45.100 0.042 0.000 0.777 509 G HN 0.343 nan 8.290 nan 0.000 0.539 510 H N 1.972 121.086 119.070 0.073 0.000 3.173 510 H HA -0.009 4.529 4.556 -0.031 0.000 0.311 510 H C -1.183 174.176 175.328 0.052 0.000 0.972 510 H CA -0.970 55.092 56.048 0.022 0.000 1.384 510 H CB 1.176 30.892 29.762 -0.077 0.000 1.349 510 H HN -0.023 nan 8.280 nan 0.000 0.582 511 P HA -0.230 nan 4.420 nan 0.000 0.218 511 P C 1.498 178.959 177.300 0.268 0.000 1.152 511 P CA 1.370 64.562 63.100 0.154 0.000 0.857 511 P CB -0.215 31.477 31.700 -0.013 0.000 0.787 512 F N -0.709 119.374 119.950 0.223 0.000 2.202 512 F HA -0.120 4.388 4.527 -0.032 0.000 0.301 512 F C 0.921 176.630 175.800 -0.152 0.000 1.082 512 F CA 1.235 59.113 58.000 -0.203 0.000 1.313 512 F CB -0.471 38.084 39.000 -0.742 0.000 1.024 512 F HN -0.207 nan 8.300 nan 0.000 0.495 513 F N 1.426 121.501 119.950 0.208 0.000 2.975 513 F HA 0.294 4.803 4.527 -0.030 0.000 0.311 513 F C 1.469 177.348 175.800 0.131 0.000 1.239 513 F CA -0.801 57.280 58.000 0.135 0.000 1.282 513 F CB -0.835 38.431 39.000 0.444 0.000 1.071 513 F HN -0.098 nan 8.300 nan 0.000 0.516 514 R N 0.511 121.118 120.500 0.178 0.000 2.062 514 R HA -0.134 4.187 4.340 -0.031 0.000 0.231 514 R C 1.322 177.673 176.300 0.086 0.000 1.136 514 R CA 1.943 58.116 56.100 0.121 0.000 0.948 514 R CB -0.654 29.683 30.300 0.060 0.000 0.845 514 R HN 0.241 nan 8.270 nan 0.000 0.430 515 N N 0.899 119.619 118.700 0.033 0.000 2.270 515 N HA 0.041 4.762 4.740 -0.031 0.000 0.198 515 N C -0.455 175.032 175.510 -0.039 0.000 1.117 515 N CA -0.128 52.923 53.050 0.002 0.000 0.845 515 N CB 0.353 38.828 38.487 -0.021 0.000 0.980 515 N HN 0.043 nan 8.380 nan 0.000 0.486 516 V N 2.867 122.743 119.914 -0.064 0.000 2.479 516 V HA 0.027 4.128 4.120 -0.031 0.000 0.281 516 V C -0.223 175.691 176.094 -0.301 0.000 1.031 516 V CA -0.435 61.697 62.300 -0.279 0.000 1.038 516 V CB 0.446 31.939 31.823 -0.550 0.000 0.981 516 V HN 0.312 nan 8.190 nan 0.000 0.478 517 D N 4.433 124.675 120.400 -0.262 0.000 2.467 517 D HA 0.102 4.723 4.640 -0.031 0.000 0.220 517 D C 0.444 176.651 176.300 -0.154 0.000 1.103 517 D CA -0.691 53.246 54.000 -0.106 0.000 0.886 517 D CB 0.638 41.421 40.800 -0.028 0.000 1.025 517 D HN 0.493 nan 8.370 nan 0.000 0.514 518 W N 2.042 123.335 121.300 -0.012 0.000 2.315 518 W HA -0.231 4.410 4.660 -0.032 0.000 0.323 518 W C 1.922 178.466 176.519 0.041 0.000 1.233 518 W CA 1.855 59.202 57.345 0.002 0.000 1.267 518 W CB -0.761 28.681 29.460 -0.030 0.000 1.160 518 W HN 0.407 nan 8.180 nan 0.000 0.474 519 D N -0.604 119.942 120.400 0.243 0.000 2.228 519 D HA -0.281 4.340 4.640 -0.031 0.000 0.203 519 D C 1.762 178.113 176.300 0.085 0.000 0.988 519 D CA 1.934 56.023 54.000 0.149 0.000 0.864 519 D CB -0.957 39.911 40.800 0.113 0.000 0.928 519 D HN 0.207 nan 8.370 nan 0.000 0.469 520 M N -0.676 118.959 119.600 0.059 0.000 2.160 520 M HA 0.136 4.597 4.480 -0.031 0.000 0.264 520 M C 2.130 178.447 176.300 0.028 0.000 1.073 520 M CA 1.238 56.554 55.300 0.027 0.000 1.142 520 M CB -0.169 32.435 32.600 0.007 0.000 1.358 520 M HN 0.083 nan 8.290 nan 0.000 0.422 521 M N -0.465 119.142 119.600 0.012 0.000 2.254 521 M HA -0.144 4.317 4.480 -0.031 0.000 0.265 521 M C 1.720 178.101 176.300 0.136 0.000 1.066 521 M CA 1.619 56.941 55.300 0.036 0.000 1.123 521 M CB -0.155 32.387 32.600 -0.097 0.000 1.388 521 M HN 0.356 nan 8.290 nan 0.000 0.425 522 E N 0.087 120.383 120.200 0.160 0.000 2.331 522 E HA -0.260 4.071 4.350 -0.031 0.000 0.199 522 E C 1.500 178.072 176.600 -0.047 0.000 1.008 522 E CA 1.170 57.679 56.400 0.181 0.000 0.843 522 E CB 0.063 29.869 29.700 0.177 0.000 0.761 522 E HN 0.414 nan 8.360 nan 0.000 0.507 523 Q N -0.595 119.181 119.800 -0.039 0.000 2.217 523 Q HA 0.207 4.529 4.340 -0.031 0.000 0.217 523 Q C 0.067 175.997 176.000 -0.116 0.000 0.844 523 Q CA 1.040 56.779 55.803 -0.107 0.000 0.957 523 Q CB 0.466 29.172 28.738 -0.053 0.000 1.127 523 Q HN 0.211 nan 8.270 nan 0.000 0.503 524 K N -2.000 118.335 120.400 -0.109 0.000 3.192 524 K HA -0.236 4.065 4.320 -0.031 0.000 0.278 524 K C 0.637 177.270 176.600 0.054 0.000 1.164 524 K CA 1.676 57.849 56.287 -0.191 0.000 0.816 524 K CB -3.171 29.126 32.500 -0.339 0.000 1.256 524 K HN 0.611 nan 8.250 nan 0.000 0.497 525 Q N -0.869 118.963 119.800 0.054 0.000 2.403 525 Q HA 0.564 4.885 4.340 -0.031 0.000 0.203 525 Q C 1.001 177.051 176.000 0.083 0.000 0.932 525 Q CA 1.085 56.925 55.803 0.061 0.000 0.945 525 Q CB 0.205 28.959 28.738 0.028 0.000 1.045 525 Q HN 1.198 nan 8.270 nan 0.000 0.511 526 V N 0.580 120.584 119.914 0.149 0.000 2.612 526 V HA 0.429 4.530 4.120 -0.031 0.000 0.301 526 V C 0.193 176.379 176.094 0.154 0.000 1.046 526 V CA -1.021 61.361 62.300 0.138 0.000 0.946 526 V CB 1.944 33.876 31.823 0.181 0.000 1.003 526 V HN 0.300 nan 8.190 nan 0.000 0.459 527 V N 5.700 125.589 119.914 -0.041 0.000 2.455 527 V HA 0.226 4.327 4.120 -0.031 0.000 0.273 527 V C -2.138 173.646 176.094 -0.518 0.000 1.045 527 V CA -1.475 60.717 62.300 -0.181 0.000 0.976 527 V CB 0.842 32.565 31.823 -0.167 0.000 0.993 527 V HN 0.791 nan 8.190 nan 0.000 0.475 528 P HA 0.142 nan 4.420 nan 0.000 0.267 528 P C -1.786 175.100 177.300 -0.691 0.000 1.205 528 P CA -1.084 61.409 63.100 -1.012 0.000 0.765 528 P CB 0.217 31.597 31.700 -0.533 0.000 0.828 529 P HA 0.007 nan 4.420 nan 0.000 0.244 529 P C -0.459 176.828 177.300 -0.022 0.000 1.211 529 P CA 0.782 63.558 63.100 -0.539 0.000 0.760 529 P CB -0.080 31.001 31.700 -1.032 0.000 0.961 530 F N -0.452 119.414 119.950 -0.141 0.000 3.102 530 F HA 0.461 4.970 4.527 -0.031 0.000 0.359 530 F C -0.960 174.845 175.800 0.008 0.000 1.243 530 F CA -0.969 57.053 58.000 0.037 0.000 1.215 530 F CB 0.258 39.386 39.000 0.213 0.000 1.549 530 F HN -0.326 nan 8.300 nan 0.000 0.657 531 K N 5.766 125.788 120.400 -0.631 0.000 2.249 531 K HA 0.756 5.058 4.320 -0.031 0.000 0.280 531 K C -2.866 173.157 176.600 -0.961 0.000 1.033 531 K CA -1.504 54.436 56.287 -0.578 0.000 0.946 531 K CB -0.082 32.228 32.500 -0.317 0.000 1.005 531 K HN 0.451 nan 8.250 nan 0.000 0.469 553 Q N 2.728 122.549 119.800 0.035 0.000 2.259 553 Q HA 0.872 5.193 4.340 -0.031 0.000 0.249 553 Q C -0.198 175.829 176.000 0.044 0.000 0.914 553 Q CA -0.373 55.455 55.803 0.042 0.000 0.904 553 Q CB 1.723 30.482 28.738 0.035 0.000 1.213 553 Q HN 1.494 nan 8.270 nan 0.000 0.428 557 D N 0.218 120.642 120.400 0.040 0.000 2.350 557 D HA 0.445 5.066 4.640 -0.031 0.000 0.249 557 D C 0.087 176.405 176.300 0.029 0.000 1.119 557 D CA 0.554 54.577 54.000 0.039 0.000 0.886 557 D CB 0.284 41.113 40.800 0.048 0.000 1.195 557 D HN 0.566 nan 8.370 nan 0.000 0.437 558 D N 1.132 121.547 120.400 0.025 0.000 2.456 558 D HA 0.156 4.778 4.640 -0.031 0.000 0.219 558 D C 0.852 177.164 176.300 0.020 0.000 1.126 558 D CA -0.642 53.370 54.000 0.020 0.000 0.890 558 D CB 0.543 41.353 40.800 0.015 0.000 1.025 558 D HN 0.403 nan 8.370 nan 0.000 0.511 559 D N 1.392 121.803 120.400 0.020 0.000 2.172 559 D HA -0.214 4.407 4.640 -0.031 0.000 0.196 559 D C 1.369 177.678 176.300 0.014 0.000 0.999 559 D CA 1.400 55.411 54.000 0.019 0.000 0.856 559 D CB 0.207 41.017 40.800 0.017 0.000 0.934 559 D HN 0.422 nan 8.370 nan 0.000 0.453 560 D N -0.761 119.646 120.400 0.012 0.000 2.203 560 D HA -0.150 4.472 4.640 -0.031 0.000 0.199 560 D C 1.972 178.277 176.300 0.008 0.000 0.997 560 D CA 0.814 54.819 54.000 0.008 0.000 0.863 560 D CB 0.032 40.836 40.800 0.007 0.000 0.928 560 D HN 0.424 nan 8.370 nan 0.000 0.458 561 I N -0.849 119.727 120.570 0.010 0.000 2.899 561 I HA -0.123 4.028 4.170 -0.031 0.000 0.257 561 I C 2.307 178.432 176.117 0.014 0.000 1.115 561 I CA 0.106 61.412 61.300 0.010 0.000 1.451 561 I CB -0.048 37.958 38.000 0.011 0.000 1.251 561 I HN -0.192 nan 8.210 nan 0.000 0.456 562 V N 1.705 121.632 119.914 0.022 0.000 2.250 562 V HA -0.386 3.715 4.120 -0.031 0.000 0.250 562 V C 3.126 179.234 176.094 0.023 0.000 1.060 562 V CA 2.884 65.202 62.300 0.031 0.000 1.030 562 V CB -1.659 30.187 31.823 0.039 0.000 0.643 562 V HN 0.570 nan 8.190 nan 0.000 0.445 563 R N 0.344 120.855 120.500 0.018 0.000 2.226 563 R HA -0.203 4.118 4.340 -0.031 0.000 0.246 563 R C 2.171 178.473 176.300 0.004 0.000 1.161 563 R CA 2.368 58.476 56.100 0.012 0.000 0.997 563 R CB -1.611 28.695 30.300 0.010 0.000 0.870 563 R HN 0.717 nan 8.270 nan 0.000 0.465 564 K N 0.322 120.722 120.400 0.001 0.000 2.417 564 K HA 0.461 4.762 4.320 -0.031 0.000 0.196 564 K C 0.647 177.234 176.600 -0.021 0.000 1.023 564 K CA 0.532 56.814 56.287 -0.009 0.000 1.122 564 K CB -0.371 32.124 32.500 -0.008 0.000 0.850 564 K HN 0.624 nan 8.250 nan 0.000 0.521 565 I N 0.889 121.448 120.570 -0.018 0.000 2.472 565 I HA 0.108 4.260 4.170 -0.031 0.000 0.290 565 I C 1.095 177.163 176.117 -0.082 0.000 1.016 565 I CA -0.360 60.914 61.300 -0.044 0.000 1.348 565 I CB 1.782 39.782 38.000 -0.000 0.000 1.417 565 I HN 0.240 nan 8.210 nan 0.000 0.521 566 D N 2.872 123.177 120.400 -0.159 0.000 2.144 566 D HA -0.210 4.411 4.640 -0.031 0.000 0.199 566 D C 1.517 177.703 176.300 -0.189 0.000 0.984 566 D CA 1.530 55.422 54.000 -0.180 0.000 0.834 566 D CB 0.235 40.895 40.800 -0.233 0.000 0.955 566 D HN 0.641 nan 8.370 nan 0.000 0.465 567 Q N -1.323 118.297 119.800 -0.299 0.000 2.087 567 Q HA -0.319 4.003 4.340 -0.031 0.000 0.153 567 Q C 1.564 177.501 176.000 -0.105 0.000 0.706 567 Q CA 1.567 57.288 55.803 -0.136 0.000 1.467 567 Q CB -1.876 26.881 28.738 0.031 0.000 1.557 567 Q HN 0.253 nan 8.270 nan 0.000 0.862 568 S N -0.061 115.553 115.700 -0.144 0.000 2.344 568 S HA -0.145 4.306 4.470 -0.031 0.000 0.217 568 S C 0.468 175.031 174.600 -0.062 0.000 1.033 568 S CA 1.466 59.625 58.200 -0.067 0.000 1.017 568 S CB -0.105 63.054 63.200 -0.069 0.000 0.941 568 S HN 0.541 nan 8.310 nan 0.000 0.430 569 E N 0.199 120.289 120.200 -0.182 0.000 2.780 569 E HA 0.005 4.336 4.350 -0.031 0.000 0.234 569 E C -0.414 176.229 176.600 0.072 0.000 1.425 569 E CA 0.149 56.487 56.400 -0.103 0.000 1.481 569 E CB -0.468 29.132 29.700 -0.166 0.000 1.357 569 E HN 0.601 nan 8.360 nan 0.000 0.431 570 F N 0.405 120.371 119.950 0.026 0.000 2.802 570 F HA 0.149 4.658 4.527 -0.030 0.000 0.346 570 F C 0.194 176.049 175.800 0.093 0.000 1.229 570 F CA -0.698 57.319 58.000 0.029 0.000 1.142 570 F CB 0.862 39.858 39.000 -0.007 0.000 1.146 570 F HN -0.019 nan 8.300 nan 0.000 0.510 571 E N 0.342 120.700 120.200 0.265 0.000 2.259 571 E HA 0.430 4.762 4.350 -0.031 0.000 0.281 571 E C 0.937 177.653 176.600 0.192 0.000 1.027 571 E CA 0.191 56.711 56.400 0.199 0.000 0.838 571 E CB 1.536 31.319 29.700 0.137 0.000 1.066 571 E HN 0.415 nan 8.360 nan 0.000 0.401 572 G N 2.681 111.589 108.800 0.180 0.000 2.176 572 G HA2 -0.366 3.575 3.960 -0.031 0.000 0.253 572 G HA3 -0.366 3.575 3.960 -0.031 0.000 0.253 572 G C 0.544 175.550 174.900 0.176 0.000 0.979 572 G CA 0.315 45.508 45.100 0.156 0.000 0.641 572 G HN 0.627 nan 8.290 nan 0.000 0.530 573 F N 1.946 121.936 119.950 0.065 0.000 2.120 573 F HA 0.112 4.623 4.527 -0.026 0.000 0.300 573 F C 1.407 177.232 175.800 0.043 0.000 1.095 573 F CA 1.686 59.696 58.000 0.017 0.000 1.249 573 F CB -0.196 38.764 39.000 -0.067 0.000 0.995 573 F HN 0.302 nan 8.300 nan 0.000 0.480 574 E N -0.016 120.178 120.200 -0.011 0.000 2.442 574 E HA 0.171 4.502 4.350 -0.031 0.000 0.262 574 E C -1.233 175.381 176.600 0.025 0.000 1.004 574 E CA 0.795 57.160 56.400 -0.059 0.000 0.928 574 E CB -0.004 29.732 29.700 0.060 0.000 0.937 574 E HN 0.377 nan 8.360 nan 0.000 0.446 575 Y N 1.199 121.395 120.300 -0.172 0.000 2.232 575 Y HA 0.296 4.838 4.550 -0.015 0.000 0.316 575 Y C -2.223 173.616 175.900 -0.102 0.000 1.345 575 Y CA -0.747 57.286 58.100 -0.111 0.000 1.315 575 Y CB 0.304 38.700 38.460 -0.107 0.000 1.295 575 Y HN 0.395 nan 8.280 nan 0.000 0.412 576 I N 4.869 125.045 120.570 -0.657 0.000 2.441 576 I HA 0.324 4.475 4.170 -0.031 0.000 0.295 576 I C -0.169 175.420 176.117 -0.880 0.000 0.994 576 I CA -0.710 60.239 61.300 -0.584 0.000 1.144 576 I CB 1.589 39.399 38.000 -0.318 0.000 1.314 576 I HN 0.651 nan 8.210 nan 0.000 0.445 577 N N 7.503 125.806 118.700 -0.661 0.000 2.399 577 N HA 0.216 4.937 4.740 -0.031 0.000 0.259 577 N C -1.247 174.080 175.510 -0.304 0.000 1.160 577 N CA -1.129 51.658 53.050 -0.438 0.000 0.946 577 N CB 0.799 39.183 38.487 -0.171 0.000 1.156 577 N HN 0.407 nan 8.380 nan 0.000 0.489 578 P HA -0.141 nan 4.420 nan 0.000 0.216 578 P C 1.049 178.295 177.300 -0.090 0.000 1.150 578 P CA 0.891 63.906 63.100 -0.141 0.000 0.837 578 P CB -0.210 31.435 31.700 -0.092 0.000 0.786 579 L N 0.000 121.190 121.223 -0.055 0.000 2.949 579 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 579 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 579 L CB 0.000 42.061 42.059 0.004 0.000 0.961 579 L HN 0.000 nan 8.230 nan 0.000 0.502