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 2j6e_1_A DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEEPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR DELTKNQVSL TcLVKGFYPS DIAVEWESNG DATA SEQUENCE QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSc SVMHEALHNH DATA SEQUENCE YTQKSLSLSP 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 236 G C 0.000 174.905 174.900 0.008 0.000 0.946 236 G CA 0.000 45.103 45.100 0.004 0.000 0.502 237 G N 0.756 109.555 108.800 -0.002 0.000 2.467 237 G HA2 0.595 4.555 3.960 0.000 0.000 0.243 237 G HA3 0.595 4.555 3.960 0.000 0.000 0.243 237 G C -1.541 173.363 174.900 0.006 0.000 1.521 237 G CA -0.560 44.540 45.100 0.000 0.000 1.055 237 G HN 0.333 nan 8.290 nan 0.000 0.553 238 P HA 0.290 nan 4.420 nan 0.000 0.278 238 P C -0.647 176.636 177.300 -0.028 0.000 1.266 238 P CA -0.205 62.903 63.100 0.013 0.000 0.807 238 P CB 1.562 33.273 31.700 0.018 0.000 1.094 239 S N -0.858 114.822 115.700 -0.032 0.000 2.568 239 S HA 0.646 5.116 4.470 0.000 0.000 0.293 239 S C -0.346 174.081 174.600 -0.288 0.000 1.089 239 S CA -0.694 57.405 58.200 -0.168 0.000 0.945 239 S CB 1.060 64.164 63.200 -0.160 0.000 1.077 239 S HN 0.225 nan 8.310 nan 0.000 0.485 240 V N 1.204 120.820 119.914 -0.496 0.000 2.994 240 V HA 0.742 4.862 4.120 0.000 0.000 0.318 240 V C -1.243 174.279 176.094 -0.954 0.000 1.085 240 V CA -0.760 61.267 62.300 -0.455 0.000 0.998 240 V CB 1.122 32.805 31.823 -0.234 0.000 1.063 240 V HN 0.897 nan 8.190 nan 0.000 0.447 241 F N 1.869 121.807 119.950 -0.020 0.000 2.588 241 F HA 0.614 5.141 4.527 -0.000 0.000 0.314 241 F C -0.779 174.823 175.800 -0.330 0.000 1.134 241 F CA -0.533 57.333 58.000 -0.222 0.000 0.961 241 F CB 1.846 40.733 39.000 -0.188 0.000 1.239 241 F HN 0.265 nan 8.300 nan 0.000 0.448 242 L N 4.672 125.716 121.223 -0.298 0.000 2.318 242 L HA 0.657 4.997 4.340 0.000 0.000 0.277 242 L C -1.546 175.142 176.870 -0.304 0.000 1.008 242 L CA -0.433 54.317 54.840 -0.150 0.000 0.846 242 L CB 0.122 42.182 42.059 0.001 0.000 1.220 242 L HN 0.374 nan 8.230 nan 0.000 0.423 243 F N 6.273 126.318 119.950 0.158 0.000 2.397 243 F HA 0.686 5.213 4.527 0.000 0.000 0.331 243 F C -1.777 174.036 175.800 0.022 0.000 1.090 243 F CA -1.735 56.316 58.000 0.085 0.000 1.065 243 F CB 0.605 39.631 39.000 0.043 0.000 1.184 243 F HN 0.409 nan 8.300 nan 0.000 0.499 244 P HA 0.266 nan 4.420 nan 0.000 0.281 244 P C -2.752 174.395 177.300 -0.254 0.000 1.281 244 P CA -1.695 61.340 63.100 -0.109 0.000 0.811 244 P CB 0.661 32.357 31.700 -0.006 0.000 1.154 245 P HA 0.181 nan 4.420 nan 0.000 0.276 245 P C -0.334 176.758 177.300 -0.347 0.000 1.244 245 P CA -0.248 62.559 63.100 -0.490 0.000 0.801 245 P CB 0.526 31.785 31.700 -0.736 0.000 1.006 246 K N 2.518 122.775 120.400 -0.238 0.000 2.401 246 K HA 0.081 4.401 4.320 0.000 0.000 0.278 246 K C -1.650 174.850 176.600 -0.168 0.000 1.018 246 K CA -1.408 54.784 56.287 -0.159 0.000 0.981 246 K CB -0.364 32.065 32.500 -0.117 0.000 0.933 246 K HN 0.270 nan 8.250 nan 0.000 0.477 247 P HA -0.215 nan 4.420 nan 0.000 0.216 247 P C 1.244 178.489 177.300 -0.092 0.000 1.154 247 P CA 1.371 64.414 63.100 -0.096 0.000 0.865 247 P CB 0.286 31.952 31.700 -0.056 0.000 0.789 248 K N 0.022 120.381 120.400 -0.068 0.000 2.026 248 K HA -0.193 4.127 4.320 0.000 0.000 0.208 248 K C 1.353 177.919 176.600 -0.055 0.000 1.048 248 K CA 2.061 58.322 56.287 -0.043 0.000 0.929 248 K CB -0.709 31.778 32.500 -0.022 0.000 0.713 248 K HN 0.050 nan 8.250 nan 0.000 0.439 249 D N -0.566 119.782 120.400 -0.087 0.000 2.351 249 D HA -0.109 4.531 4.640 0.000 0.000 0.216 249 D C 1.457 177.700 176.300 -0.095 0.000 0.968 249 D CA 1.472 55.417 54.000 -0.092 0.000 0.899 249 D CB 0.154 40.877 40.800 -0.129 0.000 0.907 249 D HN 0.450 nan 8.370 nan 0.000 0.514 250 T N -2.965 111.510 114.554 -0.131 0.000 3.022 250 T HA 0.138 4.488 4.350 0.000 0.000 0.250 250 T C 1.540 176.161 174.700 -0.131 0.000 1.060 250 T CA -0.051 61.962 62.100 -0.145 0.000 1.013 250 T CB -0.003 68.732 68.868 -0.222 0.000 0.982 250 T HN 0.113 nan 8.240 nan 0.000 0.508 251 L N -0.650 120.515 121.223 -0.096 0.000 2.556 251 L HA 0.534 4.874 4.340 0.000 0.000 0.226 251 L C 1.233 178.152 176.870 0.083 0.000 1.089 251 L CA 0.019 54.777 54.840 -0.137 0.000 0.864 251 L CB -0.039 41.959 42.059 -0.103 0.000 1.067 251 L HN 0.236 nan 8.230 nan 0.000 0.477 252 M N 1.099 120.746 119.600 0.078 0.000 2.385 252 M HA 0.196 4.676 4.480 0.000 0.000 0.346 252 M C 1.047 177.380 176.300 0.056 0.000 1.180 252 M CA -0.222 55.119 55.300 0.068 0.000 1.154 252 M CB 1.121 33.736 32.600 0.025 0.000 1.251 252 M HN 0.102 nan 8.290 nan 0.000 0.430 253 I N 1.706 122.287 120.570 0.018 0.000 2.285 253 I HA -0.369 3.801 4.170 0.000 0.000 0.253 253 I C 1.904 177.978 176.117 -0.071 0.000 1.104 253 I CA 2.297 63.506 61.300 -0.152 0.000 1.372 253 I CB 0.337 38.105 38.000 -0.387 0.000 1.057 253 I HN 0.812 nan 8.210 nan 0.000 0.431 254 S N 0.054 115.726 115.700 -0.048 0.000 2.603 254 S HA 0.024 4.494 4.470 0.000 0.000 0.229 254 S C 0.993 175.576 174.600 -0.028 0.000 0.972 254 S CA -0.178 57.998 58.200 -0.040 0.000 0.935 254 S CB -0.259 62.917 63.200 -0.041 0.000 0.769 254 S HN 0.450 nan 8.310 nan 0.000 0.536 255 R N 0.976 121.465 120.500 -0.018 0.000 2.730 255 R HA 0.569 4.909 4.340 0.000 0.000 0.228 255 R C -0.480 175.803 176.300 -0.030 0.000 1.312 255 R CA -0.309 55.775 56.100 -0.027 0.000 1.093 255 R CB 0.320 30.601 30.300 -0.031 0.000 1.583 255 R HN 0.282 nan 8.270 nan 0.000 0.535 256 T N -0.262 114.260 114.554 -0.054 0.000 3.064 256 T HA 0.331 4.681 4.350 0.000 0.000 0.367 256 T C -2.403 172.229 174.700 -0.114 0.000 1.202 256 T CA -1.857 60.200 62.100 -0.071 0.000 1.133 256 T CB 1.028 69.853 68.868 -0.073 0.000 1.074 256 T HN 0.320 nan 8.240 nan 0.000 0.519 257 P HA 0.371 nan 4.420 nan 0.000 0.272 257 P C -0.582 176.556 177.300 -0.270 0.000 1.223 257 P CA -0.105 62.857 63.100 -0.230 0.000 0.784 257 P CB 0.830 32.365 31.700 -0.276 0.000 0.923 258 E N -0.169 119.834 120.200 -0.328 0.000 2.375 258 E HA 0.451 4.801 4.350 0.000 0.000 0.280 258 E C -0.990 175.396 176.600 -0.357 0.000 0.972 258 E CA -1.187 55.005 56.400 -0.346 0.000 0.782 258 E CB 1.480 31.017 29.700 -0.271 0.000 1.229 258 E HN 0.197 nan 8.360 nan 0.000 0.439 259 V N -0.454 119.228 119.914 -0.387 0.000 2.539 259 V HA 0.714 4.834 4.120 0.000 0.000 0.292 259 V C -0.320 175.738 176.094 -0.060 0.000 1.045 259 V CA -0.267 61.910 62.300 -0.205 0.000 0.945 259 V CB 1.268 33.027 31.823 -0.107 0.000 0.993 259 V HN 0.758 nan 8.190 nan 0.000 0.464 260 T N 3.368 118.014 114.554 0.152 0.000 2.792 260 T HA 0.412 4.762 4.350 0.000 0.000 0.280 260 T C -0.497 174.471 174.700 0.448 0.000 0.990 260 T CA -0.301 61.948 62.100 0.249 0.000 0.960 260 T CB 1.087 70.078 68.868 0.205 0.000 0.939 260 T HN 0.982 nan 8.240 nan 0.000 0.439 261 c N 4.451 123.332 118.600 0.468 0.000 2.239 261 c HA 0.637 5.207 4.570 0.000 0.000 0.323 261 c C -0.081 174.248 174.090 0.397 0.000 1.205 261 c CA -0.340 56.239 56.329 0.417 0.000 1.584 261 c CB -1.340 41.399 42.510 0.382 0.000 2.201 261 c HN 0.786 nan 8.230 nan 0.000 0.475 262 V N 7.599 127.779 119.914 0.443 0.000 2.350 262 V HA 0.371 4.491 4.120 0.000 0.000 0.276 262 V C 0.004 176.333 176.094 0.392 0.000 1.028 262 V CA -0.298 62.267 62.300 0.442 0.000 0.860 262 V CB 1.431 33.588 31.823 0.557 0.000 0.990 262 V HN 0.676 nan 8.190 nan 0.000 0.453 263 V N 6.118 126.239 119.914 0.344 0.000 2.370 263 V HA 0.522 4.642 4.120 0.000 0.000 0.279 263 V C 0.048 176.278 176.094 0.227 0.000 1.029 263 V CA -0.456 61.977 62.300 0.222 0.000 0.870 263 V CB 1.584 33.489 31.823 0.136 0.000 0.984 263 V HN 0.570 nan 8.190 nan 0.000 0.451 264 V N 3.399 123.448 119.914 0.225 0.000 3.046 264 V HA 0.611 4.731 4.120 0.000 0.000 0.316 264 V C -0.050 176.141 176.094 0.161 0.000 1.104 264 V CA -0.243 62.188 62.300 0.219 0.000 1.006 264 V CB 1.985 33.986 31.823 0.297 0.000 1.058 264 V HN 1.007 nan 8.190 nan 0.000 0.440 265 D N 1.791 122.276 120.400 0.141 0.000 2.809 265 D HA -0.129 4.511 4.640 0.000 0.000 0.234 265 D C -0.426 175.941 176.300 0.111 0.000 1.111 265 D CA 0.879 54.947 54.000 0.114 0.000 0.726 265 D CB -0.949 39.911 40.800 0.100 0.000 1.089 265 D HN 0.280 nan 8.370 nan 0.000 0.436 266 V N 1.138 121.141 119.914 0.148 0.000 2.406 266 V HA 0.352 4.472 4.120 0.000 0.000 0.272 266 V C 1.265 177.498 176.094 0.233 0.000 1.043 266 V CA -0.226 62.169 62.300 0.159 0.000 0.915 266 V CB 1.585 33.504 31.823 0.161 0.000 0.988 266 V HN 0.376 nan 8.190 nan 0.000 0.466 267 S N 3.013 118.818 115.700 0.175 0.000 2.606 267 S HA 0.095 4.565 4.470 0.000 0.000 0.257 267 S C 0.913 175.695 174.600 0.303 0.000 1.327 267 S CA 0.107 58.433 58.200 0.210 0.000 0.984 267 S CB 0.429 63.712 63.200 0.139 0.000 0.941 267 S HN 0.724 nan 8.310 nan 0.000 0.576 268 H N 0.251 119.443 119.070 0.202 0.000 2.482 268 H HA 0.162 4.718 4.556 -0.000 0.000 0.286 268 H C 1.776 177.188 175.328 0.139 0.000 1.017 268 H CA 1.438 57.641 56.048 0.257 0.000 1.322 268 H CB -0.048 29.813 29.762 0.165 0.000 1.426 268 H HN 0.716 nan 8.280 nan 0.000 0.546 269 E N 0.428 120.750 120.200 0.205 0.000 2.153 269 E HA -0.089 4.261 4.350 0.000 0.000 0.194 269 E C 0.061 176.699 176.600 0.063 0.000 0.988 269 E CA 1.052 57.520 56.400 0.113 0.000 0.811 269 E CB 0.217 29.966 29.700 0.082 0.000 0.746 269 E HN 0.410 nan 8.360 nan 0.000 0.466 270 E N -0.656 119.573 120.200 0.048 0.000 3.117 270 E HA 0.113 4.463 4.350 0.000 0.000 0.262 270 E C -2.114 174.461 176.600 -0.042 0.000 1.202 270 E CA -0.972 55.427 56.400 -0.002 0.000 0.853 270 E CB 1.380 31.078 29.700 -0.003 0.000 1.426 270 E HN 0.013 nan 8.360 nan 0.000 0.387 271 P HA -0.076 nan 4.420 nan 0.000 0.236 271 P C -0.316 176.842 177.300 -0.237 0.000 1.177 271 P CA 0.380 63.311 63.100 -0.281 0.000 0.773 271 P CB 0.502 31.855 31.700 -0.577 0.000 0.878 272 E N 0.813 120.925 120.200 -0.146 0.000 2.180 272 E HA 0.279 4.629 4.350 0.000 0.000 0.283 272 E C -0.130 176.408 176.600 -0.104 0.000 1.061 272 E CA -0.547 55.787 56.400 -0.111 0.000 0.861 272 E CB 1.101 30.754 29.700 -0.077 0.000 1.056 272 E HN -0.023 nan 8.360 nan 0.000 0.407 273 V N 1.417 121.263 119.914 -0.113 0.000 2.604 273 V HA 0.502 4.622 4.120 0.000 0.000 0.305 273 V C -0.716 175.234 176.094 -0.240 0.000 1.043 273 V CA -0.903 61.277 62.300 -0.201 0.000 0.888 273 V CB 1.777 33.439 31.823 -0.269 0.000 0.995 273 V HN 0.539 nan 8.190 nan 0.000 0.429 274 K N 4.435 124.664 120.400 -0.285 0.000 2.206 274 K HA 0.580 4.900 4.320 0.000 0.000 0.264 274 K C -1.634 174.754 176.600 -0.354 0.000 0.967 274 K CA -0.593 55.580 56.287 -0.190 0.000 0.844 274 K CB 1.230 33.678 32.500 -0.087 0.000 1.099 274 K HN 0.704 nan 8.250 nan 0.000 0.441 275 F N 2.151 122.101 119.950 -0.001 0.000 2.422 275 F HA 0.365 4.892 4.527 -0.000 0.000 0.333 275 F C 0.535 176.296 175.800 -0.065 0.000 1.095 275 F CA -0.686 57.284 58.000 -0.051 0.000 1.038 275 F CB 1.397 40.428 39.000 0.051 0.000 1.156 275 F HN 0.396 nan 8.300 nan 0.000 0.483 276 N N 2.844 121.520 118.700 -0.041 0.000 2.504 276 N HA 0.157 4.897 4.740 0.000 0.000 0.280 276 N C -1.636 173.678 175.510 -0.327 0.000 1.052 276 N CA -0.462 52.519 53.050 -0.115 0.000 0.887 276 N CB 1.395 39.878 38.487 -0.007 0.000 1.323 276 N HN 0.544 nan 8.380 nan 0.000 0.509 277 W N 1.950 123.075 121.300 -0.291 0.000 2.448 277 W HA 0.484 5.144 4.660 0.000 0.000 0.339 277 W C -0.317 175.848 176.519 -0.590 0.000 1.124 277 W CA -0.229 56.980 57.345 -0.227 0.000 1.262 277 W CB 0.837 30.251 29.460 -0.077 0.000 1.251 277 W HN 0.347 nan 8.180 nan 0.000 0.597 278 Y N 0.098 120.572 120.300 0.291 0.000 2.544 278 Y HA 0.550 5.100 4.550 0.000 0.000 0.342 278 Y C -0.646 175.330 175.900 0.126 0.000 1.062 278 Y CA -1.574 56.608 58.100 0.138 0.000 1.023 278 Y CB 1.528 40.016 38.460 0.047 0.000 1.308 278 Y HN -0.035 nan 8.280 nan 0.000 0.457 279 V N 2.388 122.393 119.914 0.151 0.000 2.340 279 V HA 0.296 4.416 4.120 0.000 0.000 0.277 279 V C -0.858 175.193 176.094 -0.072 0.000 1.017 279 V CA -1.049 61.195 62.300 -0.094 0.000 0.820 279 V CB 0.830 32.601 31.823 -0.087 0.000 1.028 279 V HN 0.939 nan 8.190 nan 0.000 0.436 280 D N 4.031 124.375 120.400 -0.093 0.000 2.775 280 D HA -0.175 4.465 4.640 0.000 0.000 0.235 280 D C 1.368 177.661 176.300 -0.011 0.000 1.120 280 D CA 1.838 55.800 54.000 -0.063 0.000 0.708 280 D CB -1.120 39.636 40.800 -0.074 0.000 1.084 280 D HN 1.286 nan 8.370 nan 0.000 0.434 281 G N -1.950 106.866 108.800 0.025 0.000 2.320 281 G HA2 -0.376 3.584 3.960 0.000 0.000 0.242 281 G HA3 -0.376 3.584 3.960 0.000 0.000 0.242 281 G C 0.491 175.486 174.900 0.158 0.000 1.033 281 G CA 0.179 45.295 45.100 0.027 0.000 0.620 281 G HN 0.722 nan 8.290 nan 0.000 0.517 282 V N 2.903 122.893 119.914 0.128 0.000 2.352 282 V HA 0.360 4.480 4.120 0.000 0.000 0.253 282 V C 0.912 177.087 176.094 0.134 0.000 1.083 282 V CA 0.279 62.653 62.300 0.123 0.000 0.993 282 V CB 0.718 32.576 31.823 0.059 0.000 1.111 282 V HN 0.586 nan 8.190 nan 0.000 0.490 283 E N 4.838 125.140 120.200 0.169 0.000 2.481 283 E HA 0.185 4.535 4.350 0.000 0.000 0.263 283 E C -0.207 176.213 176.600 -0.300 0.000 0.992 283 E CA -0.194 56.083 56.400 -0.206 0.000 0.938 283 E CB 0.933 30.460 29.700 -0.289 0.000 0.933 283 E HN 0.568 nan 8.360 nan 0.000 0.453 284 V N 1.921 121.595 119.914 -0.400 0.000 3.158 284 V HA 0.434 4.554 4.120 0.000 0.000 0.315 284 V C 0.051 175.741 176.094 -0.672 0.000 1.148 284 V CA -0.678 61.385 62.300 -0.395 0.000 1.042 284 V CB 1.902 33.661 31.823 -0.106 0.000 1.101 284 V HN 0.877 nan 8.190 nan 0.000 0.448 285 H N 0.783 119.862 119.070 0.016 0.000 3.007 285 H HA 0.219 4.775 4.556 0.000 0.000 0.251 285 H C 0.241 175.566 175.328 -0.005 0.000 1.188 285 H CA 0.303 56.362 56.048 0.018 0.000 1.017 285 H CB 0.212 29.981 29.762 0.013 0.000 1.805 285 H HN 0.854 nan 8.280 nan 0.000 0.659 286 N N 0.877 119.587 118.700 0.017 0.000 2.295 286 N HA 0.147 4.887 4.740 0.000 0.000 0.221 286 N C 0.431 175.875 175.510 -0.111 0.000 1.129 286 N CA -0.131 52.902 53.050 -0.028 0.000 0.836 286 N CB 0.501 38.965 38.487 -0.038 0.000 1.040 286 N HN 0.074 nan 8.380 nan 0.000 0.494 287 A N 0.893 123.636 122.820 -0.128 0.000 2.340 287 A HA 0.475 4.795 4.320 0.000 0.000 0.268 287 A C -0.127 177.389 177.584 -0.113 0.000 1.100 287 A CA -0.368 51.529 52.037 -0.234 0.000 0.803 287 A CB 0.569 19.409 19.000 -0.266 0.000 1.043 287 A HN 0.287 nan 8.150 nan 0.000 0.488 288 K N 1.317 121.628 120.400 -0.149 0.000 2.450 288 K HA 0.443 4.763 4.320 0.000 0.000 0.257 288 K C -1.036 175.495 176.600 -0.116 0.000 0.953 288 K CA -0.212 56.017 56.287 -0.097 0.000 0.844 288 K CB 1.966 34.408 32.500 -0.096 0.000 1.103 288 K HN 0.646 nan 8.250 nan 0.000 0.429 289 T N 3.249 117.754 114.554 -0.081 0.000 2.771 289 T HA 0.216 4.566 4.350 0.000 0.000 0.291 289 T C -0.135 174.531 174.700 -0.055 0.000 0.954 289 T CA -0.688 61.344 62.100 -0.112 0.000 1.045 289 T CB 0.602 69.449 68.868 -0.036 0.000 0.917 289 T HN 0.268 nan 8.240 nan 0.000 0.484 290 K N 3.900 124.264 120.400 -0.059 0.000 2.202 290 K HA 0.288 4.608 4.320 0.000 0.000 0.264 290 K C -2.176 174.427 176.600 0.004 0.000 1.010 290 K CA -1.718 54.554 56.287 -0.026 0.000 0.940 290 K CB 0.281 32.765 32.500 -0.027 0.000 0.983 290 K HN 0.397 nan 8.250 nan 0.000 0.475 291 P HA -0.022 nan 4.420 nan 0.000 0.268 291 P C -0.778 176.543 177.300 0.035 0.000 1.204 291 P CA -0.118 62.993 63.100 0.017 0.000 0.768 291 P CB 0.402 32.108 31.700 0.012 0.000 0.842 292 R N 1.917 122.435 120.500 0.032 0.000 2.504 292 R HA 0.052 4.392 4.340 0.000 0.000 0.291 292 R C 0.104 176.498 176.300 0.158 0.000 0.974 292 R CA -0.103 56.039 56.100 0.071 0.000 1.077 292 R CB 0.210 30.467 30.300 -0.072 0.000 0.926 292 R HN 0.504 nan 8.270 nan 0.000 0.407 293 E N 2.961 123.267 120.200 0.177 0.000 2.197 293 E HA 0.049 4.399 4.350 0.000 0.000 0.281 293 E C -0.990 175.677 176.600 0.112 0.000 0.995 293 E CA -0.787 55.686 56.400 0.122 0.000 0.808 293 E CB 1.148 30.869 29.700 0.035 0.000 1.093 293 E HN 0.641 nan 8.360 nan 0.000 0.394 294 E N 2.854 123.049 120.200 -0.008 0.000 2.344 294 E HA 0.004 4.354 4.350 0.000 0.000 0.270 294 E C -0.851 175.596 176.600 -0.256 0.000 1.021 294 E CA 0.070 56.324 56.400 -0.245 0.000 0.887 294 E CB 0.643 30.260 29.700 -0.137 0.000 0.997 294 E HN 0.340 nan 8.360 nan 0.000 0.429 295 Q N 2.842 122.473 119.800 -0.283 0.000 2.248 295 Q HA 0.161 4.501 4.340 0.000 0.000 0.263 295 Q C 0.227 176.135 176.000 -0.153 0.000 1.007 295 Q CA -0.359 55.301 55.803 -0.239 0.000 0.877 295 Q CB 0.745 29.410 28.738 -0.122 0.000 1.315 295 Q HN 0.786 nan 8.270 nan 0.000 0.454 296 Y N 0.643 120.926 120.300 -0.029 0.000 2.421 296 Y HA -0.193 4.357 4.550 -0.000 0.000 0.292 296 Y C 1.221 177.109 175.900 -0.021 0.000 1.136 296 Y CA 0.716 58.803 58.100 -0.023 0.000 1.255 296 Y CB 0.260 38.711 38.460 -0.015 0.000 0.991 296 Y HN 0.583 nan 8.280 nan 0.000 0.552 297 N N -1.042 117.729 118.700 0.118 0.000 2.455 297 N HA 0.029 4.769 4.740 0.000 0.000 0.258 297 N C -0.209 175.326 175.510 0.042 0.000 1.158 297 N CA 0.247 53.340 53.050 0.073 0.000 0.893 297 N CB 0.051 38.576 38.487 0.063 0.000 1.173 297 N HN -0.126 nan 8.380 nan 0.000 0.503 298 S N -1.322 114.398 115.700 0.032 0.000 3.614 298 S HA -0.169 4.301 4.470 0.000 0.000 0.360 298 S C -0.036 174.602 174.600 0.063 0.000 1.023 298 S CA 1.090 59.303 58.200 0.021 0.000 1.114 298 S CB -2.098 61.093 63.200 -0.014 0.000 0.907 298 S HN 0.958 nan 8.310 nan 0.000 0.470 299 T N -2.353 112.187 114.554 -0.024 0.000 2.762 299 T HA 0.729 5.079 4.350 0.000 0.000 0.301 299 T C -0.854 173.705 174.700 -0.235 0.000 1.299 299 T CA -0.895 61.187 62.100 -0.031 0.000 1.005 299 T CB 1.148 70.053 68.868 0.062 0.000 1.377 299 T HN 0.055 nan 8.240 nan 0.000 0.504 300 Y N -0.085 120.225 120.300 0.018 0.000 2.534 300 Y HA 0.776 5.326 4.550 -0.000 0.000 0.329 300 Y C 0.748 176.667 175.900 0.032 0.000 1.154 300 Y CA -1.092 57.005 58.100 -0.004 0.000 1.192 300 Y CB 1.616 40.055 38.460 -0.036 0.000 1.275 300 Y HN 0.760 nan 8.280 nan 0.000 0.491 301 R N 1.268 121.901 120.500 0.221 0.000 2.473 301 R HA 0.663 5.003 4.340 0.000 0.000 0.303 301 R C -2.408 174.003 176.300 0.184 0.000 1.002 301 R CA -0.447 55.755 56.100 0.170 0.000 0.884 301 R CB 0.836 31.198 30.300 0.102 0.000 1.173 301 R HN 0.541 nan 8.270 nan 0.000 0.464 302 V N 4.248 124.290 119.914 0.214 0.000 2.547 302 V HA 0.575 4.695 4.120 0.000 0.000 0.299 302 V C -0.254 175.996 176.094 0.259 0.000 1.040 302 V CA -0.822 61.621 62.300 0.237 0.000 0.913 302 V CB 1.731 33.738 31.823 0.306 0.000 0.992 302 V HN 0.455 nan 8.190 nan 0.000 0.449 303 V N 2.540 122.533 119.914 0.133 0.000 2.735 303 V HA 0.690 4.810 4.120 0.000 0.000 0.310 303 V C -0.216 175.743 176.094 -0.224 0.000 1.061 303 V CA -0.303 62.015 62.300 0.030 0.000 0.913 303 V CB 2.151 33.989 31.823 0.026 0.000 1.005 303 V HN 0.913 nan 8.190 nan 0.000 0.428 304 S N 2.602 118.103 115.700 -0.333 0.000 2.594 304 S HA 0.784 5.254 4.470 0.000 0.000 0.296 304 S C -0.966 173.574 174.600 -0.099 0.000 1.124 304 S CA -0.469 57.457 58.200 -0.456 0.000 1.011 304 S CB 1.558 64.043 63.200 -1.191 0.000 1.016 304 S HN 1.162 nan 8.310 nan 0.000 0.485 305 V N 3.985 123.778 119.914 -0.201 0.000 2.864 305 V HA 0.773 4.893 4.120 0.000 0.000 0.314 305 V C -1.157 174.606 176.094 -0.552 0.000 1.073 305 V CA -0.820 61.307 62.300 -0.288 0.000 0.956 305 V CB 1.789 33.488 31.823 -0.208 0.000 1.023 305 V HN 0.838 nan 8.190 nan 0.000 0.435 306 L N 3.490 124.275 121.223 -0.730 0.000 2.372 306 L HA 0.511 4.851 4.340 0.000 0.000 0.273 306 L C 0.225 176.805 176.870 -0.484 0.000 0.989 306 L CA -0.128 54.233 54.840 -0.797 0.000 0.841 306 L CB 1.906 43.166 42.059 -1.332 0.000 1.225 306 L HN 0.963 nan 8.230 nan 0.000 0.414 307 T N 3.254 117.611 114.554 -0.328 0.000 2.926 307 T HA 0.300 4.650 4.350 0.000 0.000 0.307 307 T C -0.156 174.415 174.700 -0.215 0.000 1.059 307 T CA -0.104 61.853 62.100 -0.237 0.000 1.122 307 T CB 0.984 69.759 68.868 -0.154 0.000 0.972 307 T HN 0.450 nan 8.240 nan 0.000 0.545 308 V N 1.647 121.443 119.914 -0.196 0.000 2.823 308 V HA 0.680 4.800 4.120 0.000 0.000 0.312 308 V C -0.781 175.313 176.094 0.001 0.000 1.072 308 V CA -1.388 60.849 62.300 -0.106 0.000 0.937 308 V CB 1.507 33.174 31.823 -0.260 0.000 1.013 308 V HN 0.491 nan 8.190 nan 0.000 0.430 309 L N 3.050 124.334 121.223 0.101 0.000 2.360 309 L HA 0.367 4.707 4.340 0.000 0.000 0.276 309 L C 1.669 178.635 176.870 0.160 0.000 1.121 309 L CA 0.447 55.359 54.840 0.120 0.000 0.845 309 L CB -0.335 41.801 42.059 0.128 0.000 1.143 309 L HN 1.039 nan 8.230 nan 0.000 0.452 310 H N 2.441 121.545 119.070 0.057 0.000 2.337 310 H HA -0.278 4.278 4.556 0.000 0.000 0.288 310 H C 1.547 176.944 175.328 0.115 0.000 1.117 310 H CA 2.741 58.828 56.048 0.066 0.000 1.205 310 H CB 0.496 30.285 29.762 0.045 0.000 1.353 310 H HN 0.725 nan 8.280 nan 0.000 0.480 311 Q N -0.209 119.714 119.800 0.206 0.000 2.245 311 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 311 Q C 1.425 177.489 176.000 0.107 0.000 0.955 311 Q CA 1.168 57.059 55.803 0.145 0.000 0.870 311 Q CB 0.062 28.910 28.738 0.184 0.000 0.945 311 Q HN 0.597 nan 8.270 nan 0.000 0.461 312 D N 0.580 121.074 120.400 0.156 0.000 2.117 312 D HA -0.130 4.510 4.640 0.000 0.000 0.198 312 D C 1.547 177.981 176.300 0.222 0.000 0.982 312 D CA 0.743 54.851 54.000 0.181 0.000 0.828 312 D CB -0.336 40.626 40.800 0.270 0.000 0.967 312 D HN 0.368 nan 8.370 nan 0.000 0.464 313 W N 1.626 122.987 121.300 0.100 0.000 2.379 313 W HA -0.092 4.568 4.660 -0.000 0.000 0.307 313 W C 1.682 178.198 176.519 -0.005 0.000 1.200 313 W CA 0.664 58.059 57.345 0.084 0.000 1.297 313 W CB -0.302 29.137 29.460 -0.034 0.000 1.140 313 W HN -0.066 nan 8.180 nan 0.000 0.507 314 L N 0.687 121.893 121.223 -0.029 0.000 2.456 314 L HA -0.149 4.191 4.340 0.000 0.000 0.224 314 L C 1.108 177.907 176.870 -0.118 0.000 1.148 314 L CA 1.028 55.790 54.840 -0.131 0.000 0.825 314 L CB -0.856 41.123 42.059 -0.134 0.000 0.937 314 L HN 0.050 nan 8.230 nan 0.000 0.450 315 N N -0.317 118.333 118.700 -0.085 0.000 2.251 315 N HA 0.106 4.846 4.740 0.000 0.000 0.217 315 N C 1.035 176.482 175.510 -0.105 0.000 1.124 315 N CA 0.372 53.387 53.050 -0.058 0.000 0.843 315 N CB 0.594 39.075 38.487 -0.011 0.000 1.024 315 N HN 0.323 nan 8.380 nan 0.000 0.501 316 G N 1.458 110.133 108.800 -0.209 0.000 2.160 316 G HA2 -0.315 3.645 3.960 0.000 0.000 0.251 316 G HA3 -0.315 3.645 3.960 0.000 0.000 0.251 316 G C 0.152 174.932 174.900 -0.201 0.000 1.008 316 G CA 0.165 45.114 45.100 -0.251 0.000 0.724 316 G HN 0.202 nan 8.290 nan 0.000 0.514 317 K N 0.970 121.279 120.400 -0.152 0.000 2.469 317 K HA 0.359 4.679 4.320 0.000 0.000 0.274 317 K C 0.795 177.245 176.600 -0.249 0.000 0.983 317 K CA 0.443 56.619 56.287 -0.185 0.000 0.974 317 K CB 0.323 32.705 32.500 -0.196 0.000 0.913 317 K HN 0.485 nan 8.250 nan 0.000 0.493 318 E N 2.396 122.432 120.200 -0.273 0.000 2.197 318 E HA 0.158 4.508 4.350 0.000 0.000 0.281 318 E C -0.968 175.468 176.600 -0.272 0.000 0.995 318 E CA -0.584 55.720 56.400 -0.160 0.000 0.808 318 E CB 0.934 30.589 29.700 -0.075 0.000 1.093 318 E HN 0.363 nan 8.360 nan 0.000 0.394 319 Y N 1.760 122.181 120.300 0.202 0.000 2.328 319 Y HA 0.273 4.823 4.550 -0.000 0.000 0.337 319 Y C 0.198 176.266 175.900 0.280 0.000 0.966 319 Y CA -0.783 57.502 58.100 0.308 0.000 1.136 319 Y CB 1.458 40.164 38.460 0.410 0.000 1.170 319 Y HN 0.337 nan 8.280 nan 0.000 0.470 320 K N 2.912 123.531 120.400 0.366 0.000 2.292 320 K HA 0.677 4.997 4.320 0.000 0.000 0.257 320 K C -1.541 175.114 176.600 0.092 0.000 0.940 320 K CA -0.544 55.860 56.287 0.195 0.000 0.811 320 K CB 1.268 33.825 32.500 0.095 0.000 1.120 320 K HN 0.774 nan 8.250 nan 0.000 0.428 321 c N 5.199 123.666 118.600 -0.222 0.000 2.281 321 c HA 0.520 5.090 4.570 0.000 0.000 0.323 321 c C -0.846 173.066 174.090 -0.296 0.000 1.270 321 c CA -0.715 55.206 56.329 -0.679 0.000 1.559 321 c CB -0.306 41.605 42.510 -0.998 0.000 2.239 321 c HN 1.001 nan 8.230 nan 0.000 0.488 322 K N 5.137 125.422 120.400 -0.190 0.000 2.213 322 K HA 0.692 5.012 4.320 0.000 0.000 0.270 322 K C -1.197 175.296 176.600 -0.179 0.000 1.002 322 K CA -0.410 55.822 56.287 -0.092 0.000 0.868 322 K CB 1.193 33.744 32.500 0.085 0.000 1.093 322 K HN 0.647 nan 8.250 nan 0.000 0.454 323 V N 3.546 123.338 119.914 -0.203 0.000 2.448 323 V HA 0.362 4.482 4.120 0.000 0.000 0.295 323 V C -0.853 175.102 176.094 -0.232 0.000 1.025 323 V CA -0.731 61.387 62.300 -0.304 0.000 0.859 323 V CB 1.603 33.244 31.823 -0.303 0.000 0.988 323 V HN 0.924 nan 8.190 nan 0.000 0.431 324 S N 4.477 120.024 115.700 -0.255 0.000 2.557 324 S HA 0.717 5.187 4.470 0.000 0.000 0.291 324 S C -0.847 173.651 174.600 -0.170 0.000 1.116 324 S CA -0.834 57.265 58.200 -0.168 0.000 0.992 324 S CB 2.002 65.132 63.200 -0.117 0.000 1.028 324 S HN 0.811 nan 8.310 nan 0.000 0.484 325 N N 1.332 119.958 118.700 -0.123 0.000 2.405 325 N HA 0.202 4.942 4.740 0.000 0.000 0.274 325 N C 0.276 175.747 175.510 -0.065 0.000 1.170 325 N CA -0.574 52.416 53.050 -0.100 0.000 0.848 325 N CB 1.844 40.267 38.487 -0.106 0.000 1.629 325 N HN 0.485 nan 8.380 nan 0.000 0.481 326 K N 2.043 122.414 120.400 -0.049 0.000 2.127 326 K HA -0.080 4.240 4.320 0.000 0.000 0.208 326 K C 1.016 177.601 176.600 -0.024 0.000 1.047 326 K CA 1.703 57.971 56.287 -0.032 0.000 0.927 326 K CB -0.456 32.031 32.500 -0.022 0.000 0.716 326 K HN 0.614 nan 8.250 nan 0.000 0.450 327 A N 0.882 123.689 122.820 -0.021 0.000 2.346 327 A HA 0.140 4.460 4.320 0.000 0.000 0.242 327 A C -0.150 177.421 177.584 -0.022 0.000 1.323 327 A CA -0.087 51.942 52.037 -0.012 0.000 0.940 327 A CB -0.132 18.869 19.000 0.002 0.000 0.943 327 A HN 0.141 nan 8.150 nan 0.000 0.501 328 L N 0.793 121.996 121.223 -0.034 0.000 2.377 328 L HA 0.390 4.730 4.340 0.000 0.000 0.270 328 L C -1.225 175.622 176.870 -0.039 0.000 0.991 328 L CA -1.711 53.103 54.840 -0.042 0.000 0.851 328 L CB 1.685 43.706 42.059 -0.062 0.000 1.218 328 L HN 0.063 nan 8.230 nan 0.000 0.420 329 P HA -0.139 nan 4.420 nan 0.000 0.214 329 P C 0.008 177.287 177.300 -0.034 0.000 1.169 329 P CA 1.147 64.230 63.100 -0.029 0.000 0.908 329 P CB 0.504 32.189 31.700 -0.026 0.000 0.791 330 A N -0.631 122.164 122.820 -0.041 0.000 2.401 330 A HA 0.648 4.968 4.320 0.000 0.000 0.310 330 A C -2.724 174.824 177.584 -0.060 0.000 1.075 330 A CA -1.897 50.112 52.037 -0.046 0.000 0.746 330 A CB 0.459 19.433 19.000 -0.043 0.000 1.277 330 A HN -0.053 nan 8.150 nan 0.000 0.425 331 P HA 0.173 nan 4.420 nan 0.000 0.267 331 P C -0.823 176.423 177.300 -0.090 0.000 1.201 331 P CA 0.358 63.408 63.100 -0.083 0.000 0.775 331 P CB 0.325 31.981 31.700 -0.073 0.000 0.854 332 I N 2.165 122.668 120.570 -0.112 0.000 2.339 332 I HA 0.214 4.384 4.170 0.000 0.000 0.290 332 I C 0.657 176.699 176.117 -0.125 0.000 0.994 332 I CA -0.365 60.864 61.300 -0.118 0.000 1.191 332 I CB 0.974 38.891 38.000 -0.137 0.000 1.343 332 I HN 0.273 nan 8.210 nan 0.000 0.458 333 E N 6.510 126.643 120.200 -0.111 0.000 2.214 333 E HA 0.514 4.864 4.350 0.000 0.000 0.274 333 E C -0.863 175.676 176.600 -0.103 0.000 0.977 333 E CA -0.963 55.372 56.400 -0.108 0.000 0.827 333 E CB 2.049 31.686 29.700 -0.105 0.000 1.130 333 E HN 0.308 nan 8.360 nan 0.000 0.394 334 K N 1.384 121.728 120.400 -0.094 0.000 2.502 334 K HA 0.494 4.814 4.320 0.000 0.000 0.257 334 K C -1.081 175.510 176.600 -0.016 0.000 0.938 334 K CA -0.665 55.581 56.287 -0.069 0.000 0.819 334 K CB 2.411 34.856 32.500 -0.091 0.000 1.333 334 K HN 0.477 nan 8.250 nan 0.000 0.434 335 T N 2.053 116.617 114.554 0.017 0.000 2.900 335 T HA 0.740 5.090 4.350 0.000 0.000 0.295 335 T C -0.075 174.695 174.700 0.117 0.000 1.044 335 T CA -0.777 61.368 62.100 0.076 0.000 0.995 335 T CB 1.333 70.227 68.868 0.042 0.000 1.072 335 T HN 0.654 nan 8.240 nan 0.000 0.473 336 I N -1.282 119.413 120.570 0.208 0.000 3.279 336 I HA 0.936 5.106 4.170 0.000 0.000 0.315 336 I C -1.113 175.174 176.117 0.283 0.000 1.225 336 I CA -1.130 60.318 61.300 0.247 0.000 0.947 336 I CB 2.438 40.633 38.000 0.326 0.000 1.293 336 I HN 0.866 nan 8.210 nan 0.000 0.468 337 S N 0.383 116.183 115.700 0.167 0.000 2.735 337 S HA 0.242 4.712 4.470 0.000 0.000 0.279 337 S C -1.082 173.185 174.600 -0.556 0.000 0.989 337 S CA -1.179 56.840 58.200 -0.301 0.000 0.883 337 S CB 0.780 63.877 63.200 -0.171 0.000 1.117 337 S HN 1.058 nan 8.310 nan 0.000 0.458 338 K N 0.735 120.444 120.400 -1.152 0.000 2.542 338 K HA 0.394 4.714 4.320 0.000 0.000 0.276 338 K C 0.749 177.195 176.600 -0.255 0.000 0.963 338 K CA 0.461 56.361 56.287 -0.645 0.000 0.975 338 K CB 0.078 32.153 32.500 -0.709 0.000 0.901 338 K HN 1.012 nan 8.250 nan 0.000 0.506 339 A N 3.723 126.472 122.820 -0.118 0.000 2.483 339 A HA 0.084 4.404 4.320 0.000 0.000 0.238 339 A C -0.288 177.311 177.584 0.025 0.000 1.070 339 A CA 0.133 52.155 52.037 -0.023 0.000 0.770 339 A CB 0.232 19.220 19.000 -0.020 0.000 1.008 339 A HN 0.710 nan 8.150 nan 0.000 0.497 340 K N 0.441 120.885 120.400 0.075 0.000 2.090 340 K HA 0.590 4.911 4.320 0.000 0.000 0.250 340 K C 0.273 176.992 176.600 0.199 0.000 1.004 340 K CA 0.401 56.739 56.287 0.085 0.000 0.919 340 K CB 0.944 33.469 32.500 0.043 0.000 1.045 340 K HN 1.577 nan 8.250 nan 0.000 0.471 341 G N 1.073 109.958 108.800 0.141 0.000 2.885 341 G HA2 -0.149 3.811 3.960 0.000 0.000 0.685 341 G HA3 -0.149 3.811 3.960 0.000 0.000 0.685 341 G C -1.054 173.924 174.900 0.130 0.000 1.216 341 G CA -0.956 44.199 45.100 0.091 0.000 0.790 341 G HN 0.522 nan 8.290 nan 0.000 0.631 342 Q N 1.643 121.449 119.800 0.010 0.000 2.286 342 Q HA 0.444 4.784 4.340 0.000 0.000 0.290 342 Q C -1.903 174.184 176.000 0.145 0.000 1.049 342 Q CA -0.177 55.658 55.803 0.053 0.000 0.923 342 Q CB 0.473 29.213 28.738 0.003 0.000 1.183 342 Q HN 0.451 nan 8.270 nan 0.000 0.383 343 P HA 0.189 nan 4.420 nan 0.000 0.272 343 P C -1.218 176.254 177.300 0.286 0.000 1.223 343 P CA -0.022 63.288 63.100 0.351 0.000 0.784 343 P CB 0.805 32.657 31.700 0.254 0.000 0.923 344 R N 1.480 122.200 120.500 0.367 0.000 2.575 344 R HA 0.284 4.624 4.340 0.000 0.000 0.293 344 R C -0.463 175.984 176.300 0.245 0.000 0.983 344 R CA -0.782 55.468 56.100 0.251 0.000 0.887 344 R CB 2.027 32.454 30.300 0.212 0.000 1.184 344 R HN 0.522 nan 8.270 nan 0.000 0.445 345 E N 5.257 125.557 120.200 0.166 0.000 2.217 345 E HA 0.142 4.492 4.350 0.000 0.000 0.279 345 E C -1.875 174.753 176.600 0.046 0.000 1.068 345 E CA -1.641 54.824 56.400 0.107 0.000 0.882 345 E CB 0.792 30.531 29.700 0.066 0.000 1.039 345 E HN 0.199 nan 8.360 nan 0.000 0.418 346 P HA 0.057 nan 4.420 nan 0.000 0.274 346 P C -1.121 176.121 177.300 -0.097 0.000 1.246 346 P CA -0.273 62.831 63.100 0.006 0.000 0.795 346 P CB 0.978 32.658 31.700 -0.033 0.000 1.006 347 Q N -0.062 119.666 119.800 -0.120 0.000 2.274 347 Q HA 0.533 4.873 4.340 0.000 0.000 0.260 347 Q C -0.844 174.869 176.000 -0.477 0.000 0.974 347 Q CA -0.859 54.747 55.803 -0.329 0.000 0.876 347 Q CB 1.939 30.471 28.738 -0.344 0.000 1.297 347 Q HN 0.165 nan 8.270 nan 0.000 0.446 348 V N 2.741 122.286 119.914 -0.614 0.000 2.448 348 V HA 0.461 4.581 4.120 0.000 0.000 0.295 348 V C -1.305 174.433 176.094 -0.594 0.000 1.025 348 V CA -0.787 61.223 62.300 -0.485 0.000 0.859 348 V CB 0.566 32.183 31.823 -0.343 0.000 0.988 348 V HN 0.625 nan 8.190 nan 0.000 0.431 349 Y N 1.773 122.053 120.300 -0.033 0.000 2.391 349 Y HA 0.626 5.176 4.550 0.000 0.000 0.341 349 Y C 0.605 176.534 175.900 0.048 0.000 0.965 349 Y CA -0.977 57.129 58.100 0.010 0.000 1.067 349 Y CB 2.278 40.752 38.460 0.024 0.000 1.199 349 Y HN 0.696 nan 8.280 nan 0.000 0.450 350 T N 2.182 116.875 114.554 0.232 0.000 2.824 350 T HA 0.848 5.198 4.350 0.000 0.000 0.280 350 T C -0.824 174.009 174.700 0.223 0.000 0.995 350 T CA -0.786 61.451 62.100 0.228 0.000 1.009 350 T CB 0.800 69.795 68.868 0.212 0.000 0.955 350 T HN 0.496 nan 8.240 nan 0.000 0.452 351 L N 3.947 125.292 121.223 0.203 0.000 2.409 351 L HA 0.509 4.849 4.340 0.000 0.000 0.272 351 L C -2.290 174.605 176.870 0.041 0.000 0.980 351 L CA -2.566 52.351 54.840 0.127 0.000 0.826 351 L CB 2.366 44.496 42.059 0.118 0.000 1.268 351 L HN 0.455 nan 8.230 nan 0.000 0.407 352 P HA 0.169 nan 4.420 nan 0.000 0.272 352 P C -2.648 174.537 177.300 -0.192 0.000 1.248 352 P CA -0.892 62.153 63.100 -0.090 0.000 0.799 352 P CB -0.446 31.326 31.700 0.120 0.000 0.997 353 P HA 0.138 nan 4.420 nan 0.000 0.276 353 P C -0.105 177.116 177.300 -0.132 0.000 1.244 353 P CA -0.304 62.624 63.100 -0.286 0.000 0.801 353 P CB 0.316 31.754 31.700 -0.436 0.000 1.006 354 S N 1.017 116.656 115.700 -0.102 0.000 2.564 354 S HA 0.071 4.541 4.470 0.000 0.000 0.278 354 S C 1.467 176.048 174.600 -0.032 0.000 1.333 354 S CA -0.313 57.856 58.200 -0.051 0.000 1.048 354 S CB 0.200 63.370 63.200 -0.051 0.000 0.900 354 S HN 0.345 nan 8.310 nan 0.000 0.505 355 R N 2.806 123.305 120.500 -0.001 0.000 2.154 355 R HA -0.151 4.189 4.340 0.000 0.000 0.248 355 R C 1.161 177.464 176.300 0.005 0.000 1.155 355 R CA 2.616 58.727 56.100 0.018 0.000 0.979 355 R CB -0.888 29.428 30.300 0.026 0.000 0.869 355 R HN 0.887 nan 8.270 nan 0.000 0.452 356 D N -1.008 119.387 120.400 -0.009 0.000 2.336 356 D HA -0.086 4.554 4.640 0.000 0.000 0.229 356 D C 1.176 177.462 176.300 -0.024 0.000 1.061 356 D CA 0.416 54.408 54.000 -0.012 0.000 0.875 356 D CB -0.157 40.636 40.800 -0.013 0.000 0.904 356 D HN 0.602 nan 8.370 nan 0.000 0.525 357 E N -0.330 119.847 120.200 -0.039 0.000 2.447 357 E HA 0.013 4.363 4.350 0.000 0.000 0.195 357 E C 0.999 177.574 176.600 -0.042 0.000 1.028 357 E CA -0.083 56.284 56.400 -0.056 0.000 0.876 357 E CB 0.043 29.686 29.700 -0.095 0.000 0.885 357 E HN 0.075 nan 8.360 nan 0.000 0.500 358 L N 1.127 122.340 121.223 -0.017 0.000 2.675 358 L HA -0.023 4.317 4.340 0.000 0.000 0.238 358 L C 1.996 178.876 176.870 0.016 0.000 1.155 358 L CA 1.407 56.256 54.840 0.015 0.000 0.881 358 L CB -0.426 41.665 42.059 0.052 0.000 1.008 358 L HN 0.252 nan 8.230 nan 0.000 0.443 359 T N -5.105 109.450 114.554 0.002 0.000 3.086 359 T HA 0.125 4.475 4.350 0.000 0.000 0.250 359 T C 0.976 175.675 174.700 -0.002 0.000 1.074 359 T CA -0.217 61.885 62.100 0.004 0.000 0.988 359 T CB 0.265 69.133 68.868 -0.000 0.000 0.988 359 T HN 0.017 nan 8.240 nan 0.000 0.530 360 K N 2.303 122.698 120.400 -0.009 0.000 2.209 360 K HA 0.312 4.632 4.320 0.000 0.000 0.238 360 K C 0.866 177.462 176.600 -0.007 0.000 1.028 360 K CA -0.522 55.756 56.287 -0.015 0.000 0.935 360 K CB 0.467 32.949 32.500 -0.030 0.000 1.162 360 K HN 0.162 nan 8.250 nan 0.000 0.485 361 N N 0.141 118.836 118.700 -0.009 0.000 2.392 361 N HA -0.090 4.650 4.740 0.000 0.000 0.177 361 N C -0.300 175.206 175.510 -0.005 0.000 1.066 361 N CA 0.465 53.515 53.050 -0.000 0.000 0.895 361 N CB 0.481 38.968 38.487 0.000 0.000 0.988 361 N HN 0.432 nan 8.380 nan 0.000 0.457 362 Q N 0.650 120.433 119.800 -0.029 0.000 2.375 362 Q HA 0.554 4.894 4.340 0.000 0.000 0.271 362 Q C -0.837 175.106 176.000 -0.095 0.000 1.074 362 Q CA -1.098 54.674 55.803 -0.053 0.000 0.808 362 Q CB 3.270 31.973 28.738 -0.058 0.000 1.327 362 Q HN 0.100 nan 8.270 nan 0.000 0.441 363 V N -1.424 118.401 119.914 -0.149 0.000 2.881 363 V HA 0.760 4.880 4.120 0.000 0.000 0.316 363 V C -0.437 175.460 176.094 -0.330 0.000 1.070 363 V CA -0.675 61.477 62.300 -0.248 0.000 0.976 363 V CB 2.062 33.673 31.823 -0.353 0.000 1.038 363 V HN 0.699 nan 8.190 nan 0.000 0.446 364 S N 3.626 119.113 115.700 -0.356 0.000 2.474 364 S HA 0.687 5.157 4.470 0.000 0.000 0.321 364 S C -0.448 173.878 174.600 -0.456 0.000 1.080 364 S CA -0.505 57.480 58.200 -0.358 0.000 1.106 364 S CB 0.774 63.831 63.200 -0.239 0.000 0.984 364 S HN 0.665 nan 8.310 nan 0.000 0.464 365 L N 2.711 123.597 121.223 -0.562 0.000 2.325 365 L HA 0.558 4.898 4.340 0.000 0.000 0.279 365 L C 0.237 176.926 176.870 -0.301 0.000 1.054 365 L CA -0.406 54.105 54.840 -0.548 0.000 0.804 365 L CB 1.522 43.125 42.059 -0.761 0.000 1.200 365 L HN 0.475 nan 8.230 nan 0.000 0.436 366 T N 1.221 115.759 114.554 -0.026 0.000 2.841 366 T HA 0.293 4.643 4.350 0.000 0.000 0.283 366 T C -1.054 173.903 174.700 0.428 0.000 1.000 366 T CA -0.319 61.900 62.100 0.200 0.000 0.977 366 T CB 1.551 70.496 68.868 0.127 0.000 0.979 366 T HN 0.624 nan 8.240 nan 0.000 0.446 367 c N 5.457 124.387 118.600 0.550 0.000 2.322 367 c HA 0.775 5.345 4.570 0.000 0.000 0.324 367 c C -0.750 173.508 174.090 0.280 0.000 1.249 367 c CA -0.889 55.649 56.329 0.348 0.000 1.453 367 c CB -0.802 41.772 42.510 0.108 0.000 2.145 367 c HN 0.827 nan 8.230 nan 0.000 0.466 368 L N 7.607 128.950 121.223 0.199 0.000 2.280 368 L HA 0.694 5.034 4.340 0.000 0.000 0.287 368 L C -0.657 176.209 176.870 -0.006 0.000 1.023 368 L CA 0.125 54.979 54.840 0.024 0.000 0.819 368 L CB 1.481 43.577 42.059 0.061 0.000 1.212 368 L HN 0.520 nan 8.230 nan 0.000 0.420 369 V N 6.138 126.036 119.914 -0.027 0.000 2.313 369 V HA 0.483 4.603 4.120 0.000 0.000 0.278 369 V C -0.136 176.090 176.094 0.220 0.000 1.017 369 V CA -0.622 61.684 62.300 0.010 0.000 0.823 369 V CB 0.837 32.611 31.823 -0.081 0.000 1.010 369 V HN 0.845 nan 8.190 nan 0.000 0.443 370 K N 2.618 123.126 120.400 0.180 0.000 2.385 370 K HA 0.846 5.166 4.320 0.000 0.000 0.248 370 K C 0.467 177.191 176.600 0.205 0.000 0.955 370 K CA -0.276 56.155 56.287 0.239 0.000 0.816 370 K CB 2.153 34.740 32.500 0.144 0.000 1.250 370 K HN 0.844 nan 8.250 nan 0.000 0.434 371 G N 1.483 110.375 108.800 0.154 0.000 2.149 371 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 371 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 371 G C -0.484 174.506 174.900 0.149 0.000 1.018 371 G CA 0.350 45.513 45.100 0.104 0.000 0.728 371 G HN 0.668 nan 8.290 nan 0.000 0.508 372 F N -1.224 118.745 119.950 0.033 0.000 2.440 372 F HA 0.911 5.438 4.527 0.000 0.000 0.328 372 F C -0.319 175.609 175.800 0.214 0.000 1.070 372 F CA -2.752 55.197 58.000 -0.085 0.000 1.011 372 F CB 1.320 39.981 39.000 -0.564 0.000 1.226 372 F HN 0.230 nan 8.300 nan 0.000 0.491 373 Y N 2.279 122.782 120.300 0.338 0.000 2.465 373 Y HA 0.407 4.957 4.550 -0.000 0.000 0.323 373 Y C -2.944 173.245 175.900 0.480 0.000 1.191 373 Y CA -2.194 56.144 58.100 0.397 0.000 1.082 373 Y CB 2.130 40.742 38.460 0.254 0.000 1.334 373 Y HN 0.557 nan 8.280 nan 0.000 0.449 374 P HA 0.061 nan 4.420 nan 0.000 0.277 374 P C 0.357 177.535 177.300 -0.203 0.000 1.276 374 P CA 0.380 62.978 63.100 -0.837 0.000 0.788 374 P CB 0.957 32.315 31.700 -0.570 0.000 1.114 375 S N -2.289 113.078 115.700 -0.555 0.000 2.555 375 S HA -0.052 4.418 4.470 0.000 0.000 0.230 375 S C 0.453 174.994 174.600 -0.099 0.000 0.978 375 S CA 0.264 58.113 58.200 -0.585 0.000 0.934 375 S CB -0.979 61.358 63.200 -1.439 0.000 0.766 375 S HN 0.284 nan 8.310 nan 0.000 0.533 376 D N 1.609 121.987 120.400 -0.036 0.000 2.371 376 D HA 0.465 5.105 4.640 0.000 0.000 0.256 376 D C -0.369 175.967 176.300 0.059 0.000 1.193 376 D CA 0.330 54.330 54.000 0.000 0.000 0.881 376 D CB 0.851 41.653 40.800 0.004 0.000 1.143 376 D HN 0.417 nan 8.370 nan 0.000 0.473 377 I N 0.451 121.024 120.570 0.005 0.000 3.093 377 I HA 0.584 4.754 4.170 0.000 0.000 0.308 377 I C -1.662 174.411 176.117 -0.074 0.000 1.303 377 I CA -0.737 60.524 61.300 -0.066 0.000 0.975 377 I CB 1.936 39.746 38.000 -0.317 0.000 1.286 377 I HN 0.389 nan 8.210 nan 0.000 0.459 378 A N 4.613 127.379 122.820 -0.090 0.000 2.435 378 A HA 0.875 5.195 4.320 0.000 0.000 0.304 378 A C -1.870 175.666 177.584 -0.080 0.000 1.064 378 A CA -0.463 51.544 52.037 -0.050 0.000 0.727 378 A CB 2.010 20.997 19.000 -0.023 0.000 1.284 378 A HN 0.396 nan 8.150 nan 0.000 0.415 379 V N 2.218 122.112 119.914 -0.034 0.000 2.655 379 V HA 0.524 4.644 4.120 0.000 0.000 0.301 379 V C -0.896 175.178 176.094 -0.033 0.000 1.082 379 V CA -0.448 61.798 62.300 -0.089 0.000 0.899 379 V CB 1.750 33.513 31.823 -0.099 0.000 1.014 379 V HN 1.072 nan 8.190 nan 0.000 0.429 380 E N 3.276 123.375 120.200 -0.168 0.000 2.292 380 E HA 0.499 4.849 4.350 0.000 0.000 0.272 380 E C -1.740 174.603 176.600 -0.428 0.000 0.881 380 E CA -0.896 55.375 56.400 -0.216 0.000 0.754 380 E CB 1.823 31.565 29.700 0.069 0.000 1.201 380 E HN 0.461 nan 8.360 nan 0.000 0.425 381 W N 1.863 122.685 121.300 -0.796 0.000 2.283 381 W HA 0.318 4.978 4.660 -0.000 0.000 0.341 381 W C 0.195 176.617 176.519 -0.161 0.000 1.206 381 W CA 0.271 57.357 57.345 -0.433 0.000 1.294 381 W CB 1.157 30.319 29.460 -0.497 0.000 1.154 381 W HN 0.607 nan 8.180 nan 0.000 0.613 382 E N 0.353 120.718 120.200 0.275 0.000 2.388 382 E HA 0.600 4.950 4.350 0.000 0.000 0.280 382 E C -1.566 175.159 176.600 0.209 0.000 1.019 382 E CA -1.187 55.338 56.400 0.209 0.000 0.806 382 E CB 1.864 31.632 29.700 0.113 0.000 1.246 382 E HN 0.135 nan 8.360 nan 0.000 0.443 383 S N 0.917 116.680 115.700 0.105 0.000 2.546 383 S HA 0.313 4.783 4.470 0.000 0.000 0.274 383 S C -0.619 173.951 174.600 -0.050 0.000 1.121 383 S CA -0.637 57.532 58.200 -0.053 0.000 0.887 383 S CB 0.789 63.832 63.200 -0.261 0.000 1.094 383 S HN 0.645 nan 8.310 nan 0.000 0.474 384 N N 2.329 120.978 118.700 -0.085 0.000 2.704 384 N HA -0.251 4.489 4.740 0.000 0.000 0.259 384 N C 1.048 176.548 175.510 -0.016 0.000 0.957 384 N CA 1.754 54.773 53.050 -0.053 0.000 0.804 384 N CB -1.509 36.936 38.487 -0.070 0.000 0.917 384 N HN 1.354 nan 8.380 nan 0.000 0.545 385 G N -0.808 107.993 108.800 0.003 0.000 4.365 385 G HA2 -0.340 3.620 3.960 0.000 0.000 0.214 385 G HA3 -0.340 3.620 3.960 0.000 0.000 0.214 385 G C -0.124 174.796 174.900 0.033 0.000 1.450 385 G CA 0.218 45.327 45.100 0.015 0.000 0.937 385 G HN 0.435 nan 8.290 nan 0.000 0.625 386 Q N 2.998 122.818 119.800 0.034 0.000 2.432 386 Q HA 0.398 4.738 4.340 0.000 0.000 0.264 386 Q C -1.701 174.351 176.000 0.086 0.000 1.035 386 Q CA -0.755 55.081 55.803 0.054 0.000 0.908 386 Q CB 0.509 29.278 28.738 0.051 0.000 1.280 386 Q HN 0.523 nan 8.270 nan 0.000 0.455 387 P HA 0.127 nan 4.420 nan 0.000 0.312 387 P C -0.390 177.034 177.300 0.207 0.000 1.307 387 P CA -0.141 63.058 63.100 0.164 0.000 0.738 387 P CB 0.855 32.659 31.700 0.173 0.000 1.422 388 E N -0.973 119.415 120.200 0.313 0.000 2.312 388 E HA 0.198 4.548 4.350 0.000 0.000 0.267 388 E C 0.345 177.156 176.600 0.353 0.000 0.894 388 E CA -0.489 56.116 56.400 0.342 0.000 0.773 388 E CB 1.597 31.533 29.700 0.394 0.000 1.241 388 E HN 0.340 nan 8.360 nan 0.000 0.432 389 N N 0.349 119.175 118.700 0.210 0.000 2.428 389 N HA -0.055 4.685 4.740 0.000 0.000 0.181 389 N C 0.419 175.940 175.510 0.020 0.000 1.028 389 N CA 0.118 53.219 53.050 0.085 0.000 0.877 389 N CB 0.032 38.550 38.487 0.051 0.000 1.064 389 N HN 0.134 nan 8.380 nan 0.000 0.434 390 N N 0.487 119.224 118.700 0.061 0.000 2.868 390 N HA 0.112 4.852 4.740 0.000 0.000 0.252 390 N C -1.668 173.872 175.510 0.051 0.000 1.130 390 N CA -0.448 52.606 53.050 0.007 0.000 1.026 390 N CB -0.431 38.048 38.487 -0.013 0.000 1.335 390 N HN 0.356 nan 8.380 nan 0.000 0.516 391 Y N 0.120 120.397 120.300 -0.038 0.000 2.519 391 Y HA 0.605 5.155 4.550 -0.000 0.000 0.336 391 Y C -1.426 174.494 175.900 0.034 0.000 1.089 391 Y CA -1.087 56.985 58.100 -0.047 0.000 1.025 391 Y CB 1.102 39.546 38.460 -0.026 0.000 1.318 391 Y HN -0.163 nan 8.280 nan 0.000 0.452 392 K N 2.339 122.855 120.400 0.193 0.000 2.435 392 K HA 0.694 5.014 4.320 0.000 0.000 0.251 392 K C -1.427 175.326 176.600 0.256 0.000 0.954 392 K CA -0.972 55.389 56.287 0.123 0.000 0.820 392 K CB 2.458 34.986 32.500 0.046 0.000 1.292 392 K HN 0.882 nan 8.250 nan 0.000 0.436 393 T N 1.285 115.966 114.554 0.212 0.000 2.840 393 T HA 0.224 4.574 4.350 0.000 0.000 0.287 393 T C -0.107 174.686 174.700 0.157 0.000 0.991 393 T CA -0.683 61.553 62.100 0.226 0.000 0.964 393 T CB 1.311 70.325 68.868 0.242 0.000 0.954 393 T HN 0.700 nan 8.240 nan 0.000 0.438 394 T N 2.667 117.324 114.554 0.172 0.000 2.791 394 T HA 0.272 4.622 4.350 0.000 0.000 0.323 394 T C -2.465 172.296 174.700 0.102 0.000 1.082 394 T CA -1.025 61.156 62.100 0.135 0.000 1.084 394 T CB -0.280 68.695 68.868 0.178 0.000 0.992 394 T HN 0.192 nan 8.240 nan 0.000 0.547 395 P HA 0.390 nan 4.420 nan 0.000 0.276 395 P C -2.476 174.842 177.300 0.031 0.000 1.252 395 P CA -1.648 61.479 63.100 0.046 0.000 0.802 395 P CB -0.494 31.226 31.700 0.034 0.000 1.035 396 P HA 0.123 nan 4.420 nan 0.000 0.270 396 P C -0.961 176.349 177.300 0.017 0.000 1.223 396 P CA 0.289 63.419 63.100 0.050 0.000 0.785 396 P CB 0.397 32.067 31.700 -0.049 0.000 0.923 397 V N 2.346 122.197 119.914 -0.105 0.000 2.686 397 V HA 0.182 4.302 4.120 0.000 0.000 0.306 397 V C -0.382 175.549 176.094 -0.271 0.000 1.065 397 V CA -0.850 61.295 62.300 -0.259 0.000 0.894 397 V CB 1.926 33.276 31.823 -0.788 0.000 1.004 397 V HN 0.344 nan 8.190 nan 0.000 0.424 398 L N 4.445 125.500 121.223 -0.280 0.000 2.456 398 L HA 0.325 4.665 4.340 0.000 0.000 0.277 398 L C 0.376 177.117 176.870 -0.215 0.000 1.124 398 L CA 0.845 55.328 54.840 -0.594 0.000 0.880 398 L CB -0.071 41.721 42.059 -0.445 0.000 1.192 398 L HN 0.696 nan 8.230 nan 0.000 0.463 399 D N 1.518 121.828 120.400 -0.150 0.000 2.414 399 D HA 0.100 4.740 4.640 0.000 0.000 0.251 399 D C 1.043 177.317 176.300 -0.044 0.000 1.252 399 D CA 0.573 54.603 54.000 0.049 0.000 0.999 399 D CB 1.512 42.366 40.800 0.090 0.000 1.093 399 D HN 0.658 nan 8.370 nan 0.000 0.515 400 S N -0.381 115.307 115.700 -0.020 0.000 2.489 400 S HA -0.148 4.323 4.470 0.000 0.000 0.228 400 S C 0.959 175.530 174.600 -0.049 0.000 0.995 400 S CA 0.729 58.909 58.200 -0.035 0.000 0.934 400 S CB -0.097 63.089 63.200 -0.024 0.000 0.771 400 S HN 0.553 nan 8.310 nan 0.000 0.522 401 D N 0.306 120.674 120.400 -0.054 0.000 2.339 401 D HA 0.286 4.926 4.640 0.000 0.000 0.217 401 D C 1.388 177.639 176.300 -0.082 0.000 1.050 401 D CA 0.564 54.530 54.000 -0.056 0.000 0.856 401 D CB -0.396 40.380 40.800 -0.040 0.000 0.922 401 D HN 0.505 nan 8.370 nan 0.000 0.518 402 G N -0.119 108.611 108.800 -0.116 0.000 2.213 402 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 402 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 402 G C 0.517 175.306 174.900 -0.184 0.000 0.991 402 G CA 0.402 45.408 45.100 -0.156 0.000 0.629 402 G HN 0.815 nan 8.290 nan 0.000 0.517 403 S N -0.410 115.205 115.700 -0.142 0.000 2.719 403 S HA 0.865 5.335 4.470 0.000 0.000 0.285 403 S C -0.169 174.245 174.600 -0.310 0.000 1.137 403 S CA -0.725 57.434 58.200 -0.069 0.000 1.012 403 S CB 1.539 64.745 63.200 0.010 0.000 1.134 403 S HN 0.429 nan 8.310 nan 0.000 0.544 404 F N 0.402 120.132 119.950 -0.367 0.000 2.523 404 F HA 0.755 5.282 4.527 0.000 0.000 0.329 404 F C -0.271 175.093 175.800 -0.727 0.000 1.061 404 F CA -1.017 56.596 58.000 -0.644 0.000 0.967 404 F CB 1.854 40.242 39.000 -1.020 0.000 1.218 404 F HN 0.731 nan 8.300 nan 0.000 0.480 405 F N 1.777 121.586 119.950 -0.235 0.000 2.619 405 F HA 0.856 5.383 4.527 -0.000 0.000 0.308 405 F C -2.160 173.727 175.800 0.144 0.000 1.097 405 F CA -1.518 56.473 58.000 -0.015 0.000 0.953 405 F CB 1.360 40.325 39.000 -0.059 0.000 1.287 405 F HN 0.362 nan 8.300 nan 0.000 0.446 406 L N 0.811 122.194 121.223 0.267 0.000 2.568 406 L HA 0.741 5.081 4.340 0.000 0.000 0.257 406 L C -2.313 174.650 176.870 0.154 0.000 1.024 406 L CA -1.694 53.240 54.840 0.158 0.000 0.854 406 L CB 1.425 43.608 42.059 0.206 0.000 1.460 406 L HN 0.732 nan 8.230 nan 0.000 0.409 407 Y N -0.404 120.046 120.300 0.251 0.000 2.446 407 Y HA 0.784 5.334 4.550 -0.000 0.000 0.345 407 Y C 0.188 176.214 175.900 0.209 0.000 0.984 407 Y CA -0.343 57.899 58.100 0.236 0.000 1.058 407 Y CB 2.551 41.149 38.460 0.230 0.000 1.220 407 Y HN 0.832 nan 8.280 nan 0.000 0.455 408 S N 2.681 118.637 115.700 0.426 0.000 2.503 408 S HA 0.533 5.003 4.470 0.000 0.000 0.301 408 S C -1.224 173.658 174.600 0.469 0.000 1.087 408 S CA -0.829 57.635 58.200 0.441 0.000 1.042 408 S CB 0.755 64.237 63.200 0.470 0.000 1.043 408 S HN 0.616 nan 8.310 nan 0.000 0.489 409 K N 3.779 124.363 120.400 0.306 0.000 2.394 409 K HA 0.536 4.856 4.320 0.000 0.000 0.260 409 K C -1.481 175.029 176.600 -0.150 0.000 0.967 409 K CA -0.758 55.567 56.287 0.063 0.000 0.855 409 K CB 1.026 33.540 32.500 0.022 0.000 1.101 409 K HN 0.508 nan 8.250 nan 0.000 0.433 410 L N 3.463 124.324 121.223 -0.603 0.000 2.307 410 L HA 0.480 4.820 4.340 0.000 0.000 0.284 410 L C -1.008 175.548 176.870 -0.525 0.000 1.023 410 L CA 0.315 54.680 54.840 -0.792 0.000 0.810 410 L CB 1.892 42.926 42.059 -1.709 0.000 1.231 410 L HN 0.572 nan 8.230 nan 0.000 0.423 411 T N 5.160 119.527 114.554 -0.311 0.000 2.797 411 T HA 0.722 5.072 4.350 0.000 0.000 0.279 411 T C -0.750 173.826 174.700 -0.206 0.000 0.991 411 T CA -0.326 61.628 62.100 -0.243 0.000 0.979 411 T CB 1.348 70.131 68.868 -0.142 0.000 0.943 411 T HN 0.653 nan 8.240 nan 0.000 0.444 412 V N -0.156 119.631 119.914 -0.212 0.000 2.971 412 V HA 0.558 4.678 4.120 0.000 0.000 0.309 412 V C -0.751 175.320 176.094 -0.038 0.000 1.130 412 V CA -1.290 60.944 62.300 -0.111 0.000 0.964 412 V CB 2.092 33.795 31.823 -0.199 0.000 1.029 412 V HN 0.691 nan 8.190 nan 0.000 0.427 413 D N 2.792 123.214 120.400 0.036 0.000 2.472 413 D HA 0.001 4.641 4.640 0.000 0.000 0.248 413 D C 1.126 177.475 176.300 0.081 0.000 1.174 413 D CA 0.699 54.728 54.000 0.049 0.000 0.883 413 D CB 1.584 42.424 40.800 0.067 0.000 1.149 413 D HN 0.884 nan 8.370 nan 0.000 0.488 414 K N 2.161 122.597 120.400 0.060 0.000 2.163 414 K HA -0.297 4.023 4.320 0.000 0.000 0.210 414 K C 1.716 178.414 176.600 0.164 0.000 1.048 414 K CA 2.080 58.429 56.287 0.104 0.000 0.928 414 K CB 0.050 32.590 32.500 0.067 0.000 0.716 414 K HN 0.421 nan 8.250 nan 0.000 0.459 415 S N 0.473 116.244 115.700 0.118 0.000 2.368 415 S HA -0.153 4.317 4.470 0.000 0.000 0.225 415 S C 1.919 176.600 174.600 0.136 0.000 1.030 415 S CA 1.049 59.313 58.200 0.107 0.000 0.999 415 S CB -0.443 62.800 63.200 0.073 0.000 0.844 415 S HN 0.406 nan 8.310 nan 0.000 0.459 416 R N 0.048 120.657 120.500 0.182 0.000 2.091 416 R HA -0.087 4.253 4.340 0.000 0.000 0.238 416 R C 2.210 178.706 176.300 0.326 0.000 1.136 416 R CA 1.631 57.880 56.100 0.249 0.000 0.959 416 R CB -0.482 30.032 30.300 0.358 0.000 0.856 416 R HN 0.680 nan 8.270 nan 0.000 0.437 417 W N 2.067 123.457 121.300 0.150 0.000 2.353 417 W HA -0.216 4.444 4.660 0.000 0.000 0.319 417 W C 1.674 178.252 176.519 0.100 0.000 1.207 417 W CA 1.340 58.757 57.345 0.121 0.000 1.291 417 W CB -0.171 29.279 29.460 -0.017 0.000 1.159 417 W HN 0.169 nan 8.180 nan 0.000 0.478 418 Q N 0.309 120.112 119.800 0.004 0.000 2.234 418 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 418 Q C 2.227 178.151 176.000 -0.126 0.000 0.980 418 Q CA 1.744 57.481 55.803 -0.110 0.000 0.869 418 Q CB -0.397 28.357 28.738 0.027 0.000 0.912 418 Q HN 0.585 nan 8.270 nan 0.000 0.436 419 Q N -1.126 118.639 119.800 -0.058 0.000 2.002 419 Q HA -0.144 4.197 4.340 0.000 0.000 0.204 419 Q C 1.247 177.186 176.000 -0.100 0.000 0.988 419 Q CA 1.452 57.224 55.803 -0.051 0.000 0.843 419 Q CB 0.077 28.809 28.738 -0.009 0.000 0.908 419 Q HN 0.567 nan 8.270 nan 0.000 0.420 420 G N -0.579 108.144 108.800 -0.129 0.000 3.290 420 G HA2 -0.102 3.858 3.960 0.000 0.000 0.220 420 G HA3 -0.102 3.858 3.960 0.000 0.000 0.220 420 G C -0.339 174.494 174.900 -0.112 0.000 0.940 420 G CA -0.630 44.374 45.100 -0.160 0.000 0.884 420 G HN 0.053 nan 8.290 nan 0.000 0.649 421 N N 0.249 118.912 118.700 -0.062 0.000 2.329 421 N HA 0.237 4.977 4.740 0.000 0.000 0.237 421 N C -0.070 175.388 175.510 -0.088 0.000 1.258 421 N CA 0.488 53.467 53.050 -0.119 0.000 0.866 421 N CB 1.599 39.966 38.487 -0.201 0.000 1.102 421 N HN 0.045 nan 8.380 nan 0.000 0.440 422 V N 3.191 122.993 119.914 -0.187 0.000 2.334 422 V HA 0.343 4.463 4.120 0.000 0.000 0.281 422 V C -0.475 175.569 176.094 -0.083 0.000 1.016 422 V CA -0.481 61.811 62.300 -0.014 0.000 0.832 422 V CB -0.060 31.762 31.823 -0.001 0.000 0.999 422 V HN 0.367 nan 8.190 nan 0.000 0.439 423 F N 2.166 122.255 119.950 0.233 0.000 2.399 423 F HA 0.665 5.192 4.527 0.000 0.000 0.328 423 F C 0.819 176.799 175.800 0.300 0.000 1.084 423 F CA -0.314 57.865 58.000 0.297 0.000 1.053 423 F CB 1.767 40.993 39.000 0.377 0.000 1.209 423 F HN 0.324 nan 8.300 nan 0.000 0.502 424 S N 0.335 116.294 115.700 0.433 0.000 2.542 424 S HA 0.470 4.940 4.470 0.000 0.000 0.293 424 S C -1.475 173.018 174.600 -0.179 0.000 1.089 424 S CA -0.663 57.620 58.200 0.139 0.000 0.961 424 S CB 1.794 65.029 63.200 0.059 0.000 1.062 424 S HN 0.778 nan 8.310 nan 0.000 0.483 425 c N 3.356 121.646 118.600 -0.517 0.000 2.271 425 c HA 0.714 5.284 4.570 0.000 0.000 0.323 425 c C 0.082 173.821 174.090 -0.585 0.000 1.245 425 c CA -0.346 55.387 56.329 -0.993 0.000 1.548 425 c CB -0.884 40.959 42.510 -1.111 0.000 2.214 425 c HN 0.784 nan 8.230 nan 0.000 0.477 426 S N 4.147 119.543 115.700 -0.508 0.000 2.429 426 S HA 0.663 5.133 4.470 0.000 0.000 0.302 426 S C -0.439 173.902 174.600 -0.432 0.000 1.115 426 S CA -0.440 57.508 58.200 -0.421 0.000 1.095 426 S CB 1.260 64.370 63.200 -0.150 0.000 0.987 426 S HN 0.687 nan 8.310 nan 0.000 0.474 427 V N 4.786 124.377 119.914 -0.538 0.000 2.680 427 V HA 0.526 4.646 4.120 0.000 0.000 0.309 427 V C -0.439 175.469 176.094 -0.311 0.000 1.052 427 V CA -0.634 61.434 62.300 -0.386 0.000 0.908 427 V CB 1.836 33.429 31.823 -0.383 0.000 1.001 427 V HN 0.841 nan 8.190 nan 0.000 0.431 428 M N 4.980 124.495 119.600 -0.142 0.000 2.085 428 M HA 0.512 4.992 4.480 0.000 0.000 0.309 428 M C -1.065 175.248 176.300 0.022 0.000 0.947 428 M CA -0.227 55.074 55.300 0.000 0.000 0.918 428 M CB 1.225 33.864 32.600 0.066 0.000 1.504 428 M HN 0.786 nan 8.290 nan 0.000 0.420 429 H N 2.490 121.532 119.070 -0.045 0.000 2.894 429 H HA 0.166 4.722 4.556 0.000 0.000 0.367 429 H C 0.159 175.554 175.328 0.111 0.000 1.144 429 H CA -0.190 55.834 56.048 -0.040 0.000 1.180 429 H CB 1.985 31.673 29.762 -0.123 0.000 1.758 429 H HN 0.919 nan 8.280 nan 0.000 0.541 430 E N 3.322 123.339 120.200 -0.306 0.000 2.049 430 E HA -0.211 4.139 4.350 0.000 0.000 0.198 430 E C 1.616 178.402 176.600 0.309 0.000 1.007 430 E CA 1.542 57.982 56.400 0.067 0.000 0.809 430 E CB -0.202 29.410 29.700 -0.145 0.000 0.749 430 E HN 0.525 nan 8.360 nan 0.000 0.450 431 A N 1.535 124.502 122.820 0.246 0.000 2.032 431 A HA -0.046 4.274 4.320 0.000 0.000 0.221 431 A C 1.517 179.258 177.584 0.261 0.000 1.165 431 A CA 0.853 53.089 52.037 0.332 0.000 0.645 431 A CB -0.744 18.531 19.000 0.458 0.000 0.807 431 A HN 0.254 nan 8.150 nan 0.000 0.453 432 L N -0.925 120.445 121.223 0.245 0.000 2.468 432 L HA 0.103 4.443 4.340 0.000 0.000 0.253 432 L C 0.402 177.349 176.870 0.129 0.000 1.237 432 L CA -0.461 54.425 54.840 0.077 0.000 0.823 432 L CB 0.077 42.159 42.059 0.038 0.000 1.124 432 L HN 0.403 nan 8.230 nan 0.000 0.504 433 H N 1.577 120.665 119.070 0.030 0.000 2.819 433 H HA 0.023 4.579 4.556 0.000 0.000 0.303 433 H C 0.459 175.776 175.328 -0.019 0.000 1.058 433 H CA -0.230 55.811 56.048 -0.011 0.000 1.471 433 H CB 0.339 30.104 29.762 0.004 0.000 1.480 433 H HN 0.556 nan 8.280 nan 0.000 0.517 434 N N 1.861 120.550 118.700 -0.017 0.000 2.800 434 N HA -0.275 4.465 4.740 0.000 0.000 0.250 434 N C -0.388 175.131 175.510 0.015 0.000 1.078 434 N CA 1.218 54.217 53.050 -0.084 0.000 0.804 434 N CB -1.230 37.277 38.487 0.035 0.000 1.135 434 N HN 0.899 nan 8.380 nan 0.000 0.565 435 H N -4.397 114.770 119.070 0.162 0.000 3.211 435 H HA -0.247 4.309 4.556 0.000 0.000 0.240 435 H C -0.345 175.089 175.328 0.177 0.000 1.148 435 H CA 1.737 57.870 56.048 0.143 0.000 1.160 435 H CB -2.107 27.737 29.762 0.136 0.000 1.232 435 H HN 0.651 nan 8.280 nan 0.000 0.321 436 Y N -0.488 119.869 120.300 0.095 0.000 2.562 436 Y HA 0.552 5.102 4.550 0.000 0.000 0.345 436 Y C -0.398 175.490 175.900 -0.021 0.000 1.045 436 Y CA -0.013 58.104 58.100 0.029 0.000 1.028 436 Y CB 2.413 40.890 38.460 0.028 0.000 1.297 436 Y HN 0.146 nan 8.280 nan 0.000 0.463 437 T N 4.004 118.161 114.554 -0.662 0.000 2.830 437 T HA 0.363 4.713 4.350 0.000 0.000 0.322 437 T C -2.252 171.987 174.700 -0.768 0.000 1.501 437 T CA -0.597 61.209 62.100 -0.491 0.000 1.036 437 T CB 1.734 70.424 68.868 -0.296 0.000 1.379 437 T HN 0.792 nan 8.240 nan 0.000 0.493 438 Q N 1.946 121.497 119.800 -0.415 0.000 2.345 438 Q HA 0.683 5.023 4.340 0.000 0.000 0.275 438 Q C -1.943 173.940 176.000 -0.194 0.000 1.063 438 Q CA -0.875 54.729 55.803 -0.332 0.000 0.819 438 Q CB 1.818 30.458 28.738 -0.164 0.000 1.356 438 Q HN 0.415 nan 8.270 nan 0.000 0.418 439 K N 0.893 121.172 120.400 -0.200 0.000 2.443 439 K HA 0.554 4.874 4.320 0.000 0.000 0.252 439 K C -1.659 174.902 176.600 -0.065 0.000 0.933 439 K CA -0.303 55.911 56.287 -0.120 0.000 0.792 439 K CB 2.347 34.759 32.500 -0.147 0.000 1.185 439 K HN 0.518 nan 8.250 nan 0.000 0.425 440 S N 2.845 118.559 115.700 0.023 0.000 2.509 440 S HA 0.649 5.119 4.470 0.000 0.000 0.297 440 S C -1.395 173.313 174.600 0.180 0.000 1.118 440 S CA -0.729 57.534 58.200 0.106 0.000 1.074 440 S CB 0.943 64.201 63.200 0.096 0.000 1.038 440 S HN 0.521 nan 8.310 nan 0.000 0.498 441 L N 2.851 124.258 121.223 0.305 0.000 2.386 441 L HA 0.904 5.244 4.340 0.000 0.000 0.271 441 L C -0.582 176.580 176.870 0.487 0.000 0.993 441 L CA 0.180 55.253 54.840 0.388 0.000 0.819 441 L CB 1.816 44.146 42.059 0.453 0.000 1.294 441 L HN 0.807 nan 8.230 nan 0.000 0.414 442 S N 3.674 119.615 115.700 0.402 0.000 2.611 442 S HA 0.491 4.961 4.470 0.000 0.000 0.270 442 S C -1.742 172.774 174.600 -0.139 0.000 1.131 442 S CA -0.875 57.419 58.200 0.158 0.000 0.826 442 S CB 0.725 63.981 63.200 0.094 0.000 1.095 442 S HN 0.852 nan 8.310 nan 0.000 0.461 443 L N 3.657 124.505 121.223 -0.625 0.000 2.312 443 L HA 0.538 4.878 4.340 0.000 0.000 0.287 443 L C 0.642 177.372 176.870 -0.232 0.000 1.091 443 L CA 0.278 54.811 54.840 -0.511 0.000 0.846 443 L CB 0.185 41.692 42.059 -0.919 0.000 1.219 443 L HN 0.914 nan 8.230 nan 0.000 0.439 444 S N 4.551 120.193 115.700 -0.097 0.000 2.580 444 S HA 0.884 5.354 4.470 0.000 0.000 0.266 444 S C -1.312 173.255 174.600 -0.055 0.000 1.354 444 S CA 0.098 58.267 58.200 -0.052 0.000 1.008 444 S CB -0.017 63.179 63.200 -0.006 0.000 0.898 444 S HN 0.966 nan 8.310 nan 0.000 0.555 445 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