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 1h3u_1_A DATA FIRST_RESID 238 DATA SEQUENCE PSVFLFPPKP KDTLMISRTP EVTcVVVDVS HEDPQVKFNW YVDGVQVHNA DATA SEQUENCE KTKPREQQYN STYRVVSVLT VLHQNWLDGK EYKcKVSNKA LPAPIEKTIS DATA SEQUENCE KAKGQPREPQ VYTLPPSREE MTKNQVSLTc LVKGFYPSDI AVEWESNGQP DATA SEQUENCE ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFScSV MHEALHNHYT DATA SEQUENCE QKSLSLSP 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.267 177.300 -0.055 0.000 1.155 238 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 238 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 239 S N 0.541 116.210 115.700 -0.052 0.000 2.482 239 S HA 0.728 5.201 4.470 0.005 0.000 0.303 239 S C -0.364 174.066 174.600 -0.283 0.000 1.091 239 S CA -0.695 57.391 58.200 -0.189 0.000 1.057 239 S CB 1.791 64.912 63.200 -0.132 0.000 1.031 239 S HN 0.271 nan 8.310 nan 0.000 0.485 240 V N 3.733 123.361 119.914 -0.477 0.000 2.513 240 V HA 0.593 4.716 4.120 0.005 0.000 0.299 240 V C -1.215 174.466 176.094 -0.689 0.000 1.035 240 V CA -0.553 61.524 62.300 -0.372 0.000 0.889 240 V CB 0.950 32.642 31.823 -0.219 0.000 0.988 240 V HN 0.795 nan 8.190 nan 0.000 0.440 241 F N 4.206 124.129 119.950 -0.045 0.000 2.518 241 F HA 0.582 5.112 4.527 0.005 0.000 0.323 241 F C -0.203 175.414 175.800 -0.304 0.000 1.129 241 F CA -0.529 57.342 58.000 -0.215 0.000 0.920 241 F CB 1.746 40.616 39.000 -0.216 0.000 1.160 241 F HN 0.219 nan 8.300 nan 0.000 0.440 242 L N 4.460 125.527 121.223 -0.259 0.000 2.287 242 L HA 0.557 4.900 4.340 0.005 0.000 0.287 242 L C -1.425 175.248 176.870 -0.328 0.000 1.022 242 L CA -0.545 54.208 54.840 -0.145 0.000 0.814 242 L CB 0.812 42.864 42.059 -0.011 0.000 1.217 242 L HN 0.495 nan 8.230 nan 0.000 0.420 243 F N 5.775 125.812 119.950 0.144 0.000 2.443 243 F HA 0.560 5.090 4.527 0.005 0.000 0.335 243 F C -1.853 173.953 175.800 0.011 0.000 1.104 243 F CA -2.093 55.951 58.000 0.073 0.000 1.013 243 F CB 1.226 40.247 39.000 0.035 0.000 1.136 243 F HN 0.343 nan 8.300 nan 0.000 0.470 244 P HA 0.269 nan 4.420 nan 0.000 0.279 244 P C -2.764 174.379 177.300 -0.262 0.000 1.276 244 P CA -1.768 61.268 63.100 -0.106 0.000 0.801 244 P CB 0.620 32.324 31.700 0.006 0.000 1.127 245 P HA 0.132 nan 4.420 nan 0.000 0.274 245 P C -0.410 176.666 177.300 -0.373 0.000 1.246 245 P CA -0.105 62.679 63.100 -0.526 0.000 0.795 245 P CB 0.318 31.537 31.700 -0.800 0.000 1.006 246 K N 2.458 122.696 120.400 -0.269 0.000 2.368 246 K HA 0.138 4.462 4.320 0.005 0.000 0.282 246 K C -1.689 174.788 176.600 -0.204 0.000 1.035 246 K CA -2.030 54.146 56.287 -0.185 0.000 0.973 246 K CB -0.649 31.770 32.500 -0.136 0.000 0.957 246 K HN 0.243 nan 8.250 nan 0.000 0.474 247 P HA -0.235 nan 4.420 nan 0.000 0.218 247 P C 1.077 178.302 177.300 -0.124 0.000 1.152 247 P CA 1.582 64.598 63.100 -0.140 0.000 0.857 247 P CB 0.305 31.944 31.700 -0.102 0.000 0.787 248 K N -0.768 119.576 120.400 -0.093 0.000 2.217 248 K HA -0.117 4.206 4.320 0.005 0.000 0.202 248 K C 1.334 177.905 176.600 -0.049 0.000 1.051 248 K CA 1.162 57.418 56.287 -0.052 0.000 0.952 248 K CB -0.231 32.252 32.500 -0.028 0.000 0.736 248 K HN 0.026 nan 8.250 nan 0.000 0.453 249 D N -0.112 120.224 120.400 -0.107 0.000 2.183 249 D HA -0.108 4.535 4.640 0.005 0.000 0.203 249 D C 1.774 177.988 176.300 -0.143 0.000 0.969 249 D CA 1.613 55.540 54.000 -0.123 0.000 0.842 249 D CB -0.035 40.642 40.800 -0.205 0.000 0.957 249 D HN 0.413 nan 8.370 nan 0.000 0.484 250 T N -1.532 112.911 114.554 -0.186 0.000 3.055 250 T HA 0.053 4.406 4.350 0.005 0.000 0.265 250 T C 2.047 176.816 174.700 0.114 0.000 1.111 250 T CA 0.270 62.289 62.100 -0.134 0.000 1.118 250 T CB -0.207 68.553 68.868 -0.180 0.000 0.909 250 T HN 0.089 nan 8.240 nan 0.000 0.501 251 L N -0.621 120.651 121.223 0.082 0.000 2.477 251 L HA 0.447 4.791 4.340 0.005 0.000 0.220 251 L C 0.855 177.891 176.870 0.277 0.000 1.106 251 L CA 0.267 55.200 54.840 0.155 0.000 0.851 251 L CB -0.086 41.990 42.059 0.029 0.000 0.994 251 L HN 0.256 nan 8.230 nan 0.000 0.462 252 M N -0.548 119.175 119.600 0.204 0.000 2.181 252 M HA 0.219 4.702 4.480 0.005 0.000 0.323 252 M C 0.400 176.729 176.300 0.048 0.000 1.004 252 M CA -0.542 54.821 55.300 0.105 0.000 0.941 252 M CB 2.619 35.258 32.600 0.066 0.000 1.579 252 M HN -0.130 nan 8.290 nan 0.000 0.427 253 I N 0.962 121.413 120.570 -0.199 0.000 2.335 253 I HA -0.251 3.922 4.170 0.005 0.000 0.251 253 I C 2.425 178.404 176.117 -0.231 0.000 1.129 253 I CA 1.759 62.732 61.300 -0.546 0.000 1.402 253 I CB -0.430 37.353 38.000 -0.362 0.000 1.069 253 I HN 0.795 nan 8.210 nan 0.000 0.424 254 S N 0.074 115.728 115.700 -0.077 0.000 2.481 254 S HA 0.044 4.517 4.470 0.005 0.000 0.231 254 S C 1.204 175.825 174.600 0.035 0.000 0.996 254 S CA 0.078 58.265 58.200 -0.023 0.000 0.942 254 S CB -0.289 62.892 63.200 -0.031 0.000 0.768 254 S HN 0.311 nan 8.310 nan 0.000 0.520 255 R N 0.756 121.317 120.500 0.101 0.000 2.549 255 R HA 0.464 4.807 4.340 0.005 0.000 0.267 255 R C -0.674 175.689 176.300 0.105 0.000 1.045 255 R CA -0.234 55.916 56.100 0.084 0.000 1.115 255 R CB 0.478 30.810 30.300 0.054 0.000 1.121 255 R HN 0.037 nan 8.270 nan 0.000 0.543 256 T N 4.009 118.555 114.554 -0.014 0.000 3.042 256 T HA 0.221 4.574 4.350 0.005 0.000 0.356 256 T C -2.271 172.315 174.700 -0.191 0.000 1.233 256 T CA -1.339 60.712 62.100 -0.082 0.000 1.038 256 T CB 0.848 69.673 68.868 -0.071 0.000 1.089 256 T HN 0.385 nan 8.240 nan 0.000 0.531 257 P HA 0.233 nan 4.420 nan 0.000 0.271 257 P C -0.627 176.447 177.300 -0.377 0.000 1.216 257 P CA -0.280 62.577 63.100 -0.404 0.000 0.771 257 P CB 0.912 32.268 31.700 -0.574 0.000 0.864 258 E N 1.041 121.019 120.200 -0.371 0.000 2.356 258 E HA 0.534 4.887 4.350 0.005 0.000 0.275 258 E C -1.392 174.999 176.600 -0.349 0.000 0.904 258 E CA -1.308 54.885 56.400 -0.345 0.000 0.757 258 E CB 1.681 31.231 29.700 -0.250 0.000 1.232 258 E HN 0.014 nan 8.360 nan 0.000 0.442 259 V N 1.884 121.590 119.914 -0.346 0.000 2.370 259 V HA 0.347 4.470 4.120 0.005 0.000 0.283 259 V C -0.567 175.520 176.094 -0.012 0.000 1.023 259 V CA -0.288 61.896 62.300 -0.193 0.000 0.857 259 V CB 1.670 33.357 31.823 -0.226 0.000 0.985 259 V HN 0.778 nan 8.190 nan 0.000 0.443 260 T N 4.151 118.809 114.554 0.174 0.000 2.770 260 T HA 0.268 4.621 4.350 0.005 0.000 0.283 260 T C -0.475 174.502 174.700 0.462 0.000 0.988 260 T CA -0.249 62.018 62.100 0.278 0.000 0.957 260 T CB 1.029 70.010 68.868 0.190 0.000 0.930 260 T HN 0.700 nan 8.240 nan 0.000 0.443 261 c N 5.313 124.197 118.600 0.473 0.000 2.251 261 c HA 0.710 5.283 4.570 0.005 0.000 0.323 261 c C -0.234 174.054 174.090 0.330 0.000 1.241 261 c CA -0.317 56.225 56.329 0.355 0.000 1.601 261 c CB -1.370 41.242 42.510 0.170 0.000 2.251 261 c HN 0.736 nan 8.230 nan 0.000 0.488 262 V N 7.143 127.288 119.914 0.384 0.000 2.459 262 V HA 0.576 4.699 4.120 0.005 0.000 0.295 262 V C -0.181 176.129 176.094 0.360 0.000 1.029 262 V CA -0.437 62.094 62.300 0.384 0.000 0.874 262 V CB 1.631 33.724 31.823 0.450 0.000 0.985 262 V HN 0.657 nan 8.190 nan 0.000 0.438 263 V N 5.406 125.508 119.914 0.314 0.000 2.555 263 V HA 0.721 4.844 4.120 0.005 0.000 0.302 263 V C -0.096 176.104 176.094 0.177 0.000 1.038 263 V CA -0.490 61.931 62.300 0.202 0.000 0.887 263 V CB 1.958 33.848 31.823 0.111 0.000 0.991 263 V HN 0.800 nan 8.190 nan 0.000 0.434 264 V N 0.160 120.169 119.914 0.159 0.000 3.155 264 V HA 0.775 4.898 4.120 0.005 0.000 0.313 264 V C -0.120 176.027 176.094 0.088 0.000 1.162 264 V CA -0.881 61.484 62.300 0.108 0.000 1.048 264 V CB 1.753 33.646 31.823 0.116 0.000 1.092 264 V HN 0.736 nan 8.190 nan 0.000 0.447 265 D N -0.589 119.854 120.400 0.072 0.000 2.800 265 D HA -0.131 4.513 4.640 0.005 0.000 0.232 265 D C -0.109 176.244 176.300 0.087 0.000 1.137 265 D CA 1.031 55.074 54.000 0.072 0.000 0.718 265 D CB -1.308 39.526 40.800 0.058 0.000 1.084 265 D HN 0.674 nan 8.370 nan 0.000 0.432 266 V N 0.586 120.577 119.914 0.129 0.000 2.555 266 V HA 0.176 4.299 4.120 0.005 0.000 0.286 266 V C 1.163 177.377 176.094 0.200 0.000 1.044 266 V CA -0.306 62.078 62.300 0.140 0.000 1.026 266 V CB 1.771 33.695 31.823 0.168 0.000 0.981 266 V HN 0.356 nan 8.190 nan 0.000 0.480 267 S N 2.838 118.627 115.700 0.148 0.000 2.626 267 S HA -0.113 4.360 4.470 0.005 0.000 0.303 267 S C 1.174 175.948 174.600 0.291 0.000 1.256 267 S CA 0.080 58.380 58.200 0.168 0.000 1.069 267 S CB -0.107 63.153 63.200 0.100 0.000 0.807 267 S HN 0.838 nan 8.310 nan 0.000 0.500 268 H N 3.474 122.652 119.070 0.180 0.000 2.524 268 H HA 0.082 4.641 4.556 0.005 0.000 0.282 268 H C 1.706 177.183 175.328 0.248 0.000 1.016 268 H CA 2.035 58.221 56.048 0.230 0.000 1.270 268 H CB 0.339 30.125 29.762 0.041 0.000 1.394 268 H HN 0.816 nan 8.280 nan 0.000 0.568 269 E N -0.938 119.374 120.200 0.186 0.000 2.140 269 E HA -0.020 4.333 4.350 0.005 0.000 0.191 269 E C 0.101 176.732 176.600 0.053 0.000 0.973 269 E CA 0.788 57.249 56.400 0.101 0.000 0.829 269 E CB 0.504 30.256 29.700 0.086 0.000 0.781 269 E HN 0.273 nan 8.360 nan 0.000 0.466 270 D N 0.273 120.705 120.400 0.052 0.000 2.502 270 D HA 0.091 4.734 4.640 0.005 0.000 0.301 270 D C -1.991 174.299 176.300 -0.017 0.000 1.202 270 D CA -1.876 52.127 54.000 0.005 0.000 0.878 270 D CB 0.978 41.781 40.800 0.005 0.000 1.062 270 D HN -0.113 nan 8.370 nan 0.000 0.499 271 P HA -0.097 nan 4.420 nan 0.000 0.242 271 P C -0.197 176.997 177.300 -0.176 0.000 1.197 271 P CA 0.198 63.176 63.100 -0.202 0.000 0.765 271 P CB 0.249 31.534 31.700 -0.692 0.000 0.936 272 Q N 0.545 120.274 119.800 -0.118 0.000 2.263 272 Q HA 0.251 4.594 4.340 0.005 0.000 0.270 272 Q C -0.445 175.505 176.000 -0.085 0.000 1.104 272 Q CA 0.097 55.847 55.803 -0.089 0.000 0.909 272 Q CB 0.844 29.544 28.738 -0.063 0.000 1.214 272 Q HN -0.001 nan 8.270 nan 0.000 0.400 273 V N 3.757 123.621 119.914 -0.084 0.000 2.555 273 V HA 0.350 4.473 4.120 0.005 0.000 0.302 273 V C -0.300 175.702 176.094 -0.154 0.000 1.038 273 V CA -0.714 61.491 62.300 -0.159 0.000 0.887 273 V CB 2.029 33.731 31.823 -0.203 0.000 0.991 273 V HN 0.583 nan 8.190 nan 0.000 0.434 274 K N 3.851 124.109 120.400 -0.236 0.000 2.323 274 K HA 0.608 4.931 4.320 0.005 0.000 0.259 274 K C -1.722 174.722 176.600 -0.260 0.000 0.947 274 K CA -0.422 55.784 56.287 -0.135 0.000 0.819 274 K CB 1.087 33.543 32.500 -0.074 0.000 1.109 274 K HN 0.468 nan 8.250 nan 0.000 0.429 275 F N 2.437 122.377 119.950 -0.017 0.000 2.469 275 F HA 0.417 4.947 4.527 0.005 0.000 0.332 275 F C 0.363 176.120 175.800 -0.071 0.000 1.103 275 F CA -0.734 57.224 58.000 -0.070 0.000 0.979 275 F CB 1.634 40.625 39.000 -0.016 0.000 1.137 275 F HN 0.390 nan 8.300 nan 0.000 0.463 276 N N 2.674 121.379 118.700 0.009 0.000 2.296 276 N HA 0.258 5.001 4.740 0.005 0.000 0.294 276 N C -1.733 173.589 175.510 -0.313 0.000 1.033 276 N CA -0.527 52.457 53.050 -0.110 0.000 0.839 276 N CB 2.057 40.513 38.487 -0.053 0.000 1.395 276 N HN 0.542 nan 8.380 nan 0.000 0.479 277 W N 1.594 122.657 121.300 -0.396 0.000 2.627 277 W HA 0.501 5.164 4.660 0.005 0.000 0.339 277 W C -0.634 175.505 176.519 -0.634 0.000 1.058 277 W CA -0.403 56.770 57.345 -0.287 0.000 1.223 277 W CB 1.028 30.444 29.460 -0.074 0.000 1.389 277 W HN 0.375 nan 8.180 nan 0.000 0.541 278 Y N 0.773 121.253 120.300 0.300 0.000 2.492 278 Y HA 0.605 5.158 4.550 0.005 0.000 0.346 278 Y C -0.548 175.400 175.900 0.080 0.000 0.997 278 Y CA -1.555 56.622 58.100 0.129 0.000 1.025 278 Y CB 1.534 40.017 38.460 0.038 0.000 1.263 278 Y HN -0.039 nan 8.280 nan 0.000 0.454 279 V N 2.646 122.625 119.914 0.108 0.000 2.349 279 V HA 0.287 4.410 4.120 0.005 0.000 0.284 279 V C -0.744 175.300 176.094 -0.083 0.000 1.014 279 V CA -0.973 61.245 62.300 -0.136 0.000 0.826 279 V CB 0.999 32.714 31.823 -0.181 0.000 1.009 279 V HN 0.921 nan 8.190 nan 0.000 0.431 280 D N 4.374 124.710 120.400 -0.108 0.000 2.800 280 D HA -0.174 4.469 4.640 0.005 0.000 0.232 280 D C 1.347 177.635 176.300 -0.021 0.000 1.137 280 D CA 1.916 55.875 54.000 -0.067 0.000 0.718 280 D CB -1.141 39.616 40.800 -0.072 0.000 1.084 280 D HN 1.366 nan 8.370 nan 0.000 0.432 281 G N -2.152 106.653 108.800 0.009 0.000 2.179 281 G HA2 -0.228 3.736 3.960 0.005 0.000 0.260 281 G HA3 -0.228 3.736 3.960 0.005 0.000 0.260 281 G C 0.423 175.374 174.900 0.086 0.000 0.977 281 G CA 0.913 46.006 45.100 -0.012 0.000 0.641 281 G HN 1.337 nan 8.290 nan 0.000 0.533 282 V N -2.637 117.360 119.914 0.138 0.000 2.581 282 V HA 0.885 5.008 4.120 0.005 0.000 0.303 282 V C 0.013 176.192 176.094 0.141 0.000 1.041 282 V CA 0.318 62.703 62.300 0.141 0.000 0.907 282 V CB 1.553 33.416 31.823 0.066 0.000 0.994 282 V HN 2.072 nan 8.190 nan 0.000 0.442 283 Q N 2.027 121.849 119.800 0.037 0.000 2.187 283 Q HA -0.094 4.250 4.340 0.005 0.000 0.273 283 Q C -0.455 175.316 176.000 -0.381 0.000 1.140 283 Q CA 0.627 56.338 55.803 -0.153 0.000 0.598 283 Q CB -2.334 26.374 28.738 -0.050 0.000 0.997 283 Q HN 0.935 nan 8.270 nan 0.000 0.361 284 V N 0.033 119.702 119.914 -0.408 0.000 2.407 284 V HA -0.187 3.936 4.120 0.005 0.000 0.248 284 V C 1.156 177.125 176.094 -0.207 0.000 1.055 284 V CA 1.966 64.120 62.300 -0.242 0.000 1.049 284 V CB -1.045 30.767 31.823 -0.018 0.000 0.662 284 V HN 0.742 nan 8.190 nan 0.000 0.455 285 H N 2.150 121.229 119.070 0.015 0.000 3.412 285 H HA 0.132 4.691 4.556 0.005 0.000 0.240 285 H C 0.819 176.151 175.328 0.006 0.000 1.213 285 H CA -0.007 56.052 56.048 0.018 0.000 1.497 285 H CB -1.173 28.606 29.762 0.029 0.000 1.619 285 H HN 0.616 nan 8.280 nan 0.000 0.508 286 N N 2.423 121.183 118.700 0.101 0.000 1.691 286 N HA -0.197 4.546 4.740 0.005 0.000 0.344 286 N C -0.258 175.293 175.510 0.069 0.000 1.264 286 N CA 0.600 53.697 53.050 0.079 0.000 0.780 286 N CB 0.477 39.013 38.487 0.082 0.000 1.003 286 N HN 0.625 nan 8.380 nan 0.000 0.515 287 A N 3.781 126.629 122.820 0.047 0.000 3.907 287 A HA 0.381 4.704 4.320 0.005 0.000 0.166 287 A C 0.645 178.225 177.584 -0.006 0.000 0.948 287 A CA -0.051 52.000 52.037 0.023 0.000 1.077 287 A CB 0.089 19.097 19.000 0.012 0.000 1.553 287 A HN 0.771 nan 8.150 nan 0.000 0.740 288 K N -0.500 119.874 120.400 -0.043 0.000 2.094 288 K HA 0.206 4.529 4.320 0.005 0.000 0.220 288 K C 0.135 176.668 176.600 -0.111 0.000 0.919 288 K CA 1.255 57.495 56.287 -0.078 0.000 1.034 288 K CB -1.373 31.064 32.500 -0.106 0.000 0.810 288 K HN 0.795 nan 8.250 nan 0.000 0.603 289 T N 0.484 114.904 114.554 -0.223 0.000 0.541 289 T HA -0.142 4.211 4.350 0.005 0.000 0.774 289 T C -0.429 174.189 174.700 -0.136 0.000 0.992 289 T CA 0.798 62.742 62.100 -0.261 0.000 4.077 289 T CB -0.425 68.360 68.868 -0.137 0.000 2.303 289 T HN 0.763 nan 8.240 nan 0.000 0.398 290 K N 1.433 121.766 120.400 -0.112 0.000 2.426 290 K HA 0.333 4.656 4.320 0.005 0.000 0.332 290 K C -3.504 173.047 176.600 -0.082 0.000 1.275 290 K CA -1.048 55.194 56.287 -0.075 0.000 1.121 290 K CB 1.467 33.919 32.500 -0.080 0.000 1.395 290 K HN 0.358 nan 8.250 nan 0.000 0.468 291 P HA 0.569 nan 4.420 nan 0.000 0.310 291 P C -0.254 177.048 177.300 0.003 0.000 1.309 291 P CA -0.378 62.684 63.100 -0.062 0.000 0.769 291 P CB 0.998 32.696 31.700 -0.004 0.000 1.327 292 R N -1.692 118.834 120.500 0.043 0.000 4.933 292 R HA 0.399 4.742 4.340 0.005 0.000 0.075 292 R C -0.544 175.803 176.300 0.079 0.000 0.685 292 R CA -0.456 55.676 56.100 0.053 0.000 1.394 292 R CB 0.311 30.638 30.300 0.045 0.000 1.458 292 R HN 0.433 nan 8.270 nan 0.000 0.400 293 E N 0.820 121.089 120.200 0.115 0.000 6.225 293 E HA -0.106 4.247 4.350 0.005 0.000 0.553 293 E C -2.105 174.613 176.600 0.198 0.000 1.382 293 E CA 0.386 56.877 56.400 0.150 0.000 3.022 293 E CB -0.085 29.666 29.700 0.086 0.000 0.794 293 E HN 0.408 nan 8.360 nan 0.000 0.262 294 Q N 1.109 121.093 119.800 0.307 0.000 2.960 294 Q HA 0.161 4.504 4.340 0.005 0.000 0.206 294 Q C -1.349 174.951 176.000 0.500 0.000 0.959 294 Q CA -0.596 55.413 55.803 0.343 0.000 1.181 294 Q CB 0.725 29.654 28.738 0.318 0.000 1.778 294 Q HN 0.530 nan 8.270 nan 0.000 0.567 295 Q N 2.167 122.161 119.800 0.323 0.000 2.327 295 Q HA 0.354 4.697 4.340 0.005 0.000 0.254 295 Q C -1.310 174.674 176.000 -0.028 0.000 0.952 295 Q CA 0.233 56.087 55.803 0.085 0.000 0.884 295 Q CB 0.626 29.350 28.738 -0.023 0.000 1.224 295 Q HN 0.655 nan 8.270 nan 0.000 0.422 296 Y N 1.440 121.685 120.300 -0.093 0.000 3.304 296 Y HA 0.146 4.699 4.550 0.005 0.000 0.302 296 Y C 1.492 177.327 175.900 -0.108 0.000 1.660 296 Y CA 0.056 58.120 58.100 -0.061 0.000 0.779 296 Y CB -0.370 38.080 38.460 -0.018 0.000 1.242 296 Y HN 0.826 nan 8.280 nan 0.000 0.741 297 N N 0.831 119.603 118.700 0.119 0.000 1.997 297 N HA -0.173 4.570 4.740 0.005 0.000 0.198 297 N C 0.732 176.161 175.510 -0.135 0.000 1.063 297 N CA 2.308 55.354 53.050 -0.007 0.000 0.860 297 N CB -0.889 37.611 38.487 0.020 0.000 1.063 297 N HN 0.326 nan 8.380 nan 0.000 0.424 298 S N -3.342 112.254 115.700 -0.172 0.000 3.082 298 S HA 0.342 4.815 4.470 0.005 0.000 0.253 298 S C -0.016 174.386 174.600 -0.331 0.000 0.961 298 S CA -0.181 57.801 58.200 -0.363 0.000 1.129 298 S CB -0.539 62.543 63.200 -0.197 0.000 1.083 298 S HN 0.722 nan 8.310 nan 0.000 0.605 299 T N -1.663 112.809 114.554 -0.138 0.000 2.654 299 T HA 0.762 5.115 4.350 0.005 0.000 0.289 299 T C -1.550 173.193 174.700 0.072 0.000 1.062 299 T CA -0.655 61.498 62.100 0.087 0.000 1.041 299 T CB 0.920 69.845 68.868 0.094 0.000 1.417 299 T HN 0.080 nan 8.240 nan 0.000 0.510 300 Y N -0.318 120.138 120.300 0.259 0.000 2.562 300 Y HA 0.786 5.339 4.550 0.005 0.000 0.343 300 Y C 0.396 176.381 175.900 0.141 0.000 1.025 300 Y CA -1.102 57.137 58.100 0.232 0.000 1.082 300 Y CB 2.095 40.646 38.460 0.152 0.000 1.264 300 Y HN 0.786 nan 8.280 nan 0.000 0.478 301 R N 1.477 122.192 120.500 0.357 0.000 2.575 301 R HA 0.805 5.148 4.340 0.005 0.000 0.293 301 R C -2.422 174.024 176.300 0.244 0.000 0.983 301 R CA -0.600 55.596 56.100 0.159 0.000 0.887 301 R CB 1.406 31.629 30.300 -0.129 0.000 1.184 301 R HN 0.540 nan 8.270 nan 0.000 0.445 302 V N 4.140 124.197 119.914 0.237 0.000 2.656 302 V HA 0.548 4.671 4.120 0.005 0.000 0.307 302 V C -0.677 175.602 176.094 0.308 0.000 1.051 302 V CA -0.852 61.619 62.300 0.285 0.000 0.893 302 V CB 1.989 34.023 31.823 0.351 0.000 0.999 302 V HN 0.502 nan 8.190 nan 0.000 0.426 303 V N 2.509 122.532 119.914 0.181 0.000 2.588 303 V HA 0.676 4.799 4.120 0.005 0.000 0.304 303 V C -0.171 175.851 176.094 -0.121 0.000 1.042 303 V CA -0.314 62.035 62.300 0.082 0.000 0.877 303 V CB 2.075 33.948 31.823 0.083 0.000 0.996 303 V HN 0.903 nan 8.190 nan 0.000 0.425 304 S N 3.364 118.905 115.700 -0.264 0.000 2.502 304 S HA 0.811 5.285 4.470 0.005 0.000 0.304 304 S C -1.054 173.554 174.600 0.015 0.000 1.097 304 S CA -0.438 57.579 58.200 -0.304 0.000 1.045 304 S CB 1.609 64.316 63.200 -0.822 0.000 1.019 304 S HN 0.495 nan 8.310 nan 0.000 0.481 305 V N 5.343 125.205 119.914 -0.086 0.000 2.487 305 V HA 0.580 4.703 4.120 0.005 0.000 0.298 305 V C -0.740 175.119 176.094 -0.391 0.000 1.028 305 V CA -0.803 61.400 62.300 -0.162 0.000 0.860 305 V CB 1.419 33.163 31.823 -0.132 0.000 0.991 305 V HN 0.791 nan 8.190 nan 0.000 0.427 306 L N 4.600 125.437 121.223 -0.644 0.000 2.298 306 L HA 0.625 4.968 4.340 0.005 0.000 0.284 306 L C 0.330 176.910 176.870 -0.483 0.000 1.013 306 L CA 0.475 54.843 54.840 -0.786 0.000 0.824 306 L CB 1.731 42.926 42.059 -1.441 0.000 1.221 306 L HN 0.698 nan 8.230 nan 0.000 0.418 307 T N 4.918 119.272 114.554 -0.334 0.000 2.870 307 T HA 0.459 4.812 4.350 0.005 0.000 0.300 307 T C -0.082 174.489 174.700 -0.215 0.000 0.989 307 T CA 0.000 61.952 62.100 -0.248 0.000 1.139 307 T CB 0.588 69.357 68.868 -0.166 0.000 0.920 307 T HN 0.573 nan 8.240 nan 0.000 0.537 308 V N 2.134 121.904 119.914 -0.241 0.000 2.769 308 V HA 0.709 4.833 4.120 0.005 0.000 0.312 308 V C -0.499 175.547 176.094 -0.079 0.000 1.058 308 V CA -1.338 60.878 62.300 -0.140 0.000 0.952 308 V CB 1.341 32.968 31.823 -0.327 0.000 1.019 308 V HN 0.496 nan 8.190 nan 0.000 0.445 309 L N 2.927 124.196 121.223 0.077 0.000 2.349 309 L HA 0.446 4.789 4.340 0.005 0.000 0.275 309 L C 1.366 178.326 176.870 0.151 0.000 1.115 309 L CA 0.426 55.344 54.840 0.129 0.000 0.820 309 L CB 0.279 42.434 42.059 0.160 0.000 1.135 309 L HN 0.830 nan 8.230 nan 0.000 0.445 310 H N 0.586 119.707 119.070 0.084 0.000 2.265 310 H HA -0.174 4.385 4.556 0.005 0.000 0.293 310 H C 1.539 176.969 175.328 0.169 0.000 1.089 310 H CA 1.935 58.049 56.048 0.110 0.000 1.244 310 H CB 0.097 29.906 29.762 0.078 0.000 1.355 310 H HN 0.536 nan 8.280 nan 0.000 0.485 311 Q N 0.345 120.310 119.800 0.276 0.000 2.226 311 Q HA -0.110 4.233 4.340 0.005 0.000 0.204 311 Q C 1.892 177.999 176.000 0.179 0.000 0.975 311 Q CA 0.786 56.707 55.803 0.196 0.000 0.866 311 Q CB -0.259 28.561 28.738 0.138 0.000 0.915 311 Q HN 0.458 nan 8.270 nan 0.000 0.440 312 N N -0.072 118.753 118.700 0.209 0.000 2.084 312 N HA -0.162 4.581 4.740 0.005 0.000 0.190 312 N C 1.214 176.877 175.510 0.256 0.000 1.030 312 N CA 0.942 54.118 53.050 0.210 0.000 0.849 312 N CB -0.450 38.200 38.487 0.273 0.000 1.012 312 N HN 0.416 nan 8.380 nan 0.000 0.423 313 W N 1.524 122.920 121.300 0.160 0.000 2.379 313 W HA -0.056 4.607 4.660 0.005 0.000 0.307 313 W C 1.372 177.941 176.519 0.083 0.000 1.200 313 W CA 0.798 58.229 57.345 0.142 0.000 1.297 313 W CB -0.379 29.089 29.460 0.013 0.000 1.140 313 W HN 0.044 nan 8.180 nan 0.000 0.507 314 L N 0.511 121.838 121.223 0.173 0.000 2.275 314 L HA -0.170 4.173 4.340 0.005 0.000 0.215 314 L C 1.303 178.166 176.870 -0.013 0.000 1.119 314 L CA 1.101 55.976 54.840 0.059 0.000 0.790 314 L CB -0.779 41.356 42.059 0.126 0.000 0.919 314 L HN -0.215 nan 8.230 nan 0.000 0.443 315 D N 0.224 120.627 120.400 0.004 0.000 2.325 315 D HA 0.104 4.747 4.640 0.005 0.000 0.225 315 D C 1.410 177.671 176.300 -0.065 0.000 1.096 315 D CA 0.744 54.738 54.000 -0.010 0.000 0.844 315 D CB 0.445 41.258 40.800 0.023 0.000 0.925 315 D HN 0.317 nan 8.370 nan 0.000 0.513 316 G N 1.618 110.322 108.800 -0.159 0.000 2.176 316 G HA2 -0.313 3.650 3.960 0.005 0.000 0.252 316 G HA3 -0.313 3.650 3.960 0.005 0.000 0.252 316 G C 0.264 175.058 174.900 -0.177 0.000 1.024 316 G CA -0.098 44.872 45.100 -0.216 0.000 0.755 316 G HN 0.259 nan 8.290 nan 0.000 0.507 317 K N 0.297 120.612 120.400 -0.140 0.000 2.270 317 K HA 0.311 4.634 4.320 0.005 0.000 0.276 317 K C 0.447 176.917 176.600 -0.216 0.000 1.023 317 K CA -0.127 56.062 56.287 -0.164 0.000 0.955 317 K CB 0.955 33.349 32.500 -0.177 0.000 0.975 317 K HN 0.436 nan 8.250 nan 0.000 0.471 318 E N 1.835 121.902 120.200 -0.222 0.000 2.249 318 E HA 0.139 4.492 4.350 0.005 0.000 0.280 318 E C -1.192 175.276 176.600 -0.221 0.000 1.016 318 E CA -0.416 55.916 56.400 -0.113 0.000 0.830 318 E CB 0.745 30.416 29.700 -0.047 0.000 1.081 318 E HN 0.306 nan 8.360 nan 0.000 0.395 319 Y N 2.057 122.475 120.300 0.196 0.000 2.334 319 Y HA 0.249 4.802 4.550 0.005 0.000 0.336 319 Y C 0.217 176.295 175.900 0.297 0.000 0.960 319 Y CA -0.629 57.657 58.100 0.311 0.000 1.164 319 Y CB 1.206 39.908 38.460 0.405 0.000 1.155 319 Y HN 0.260 nan 8.280 nan 0.000 0.478 320 K N 3.255 123.888 120.400 0.388 0.000 2.206 320 K HA 0.620 4.943 4.320 0.005 0.000 0.264 320 K C -1.377 175.320 176.600 0.161 0.000 0.967 320 K CA -0.568 55.873 56.287 0.255 0.000 0.844 320 K CB 1.134 33.755 32.500 0.201 0.000 1.099 320 K HN 0.796 nan 8.250 nan 0.000 0.441 321 c N 5.210 123.742 118.600 -0.113 0.000 2.298 321 c HA 0.478 5.051 4.570 0.005 0.000 0.323 321 c C -0.752 173.206 174.090 -0.220 0.000 1.284 321 c CA -0.648 55.373 56.329 -0.513 0.000 1.577 321 c CB -0.101 41.996 42.510 -0.688 0.000 2.249 321 c HN 0.970 nan 8.230 nan 0.000 0.497 322 K N 5.047 125.350 120.400 -0.160 0.000 2.244 322 K HA 0.746 5.069 4.320 0.005 0.000 0.260 322 K C -1.463 175.037 176.600 -0.167 0.000 0.951 322 K CA -0.450 55.795 56.287 -0.070 0.000 0.826 322 K CB 1.430 33.997 32.500 0.112 0.000 1.108 322 K HN 0.603 nan 8.250 nan 0.000 0.433 323 V N 3.030 122.817 119.914 -0.213 0.000 2.444 323 V HA 0.350 4.473 4.120 0.005 0.000 0.294 323 V C -0.828 175.110 176.094 -0.260 0.000 1.022 323 V CA -0.709 61.374 62.300 -0.361 0.000 0.850 323 V CB 1.807 33.397 31.823 -0.388 0.000 0.992 323 V HN 0.825 nan 8.190 nan 0.000 0.426 324 S N 4.061 119.601 115.700 -0.267 0.000 2.503 324 S HA 0.715 5.188 4.470 0.005 0.000 0.301 324 S C -0.654 173.847 174.600 -0.164 0.000 1.087 324 S CA -0.769 57.330 58.200 -0.168 0.000 1.042 324 S CB 1.756 64.889 63.200 -0.110 0.000 1.043 324 S HN 0.848 nan 8.310 nan 0.000 0.489 325 N N 0.271 118.903 118.700 -0.113 0.000 2.371 325 N HA 0.274 5.017 4.740 0.005 0.000 0.280 325 N C 0.242 175.717 175.510 -0.058 0.000 1.084 325 N CA -0.576 52.421 53.050 -0.088 0.000 0.892 325 N CB 1.030 39.467 38.487 -0.084 0.000 1.653 325 N HN 0.372 nan 8.380 nan 0.000 0.480 326 K N 1.190 121.563 120.400 -0.044 0.000 2.147 326 K HA -0.027 4.296 4.320 0.005 0.000 0.205 326 K C 0.780 177.367 176.600 -0.022 0.000 1.049 326 K CA 1.346 57.615 56.287 -0.030 0.000 0.936 326 K CB -0.000 32.486 32.500 -0.023 0.000 0.722 326 K HN 0.514 nan 8.250 nan 0.000 0.446 327 A N 1.337 124.145 122.820 -0.019 0.000 2.416 327 A HA 0.159 4.482 4.320 0.005 0.000 0.252 327 A C -0.112 177.463 177.584 -0.015 0.000 1.353 327 A CA -0.004 52.027 52.037 -0.009 0.000 0.996 327 A CB -0.300 18.703 19.000 0.006 0.000 0.961 327 A HN 0.142 nan 8.150 nan 0.000 0.523 328 L N -1.440 119.767 121.223 -0.027 0.000 2.422 328 L HA 0.587 4.930 4.340 0.005 0.000 0.264 328 L C -2.090 174.760 176.870 -0.033 0.000 0.984 328 L CA -1.533 53.287 54.840 -0.033 0.000 0.819 328 L CB 1.752 43.781 42.059 -0.050 0.000 1.330 328 L HN 0.032 nan 8.230 nan 0.000 0.410 329 P HA 0.105 nan 4.420 nan 0.000 0.210 329 P C -0.961 176.318 177.300 -0.034 0.000 1.191 329 P CA 1.165 64.248 63.100 -0.029 0.000 0.917 329 P CB 0.180 31.863 31.700 -0.028 0.000 0.778 330 A N -1.301 121.494 122.820 -0.041 0.000 2.380 330 A HA 0.631 4.954 4.320 0.005 0.000 0.315 330 A C -2.675 174.873 177.584 -0.060 0.000 1.101 330 A CA -1.783 50.226 52.037 -0.046 0.000 0.771 330 A CB 0.156 19.130 19.000 -0.044 0.000 1.287 330 A HN -0.055 nan 8.150 nan 0.000 0.436 331 P HA 0.222 nan 4.420 nan 0.000 0.267 331 P C -0.832 176.415 177.300 -0.090 0.000 1.200 331 P CA 0.351 63.401 63.100 -0.082 0.000 0.772 331 P CB 0.311 31.969 31.700 -0.070 0.000 0.855 332 I N 2.396 122.899 120.570 -0.112 0.000 2.331 332 I HA 0.220 4.393 4.170 0.005 0.000 0.292 332 I C 0.718 176.765 176.117 -0.117 0.000 0.998 332 I CA -0.237 60.994 61.300 -0.116 0.000 1.267 332 I CB 0.888 38.807 38.000 -0.135 0.000 1.386 332 I HN 0.255 nan 8.210 nan 0.000 0.476 333 E N 6.367 126.506 120.200 -0.102 0.000 2.195 333 E HA 0.515 4.868 4.350 0.005 0.000 0.271 333 E C -1.023 175.524 176.600 -0.088 0.000 0.923 333 E CA -1.029 55.316 56.400 -0.092 0.000 0.790 333 E CB 2.075 31.725 29.700 -0.083 0.000 1.155 333 E HN 0.279 nan 8.360 nan 0.000 0.402 334 K N 1.573 121.927 120.400 -0.077 0.000 2.501 334 K HA 0.429 4.753 4.320 0.005 0.000 0.252 334 K C -0.856 175.743 176.600 -0.001 0.000 0.934 334 K CA -0.629 55.623 56.287 -0.058 0.000 0.797 334 K CB 2.161 34.608 32.500 -0.088 0.000 1.270 334 K HN 0.735 nan 8.250 nan 0.000 0.431 335 T N -0.640 113.932 114.554 0.031 0.000 2.900 335 T HA 0.781 5.134 4.350 0.005 0.000 0.295 335 T C -0.281 174.496 174.700 0.127 0.000 1.044 335 T CA -0.813 61.344 62.100 0.095 0.000 0.995 335 T CB 1.539 70.444 68.868 0.061 0.000 1.072 335 T HN 0.558 nan 8.240 nan 0.000 0.473 336 I N 1.607 122.311 120.570 0.223 0.000 2.827 336 I HA 0.673 4.846 4.170 0.005 0.000 0.298 336 I C -1.059 175.237 176.117 0.298 0.000 1.235 336 I CA -0.366 61.084 61.300 0.250 0.000 1.021 336 I CB 2.130 40.308 38.000 0.297 0.000 1.259 336 I HN 1.199 nan 8.210 nan 0.000 0.427 337 S N 4.901 120.676 115.700 0.126 0.000 2.672 337 S HA 0.458 4.931 4.470 0.005 0.000 0.271 337 S C -1.043 173.309 174.600 -0.414 0.000 1.171 337 S CA -0.981 57.067 58.200 -0.253 0.000 0.817 337 S CB 1.621 64.709 63.200 -0.186 0.000 1.150 337 S HN 0.727 nan 8.310 nan 0.000 0.478 338 K N 0.573 120.454 120.400 -0.864 0.000 2.355 338 K HA 0.546 4.869 4.320 0.005 0.000 0.270 338 K C 0.394 176.887 176.600 -0.178 0.000 1.003 338 K CA -0.027 55.980 56.287 -0.467 0.000 0.957 338 K CB 0.360 32.498 32.500 -0.604 0.000 0.939 338 K HN 0.874 nan 8.250 nan 0.000 0.482 339 A N 3.940 126.723 122.820 -0.063 0.000 2.540 339 A HA 0.063 4.386 4.320 0.005 0.000 0.239 339 A C -0.461 177.166 177.584 0.072 0.000 1.061 339 A CA 0.138 52.181 52.037 0.009 0.000 0.758 339 A CB 0.069 19.062 19.000 -0.013 0.000 0.991 339 A HN 0.768 nan 8.150 nan 0.000 0.502 340 K N 0.889 121.362 120.400 0.121 0.000 2.237 340 K HA 0.547 4.870 4.320 0.005 0.000 0.270 340 K C 0.519 177.282 176.600 0.272 0.000 1.015 340 K CA 0.799 57.169 56.287 0.137 0.000 0.949 340 K CB 0.829 33.374 32.500 0.075 0.000 0.976 340 K HN 1.325 nan 8.250 nan 0.000 0.472 341 G N 0.652 109.573 108.800 0.200 0.000 2.347 341 G HA2 -0.075 3.888 3.960 0.005 0.000 0.477 341 G HA3 -0.075 3.888 3.960 0.005 0.000 0.477 341 G C -1.768 173.218 174.900 0.145 0.000 1.349 341 G CA -1.012 44.156 45.100 0.114 0.000 1.000 341 G HN 0.306 nan 8.290 nan 0.000 0.605 342 Q N 0.263 120.077 119.800 0.023 0.000 2.267 342 Q HA 0.443 4.787 4.340 0.005 0.000 0.255 342 Q C -2.211 173.911 176.000 0.203 0.000 0.923 342 Q CA -1.520 54.336 55.803 0.088 0.000 0.925 342 Q CB 1.116 29.871 28.738 0.029 0.000 1.195 342 Q HN 0.320 nan 8.270 nan 0.000 0.417 343 P HA 0.072 nan 4.420 nan 0.000 0.266 343 P C -0.453 177.012 177.300 0.275 0.000 1.195 343 P CA 0.285 63.587 63.100 0.335 0.000 0.768 343 P CB 0.688 32.535 31.700 0.244 0.000 0.838 344 R N 2.043 122.742 120.500 0.332 0.000 2.599 344 R HA 0.293 4.636 4.340 0.005 0.000 0.295 344 R C -0.138 176.272 176.300 0.183 0.000 0.963 344 R CA -0.854 55.374 56.100 0.214 0.000 0.883 344 R CB 1.984 32.397 30.300 0.189 0.000 1.171 344 R HN 0.528 nan 8.270 nan 0.000 0.450 345 E N 4.807 125.081 120.200 0.124 0.000 2.324 345 E HA 0.131 4.484 4.350 0.005 0.000 0.271 345 E C -1.926 174.688 176.600 0.024 0.000 1.028 345 E CA -1.696 54.751 56.400 0.078 0.000 0.890 345 E CB 0.815 30.559 29.700 0.074 0.000 1.004 345 E HN 0.182 nan 8.360 nan 0.000 0.431 346 P HA 0.002 nan 4.420 nan 0.000 0.276 346 P C -1.262 175.983 177.300 -0.091 0.000 1.230 346 P CA 0.132 63.205 63.100 -0.045 0.000 0.776 346 P CB 0.681 32.230 31.700 -0.252 0.000 0.888 347 Q N 1.369 121.113 119.800 -0.094 0.000 2.314 347 Q HA 0.440 4.783 4.340 0.005 0.000 0.259 347 Q C -0.564 175.139 176.000 -0.495 0.000 0.951 347 Q CA -0.879 54.742 55.803 -0.302 0.000 0.909 347 Q CB 1.599 30.208 28.738 -0.214 0.000 1.236 347 Q HN 0.255 nan 8.270 nan 0.000 0.444 348 V N 3.604 123.145 119.914 -0.620 0.000 2.417 348 V HA 0.454 4.577 4.120 0.005 0.000 0.291 348 V C -1.073 174.648 176.094 -0.621 0.000 1.024 348 V CA -0.763 61.236 62.300 -0.503 0.000 0.861 348 V CB 0.406 32.035 31.823 -0.323 0.000 0.985 348 V HN 0.604 nan 8.190 nan 0.000 0.436 349 Y N 1.462 121.745 120.300 -0.029 0.000 2.421 349 Y HA 0.593 5.146 4.550 0.006 0.000 0.339 349 Y C 0.480 176.403 175.900 0.039 0.000 0.996 349 Y CA -1.024 57.081 58.100 0.009 0.000 1.046 349 Y CB 2.176 40.648 38.460 0.020 0.000 1.226 349 Y HN 0.702 nan 8.280 nan 0.000 0.445 350 T N 1.540 116.229 114.554 0.224 0.000 2.875 350 T HA 0.830 5.183 4.350 0.005 0.000 0.284 350 T C -0.752 174.079 174.700 0.219 0.000 0.995 350 T CA -0.755 61.475 62.100 0.217 0.000 1.060 350 T CB 0.840 69.838 68.868 0.218 0.000 0.967 350 T HN 0.518 nan 8.240 nan 0.000 0.476 351 L N 4.015 125.363 121.223 0.209 0.000 2.376 351 L HA 0.488 4.831 4.340 0.005 0.000 0.275 351 L C -2.244 174.674 176.870 0.079 0.000 0.987 351 L CA -2.499 52.430 54.840 0.149 0.000 0.828 351 L CB 2.367 44.517 42.059 0.152 0.000 1.249 351 L HN 0.502 nan 8.230 nan 0.000 0.409 352 P HA 0.195 nan 4.420 nan 0.000 0.273 352 P C -2.643 174.581 177.300 -0.127 0.000 1.250 352 P CA -1.202 61.882 63.100 -0.026 0.000 0.793 352 P CB -0.188 31.642 31.700 0.217 0.000 1.011 353 P HA 0.030 nan 4.420 nan 0.000 0.274 353 P C 0.195 177.439 177.300 -0.093 0.000 1.231 353 P CA 0.009 62.966 63.100 -0.238 0.000 0.790 353 P CB 0.390 31.854 31.700 -0.394 0.000 0.951 354 S N 1.290 116.948 115.700 -0.069 0.000 2.568 354 S HA 0.031 4.504 4.470 0.005 0.000 0.282 354 S C 1.591 176.187 174.600 -0.008 0.000 1.338 354 S CA -0.296 57.888 58.200 -0.026 0.000 1.045 354 S CB 0.004 63.185 63.200 -0.031 0.000 0.873 354 S HN 0.313 nan 8.310 nan 0.000 0.516 355 R N 2.197 122.707 120.500 0.017 0.000 2.120 355 R HA -0.104 4.239 4.340 0.005 0.000 0.234 355 R C 1.879 178.188 176.300 0.016 0.000 1.123 355 R CA 1.872 57.990 56.100 0.030 0.000 0.975 355 R CB -0.187 30.135 30.300 0.036 0.000 0.866 355 R HN 0.755 nan 8.270 nan 0.000 0.446 356 E N 0.151 120.352 120.200 0.002 0.000 2.268 356 E HA -0.186 4.167 4.350 0.005 0.000 0.195 356 E C 1.570 178.163 176.600 -0.011 0.000 0.995 356 E CA 0.668 57.066 56.400 -0.003 0.000 0.836 356 E CB 0.059 29.754 29.700 -0.008 0.000 0.763 356 E HN 0.367 nan 8.360 nan 0.000 0.491 357 E N 0.219 120.405 120.200 -0.023 0.000 2.435 357 E HA -0.093 4.260 4.350 0.005 0.000 0.195 357 E C 1.454 178.038 176.600 -0.028 0.000 1.029 357 E CA 0.177 56.554 56.400 -0.038 0.000 0.865 357 E CB 0.223 29.881 29.700 -0.070 0.000 0.833 357 E HN 0.142 nan 8.360 nan 0.000 0.510 358 M N 0.466 120.064 119.600 -0.003 0.000 2.446 358 M HA -0.087 4.396 4.480 0.005 0.000 0.263 358 M C 2.207 178.519 176.300 0.020 0.000 1.066 358 M CA 1.307 56.621 55.300 0.023 0.000 1.087 358 M CB -1.219 31.414 32.600 0.055 0.000 1.406 358 M HN 0.143 nan 8.290 nan 0.000 0.459 359 T N -2.452 112.107 114.554 0.008 0.000 3.085 359 T HA 0.019 4.373 4.350 0.005 0.000 0.263 359 T C 0.989 175.690 174.700 0.002 0.000 1.127 359 T CA 0.326 62.430 62.100 0.007 0.000 1.103 359 T CB 0.221 69.090 68.868 0.003 0.000 0.921 359 T HN 0.082 nan 8.240 nan 0.000 0.510 360 K N 1.644 122.040 120.400 -0.007 0.000 2.098 360 K HA 0.337 4.660 4.320 0.005 0.000 0.244 360 K C 0.778 177.374 176.600 -0.007 0.000 1.014 360 K CA -0.390 55.889 56.287 -0.014 0.000 0.917 360 K CB 0.523 33.005 32.500 -0.030 0.000 1.072 360 K HN 0.238 nan 8.250 nan 0.000 0.477 361 N N 0.206 118.900 118.700 -0.010 0.000 2.446 361 N HA -0.067 4.676 4.740 0.005 0.000 0.179 361 N C -0.209 175.295 175.510 -0.010 0.000 1.054 361 N CA 0.424 53.473 53.050 -0.002 0.000 0.905 361 N CB 0.429 38.915 38.487 -0.002 0.000 0.973 361 N HN 0.313 nan 8.380 nan 0.000 0.448 362 Q N 1.114 120.895 119.800 -0.033 0.000 2.347 362 Q HA 0.411 4.754 4.340 0.005 0.000 0.271 362 Q C -0.968 174.972 176.000 -0.100 0.000 1.064 362 Q CA -0.671 55.096 55.803 -0.061 0.000 0.800 362 Q CB 3.151 31.851 28.738 -0.065 0.000 1.304 362 Q HN -0.037 nan 8.270 nan 0.000 0.438 363 V N -1.291 118.529 119.914 -0.157 0.000 3.096 363 V HA 0.728 4.851 4.120 0.005 0.000 0.319 363 V C -0.317 175.585 176.094 -0.320 0.000 1.103 363 V CA -0.726 61.432 62.300 -0.237 0.000 1.016 363 V CB 2.068 33.699 31.823 -0.321 0.000 1.090 363 V HN 0.663 nan 8.190 nan 0.000 0.449 364 S N 2.460 117.960 115.700 -0.333 0.000 2.433 364 S HA 0.686 5.159 4.470 0.005 0.000 0.310 364 S C -0.496 173.850 174.600 -0.424 0.000 1.097 364 S CA -0.449 57.550 58.200 -0.335 0.000 1.103 364 S CB 0.645 63.718 63.200 -0.212 0.000 0.992 364 S HN 0.631 nan 8.310 nan 0.000 0.469 365 L N 3.389 124.298 121.223 -0.523 0.000 2.265 365 L HA 0.438 4.781 4.340 0.005 0.000 0.289 365 L C 0.159 176.901 176.870 -0.213 0.000 1.033 365 L CA -0.395 54.144 54.840 -0.502 0.000 0.814 365 L CB 1.088 42.695 42.059 -0.754 0.000 1.203 365 L HN 0.467 nan 8.230 nan 0.000 0.423 366 T N 1.892 116.472 114.554 0.043 0.000 2.795 366 T HA 0.249 4.603 4.350 0.005 0.000 0.282 366 T C -0.606 174.346 174.700 0.419 0.000 0.980 366 T CA -0.281 61.976 62.100 0.262 0.000 1.012 366 T CB 1.341 70.328 68.868 0.198 0.000 0.936 366 T HN 0.619 nan 8.240 nan 0.000 0.457 367 c N 5.918 124.810 118.600 0.487 0.000 2.319 367 c HA 0.774 5.348 4.570 0.005 0.000 0.323 367 c C -0.526 173.674 174.090 0.183 0.000 1.277 367 c CA -0.949 55.520 56.329 0.234 0.000 1.517 367 c CB -0.992 41.476 42.510 -0.071 0.000 2.206 367 c HN 0.844 nan 8.230 nan 0.000 0.486 368 L N 7.625 128.910 121.223 0.103 0.000 2.307 368 L HA 0.815 5.158 4.340 0.005 0.000 0.284 368 L C -0.830 175.999 176.870 -0.068 0.000 1.023 368 L CA 0.102 54.891 54.840 -0.085 0.000 0.810 368 L CB 1.665 43.694 42.059 -0.050 0.000 1.231 368 L HN 0.521 nan 8.230 nan 0.000 0.423 369 V N 5.587 125.466 119.914 -0.057 0.000 2.443 369 V HA 0.611 4.734 4.120 0.005 0.000 0.293 369 V C -0.378 175.879 176.094 0.272 0.000 1.021 369 V CA -0.629 61.692 62.300 0.036 0.000 0.848 369 V CB 1.270 33.070 31.823 -0.039 0.000 0.998 369 V HN 0.902 nan 8.190 nan 0.000 0.424 370 K N 2.121 122.659 120.400 0.231 0.000 2.466 370 K HA 0.853 5.177 4.320 0.005 0.000 0.260 370 K C 0.619 177.328 176.600 0.182 0.000 1.011 370 K CA -0.360 56.067 56.287 0.233 0.000 0.871 370 K CB 1.916 34.486 32.500 0.116 0.000 1.404 370 K HN 1.021 nan 8.250 nan 0.000 0.450 371 G N 0.380 109.223 108.800 0.071 0.000 2.179 371 G HA2 -0.278 3.685 3.960 0.005 0.000 0.257 371 G HA3 -0.278 3.685 3.960 0.005 0.000 0.257 371 G C -0.318 174.644 174.900 0.102 0.000 1.010 371 G CA 0.901 46.034 45.100 0.055 0.000 0.736 371 G HN 0.654 nan 8.290 nan 0.000 0.513 372 F N -1.482 118.500 119.950 0.053 0.000 2.440 372 F HA 0.879 5.408 4.527 0.004 0.000 0.328 372 F C -0.275 175.666 175.800 0.235 0.000 1.070 372 F CA -2.631 55.340 58.000 -0.048 0.000 1.011 372 F CB 1.262 40.021 39.000 -0.401 0.000 1.226 372 F HN 0.167 nan 8.300 nan 0.000 0.491 373 Y N 1.865 122.383 120.300 0.362 0.000 2.474 373 Y HA 0.430 4.983 4.550 0.005 0.000 0.326 373 Y C -2.933 173.259 175.900 0.487 0.000 1.160 373 Y CA -2.148 56.208 58.100 0.427 0.000 1.056 373 Y CB 2.125 40.750 38.460 0.275 0.000 1.330 373 Y HN 0.450 nan 8.280 nan 0.000 0.447 374 P HA 0.091 nan 4.420 nan 0.000 0.296 374 P C 0.301 177.508 177.300 -0.154 0.000 1.295 374 P CA 0.622 63.301 63.100 -0.702 0.000 0.754 374 P CB 0.589 32.020 31.700 -0.448 0.000 1.311 375 S N -2.806 112.596 115.700 -0.497 0.000 2.527 375 S HA -0.003 4.470 4.470 0.005 0.000 0.222 375 S C 0.040 174.600 174.600 -0.067 0.000 0.985 375 S CA 0.163 58.092 58.200 -0.452 0.000 0.921 375 S CB -1.224 61.259 63.200 -1.195 0.000 0.772 375 S HN 0.291 nan 8.310 nan 0.000 0.529 376 D N 1.534 121.887 120.400 -0.077 0.000 2.434 376 D HA 0.536 5.179 4.640 0.005 0.000 0.252 376 D C -0.408 175.853 176.300 -0.066 0.000 1.185 376 D CA 0.575 54.535 54.000 -0.066 0.000 0.886 376 D CB 0.523 41.290 40.800 -0.054 0.000 1.148 376 D HN 0.429 nan 8.370 nan 0.000 0.483 377 I N 0.510 121.024 120.570 -0.094 0.000 2.897 377 I HA 0.560 4.733 4.170 0.005 0.000 0.299 377 I C -1.830 174.207 176.117 -0.133 0.000 1.527 377 I CA -0.721 60.493 61.300 -0.143 0.000 0.979 377 I CB 1.496 39.278 38.000 -0.363 0.000 1.360 377 I HN 0.445 nan 8.210 nan 0.000 0.495 378 A N 5.599 128.336 122.820 -0.138 0.000 2.374 378 A HA 0.834 5.158 4.320 0.005 0.000 0.305 378 A C -1.773 175.726 177.584 -0.142 0.000 1.053 378 A CA -0.460 51.518 52.037 -0.098 0.000 0.726 378 A CB 1.719 20.685 19.000 -0.056 0.000 1.229 378 A HN 0.412 nan 8.150 nan 0.000 0.431 379 V N 2.176 122.022 119.914 -0.113 0.000 2.709 379 V HA 0.640 4.763 4.120 0.005 0.000 0.308 379 V C -0.333 175.639 176.094 -0.202 0.000 1.062 379 V CA -0.502 61.674 62.300 -0.206 0.000 0.901 379 V CB 1.639 33.340 31.823 -0.202 0.000 1.003 379 V HN 1.042 nan 8.190 nan 0.000 0.425 380 E N 1.953 121.927 120.200 -0.376 0.000 2.446 380 E HA 0.568 4.922 4.350 0.005 0.000 0.276 380 E C -1.836 174.392 176.600 -0.620 0.000 0.969 380 E CA -0.773 55.378 56.400 -0.415 0.000 0.800 380 E CB 2.667 32.325 29.700 -0.071 0.000 1.341 380 E HN 0.549 nan 8.360 nan 0.000 0.460 381 W N 0.395 121.418 121.300 -0.462 0.000 2.820 381 W HA 0.534 5.196 4.660 0.003 0.000 0.350 381 W C -0.349 176.172 176.519 0.002 0.000 1.116 381 W CA -0.192 57.030 57.345 -0.205 0.000 1.146 381 W CB 1.823 31.152 29.460 -0.219 0.000 1.433 381 W HN 0.337 nan 8.180 nan 0.000 0.561 382 E N -0.015 120.417 120.200 0.386 0.000 2.388 382 E HA 0.202 4.555 4.350 0.005 0.000 0.280 382 E C -0.299 176.453 176.600 0.252 0.000 1.019 382 E CA -0.384 56.174 56.400 0.263 0.000 0.806 382 E CB 2.462 32.255 29.700 0.154 0.000 1.246 382 E HN 0.250 nan 8.360 nan 0.000 0.443 383 S N 1.218 116.970 115.700 0.087 0.000 2.655 383 S HA 0.073 4.546 4.470 0.005 0.000 0.231 383 S C 0.850 175.358 174.600 -0.153 0.000 1.044 383 S CA 1.015 59.083 58.200 -0.220 0.000 0.910 383 S CB 0.135 63.100 63.200 -0.392 0.000 0.833 383 S HN 0.491 nan 8.310 nan 0.000 0.581 384 N N -0.401 118.257 118.700 -0.071 0.000 2.378 384 N HA 0.365 5.108 4.740 0.005 0.000 0.225 384 N C 1.296 176.805 175.510 -0.001 0.000 1.153 384 N CA 1.099 54.123 53.050 -0.044 0.000 1.134 384 N CB -0.443 38.020 38.487 -0.039 0.000 1.490 384 N HN 0.298 nan 8.380 nan 0.000 0.541 385 G N -0.843 107.963 108.800 0.009 0.000 2.748 385 G HA2 0.073 4.036 3.960 0.005 0.000 0.204 385 G HA3 0.073 4.036 3.960 0.005 0.000 0.204 385 G C 0.126 175.050 174.900 0.039 0.000 1.095 385 G CA -0.162 44.951 45.100 0.022 0.000 0.775 385 G HN 0.447 nan 8.290 nan 0.000 0.531 386 Q N 1.285 121.109 119.800 0.040 0.000 2.364 386 Q HA 0.227 4.571 4.340 0.005 0.000 0.267 386 Q C -2.512 173.546 176.000 0.096 0.000 0.999 386 Q CA -1.359 54.479 55.803 0.059 0.000 0.886 386 Q CB 1.066 29.835 28.738 0.052 0.000 1.243 386 Q HN 0.055 nan 8.270 nan 0.000 0.415 387 P HA 0.116 nan 4.420 nan 0.000 0.279 387 P C -1.257 176.166 177.300 0.206 0.000 1.239 387 P CA -0.162 63.038 63.100 0.167 0.000 0.789 387 P CB 0.834 32.629 31.700 0.158 0.000 0.933 388 E N 2.329 122.703 120.200 0.289 0.000 2.216 388 E HA 0.199 4.553 4.350 0.005 0.000 0.279 388 E C 0.357 177.194 176.600 0.394 0.000 0.997 388 E CA -0.208 56.380 56.400 0.313 0.000 0.817 388 E CB 0.911 30.832 29.700 0.368 0.000 1.096 388 E HN 0.353 nan 8.360 nan 0.000 0.393 389 N N 1.345 120.198 118.700 0.256 0.000 2.273 389 N HA -0.046 4.697 4.740 0.005 0.000 0.192 389 N C 0.249 175.765 175.510 0.011 0.000 1.132 389 N CA 0.063 53.209 53.050 0.160 0.000 0.887 389 N CB 0.374 38.899 38.487 0.064 0.000 1.048 389 N HN 0.443 nan 8.380 nan 0.000 0.490 390 N N 1.005 119.739 118.700 0.057 0.000 3.243 390 N HA -0.013 4.730 4.740 0.005 0.000 0.310 390 N C -1.075 174.426 175.510 -0.015 0.000 1.313 390 N CA -0.140 52.895 53.050 -0.025 0.000 1.204 390 N CB -0.175 38.294 38.487 -0.029 0.000 1.483 390 N HN 0.194 nan 8.380 nan 0.000 0.553 391 Y N -1.323 118.945 120.300 -0.053 0.000 2.602 391 Y HA 0.668 5.222 4.550 0.006 0.000 0.342 391 Y C -1.170 174.745 175.900 0.024 0.000 1.029 391 Y CA -1.213 56.845 58.100 -0.070 0.000 1.080 391 Y CB 1.118 39.549 38.460 -0.049 0.000 1.284 391 Y HN -0.248 nan 8.280 nan 0.000 0.485 392 K N 1.390 121.930 120.400 0.233 0.000 2.464 392 K HA 0.574 4.897 4.320 0.005 0.000 0.253 392 K C -1.560 175.214 176.600 0.289 0.000 0.933 392 K CA -0.783 55.599 56.287 0.158 0.000 0.801 392 K CB 2.359 34.894 32.500 0.058 0.000 1.271 392 K HN 0.934 nan 8.250 nan 0.000 0.430 393 T N 1.131 115.834 114.554 0.250 0.000 2.848 393 T HA 0.285 4.638 4.350 0.005 0.000 0.285 393 T C -0.068 174.728 174.700 0.160 0.000 0.995 393 T CA -0.663 61.583 62.100 0.245 0.000 0.970 393 T CB 1.515 70.539 68.868 0.259 0.000 0.976 393 T HN 0.680 nan 8.240 nan 0.000 0.441 394 T N 2.096 116.747 114.554 0.162 0.000 2.860 394 T HA 0.444 4.797 4.350 0.005 0.000 0.299 394 T C -2.322 172.431 174.700 0.088 0.000 1.045 394 T CA -1.377 60.792 62.100 0.116 0.000 1.071 394 T CB 0.205 69.154 68.868 0.134 0.000 0.985 394 T HN 0.280 nan 8.240 nan 0.000 0.537 395 P HA 0.315 nan 4.420 nan 0.000 0.274 395 P C -2.603 174.710 177.300 0.021 0.000 1.246 395 P CA -1.679 61.443 63.100 0.037 0.000 0.795 395 P CB -0.558 31.158 31.700 0.028 0.000 1.006 396 P HA 0.089 nan 4.420 nan 0.000 0.272 396 P C -0.671 176.627 177.300 -0.003 0.000 1.223 396 P CA 0.112 63.235 63.100 0.039 0.000 0.784 396 P CB 0.494 32.229 31.700 0.058 0.000 0.923 397 V N 3.376 123.172 119.914 -0.197 0.000 2.540 397 V HA 0.173 4.296 4.120 0.005 0.000 0.302 397 V C 0.360 176.398 176.094 -0.094 0.000 1.035 397 V CA -1.079 61.079 62.300 -0.237 0.000 0.873 397 V CB 1.614 33.013 31.823 -0.707 0.000 0.992 397 V HN 0.410 nan 8.190 nan 0.000 0.428 398 L N 4.212 125.401 121.223 -0.057 0.000 2.462 398 L HA 0.335 4.678 4.340 0.005 0.000 0.272 398 L C 0.074 176.872 176.870 -0.120 0.000 1.166 398 L CA 0.946 55.557 54.840 -0.383 0.000 0.880 398 L CB 0.201 42.085 42.059 -0.292 0.000 1.142 398 L HN 0.726 nan 8.230 nan 0.000 0.473 399 D N 1.895 122.216 120.400 -0.132 0.000 2.478 399 D HA 0.293 4.936 4.640 0.005 0.000 0.263 399 D C 0.893 177.160 176.300 -0.056 0.000 1.153 399 D CA -0.178 53.844 54.000 0.038 0.000 1.038 399 D CB 2.016 42.866 40.800 0.083 0.000 1.120 399 D HN 0.651 nan 8.370 nan 0.000 0.564 400 S N -0.176 115.503 115.700 -0.034 0.000 2.368 400 S HA -0.198 4.275 4.470 0.005 0.000 0.225 400 S C 1.088 175.649 174.600 -0.065 0.000 1.030 400 S CA 1.569 59.741 58.200 -0.046 0.000 0.999 400 S CB -0.320 62.858 63.200 -0.036 0.000 0.844 400 S HN 0.645 nan 8.310 nan 0.000 0.459 401 D N 0.472 120.831 120.400 -0.068 0.000 2.378 401 D HA 0.164 4.807 4.640 0.005 0.000 0.227 401 D C 1.267 177.503 176.300 -0.106 0.000 1.012 401 D CA 0.850 54.806 54.000 -0.073 0.000 0.905 401 D CB -0.746 40.019 40.800 -0.057 0.000 0.895 401 D HN 0.459 nan 8.370 nan 0.000 0.532 402 G N -0.441 108.274 108.800 -0.141 0.000 2.194 402 G HA2 -0.282 3.681 3.960 0.005 0.000 0.236 402 G HA3 -0.282 3.681 3.960 0.005 0.000 0.236 402 G C 0.494 175.244 174.900 -0.250 0.000 0.987 402 G CA 0.433 45.415 45.100 -0.197 0.000 0.635 402 G HN 0.856 nan 8.290 nan 0.000 0.520 403 S N -0.447 115.141 115.700 -0.187 0.000 2.686 403 S HA 0.847 5.320 4.470 0.005 0.000 0.270 403 S C -0.134 174.272 174.600 -0.324 0.000 1.194 403 S CA -0.609 57.527 58.200 -0.105 0.000 0.990 403 S CB 1.503 64.686 63.200 -0.030 0.000 1.029 403 S HN 0.465 nan 8.310 nan 0.000 0.560 404 F N 0.325 120.066 119.950 -0.349 0.000 2.556 404 F HA 0.758 5.288 4.527 0.005 0.000 0.327 404 F C -0.161 175.160 175.800 -0.799 0.000 1.059 404 F CA -0.998 56.652 58.000 -0.584 0.000 0.953 404 F CB 1.868 40.379 39.000 -0.814 0.000 1.227 404 F HN 0.770 nan 8.300 nan 0.000 0.478 405 F N 1.303 121.081 119.950 -0.286 0.000 2.664 405 F HA 0.908 5.439 4.527 0.006 0.000 0.317 405 F C -2.040 173.849 175.800 0.147 0.000 1.108 405 F CA -1.480 56.471 58.000 -0.083 0.000 0.957 405 F CB 1.557 40.520 39.000 -0.062 0.000 1.365 405 F HN 0.397 nan 8.300 nan 0.000 0.475 406 L N -0.312 121.043 121.223 0.220 0.000 2.838 406 L HA 0.722 5.065 4.340 0.005 0.000 0.266 406 L C -2.360 174.601 176.870 0.153 0.000 1.040 406 L CA -1.540 53.376 54.840 0.126 0.000 0.906 406 L CB 1.227 43.394 42.059 0.181 0.000 1.501 406 L HN 0.783 nan 8.230 nan 0.000 0.407 407 Y N -0.729 119.701 120.300 0.217 0.000 2.545 407 Y HA 0.808 5.360 4.550 0.004 0.000 0.348 407 Y C 0.027 176.044 175.900 0.194 0.000 1.002 407 Y CA -0.488 57.742 58.100 0.217 0.000 1.039 407 Y CB 2.560 41.149 38.460 0.216 0.000 1.271 407 Y HN 0.829 nan 8.280 nan 0.000 0.467 408 S N 2.070 118.013 115.700 0.405 0.000 2.513 408 S HA 0.542 5.016 4.470 0.005 0.000 0.299 408 S C -1.375 173.509 174.600 0.473 0.000 1.087 408 S CA -0.833 57.626 58.200 0.431 0.000 1.012 408 S CB 0.876 64.333 63.200 0.429 0.000 1.044 408 S HN 0.614 nan 8.310 nan 0.000 0.485 409 K N 4.025 124.617 120.400 0.320 0.000 2.394 409 K HA 0.540 4.863 4.320 0.005 0.000 0.260 409 K C -1.537 174.973 176.600 -0.150 0.000 0.967 409 K CA -0.762 55.571 56.287 0.076 0.000 0.855 409 K CB 1.016 33.533 32.500 0.028 0.000 1.101 409 K HN 0.523 nan 8.250 nan 0.000 0.433 410 L N 3.836 124.691 121.223 -0.613 0.000 2.282 410 L HA 0.431 4.775 4.340 0.005 0.000 0.288 410 L C -1.005 175.514 176.870 -0.586 0.000 1.033 410 L CA 0.282 54.586 54.840 -0.894 0.000 0.807 410 L CB 1.773 42.666 42.059 -1.943 0.000 1.209 410 L HN 0.593 nan 8.230 nan 0.000 0.423 411 T N 5.451 119.784 114.554 -0.368 0.000 2.771 411 T HA 0.675 5.028 4.350 0.005 0.000 0.281 411 T C -0.450 174.097 174.700 -0.254 0.000 0.982 411 T CA -0.308 61.621 62.100 -0.285 0.000 0.978 411 T CB 1.134 69.899 68.868 -0.172 0.000 0.930 411 T HN 0.597 nan 8.240 nan 0.000 0.447 412 V N 0.020 119.773 119.914 -0.269 0.000 3.160 412 V HA 0.664 4.787 4.120 0.005 0.000 0.310 412 V C -0.851 175.194 176.094 -0.081 0.000 1.181 412 V CA -1.339 60.861 62.300 -0.165 0.000 1.047 412 V CB 1.963 33.638 31.823 -0.247 0.000 1.068 412 V HN 0.556 nan 8.190 nan 0.000 0.441 413 D N 1.520 121.925 120.400 0.008 0.000 2.443 413 D HA 0.129 4.772 4.640 0.005 0.000 0.239 413 D C 0.912 177.255 176.300 0.072 0.000 1.136 413 D CA 0.310 54.332 54.000 0.036 0.000 0.879 413 D CB 1.608 42.446 40.800 0.063 0.000 1.195 413 D HN 0.833 nan 8.370 nan 0.000 0.443 414 K N 1.380 121.817 120.400 0.062 0.000 2.103 414 K HA -0.193 4.130 4.320 0.005 0.000 0.207 414 K C 1.707 178.409 176.600 0.170 0.000 1.048 414 K CA 1.471 57.826 56.287 0.113 0.000 0.930 414 K CB 0.111 32.657 32.500 0.076 0.000 0.716 414 K HN 0.438 nan 8.250 nan 0.000 0.444 415 S N 0.938 116.710 115.700 0.120 0.000 2.343 415 S HA -0.175 4.298 4.470 0.005 0.000 0.219 415 S C 1.904 176.591 174.600 0.145 0.000 1.033 415 S CA 1.027 59.292 58.200 0.109 0.000 1.014 415 S CB -0.570 62.676 63.200 0.076 0.000 0.915 415 S HN 0.377 nan 8.310 nan 0.000 0.435 416 R N -0.106 120.501 120.500 0.179 0.000 2.170 416 R HA -0.093 4.250 4.340 0.005 0.000 0.242 416 R C 2.140 178.653 176.300 0.354 0.000 1.145 416 R CA 1.604 57.851 56.100 0.245 0.000 0.984 416 R CB -0.344 30.144 30.300 0.313 0.000 0.869 416 R HN 0.732 nan 8.270 nan 0.000 0.455 417 W N 2.273 123.654 121.300 0.135 0.000 2.474 417 W HA -0.172 4.491 4.660 0.005 0.000 0.319 417 W C 1.798 178.380 176.519 0.105 0.000 1.165 417 W CA 1.292 58.718 57.345 0.135 0.000 1.356 417 W CB -0.134 29.343 29.460 0.028 0.000 1.172 417 W HN 0.090 nan 8.180 nan 0.000 0.478 418 Q N 0.313 120.097 119.800 -0.026 0.000 2.364 418 Q HA -0.234 4.109 4.340 0.005 0.000 0.209 418 Q C 1.829 177.751 176.000 -0.130 0.000 0.977 418 Q CA 1.341 57.041 55.803 -0.171 0.000 0.885 418 Q CB -0.785 27.952 28.738 -0.002 0.000 0.941 418 Q HN 0.524 nan 8.270 nan 0.000 0.464 419 Q N 0.279 120.050 119.800 -0.048 0.000 2.291 419 Q HA -0.053 4.290 4.340 0.005 0.000 0.205 419 Q C 1.003 176.955 176.000 -0.079 0.000 0.970 419 Q CA 0.996 56.778 55.803 -0.035 0.000 0.876 419 Q CB 0.126 28.873 28.738 0.015 0.000 0.935 419 Q HN 0.752 nan 8.270 nan 0.000 0.455 420 G N 0.329 109.044 108.800 -0.143 0.000 2.211 420 G HA2 -0.207 3.756 3.960 0.005 0.000 0.201 420 G HA3 -0.207 3.756 3.960 0.005 0.000 0.201 420 G C -0.237 174.592 174.900 -0.118 0.000 0.997 420 G CA -0.281 44.716 45.100 -0.170 0.000 0.652 420 G HN 0.342 nan 8.290 nan 0.000 0.500 421 N N 0.053 118.725 118.700 -0.046 0.000 2.292 421 N HA 0.280 5.023 4.740 0.005 0.000 0.242 421 N C -0.078 175.389 175.510 -0.073 0.000 1.243 421 N CA 0.556 53.559 53.050 -0.079 0.000 0.851 421 N CB 1.164 39.607 38.487 -0.074 0.000 1.093 421 N HN 0.092 nan 8.380 nan 0.000 0.450 422 V N 2.896 122.693 119.914 -0.196 0.000 2.483 422 V HA 0.454 4.577 4.120 0.005 0.000 0.295 422 V C -0.488 175.464 176.094 -0.237 0.000 1.035 422 V CA -0.329 61.937 62.300 -0.057 0.000 0.896 422 V CB 0.625 32.437 31.823 -0.017 0.000 0.986 422 V HN 0.441 nan 8.190 nan 0.000 0.447 423 F N 1.631 121.735 119.950 0.256 0.000 2.598 423 F HA 0.812 5.341 4.527 0.004 0.000 0.327 423 F C 0.257 176.239 175.800 0.303 0.000 1.057 423 F CA -0.563 57.619 58.000 0.304 0.000 0.957 423 F CB 2.420 41.641 39.000 0.368 0.000 1.278 423 F HN 0.478 nan 8.300 nan 0.000 0.484 424 S N -0.573 115.420 115.700 0.487 0.000 2.543 424 S HA 0.596 5.069 4.470 0.005 0.000 0.273 424 S C -1.235 173.308 174.600 -0.096 0.000 1.152 424 S CA -1.175 57.138 58.200 0.189 0.000 0.910 424 S CB 0.589 63.847 63.200 0.097 0.000 1.105 424 S HN 0.930 nan 8.310 nan 0.000 0.465 425 c N 1.069 119.328 118.600 -0.568 0.000 2.341 425 c HA 0.891 5.465 4.570 0.005 0.000 0.338 425 c C 0.432 174.171 174.090 -0.585 0.000 1.257 425 c CA -0.610 55.102 56.329 -1.029 0.000 1.883 425 c CB 0.091 41.629 42.510 -1.622 0.000 2.334 425 c HN 0.791 nan 8.230 nan 0.000 0.524 426 S N 1.684 117.074 115.700 -0.516 0.000 2.541 426 S HA 0.723 5.196 4.470 0.005 0.000 0.283 426 S C -0.323 173.955 174.600 -0.538 0.000 1.196 426 S CA -0.492 57.400 58.200 -0.514 0.000 1.062 426 S CB 1.343 64.373 63.200 -0.284 0.000 1.009 426 S HN 0.763 nan 8.310 nan 0.000 0.502 427 V N 3.911 123.451 119.914 -0.624 0.000 2.577 427 V HA 0.448 4.571 4.120 0.005 0.000 0.303 427 V C -0.657 175.203 176.094 -0.390 0.000 1.042 427 V CA -0.562 61.472 62.300 -0.444 0.000 0.872 427 V CB 1.555 33.144 31.823 -0.391 0.000 0.998 427 V HN 0.864 nan 8.190 nan 0.000 0.423 428 M N 4.773 124.239 119.600 -0.223 0.000 2.167 428 M HA 0.624 5.107 4.480 0.005 0.000 0.333 428 M C -0.900 175.370 176.300 -0.051 0.000 1.030 428 M CA -0.322 54.931 55.300 -0.077 0.000 0.963 428 M CB 1.464 34.069 32.600 0.007 0.000 1.589 428 M HN 0.836 nan 8.290 nan 0.000 0.431 429 H N 0.390 119.387 119.070 -0.122 0.000 3.046 429 H HA 0.164 4.723 4.556 0.006 0.000 0.363 429 H C 0.253 175.501 175.328 -0.134 0.000 1.203 429 H CA -0.483 55.475 56.048 -0.150 0.000 1.169 429 H CB 1.672 31.329 29.762 -0.175 0.000 1.851 429 H HN 0.800 nan 8.280 nan 0.000 0.546 430 E N 2.477 122.318 120.200 -0.599 0.000 2.204 430 E HA -0.118 4.235 4.350 0.005 0.000 0.195 430 E C 1.020 177.613 176.600 -0.011 0.000 0.990 430 E CA 1.240 57.331 56.400 -0.516 0.000 0.821 430 E CB 0.035 29.475 29.700 -0.433 0.000 0.750 430 E HN 0.439 nan 8.360 nan 0.000 0.477 431 A N 1.018 123.984 122.820 0.244 0.000 2.278 431 A HA 0.246 4.570 4.320 0.005 0.000 0.212 431 A C 0.653 178.394 177.584 0.262 0.000 1.213 431 A CA -0.163 52.064 52.037 0.316 0.000 0.840 431 A CB -0.216 19.023 19.000 0.398 0.000 0.866 431 A HN 0.175 nan 8.150 nan 0.000 0.489 432 L N -1.485 119.895 121.223 0.262 0.000 2.360 432 L HA 0.288 4.631 4.340 0.005 0.000 0.271 432 L C 1.727 178.745 176.870 0.246 0.000 1.057 432 L CA -0.858 54.107 54.840 0.209 0.000 0.803 432 L CB 0.732 42.883 42.059 0.154 0.000 1.207 432 L HN 0.509 nan 8.230 nan 0.000 0.445 433 H N 2.617 121.751 119.070 0.106 0.000 2.306 433 H HA -0.239 4.320 4.556 0.005 0.000 0.289 433 H C 0.784 176.134 175.328 0.038 0.000 1.081 433 H CA 2.595 58.685 56.048 0.070 0.000 1.163 433 H CB 0.045 29.834 29.762 0.046 0.000 1.357 433 H HN 0.624 nan 8.280 nan 0.000 0.524 434 N N -0.254 118.327 118.700 -0.199 0.000 2.451 434 N HA 0.124 4.867 4.740 0.005 0.000 0.264 434 N C -0.903 174.575 175.510 -0.054 0.000 1.167 434 N CA 0.347 53.212 53.050 -0.308 0.000 0.898 434 N CB -0.037 38.306 38.487 -0.240 0.000 1.176 434 N HN 0.533 nan 8.380 nan 0.000 0.507 435 H N -1.444 117.643 119.070 0.028 0.000 2.958 435 H HA -0.280 4.279 4.556 0.005 0.000 0.274 435 H C -1.054 174.353 175.328 0.132 0.000 1.184 435 H CA 0.570 56.656 56.048 0.062 0.000 1.143 435 H CB -1.348 28.436 29.762 0.035 0.000 1.297 435 H HN 0.448 nan 8.280 nan 0.000 0.356 436 Y N -0.198 120.152 120.300 0.083 0.000 2.474 436 Y HA 0.440 4.994 4.550 0.005 0.000 0.326 436 Y C -0.941 174.966 175.900 0.011 0.000 1.160 436 Y CA -0.076 58.039 58.100 0.025 0.000 1.056 436 Y CB 2.023 40.486 38.460 0.005 0.000 1.330 436 Y HN 0.134 nan 8.280 nan 0.000 0.447 437 T N 4.388 118.695 114.554 -0.412 0.000 2.838 437 T HA 0.598 4.951 4.350 0.005 0.000 0.292 437 T C -2.083 172.332 174.700 -0.475 0.000 1.113 437 T CA -0.478 61.485 62.100 -0.228 0.000 1.008 437 T CB 1.981 70.761 68.868 -0.146 0.000 1.259 437 T HN 0.777 nan 8.240 nan 0.000 0.520 438 Q N 1.816 121.500 119.800 -0.193 0.000 2.313 438 Q HA 0.424 4.768 4.340 0.005 0.000 0.260 438 Q C -1.817 174.131 176.000 -0.087 0.000 0.972 438 Q CA -0.862 54.840 55.803 -0.167 0.000 0.886 438 Q CB 1.184 29.936 28.738 0.023 0.000 1.373 438 Q HN 0.391 nan 8.270 nan 0.000 0.416 439 K N 1.779 122.110 120.400 -0.114 0.000 2.270 439 K HA 0.542 4.865 4.320 0.005 0.000 0.255 439 K C -0.917 175.691 176.600 0.015 0.000 0.936 439 K CA -0.629 55.632 56.287 -0.044 0.000 0.809 439 K CB 2.186 34.649 32.500 -0.062 0.000 1.131 439 K HN 0.578 nan 8.250 nan 0.000 0.427 440 S N 1.883 117.628 115.700 0.074 0.000 2.616 440 S HA 0.551 5.024 4.470 0.005 0.000 0.277 440 S C -0.301 174.425 174.600 0.209 0.000 1.234 440 S CA -0.757 57.525 58.200 0.138 0.000 1.028 440 S CB 0.893 64.160 63.200 0.112 0.000 0.988 440 S HN 0.395 nan 8.310 nan 0.000 0.522 441 L N 2.506 123.921 121.223 0.320 0.000 2.436 441 L HA 0.714 5.057 4.340 0.005 0.000 0.268 441 L C -0.991 176.194 176.870 0.526 0.000 0.974 441 L CA -0.127 54.972 54.840 0.432 0.000 0.826 441 L CB 1.812 44.183 42.059 0.520 0.000 1.291 441 L HN 0.965 nan 8.230 nan 0.000 0.406 442 S N 3.244 119.216 115.700 0.453 0.000 2.622 442 S HA 0.396 4.869 4.470 0.005 0.000 0.275 442 S C -1.484 173.037 174.600 -0.131 0.000 1.112 442 S CA -0.855 57.406 58.200 0.103 0.000 0.837 442 S CB 1.527 64.744 63.200 0.029 0.000 1.082 442 S HN 0.522 nan 8.310 nan 0.000 0.456 443 L N 1.525 122.336 121.223 -0.688 0.000 2.456 443 L HA 0.953 5.296 4.340 0.005 0.000 0.257 443 L C 0.246 176.987 176.870 -0.215 0.000 1.162 443 L CA 1.534 56.119 54.840 -0.425 0.000 0.808 443 L CB 0.809 42.420 42.059 -0.746 0.000 1.136 443 L HN 1.522 nan 8.230 nan 0.000 0.466 444 S N 1.512 117.149 115.700 -0.105 0.000 2.636 444 S HA 0.930 5.404 4.470 0.005 0.000 0.266 444 S C -2.200 172.381 174.600 -0.033 0.000 1.147 444 S CA -0.054 58.107 58.200 -0.064 0.000 0.815 444 S CB 0.091 63.272 63.200 -0.031 0.000 1.119 444 S HN 1.074 nan 8.310 nan 0.000 0.470 445 P HA 0.000 nan 4.420 nan 0.000 0.216 445 P CA 0.000 nan 63.100 nan 0.000 0.800 445 P CB 0.000 nan 31.700 nan 0.000 0.726