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 1e1h_1_D DATA FIRST_RESID 250 DATA SEQUENCE YEMSGLEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF KDVASTLNKA DATA SEQUENCE KSIIGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK LYKMLTEIYT DATA SEQUENCE EDNFVNFFKV INRKTYLNFD KAVFRINIVP DENYTIKDGF NLKXANLSTN DATA SEQUENCE FNGQNTEINS RNFTRL 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 250 Y HA 0.000 nan 4.550 nan 0.000 0.201 250 Y C 0.000 175.897 175.900 -0.005 0.000 1.272 250 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 250 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 251 E N 4.328 124.539 120.200 0.018 0.000 2.338 251 E HA 0.484 4.835 4.350 0.002 0.000 0.272 251 E C -0.406 176.185 176.600 -0.016 0.000 1.029 251 E CA -0.335 56.042 56.400 -0.037 0.000 0.872 251 E CB 0.609 30.300 29.700 -0.017 0.000 1.015 251 E HN 0.567 nan 8.360 nan 0.000 0.417 252 M N 1.844 121.417 119.600 -0.045 0.000 2.368 252 M HA 0.290 4.772 4.480 0.002 0.000 0.311 252 M C 0.276 176.562 176.300 -0.024 0.000 1.168 252 M CA -0.493 54.794 55.300 -0.021 0.000 1.044 252 M CB 1.110 33.689 32.600 -0.035 0.000 1.506 252 M HN 0.437 nan 8.290 nan 0.000 0.475 253 S N -0.052 115.637 115.700 -0.018 0.000 2.614 253 S HA 0.776 5.248 4.470 0.002 0.000 0.265 253 S C 0.482 175.059 174.600 -0.039 0.000 1.303 253 S CA 0.183 58.364 58.200 -0.032 0.000 1.000 253 S CB 1.105 64.288 63.200 -0.028 0.000 0.935 253 S HN 0.928 nan 8.310 nan 0.000 0.551 254 G N 0.073 108.840 108.800 -0.056 0.000 2.356 254 G HA2 0.245 4.206 3.960 0.002 0.000 0.266 254 G HA3 0.245 4.206 3.960 0.002 0.000 0.266 254 G C -2.071 172.773 174.900 -0.094 0.000 1.312 254 G CA -0.996 44.066 45.100 -0.064 0.000 0.922 254 G HN 0.614 nan 8.290 nan 0.000 0.480 255 L N -0.100 121.046 121.223 -0.128 0.000 2.330 255 L HA 0.767 5.109 4.340 0.002 0.000 0.271 255 L C -0.407 176.378 176.870 -0.140 0.000 1.013 255 L CA -0.832 53.911 54.840 -0.161 0.000 0.816 255 L CB 2.024 43.912 42.059 -0.285 0.000 1.287 255 L HN 0.569 nan 8.230 nan 0.000 0.435 256 E N 1.770 121.907 120.200 -0.105 0.000 2.114 256 E HA 0.484 4.835 4.350 0.002 0.000 0.266 256 E C -1.214 175.346 176.600 -0.066 0.000 0.896 256 E CA -0.408 55.944 56.400 -0.080 0.000 0.750 256 E CB 1.397 31.075 29.700 -0.038 0.000 1.121 256 E HN 0.355 nan 8.360 nan 0.000 0.413 257 V N 1.120 120.976 119.914 -0.097 0.000 3.001 257 V HA 0.787 4.908 4.120 0.002 0.000 0.314 257 V C -0.260 175.785 176.094 -0.082 0.000 1.099 257 V CA -1.019 61.267 62.300 -0.023 0.000 0.989 257 V CB 1.860 33.636 31.823 -0.077 0.000 1.040 257 V HN 0.506 nan 8.190 nan 0.000 0.434 258 S N 1.255 116.956 115.700 0.001 0.000 2.475 258 S HA 0.605 5.077 4.470 0.002 0.000 0.298 258 S C 0.412 174.937 174.600 -0.126 0.000 1.119 258 S CA -0.484 57.659 58.200 -0.095 0.000 1.085 258 S CB 1.015 64.187 63.200 -0.046 0.000 1.028 258 S HN 0.556 nan 8.310 nan 0.000 0.489 259 F N 2.415 122.374 119.950 0.014 0.000 2.095 259 F HA -0.010 4.518 4.527 0.002 0.000 0.298 259 F C 2.542 178.286 175.800 -0.093 0.000 1.104 259 F CA 1.817 59.816 58.000 -0.003 0.000 1.232 259 F CB -0.633 38.356 39.000 -0.018 0.000 0.987 259 F HN 0.720 nan 8.300 nan 0.000 0.475 260 E N 0.536 120.778 120.200 0.070 0.000 2.051 260 E HA -0.193 4.158 4.350 0.002 0.000 0.192 260 E C 2.023 178.556 176.600 -0.112 0.000 0.991 260 E CA 1.640 58.017 56.400 -0.040 0.000 0.799 260 E CB -0.229 29.448 29.700 -0.038 0.000 0.748 260 E HN 0.233 nan 8.360 nan 0.000 0.449 261 E N 0.324 120.376 120.200 -0.248 0.000 2.077 261 E HA -0.143 4.209 4.350 0.002 0.000 0.193 261 E C 2.360 178.716 176.600 -0.408 0.000 0.989 261 E CA 0.973 57.051 56.400 -0.536 0.000 0.800 261 E CB -0.391 28.537 29.700 -1.286 0.000 0.746 261 E HN 0.380 nan 8.360 nan 0.000 0.452 262 L N 1.132 122.219 121.223 -0.226 0.000 2.046 262 L HA -0.173 4.168 4.340 0.002 0.000 0.208 262 L C 2.801 179.749 176.870 0.130 0.000 1.077 262 L CA 1.618 56.499 54.840 0.068 0.000 0.747 262 L CB -0.556 41.603 42.059 0.166 0.000 0.896 262 L HN 0.149 nan 8.230 nan 0.000 0.432 263 R N -0.593 119.951 120.500 0.073 0.000 2.115 263 R HA -0.090 4.251 4.340 0.002 0.000 0.226 263 R C 1.898 178.221 176.300 0.039 0.000 1.100 263 R CA 1.707 57.842 56.100 0.057 0.000 0.980 263 R CB -1.030 29.277 30.300 0.013 0.000 0.875 263 R HN 0.156 nan 8.270 nan 0.000 0.445 264 T N 0.936 115.503 114.554 0.022 0.000 2.777 264 T HA -0.088 4.263 4.350 0.002 0.000 0.266 264 T C 1.262 176.013 174.700 0.086 0.000 1.040 264 T CA 1.401 63.520 62.100 0.032 0.000 1.141 264 T CB -0.283 68.584 68.868 -0.002 0.000 0.868 264 T HN 0.237 nan 8.240 nan 0.000 0.444 265 F N 1.305 121.269 119.950 0.023 0.000 2.187 265 F HA 0.271 4.799 4.527 0.002 0.000 0.295 265 F C 1.677 177.545 175.800 0.113 0.000 1.091 265 F CA 1.047 59.104 58.000 0.095 0.000 1.308 265 F CB -0.518 38.574 39.000 0.155 0.000 1.030 265 F HN 0.377 nan 8.300 nan 0.000 0.487 266 G N -0.064 108.909 108.800 0.289 0.000 2.525 266 G HA2 0.088 4.049 3.960 0.002 0.000 0.248 266 G HA3 0.088 4.049 3.960 0.002 0.000 0.248 266 G C 0.794 175.873 174.900 0.300 0.000 1.238 266 G CA 0.009 45.222 45.100 0.188 0.000 0.926 266 G HN 1.462 nan 8.290 nan 0.000 0.574 267 G N -1.366 107.543 108.800 0.182 0.000 2.614 267 G HA2 -0.308 3.653 3.960 0.002 0.000 0.303 267 G HA3 -0.308 3.653 3.960 0.002 0.000 0.303 267 G C 1.048 176.080 174.900 0.220 0.000 1.270 267 G CA 1.754 46.983 45.100 0.215 0.000 0.988 267 G HN 2.118 nan 8.290 nan 0.000 0.551 268 H N 1.337 120.509 119.070 0.169 0.000 2.387 268 H HA -0.068 4.489 4.556 0.002 0.000 0.299 268 H C 2.477 177.847 175.328 0.071 0.000 1.090 268 H CA 2.383 58.483 56.048 0.086 0.000 1.332 268 H CB -0.142 29.669 29.762 0.082 0.000 1.386 268 H HN 0.566 nan 8.280 nan 0.000 0.516 269 D N 0.157 120.739 120.400 0.302 0.000 2.219 269 D HA -0.051 4.590 4.640 0.002 0.000 0.205 269 D C 2.184 178.662 176.300 0.298 0.000 0.970 269 D CA 0.994 55.232 54.000 0.397 0.000 0.851 269 D CB -0.138 40.922 40.800 0.434 0.000 0.943 269 D HN 0.424 nan 8.370 nan 0.000 0.488 270 A N 1.192 124.130 122.820 0.196 0.000 2.070 270 A HA -0.195 4.126 4.320 0.002 0.000 0.220 270 A C 2.009 179.641 177.584 0.080 0.000 1.159 270 A CA 1.142 53.271 52.037 0.154 0.000 0.656 270 A CB -0.494 18.579 19.000 0.121 0.000 0.800 270 A HN 0.105 nan 8.150 nan 0.000 0.453 271 K N -0.616 119.739 120.400 -0.075 0.000 2.442 271 K HA -0.094 4.227 4.320 0.002 0.000 0.198 271 K C 0.905 177.411 176.600 -0.156 0.000 1.042 271 K CA 1.003 57.180 56.287 -0.183 0.000 0.958 271 K CB -0.501 31.757 32.500 -0.403 0.000 0.766 271 K HN 0.378 nan 8.250 nan 0.000 0.474 272 F N 1.360 121.322 119.950 0.019 0.000 2.558 272 F HA 0.180 4.708 4.527 0.002 0.000 0.298 272 F C 1.022 176.869 175.800 0.079 0.000 1.119 272 F CA 0.254 58.276 58.000 0.038 0.000 1.451 272 F CB -0.022 39.000 39.000 0.037 0.000 1.091 272 F HN -0.149 nan 8.300 nan 0.000 0.563 273 I N 1.616 122.358 120.570 0.285 0.000 2.337 273 I HA 0.095 4.266 4.170 0.002 0.000 0.291 273 I C -0.167 176.086 176.117 0.226 0.000 1.046 273 I CA -0.937 60.559 61.300 0.326 0.000 1.324 273 I CB 0.292 38.535 38.000 0.405 0.000 1.409 273 I HN 0.002 nan 8.210 nan 0.000 0.494 274 D N 4.041 124.566 120.400 0.208 0.000 2.344 274 D HA 0.077 4.718 4.640 0.002 0.000 0.244 274 D C 0.921 177.287 176.300 0.110 0.000 1.134 274 D CA -0.467 53.609 54.000 0.127 0.000 0.930 274 D CB 1.028 41.889 40.800 0.103 0.000 1.175 274 D HN 0.345 nan 8.370 nan 0.000 0.437 275 S N 0.091 115.834 115.700 0.072 0.000 2.374 275 S HA -0.198 4.274 4.470 0.002 0.000 0.227 275 S C 1.607 176.234 174.600 0.044 0.000 1.037 275 S CA 1.050 59.285 58.200 0.059 0.000 1.024 275 S CB -0.481 62.740 63.200 0.036 0.000 0.861 275 S HN 0.583 nan 8.310 nan 0.000 0.456 276 L N 1.524 122.762 121.223 0.025 0.000 1.989 276 L HA -0.178 4.164 4.340 0.002 0.000 0.211 276 L C 2.353 179.195 176.870 -0.047 0.000 1.071 276 L CA 1.975 56.809 54.840 -0.010 0.000 0.749 276 L CB -0.807 41.243 42.059 -0.015 0.000 0.890 276 L HN 0.235 nan 8.230 nan 0.000 0.431 277 Q N -0.668 119.111 119.800 -0.035 0.000 2.124 277 Q HA -0.224 4.118 4.340 0.002 0.000 0.202 277 Q C 2.133 178.081 176.000 -0.086 0.000 0.977 277 Q CA 2.059 57.764 55.803 -0.162 0.000 0.850 277 Q CB -0.063 28.654 28.738 -0.035 0.000 0.901 277 Q HN 0.618 nan 8.270 nan 0.000 0.429 278 E N -0.184 120.090 120.200 0.124 0.000 2.085 278 E HA -0.191 4.160 4.350 0.002 0.000 0.194 278 E C 1.726 178.431 176.600 0.175 0.000 0.994 278 E CA 1.055 57.599 56.400 0.241 0.000 0.801 278 E CB -0.038 29.783 29.700 0.202 0.000 0.743 278 E HN 0.367 nan 8.360 nan 0.000 0.453 279 N N 0.901 119.641 118.700 0.066 0.000 2.188 279 N HA -0.134 4.607 4.740 0.002 0.000 0.184 279 N C 1.573 177.070 175.510 -0.022 0.000 1.018 279 N CA 0.930 53.994 53.050 0.024 0.000 0.858 279 N CB -0.112 38.372 38.487 -0.005 0.000 0.989 279 N HN 0.276 nan 8.380 nan 0.000 0.426 280 E N -0.306 119.830 120.200 -0.106 0.000 2.077 280 E HA -0.104 4.247 4.350 0.002 0.000 0.193 280 E C 1.505 178.011 176.600 -0.156 0.000 0.989 280 E CA 0.758 57.043 56.400 -0.191 0.000 0.800 280 E CB -0.156 29.338 29.700 -0.343 0.000 0.746 280 E HN 0.249 nan 8.360 nan 0.000 0.452 281 F N 0.964 120.895 119.950 -0.032 0.000 2.134 281 F HA -0.104 4.424 4.527 0.002 0.000 0.299 281 F C 2.495 178.348 175.800 0.088 0.000 1.097 281 F CA 1.065 59.081 58.000 0.025 0.000 1.264 281 F CB -0.468 38.637 39.000 0.174 0.000 1.001 281 F HN -0.097 nan 8.300 nan 0.000 0.479 282 R N 0.197 120.807 120.500 0.184 0.000 2.081 282 R HA -0.184 4.158 4.340 0.002 0.000 0.235 282 R C 2.209 178.472 176.300 -0.063 0.000 1.131 282 R CA 1.326 57.321 56.100 -0.176 0.000 0.960 282 R CB -0.593 29.607 30.300 -0.168 0.000 0.856 282 R HN 0.291 nan 8.270 nan 0.000 0.436 283 L N 0.046 121.255 121.223 -0.024 0.000 2.056 283 L HA -0.154 4.188 4.340 0.002 0.000 0.207 283 L C 1.963 178.823 176.870 -0.017 0.000 1.078 283 L CA 1.694 56.518 54.840 -0.026 0.000 0.749 283 L CB -0.857 41.184 42.059 -0.029 0.000 0.901 283 L HN 0.207 nan 8.230 nan 0.000 0.433 284 Y N -1.070 119.127 120.300 -0.172 0.000 2.165 284 Y HA -0.334 4.217 4.550 0.001 0.000 0.286 284 Y C 2.089 177.805 175.900 -0.305 0.000 1.155 284 Y CA 2.173 60.109 58.100 -0.273 0.000 1.164 284 Y CB -0.318 37.898 38.460 -0.406 0.000 0.978 284 Y HN 0.288 nan 8.280 nan 0.000 0.513 285 Y N -2.113 118.259 120.300 0.119 0.000 2.420 285 Y HA -0.132 4.419 4.550 0.003 0.000 0.292 285 Y C 2.192 177.917 175.900 -0.292 0.000 1.119 285 Y CA 0.932 59.060 58.100 0.047 0.000 1.229 285 Y CB -1.146 37.459 38.460 0.242 0.000 1.026 285 Y HN 0.303 nan 8.280 nan 0.000 0.554 286 Y N 1.275 121.195 120.300 -0.634 0.000 2.181 286 Y HA -0.238 4.313 4.550 0.002 0.000 0.288 286 Y C 1.911 177.468 175.900 -0.571 0.000 1.146 286 Y CA 1.623 58.966 58.100 -1.262 0.000 1.164 286 Y CB -0.514 37.281 38.460 -1.108 0.000 0.982 286 Y HN 0.012 nan 8.280 nan 0.000 0.515 287 N N 0.305 118.731 118.700 -0.457 0.000 2.244 287 N HA -0.139 4.602 4.740 0.002 0.000 0.183 287 N C 1.627 176.922 175.510 -0.358 0.000 1.016 287 N CA 1.151 53.934 53.050 -0.445 0.000 0.866 287 N CB -0.170 38.119 38.487 -0.330 0.000 0.980 287 N HN 0.317 nan 8.380 nan 0.000 0.430 288 K N 0.383 120.616 120.400 -0.278 0.000 2.097 288 K HA -0.008 4.313 4.320 0.002 0.000 0.205 288 K C 1.830 178.443 176.600 0.022 0.000 1.050 288 K CA 0.573 56.798 56.287 -0.104 0.000 0.938 288 K CB -0.557 31.977 32.500 0.056 0.000 0.718 288 K HN 0.148 nan 8.250 nan 0.000 0.442 289 F N 2.008 121.814 119.950 -0.240 0.000 2.134 289 F HA -0.097 4.430 4.527 0.002 0.000 0.299 289 F C 2.142 177.725 175.800 -0.362 0.000 1.097 289 F CA 0.997 58.835 58.000 -0.271 0.000 1.264 289 F CB -0.462 38.479 39.000 -0.097 0.000 1.001 289 F HN 0.003 nan 8.300 nan 0.000 0.479 290 K N -0.077 120.162 120.400 -0.268 0.000 2.097 290 K HA -0.170 4.152 4.320 0.002 0.000 0.206 290 K C 1.608 178.080 176.600 -0.215 0.000 1.049 290 K CA 1.532 57.644 56.287 -0.292 0.000 0.933 290 K CB -0.336 31.906 32.500 -0.429 0.000 0.717 290 K HN 0.180 nan 8.250 nan 0.000 0.442 291 D N 0.578 120.852 120.400 -0.210 0.000 2.144 291 D HA -0.116 4.525 4.640 0.002 0.000 0.199 291 D C 1.952 178.138 176.300 -0.191 0.000 0.984 291 D CA 0.775 54.670 54.000 -0.176 0.000 0.834 291 D CB -0.178 40.524 40.800 -0.162 0.000 0.955 291 D HN -0.067 nan 8.370 nan 0.000 0.465 292 V N 1.340 121.092 119.914 -0.271 0.000 2.358 292 V HA -0.211 3.910 4.120 0.002 0.000 0.246 292 V C 2.525 178.449 176.094 -0.284 0.000 1.047 292 V CA 1.727 63.800 62.300 -0.378 0.000 1.035 292 V CB -0.726 30.645 31.823 -0.752 0.000 0.658 292 V HN 0.181 nan 8.190 nan 0.000 0.452 293 A N -0.638 122.042 122.820 -0.234 0.000 1.902 293 A HA -0.246 4.076 4.320 0.002 0.000 0.217 293 A C 2.569 180.154 177.584 0.002 0.000 1.181 293 A CA 2.284 54.277 52.037 -0.074 0.000 0.623 293 A CB -0.796 18.188 19.000 -0.028 0.000 0.818 293 A HN 0.500 nan 8.150 nan 0.000 0.443 294 S N -1.063 114.603 115.700 -0.057 0.000 2.382 294 S HA -0.137 4.334 4.470 0.002 0.000 0.228 294 S C 2.039 176.619 174.600 -0.035 0.000 1.027 294 S CA 2.180 60.355 58.200 -0.042 0.000 0.991 294 S CB -0.608 62.550 63.200 -0.070 0.000 0.823 294 S HN 0.603 nan 8.310 nan 0.000 0.469 295 T N 2.729 117.246 114.554 -0.062 0.000 2.746 295 T HA 0.042 4.393 4.350 0.002 0.000 0.267 295 T C 1.729 176.420 174.700 -0.015 0.000 1.039 295 T CA 1.429 63.495 62.100 -0.056 0.000 1.142 295 T CB -0.402 68.405 68.868 -0.101 0.000 0.866 295 T HN 0.317 nan 8.240 nan 0.000 0.444 296 L N 1.212 122.443 121.223 0.013 0.000 2.046 296 L HA -0.129 4.212 4.340 0.002 0.000 0.208 296 L C 2.527 179.468 176.870 0.119 0.000 1.077 296 L CA 1.029 55.942 54.840 0.121 0.000 0.747 296 L CB -0.577 41.642 42.059 0.266 0.000 0.896 296 L HN 0.211 nan 8.230 nan 0.000 0.432 297 N N 0.138 118.891 118.700 0.087 0.000 2.309 297 N HA -0.145 4.597 4.740 0.002 0.000 0.182 297 N C 1.678 177.185 175.510 -0.006 0.000 1.018 297 N CA 1.064 54.120 53.050 0.011 0.000 0.876 297 N CB -0.087 38.396 38.487 -0.007 0.000 0.972 297 N HN 0.384 nan 8.380 nan 0.000 0.434 298 K N 0.582 120.982 120.400 -0.001 0.000 2.217 298 K HA 0.120 4.442 4.320 0.002 0.000 0.202 298 K C 0.600 177.200 176.600 0.001 0.000 1.051 298 K CA 0.218 56.501 56.287 -0.007 0.000 0.952 298 K CB 0.124 32.616 32.500 -0.012 0.000 0.736 298 K HN 0.062 nan 8.250 nan 0.000 0.453 299 A N 1.895 124.724 122.820 0.016 0.000 2.451 299 A HA 0.073 4.395 4.320 0.002 0.000 0.266 299 A C 0.515 178.113 177.584 0.024 0.000 1.119 299 A CA 0.056 52.108 52.037 0.025 0.000 0.786 299 A CB 0.309 19.337 19.000 0.047 0.000 1.061 299 A HN 0.042 nan 8.150 nan 0.000 0.503 300 K N 1.212 121.623 120.400 0.018 0.000 2.402 300 K HA 0.269 4.590 4.320 0.002 0.000 0.203 300 K C -0.089 176.523 176.600 0.021 0.000 1.077 300 K CA 0.375 56.670 56.287 0.013 0.000 1.051 300 K CB 0.804 33.306 32.500 0.004 0.000 0.907 300 K HN 0.541 nan 8.250 nan 0.000 0.554 301 S N 0.103 115.820 115.700 0.027 0.000 2.685 301 S HA 0.576 5.047 4.470 0.002 0.000 0.282 301 S C -1.288 173.337 174.600 0.042 0.000 1.159 301 S CA -0.675 57.544 58.200 0.031 0.000 0.833 301 S CB 2.173 65.386 63.200 0.023 0.000 1.151 301 S HN 0.158 nan 8.310 nan 0.000 0.485 302 I N 1.464 122.060 120.570 0.044 0.000 2.689 302 I HA 0.522 4.693 4.170 0.002 0.000 0.299 302 I C -1.527 174.616 176.117 0.043 0.000 1.059 302 I CA -1.006 60.327 61.300 0.054 0.000 1.055 302 I CB 1.010 39.052 38.000 0.070 0.000 1.243 302 I HN 0.458 nan 8.210 nan 0.000 0.425 303 I N 5.656 126.252 120.570 0.044 0.000 2.396 303 I HA 0.604 4.776 4.170 0.002 0.000 0.292 303 I C 0.745 176.883 176.117 0.036 0.000 0.999 303 I CA 0.215 61.536 61.300 0.035 0.000 1.310 303 I CB 0.259 38.278 38.000 0.032 0.000 1.404 303 I HN 0.845 nan 8.210 nan 0.000 0.496 304 G N 4.632 113.448 108.800 0.027 0.000 2.710 304 G HA2 -0.136 3.826 3.960 0.002 0.000 0.668 304 G HA3 -0.136 3.826 3.960 0.002 0.000 0.668 304 G C 0.058 174.971 174.900 0.021 0.000 1.320 304 G CA -0.143 44.971 45.100 0.024 0.000 0.860 304 G HN 0.843 nan 8.290 nan 0.000 0.538 305 T N -3.464 111.098 114.554 0.014 0.000 3.132 305 T HA 0.381 4.732 4.350 0.002 0.000 0.274 305 T C 1.932 176.631 174.700 -0.002 0.000 1.011 305 T CA 1.345 63.449 62.100 0.006 0.000 0.899 305 T CB 0.246 69.115 68.868 0.001 0.000 1.089 305 T HN 1.703 nan 8.240 nan 0.000 0.543 306 T N -0.722 113.835 114.554 0.005 0.000 3.043 306 T HA 0.587 4.938 4.350 0.002 0.000 0.263 306 T C 0.770 175.455 174.700 -0.025 0.000 1.094 306 T CA 0.364 62.459 62.100 -0.008 0.000 1.127 306 T CB -0.057 68.814 68.868 0.005 0.000 0.905 306 T HN 0.699 nan 8.240 nan 0.000 0.490 307 A N 0.989 123.810 122.820 0.002 0.000 2.610 307 A HA 0.694 5.016 4.320 0.002 0.000 0.291 307 A C -0.170 177.441 177.584 0.047 0.000 1.086 307 A CA -0.551 51.486 52.037 0.001 0.000 0.677 307 A CB 1.092 20.140 19.000 0.080 0.000 1.278 307 A HN 0.546 nan 8.150 nan 0.000 0.414 308 S N -0.069 115.671 115.700 0.067 0.000 2.652 308 S HA 0.459 4.931 4.470 0.002 0.000 0.270 308 S C 0.897 175.574 174.600 0.128 0.000 1.243 308 S CA -0.048 58.203 58.200 0.085 0.000 0.999 308 S CB 0.930 64.178 63.200 0.080 0.000 0.973 308 S HN 1.590 nan 8.310 nan 0.000 0.544 309 L N 0.935 122.219 121.223 0.103 0.000 2.093 309 L HA -0.017 4.325 4.340 0.002 0.000 0.208 309 L C 2.756 179.700 176.870 0.123 0.000 1.085 309 L CA 1.890 56.797 54.840 0.112 0.000 0.755 309 L CB -1.006 41.104 42.059 0.084 0.000 0.904 309 L HN 0.999 nan 8.230 nan 0.000 0.435 310 Q N -1.788 118.079 119.800 0.111 0.000 2.084 310 Q HA -0.293 4.048 4.340 0.002 0.000 0.202 310 Q C 2.255 178.324 176.000 0.115 0.000 0.978 310 Q CA 2.032 57.899 55.803 0.107 0.000 0.844 310 Q CB -0.441 28.350 28.738 0.089 0.000 0.898 310 Q HN 0.631 nan 8.270 nan 0.000 0.426 311 Y N 0.417 120.730 120.300 0.022 0.000 2.145 311 Y HA -0.250 4.301 4.550 0.002 0.000 0.286 311 Y C 2.073 177.948 175.900 -0.042 0.000 1.145 311 Y CA 1.817 59.911 58.100 -0.010 0.000 1.148 311 Y CB -0.082 38.365 38.460 -0.021 0.000 0.981 311 Y HN 0.176 nan 8.280 nan 0.000 0.507 312 M N 0.375 120.006 119.600 0.052 0.000 2.117 312 M HA -0.200 4.282 4.480 0.002 0.000 0.262 312 M C 1.977 178.239 176.300 -0.062 0.000 1.065 312 M CA 1.639 56.900 55.300 -0.066 0.000 1.114 312 M CB -1.119 31.565 32.600 0.140 0.000 1.361 312 M HN 0.227 nan 8.290 nan 0.000 0.408 313 K N -0.041 120.422 120.400 0.105 0.000 2.063 313 K HA -0.162 4.159 4.320 0.002 0.000 0.208 313 K C 1.814 178.465 176.600 0.085 0.000 1.048 313 K CA 1.320 57.746 56.287 0.231 0.000 0.928 313 K CB -0.255 32.472 32.500 0.379 0.000 0.713 313 K HN 0.270 nan 8.250 nan 0.000 0.442 314 N N 0.664 119.345 118.700 -0.033 0.000 2.120 314 N HA -0.148 4.593 4.740 0.002 0.000 0.188 314 N C 1.833 177.178 175.510 -0.276 0.000 1.024 314 N CA 1.294 54.275 53.050 -0.115 0.000 0.852 314 N CB -0.478 37.912 38.487 -0.161 0.000 1.003 314 N HN 0.152 nan 8.380 nan 0.000 0.424 315 V N -0.814 118.799 119.914 -0.501 0.000 2.343 315 V HA -0.166 3.955 4.120 0.002 0.000 0.247 315 V C 1.618 177.408 176.094 -0.506 0.000 1.051 315 V CA 1.612 63.548 62.300 -0.607 0.000 1.036 315 V CB -0.785 30.554 31.823 -0.807 0.000 0.654 315 V HN 0.045 nan 8.190 nan 0.000 0.451 316 F N 0.889 120.751 119.950 -0.146 0.000 2.456 316 F HA 0.208 4.737 4.527 0.003 0.000 0.298 316 F C 2.433 178.140 175.800 -0.155 0.000 1.104 316 F CA 1.312 59.264 58.000 -0.081 0.000 1.435 316 F CB -0.666 38.339 39.000 0.008 0.000 1.078 316 F HN 0.186 nan 8.300 nan 0.000 0.546 317 K N 0.961 121.240 120.400 -0.203 0.000 2.057 317 K HA -0.189 4.132 4.320 0.002 0.000 0.207 317 K C 1.709 178.240 176.600 -0.116 0.000 1.049 317 K CA 1.760 57.858 56.287 -0.315 0.000 0.931 317 K CB -0.086 32.251 32.500 -0.272 0.000 0.714 317 K HN 0.282 nan 8.250 nan 0.000 0.440 318 E N 0.521 120.651 120.200 -0.118 0.000 2.072 318 E HA -0.177 4.174 4.350 0.002 0.000 0.190 318 E C 2.047 178.585 176.600 -0.103 0.000 0.982 318 E CA 1.020 57.362 56.400 -0.096 0.000 0.803 318 E CB 0.024 29.649 29.700 -0.124 0.000 0.755 318 E HN 0.264 nan 8.360 nan 0.000 0.453 319 K N 0.470 120.777 120.400 -0.155 0.000 2.009 319 K HA -0.177 4.144 4.320 0.002 0.000 0.210 319 K C 1.208 177.607 176.600 -0.334 0.000 1.049 319 K CA 1.487 57.600 56.287 -0.290 0.000 0.929 319 K CB -0.080 32.164 32.500 -0.428 0.000 0.714 319 K HN 0.149 nan 8.250 nan 0.000 0.440 320 Y N 0.570 120.818 120.300 -0.087 0.000 2.468 320 Y HA 0.287 4.838 4.550 0.003 0.000 0.268 320 Y C -0.008 175.930 175.900 0.064 0.000 1.177 320 Y CA -0.119 57.916 58.100 -0.107 0.000 1.265 320 Y CB 0.205 38.453 38.460 -0.353 0.000 1.103 320 Y HN 0.023 nan 8.280 nan 0.000 0.522 321 L N 0.691 121.990 121.223 0.127 0.000 3.762 321 L HA -0.288 4.054 4.340 0.002 0.000 0.460 321 L C -0.610 176.343 176.870 0.139 0.000 1.255 321 L CA 0.109 55.020 54.840 0.119 0.000 0.783 321 L CB -1.684 40.461 42.059 0.143 0.000 1.600 321 L HN 0.243 nan 8.230 nan 0.000 0.862 322 L N -0.401 120.862 121.223 0.067 0.000 2.417 322 L HA 0.254 4.595 4.340 0.002 0.000 0.268 322 L C 1.113 178.057 176.870 0.123 0.000 1.158 322 L CA 0.063 54.939 54.840 0.060 0.000 0.819 322 L CB 1.137 43.088 42.059 -0.181 0.000 1.112 322 L HN 0.170 nan 8.230 nan 0.000 0.458 323 S N 1.273 117.077 115.700 0.174 0.000 2.586 323 S HA 0.266 4.737 4.470 0.002 0.000 0.274 323 S C -0.282 174.483 174.600 0.276 0.000 1.281 323 S CA -0.592 57.718 58.200 0.183 0.000 1.035 323 S CB 1.322 64.608 63.200 0.143 0.000 0.962 323 S HN 0.553 nan 8.310 nan 0.000 0.512 324 E N 1.973 122.312 120.200 0.233 0.000 2.244 324 E HA 0.244 4.595 4.350 0.002 0.000 0.260 324 E C -1.178 175.464 176.600 0.069 0.000 0.884 324 E CA -0.762 55.756 56.400 0.196 0.000 0.777 324 E CB 0.823 30.676 29.700 0.255 0.000 1.197 324 E HN 0.689 nan 8.360 nan 0.000 0.416 325 D N 2.186 122.595 120.400 0.016 0.000 2.414 325 D HA -0.026 4.616 4.640 0.002 0.000 0.251 325 D C 1.175 177.464 176.300 -0.019 0.000 1.252 325 D CA 0.104 54.105 54.000 0.002 0.000 0.999 325 D CB 0.516 41.313 40.800 -0.004 0.000 1.093 325 D HN 0.412 nan 8.370 nan 0.000 0.515 326 T N -2.977 111.569 114.554 -0.013 0.000 2.962 326 T HA -0.085 4.267 4.350 0.002 0.000 0.270 326 T C 1.559 176.239 174.700 -0.033 0.000 1.088 326 T CA 0.888 62.979 62.100 -0.016 0.000 1.127 326 T CB -0.475 68.389 68.868 -0.007 0.000 0.883 326 T HN 0.281 nan 8.240 nan 0.000 0.493 327 S N 0.526 116.197 115.700 -0.047 0.000 2.593 327 S HA 0.436 4.907 4.470 0.002 0.000 0.217 327 S C 1.735 176.272 174.600 -0.104 0.000 0.966 327 S CA 0.244 58.407 58.200 -0.062 0.000 0.914 327 S CB -0.161 63.007 63.200 -0.054 0.000 0.776 327 S HN 0.943 nan 8.310 nan 0.000 0.523 328 G N 1.890 110.606 108.800 -0.141 0.000 2.141 328 G HA2 -0.261 3.700 3.960 0.002 0.000 0.231 328 G HA3 -0.261 3.700 3.960 0.002 0.000 0.231 328 G C -0.024 174.609 174.900 -0.444 0.000 0.984 328 G CA 0.006 44.951 45.100 -0.259 0.000 0.660 328 G HN 0.481 nan 8.290 nan 0.000 0.525 329 K N 0.227 120.451 120.400 -0.293 0.000 2.234 329 K HA 0.603 4.924 4.320 0.002 0.000 0.282 329 K C -0.167 176.293 176.600 -0.234 0.000 1.039 329 K CA -0.684 55.439 56.287 -0.273 0.000 0.928 329 K CB 0.176 32.607 32.500 -0.114 0.000 1.039 329 K HN -0.042 nan 8.250 nan 0.000 0.470 330 F N 1.447 121.399 119.950 0.004 0.000 2.377 330 F HA 0.314 4.842 4.527 0.002 0.000 0.328 330 F C 0.747 176.546 175.800 -0.001 0.000 1.094 330 F CA -0.331 57.674 58.000 0.009 0.000 1.093 330 F CB 1.631 40.635 39.000 0.008 0.000 1.214 330 F HN 0.578 nan 8.300 nan 0.000 0.518 331 S N -0.358 115.486 115.700 0.239 0.000 2.638 331 S HA 0.795 5.267 4.470 0.002 0.000 0.274 331 S C -1.527 173.148 174.600 0.125 0.000 1.157 331 S CA -0.999 57.277 58.200 0.126 0.000 0.826 331 S CB 1.502 64.758 63.200 0.094 0.000 1.139 331 S HN 0.303 nan 8.310 nan 0.000 0.474 332 V N 1.934 121.900 119.914 0.087 0.000 2.370 332 V HA 0.414 4.536 4.120 0.002 0.000 0.279 332 V C -0.336 175.894 176.094 0.226 0.000 1.029 332 V CA -0.420 61.973 62.300 0.156 0.000 0.870 332 V CB 0.922 32.782 31.823 0.061 0.000 0.984 332 V HN 0.993 nan 8.190 nan 0.000 0.451 333 D N 4.392 124.937 120.400 0.241 0.000 2.312 333 D HA 0.160 4.801 4.640 0.002 0.000 0.252 333 D C 1.122 177.580 176.300 0.263 0.000 1.150 333 D CA -0.211 53.916 54.000 0.212 0.000 0.870 333 D CB 1.084 41.982 40.800 0.163 0.000 1.153 333 D HN 0.314 nan 8.370 nan 0.000 0.457 334 K N 2.824 123.340 120.400 0.194 0.000 2.063 334 K HA -0.129 4.192 4.320 0.002 0.000 0.208 334 K C 1.845 178.514 176.600 0.115 0.000 1.048 334 K CA 1.188 57.526 56.287 0.086 0.000 0.928 334 K CB -0.308 32.136 32.500 -0.094 0.000 0.713 334 K HN 0.636 nan 8.250 nan 0.000 0.442 335 L N -0.803 120.478 121.223 0.096 0.000 2.179 335 L HA 0.024 4.365 4.340 0.002 0.000 0.208 335 L C 1.931 178.859 176.870 0.096 0.000 1.096 335 L CA 1.492 56.377 54.840 0.074 0.000 0.779 335 L CB -0.402 41.685 42.059 0.046 0.000 0.922 335 L HN -0.150 nan 8.230 nan 0.000 0.443 336 K N -0.698 119.786 120.400 0.138 0.000 2.103 336 K HA -0.094 4.227 4.320 0.002 0.000 0.204 336 K C 2.010 178.716 176.600 0.177 0.000 1.052 336 K CA 1.567 57.939 56.287 0.141 0.000 0.945 336 K CB -0.347 32.248 32.500 0.159 0.000 0.722 336 K HN 0.349 nan 8.250 nan 0.000 0.443 337 F N 2.649 122.679 119.950 0.133 0.000 2.113 337 F HA -0.211 4.318 4.527 0.003 0.000 0.297 337 F C 1.618 177.471 175.800 0.089 0.000 1.103 337 F CA 1.621 59.708 58.000 0.146 0.000 1.248 337 F CB -0.173 38.939 39.000 0.187 0.000 0.999 337 F HN -0.011 nan 8.300 nan 0.000 0.475 338 D N 0.568 120.986 120.400 0.029 0.000 2.123 338 D HA -0.177 4.464 4.640 0.002 0.000 0.196 338 D C 2.191 178.434 176.300 -0.096 0.000 0.992 338 D CA 1.504 55.468 54.000 -0.060 0.000 0.833 338 D CB -0.290 40.528 40.800 0.030 0.000 0.954 338 D HN 0.365 nan 8.370 nan 0.000 0.455 339 K N -0.087 120.278 120.400 -0.058 0.000 2.026 339 K HA -0.114 4.207 4.320 0.002 0.000 0.208 339 K C 2.056 178.587 176.600 -0.114 0.000 1.048 339 K CA 0.462 56.709 56.287 -0.066 0.000 0.929 339 K CB -0.236 32.245 32.500 -0.031 0.000 0.713 339 K HN 0.045 nan 8.250 nan 0.000 0.439 340 L N 0.451 121.606 121.223 -0.113 0.000 2.017 340 L HA -0.202 4.140 4.340 0.002 0.000 0.208 340 L C 2.209 178.954 176.870 -0.207 0.000 1.073 340 L CA 1.679 56.448 54.840 -0.118 0.000 0.745 340 L CB -0.730 41.326 42.059 -0.006 0.000 0.894 340 L HN 0.155 nan 8.230 nan 0.000 0.432 341 Y N 0.357 120.343 120.300 -0.524 0.000 2.207 341 Y HA -0.296 4.255 4.550 0.002 0.000 0.287 341 Y C 2.696 178.419 175.900 -0.295 0.000 1.156 341 Y CA 2.379 60.169 58.100 -0.516 0.000 1.182 341 Y CB -0.132 37.822 38.460 -0.844 0.000 0.979 341 Y HN 0.269 nan 8.280 nan 0.000 0.521 342 K N -0.532 119.755 120.400 -0.190 0.000 2.025 342 K HA -0.241 4.081 4.320 0.002 0.000 0.207 342 K C 2.183 178.607 176.600 -0.293 0.000 1.049 342 K CA 1.573 57.743 56.287 -0.195 0.000 0.933 342 K CB -0.285 32.152 32.500 -0.105 0.000 0.714 342 K HN 0.307 nan 8.250 nan 0.000 0.438 343 M N 1.378 120.783 119.600 -0.326 0.000 2.088 343 M HA -0.187 4.295 4.480 0.002 0.000 0.256 343 M C 1.701 177.576 176.300 -0.708 0.000 1.071 343 M CA 1.718 56.707 55.300 -0.519 0.000 1.097 343 M CB -0.317 32.011 32.600 -0.452 0.000 1.315 343 M HN 0.210 nan 8.290 nan 0.000 0.406 344 L N -1.337 119.605 121.223 -0.467 0.000 2.217 344 L HA -0.085 4.256 4.340 0.002 0.000 0.211 344 L C 1.936 178.648 176.870 -0.263 0.000 1.107 344 L CA 1.575 56.245 54.840 -0.283 0.000 0.783 344 L CB -0.967 40.991 42.059 -0.167 0.000 0.919 344 L HN 0.577 nan 8.230 nan 0.000 0.442 345 T N -5.955 108.363 114.554 -0.393 0.000 2.959 345 T HA 0.150 4.501 4.350 0.002 0.000 0.254 345 T C 1.311 175.884 174.700 -0.212 0.000 1.003 345 T CA -0.157 61.738 62.100 -0.341 0.000 0.950 345 T CB 0.497 69.010 68.868 -0.591 0.000 1.090 345 T HN 0.227 nan 8.240 nan 0.000 0.503 346 E N 0.086 120.158 120.200 -0.213 0.000 2.441 346 E HA 0.416 4.768 4.350 0.002 0.000 0.212 346 E C 1.502 178.025 176.600 -0.129 0.000 0.840 346 E CA -0.014 56.311 56.400 -0.125 0.000 1.143 346 E CB 0.590 30.232 29.700 -0.097 0.000 1.153 346 E HN 0.378 nan 8.360 nan 0.000 0.539 347 I N 0.399 120.838 120.570 -0.218 0.000 2.429 347 I HA -0.066 4.105 4.170 0.002 0.000 0.247 347 I C 0.174 176.203 176.117 -0.148 0.000 1.099 347 I CA 0.504 61.667 61.300 -0.229 0.000 1.422 347 I CB 0.248 38.046 38.000 -0.337 0.000 1.112 347 I HN 0.012 nan 8.210 nan 0.000 0.430 348 Y N 3.025 123.257 120.300 -0.115 0.000 2.616 348 Y HA 0.262 4.813 4.550 0.002 0.000 0.350 348 Y C 0.693 176.591 175.900 -0.003 0.000 1.119 348 Y CA -1.180 56.885 58.100 -0.058 0.000 1.467 348 Y CB -0.745 37.711 38.460 -0.007 0.000 1.287 348 Y HN 0.050 nan 8.280 nan 0.000 0.504 349 T N -2.307 112.334 114.554 0.146 0.000 2.896 349 T HA 0.305 4.656 4.350 0.002 0.000 0.297 349 T C 0.871 175.638 174.700 0.112 0.000 1.108 349 T CA -0.941 61.209 62.100 0.084 0.000 1.004 349 T CB 2.210 71.081 68.868 0.004 0.000 1.159 349 T HN 0.499 nan 8.240 nan 0.000 0.499 350 E N 0.610 120.781 120.200 -0.048 0.000 2.058 350 E HA -0.258 4.093 4.350 0.002 0.000 0.194 350 E C 1.327 177.803 176.600 -0.207 0.000 0.997 350 E CA 1.995 58.307 56.400 -0.148 0.000 0.801 350 E CB -0.171 29.269 29.700 -0.433 0.000 0.746 350 E HN 0.833 nan 8.360 nan 0.000 0.450 351 D N -0.184 119.974 120.400 -0.403 0.000 2.123 351 D HA -0.163 4.478 4.640 0.002 0.000 0.196 351 D C 1.726 177.998 176.300 -0.046 0.000 0.992 351 D CA 1.316 55.183 54.000 -0.221 0.000 0.833 351 D CB -0.065 40.650 40.800 -0.143 0.000 0.954 351 D HN 0.126 nan 8.370 nan 0.000 0.455 352 N N -0.723 117.955 118.700 -0.037 0.000 2.244 352 N HA -0.113 4.628 4.740 0.002 0.000 0.183 352 N C 1.469 176.941 175.510 -0.064 0.000 1.016 352 N CA 0.511 53.541 53.050 -0.033 0.000 0.866 352 N CB -0.323 38.111 38.487 -0.088 0.000 0.980 352 N HN 0.272 nan 8.380 nan 0.000 0.430 353 F N 0.742 120.670 119.950 -0.037 0.000 2.146 353 F HA -0.080 4.448 4.527 0.002 0.000 0.298 353 F C 2.363 178.161 175.800 -0.004 0.000 1.096 353 F CA 0.539 58.463 58.000 -0.127 0.000 1.275 353 F CB -0.638 38.296 39.000 -0.109 0.000 1.008 353 F HN -0.191 nan 8.300 nan 0.000 0.480 354 V N 0.455 120.518 119.914 0.248 0.000 2.282 354 V HA -0.351 3.771 4.120 0.002 0.000 0.249 354 V C 2.171 178.379 176.094 0.190 0.000 1.057 354 V CA 2.113 64.557 62.300 0.241 0.000 1.032 354 V CB -0.672 31.225 31.823 0.123 0.000 0.645 354 V HN 0.353 nan 8.190 nan 0.000 0.447 355 N N -0.497 118.268 118.700 0.108 0.000 2.166 355 N HA -0.139 4.603 4.740 0.002 0.000 0.186 355 N C 1.683 177.182 175.510 -0.019 0.000 1.019 355 N CA 1.526 54.598 53.050 0.037 0.000 0.856 355 N CB -0.431 38.044 38.487 -0.019 0.000 0.993 355 N HN 0.475 nan 8.380 nan 0.000 0.426 356 F N -0.124 119.750 119.950 -0.126 0.000 2.206 356 F HA 0.001 4.529 4.527 0.002 0.000 0.298 356 F C 1.701 177.465 175.800 -0.059 0.000 1.090 356 F CA 0.743 58.636 58.000 -0.180 0.000 1.323 356 F CB -0.215 38.543 39.000 -0.403 0.000 1.028 356 F HN -0.072 nan 8.300 nan 0.000 0.492 357 F N 0.175 120.283 119.950 0.262 0.000 2.558 357 F HA 0.050 4.579 4.527 0.002 0.000 0.298 357 F C 1.018 176.906 175.800 0.145 0.000 1.119 357 F CA 0.258 58.372 58.000 0.190 0.000 1.451 357 F CB -0.851 38.259 39.000 0.184 0.000 1.091 357 F HN -0.206 nan 8.300 nan 0.000 0.563 358 K N 0.325 120.908 120.400 0.305 0.000 3.244 358 K HA -0.129 4.192 4.320 0.002 0.000 0.270 358 K C -0.477 176.349 176.600 0.375 0.000 1.016 358 K CA 0.445 56.897 56.287 0.275 0.000 0.754 358 K CB -2.008 30.612 32.500 0.199 0.000 1.326 358 K HN 0.219 nan 8.250 nan 0.000 0.465 359 V N -2.575 117.512 119.914 0.288 0.000 3.093 359 V HA 0.672 4.794 4.120 0.002 0.000 0.320 359 V C 0.546 176.479 176.094 -0.269 0.000 1.093 359 V CA -1.193 61.198 62.300 0.151 0.000 1.016 359 V CB 2.197 34.108 31.823 0.147 0.000 1.096 359 V HN 0.290 nan 8.190 nan 0.000 0.452 360 I N 1.760 121.916 120.570 -0.689 0.000 2.428 360 I HA 0.642 4.813 4.170 0.002 0.000 0.296 360 I C -0.401 175.563 176.117 -0.256 0.000 0.985 360 I CA -0.058 60.781 61.300 -0.769 0.000 1.260 360 I CB 1.363 38.708 38.000 -1.092 0.000 1.389 360 I HN 1.041 nan 8.210 nan 0.000 0.484 361 N N 4.175 122.794 118.700 -0.136 0.000 2.823 361 N HA 0.385 5.126 4.740 0.002 0.000 0.251 361 N C -1.334 174.211 175.510 0.059 0.000 1.392 361 N CA -0.739 52.316 53.050 0.010 0.000 0.864 361 N CB 1.702 40.234 38.487 0.075 0.000 1.481 361 N HN 0.446 nan 8.380 nan 0.000 0.508 362 R N 0.811 121.377 120.500 0.110 0.000 2.811 362 R HA 0.050 4.391 4.340 0.002 0.000 0.265 362 R C 0.071 176.513 176.300 0.236 0.000 1.026 362 R CA 0.284 56.455 56.100 0.118 0.000 1.142 362 R CB 0.354 30.701 30.300 0.078 0.000 1.027 362 R HN 0.496 nan 8.270 nan 0.000 0.465 363 K N -0.225 120.259 120.400 0.140 0.000 2.374 363 K HA 0.071 4.392 4.320 0.002 0.000 0.196 363 K C 0.223 176.861 176.600 0.063 0.000 1.023 363 K CA 0.262 56.666 56.287 0.194 0.000 1.103 363 K CB 0.947 33.496 32.500 0.081 0.000 0.848 363 K HN 0.495 nan 8.250 nan 0.000 0.528 364 T N -1.822 112.557 114.554 -0.292 0.000 2.868 364 T HA 0.152 4.503 4.350 0.002 0.000 0.306 364 T C 0.123 174.183 174.700 -1.067 0.000 1.224 364 T CA -0.894 60.752 62.100 -0.756 0.000 1.012 364 T CB 0.482 69.151 68.868 -0.331 0.000 1.221 364 T HN 0.195 nan 8.240 nan 0.000 0.499 365 Y N 3.319 122.896 120.300 -1.204 0.000 2.421 365 Y HA 0.413 4.964 4.550 0.002 0.000 0.292 365 Y C 0.511 176.212 175.900 -0.333 0.000 1.136 365 Y CA 0.257 58.013 58.100 -0.573 0.000 1.255 365 Y CB -0.488 37.830 38.460 -0.237 0.000 0.991 365 Y HN 0.397 nan 8.280 nan 0.000 0.552 366 L N 3.078 123.746 121.223 -0.925 0.000 2.455 366 L HA 0.073 4.415 4.340 0.002 0.000 0.272 366 L C -0.363 176.088 176.870 -0.699 0.000 1.174 366 L CA 0.248 54.576 54.840 -0.854 0.000 0.869 366 L CB 0.051 41.717 42.059 -0.656 0.000 1.130 366 L HN 0.366 nan 8.230 nan 0.000 0.474 367 N N 2.630 120.784 118.700 -0.909 0.000 2.500 367 N HA 0.313 5.054 4.740 0.002 0.000 0.291 367 N C -0.689 174.292 175.510 -0.881 0.000 1.092 367 N CA -0.496 52.163 53.050 -0.651 0.000 0.890 367 N CB 1.004 39.307 38.487 -0.307 0.000 1.466 367 N HN 0.281 nan 8.380 nan 0.000 0.507 368 F N 0.025 119.937 119.950 -0.063 0.000 2.683 368 F HA 0.372 4.900 4.527 0.002 0.000 0.306 368 F C 0.440 176.216 175.800 -0.040 0.000 1.102 368 F CA -0.628 57.340 58.000 -0.053 0.000 1.244 368 F CB 0.233 39.197 39.000 -0.060 0.000 1.029 368 F HN 0.242 nan 8.300 nan 0.000 0.545 369 D N 1.398 121.815 120.400 0.028 0.000 2.382 369 D HA 0.072 4.713 4.640 0.002 0.000 0.240 369 D C 0.845 177.143 176.300 -0.002 0.000 1.146 369 D CA 0.328 54.340 54.000 0.019 0.000 0.897 369 D CB 1.238 42.038 40.800 0.000 0.000 1.197 369 D HN 0.297 nan 8.370 nan 0.000 0.432 370 K N 0.050 120.441 120.400 -0.016 0.000 2.373 370 K HA 0.194 4.516 4.320 0.002 0.000 0.200 370 K C 0.249 176.787 176.600 -0.104 0.000 1.054 370 K CA -0.242 56.018 56.287 -0.045 0.000 1.065 370 K CB 1.075 33.557 32.500 -0.030 0.000 0.886 370 K HN 0.309 nan 8.250 nan 0.000 0.546 371 A N 2.094 124.838 122.820 -0.128 0.000 2.396 371 A HA 0.395 4.716 4.320 0.002 0.000 0.279 371 A C -0.130 177.206 177.584 -0.413 0.000 1.165 371 A CA -0.132 51.725 52.037 -0.300 0.000 0.824 371 A CB 0.194 19.083 19.000 -0.185 0.000 1.100 371 A HN -0.024 nan 8.150 nan 0.000 0.516 372 V N 3.095 122.665 119.914 -0.573 0.000 2.656 372 V HA 0.606 4.728 4.120 0.002 0.000 0.307 372 V C -0.895 174.845 176.094 -0.590 0.000 1.051 372 V CA -0.389 61.668 62.300 -0.405 0.000 0.893 372 V CB 1.504 33.226 31.823 -0.169 0.000 0.999 372 V HN 0.730 nan 8.190 nan 0.000 0.426 373 F N 2.164 122.151 119.950 0.060 0.000 2.532 373 F HA 0.729 5.257 4.527 0.002 0.000 0.321 373 F C 0.182 176.039 175.800 0.094 0.000 1.089 373 F CA -0.906 57.154 58.000 0.100 0.000 0.926 373 F CB 1.727 40.848 39.000 0.201 0.000 1.168 373 F HN 0.424 nan 8.300 nan 0.000 0.459 374 R N 3.705 124.348 120.500 0.237 0.000 2.389 374 R HA 0.656 4.997 4.340 0.002 0.000 0.295 374 R C -1.084 175.289 176.300 0.122 0.000 1.075 374 R CA -0.105 56.079 56.100 0.139 0.000 1.005 374 R CB 0.064 30.412 30.300 0.081 0.000 0.987 374 R HN 0.733 nan 8.270 nan 0.000 0.452 375 I N 0.033 120.646 120.570 0.071 0.000 3.145 375 I HA 0.632 4.804 4.170 0.002 0.000 0.313 375 I C -1.016 175.091 176.117 -0.017 0.000 1.122 375 I CA -1.280 60.024 61.300 0.006 0.000 0.987 375 I CB 2.605 40.662 38.000 0.096 0.000 1.236 375 I HN 0.553 nan 8.210 nan 0.000 0.453 376 N N 2.410 121.089 118.700 -0.036 0.000 2.675 376 N HA 0.377 5.118 4.740 0.002 0.000 0.254 376 N C -0.271 175.202 175.510 -0.061 0.000 1.224 376 N CA -0.706 52.316 53.050 -0.046 0.000 0.777 376 N CB 0.993 39.460 38.487 -0.034 0.000 1.256 376 N HN 0.852 nan 8.380 nan 0.000 0.531 377 I N -0.355 120.125 120.570 -0.150 0.000 3.728 377 I HA 0.171 4.343 4.170 0.002 0.000 0.307 377 I C 0.678 176.729 176.117 -0.110 0.000 1.276 377 I CA -0.050 61.102 61.300 -0.245 0.000 1.285 377 I CB 0.252 37.800 38.000 -0.752 0.000 1.038 377 I HN 0.024 nan 8.210 nan 0.000 0.445 378 V N 1.751 121.619 119.914 -0.077 0.000 2.295 378 V HA -0.042 4.079 4.120 0.002 0.000 0.246 378 V C -1.085 175.004 176.094 -0.008 0.000 1.049 378 V CA 1.198 63.474 62.300 -0.039 0.000 1.024 378 V CB -1.894 29.906 31.823 -0.038 0.000 0.648 378 V HN 0.401 nan 8.190 nan 0.000 0.447 379 P HA 0.068 nan 4.420 nan 0.000 0.266 379 P C 0.092 177.406 177.300 0.022 0.000 1.215 379 P CA 0.293 63.397 63.100 0.007 0.000 0.763 379 P CB 0.266 31.968 31.700 0.004 0.000 0.806 380 D N 2.220 122.630 120.400 0.017 0.000 2.351 380 D HA -0.117 4.524 4.640 0.002 0.000 0.216 380 D C 1.021 177.330 176.300 0.015 0.000 0.968 380 D CA 1.071 55.080 54.000 0.015 0.000 0.899 380 D CB 0.063 40.865 40.800 0.003 0.000 0.907 380 D HN 0.479 nan 8.370 nan 0.000 0.514 381 E N -0.121 120.090 120.200 0.018 0.000 2.427 381 E HA -0.018 4.334 4.350 0.002 0.000 0.196 381 E C 1.307 177.931 176.600 0.040 0.000 1.028 381 E CA 0.475 56.888 56.400 0.021 0.000 0.864 381 E CB 0.090 29.799 29.700 0.015 0.000 0.813 381 E HN 0.175 nan 8.360 nan 0.000 0.514 382 N N -0.856 117.878 118.700 0.058 0.000 2.545 382 N HA 0.059 4.801 4.740 0.002 0.000 0.190 382 N C -0.753 174.861 175.510 0.175 0.000 1.043 382 N CA 0.448 53.563 53.050 0.108 0.000 0.879 382 N CB 0.488 39.027 38.487 0.087 0.000 1.210 382 N HN 0.110 nan 8.380 nan 0.000 0.437 383 Y N 0.465 120.711 120.300 -0.089 0.000 2.390 383 Y HA 0.348 4.899 4.550 0.002 0.000 0.324 383 Y C -1.104 174.697 175.900 -0.165 0.000 1.151 383 Y CA -1.008 56.956 58.100 -0.226 0.000 1.053 383 Y CB 1.014 39.201 38.460 -0.455 0.000 1.277 383 Y HN -0.044 nan 8.280 nan 0.000 0.432 384 T N 2.593 116.899 114.554 -0.413 0.000 2.940 384 T HA 0.453 4.804 4.350 0.002 0.000 0.288 384 T C 1.013 175.529 174.700 -0.307 0.000 1.033 384 T CA -0.705 61.254 62.100 -0.235 0.000 1.033 384 T CB 1.592 70.368 68.868 -0.154 0.000 1.079 384 T HN 0.656 nan 8.240 nan 0.000 0.496 385 I N 0.454 120.954 120.570 -0.115 0.000 2.226 385 I HA -0.136 4.036 4.170 0.002 0.000 0.245 385 I C 2.324 178.397 176.117 -0.074 0.000 1.100 385 I CA 1.305 62.565 61.300 -0.067 0.000 1.374 385 I CB -0.204 37.793 38.000 -0.004 0.000 1.057 385 I HN 0.586 nan 8.210 nan 0.000 0.413 386 K N 0.337 120.698 120.400 -0.064 0.000 2.025 386 K HA -0.099 4.222 4.320 0.002 0.000 0.207 386 K C 1.303 177.872 176.600 -0.052 0.000 1.049 386 K CA 1.338 57.610 56.287 -0.026 0.000 0.933 386 K CB -0.119 32.371 32.500 -0.017 0.000 0.714 386 K HN 0.252 nan 8.250 nan 0.000 0.438 387 D N -1.337 118.978 120.400 -0.142 0.000 2.469 387 D HA 0.172 4.813 4.640 0.002 0.000 0.213 387 D C 0.876 177.010 176.300 -0.277 0.000 1.135 387 D CA 0.727 54.646 54.000 -0.136 0.000 0.834 387 D CB 1.025 41.776 40.800 -0.083 0.000 1.009 387 D HN 0.211 nan 8.370 nan 0.000 0.507 388 G N 1.633 110.051 108.800 -0.637 0.000 2.550 388 G HA2 -0.368 3.593 3.960 0.002 0.000 0.277 388 G HA3 -0.368 3.593 3.960 0.002 0.000 0.277 388 G C 0.570 174.965 174.900 -0.841 0.000 1.190 388 G CA 0.165 44.539 45.100 -1.210 0.000 0.971 388 G HN 0.203 nan 8.290 nan 0.000 0.559 389 F N 1.880 121.706 119.950 -0.207 0.000 2.615 389 F HA 0.222 4.750 4.527 0.002 0.000 0.297 389 F C 1.880 177.692 175.800 0.020 0.000 1.124 389 F CA 0.805 58.827 58.000 0.036 0.000 1.451 389 F CB 0.056 39.193 39.000 0.229 0.000 1.103 389 F HN 0.147 nan 8.300 nan 0.000 0.569 390 N N 2.530 121.327 118.700 0.161 0.000 3.303 390 N HA 0.155 4.897 4.740 0.002 0.000 0.304 390 N C -0.289 175.247 175.510 0.044 0.000 1.302 390 N CA 0.084 53.206 53.050 0.121 0.000 1.213 390 N CB -0.371 38.199 38.487 0.138 0.000 1.481 390 N HN 0.239 nan 8.380 nan 0.000 0.546 391 L N -1.149 120.096 121.223 0.038 0.000 2.464 391 L HA 0.327 4.668 4.340 0.002 0.000 0.264 391 L C 0.984 177.858 176.870 0.008 0.000 1.199 391 L CA -0.640 54.203 54.840 0.004 0.000 0.818 391 L CB 0.412 42.471 42.059 0.001 0.000 1.102 391 L HN -0.132 nan 8.230 nan 0.000 0.473 395 N N 1.271 119.974 118.700 0.005 0.000 3.210 395 N HA 0.194 4.936 4.740 0.002 0.000 0.314 395 N C 0.580 176.093 175.510 0.006 0.000 1.291 395 N CA 0.232 53.281 53.050 -0.001 0.000 1.202 395 N CB -0.327 38.156 38.487 -0.007 0.000 1.475 395 N HN 0.538 nan 8.380 nan 0.000 0.554 396 L N -0.525 120.709 121.223 0.018 0.000 2.567 396 L HA 0.026 4.368 4.340 0.002 0.000 0.225 396 L C 1.709 178.599 176.870 0.033 0.000 1.119 396 L CA 0.348 55.212 54.840 0.041 0.000 0.871 396 L CB 0.021 42.120 42.059 0.066 0.000 1.036 396 L HN 0.234 nan 8.230 nan 0.000 0.459 397 S N -1.956 113.745 115.700 0.002 0.000 2.575 397 S HA 0.014 4.485 4.470 0.002 0.000 0.215 397 S C 0.904 175.455 174.600 -0.082 0.000 0.966 397 S CA -0.147 58.039 58.200 -0.023 0.000 0.911 397 S CB -0.463 62.724 63.200 -0.021 0.000 0.780 397 S HN 0.374 nan 8.310 nan 0.000 0.514 398 T N 0.240 114.743 114.554 -0.085 0.000 2.823 398 T HA 0.498 4.849 4.350 0.002 0.000 0.279 398 T C -0.163 174.435 174.700 -0.170 0.000 0.998 398 T CA -0.694 61.324 62.100 -0.137 0.000 0.994 398 T CB 0.775 69.590 68.868 -0.088 0.000 0.960 398 T HN 0.105 nan 8.240 nan 0.000 0.448 399 N N 1.048 119.568 118.700 -0.299 0.000 2.708 399 N HA -0.218 4.523 4.740 0.002 0.000 0.249 399 N C -0.209 175.211 175.510 -0.150 0.000 1.097 399 N CA 1.169 54.053 53.050 -0.276 0.000 0.710 399 N CB -2.087 36.357 38.487 -0.071 0.000 1.032 399 N HN 0.903 nan 8.380 nan 0.000 0.551 400 F N -2.297 117.668 119.950 0.025 0.000 3.093 400 F HA -0.286 4.242 4.527 0.002 0.000 0.287 400 F C 1.281 177.094 175.800 0.021 0.000 0.882 400 F CA 0.314 58.334 58.000 0.033 0.000 1.063 400 F CB -2.164 36.855 39.000 0.032 0.000 1.097 400 F HN 0.215 nan 8.300 nan 0.000 0.604 401 N N 0.765 119.526 118.700 0.102 0.000 2.289 401 N HA -0.119 4.622 4.740 0.002 0.000 0.184 401 N C 2.186 177.751 175.510 0.092 0.000 1.016 401 N CA 1.291 54.384 53.050 0.072 0.000 0.872 401 N CB -0.389 38.118 38.487 0.034 0.000 0.973 401 N HN 0.638 nan 8.380 nan 0.000 0.433 402 G N 0.888 109.771 108.800 0.138 0.000 2.442 402 G HA2 -0.247 3.714 3.960 0.002 0.000 0.219 402 G HA3 -0.247 3.714 3.960 0.002 0.000 0.219 402 G C 1.336 176.355 174.900 0.198 0.000 1.141 402 G CA 0.486 45.706 45.100 0.200 0.000 0.763 402 G HN 0.424 nan 8.290 nan 0.000 0.554 403 Q N -0.104 119.783 119.800 0.145 0.000 2.403 403 Q HA 0.081 4.423 4.340 0.002 0.000 0.203 403 Q C 0.506 176.330 176.000 -0.294 0.000 0.932 403 Q CA -0.402 55.371 55.803 -0.050 0.000 0.945 403 Q CB 0.208 28.971 28.738 0.040 0.000 1.045 403 Q HN 0.287 nan 8.270 nan 0.000 0.511 404 N N 1.489 120.099 118.700 -0.150 0.000 2.420 404 N HA -0.027 4.715 4.740 0.002 0.000 0.262 404 N C 0.757 176.074 175.510 -0.323 0.000 1.144 404 N CA 0.326 53.253 53.050 -0.205 0.000 0.952 404 N CB 1.290 39.739 38.487 -0.062 0.000 1.081 404 N HN 0.133 nan 8.380 nan 0.000 0.480 405 T N 0.604 114.829 114.554 -0.548 0.000 3.035 405 T HA -0.034 4.318 4.350 0.002 0.000 0.268 405 T C 1.066 175.639 174.700 -0.213 0.000 1.109 405 T CA 0.847 62.578 62.100 -0.616 0.000 1.119 405 T CB 0.136 68.394 68.868 -1.016 0.000 0.900 405 T HN 0.526 nan 8.240 nan 0.000 0.503 406 E N 1.362 121.481 120.200 -0.133 0.000 2.030 406 E HA 0.110 4.461 4.350 0.002 0.000 0.189 406 E C 2.331 178.921 176.600 -0.017 0.000 0.974 406 E CA 0.672 57.044 56.400 -0.047 0.000 0.807 406 E CB -0.262 29.418 29.700 -0.033 0.000 0.771 406 E HN 0.478 nan 8.360 nan 0.000 0.451 407 I N 1.723 122.281 120.570 -0.019 0.000 2.163 407 I HA -0.224 3.947 4.170 0.002 0.000 0.243 407 I C 1.625 177.756 176.117 0.024 0.000 1.085 407 I CA 1.020 62.322 61.300 0.004 0.000 1.347 407 I CB -0.234 37.768 38.000 0.004 0.000 1.044 407 I HN -0.002 nan 8.210 nan 0.000 0.408 408 N N 0.425 119.152 118.700 0.045 0.000 2.714 408 N HA 0.011 4.753 4.740 0.002 0.000 0.298 408 N C 1.366 176.952 175.510 0.127 0.000 1.298 408 N CA 0.238 53.342 53.050 0.089 0.000 1.007 408 N CB -0.015 38.557 38.487 0.142 0.000 1.318 408 N HN 0.199 nan 8.380 nan 0.000 0.516 409 S N 0.249 115.994 115.700 0.075 0.000 2.419 409 S HA -0.250 4.221 4.470 0.002 0.000 0.235 409 S C 1.865 176.494 174.600 0.049 0.000 1.019 409 S CA 0.871 59.117 58.200 0.077 0.000 0.982 409 S CB -0.281 62.945 63.200 0.042 0.000 0.789 409 S HN 0.655 nan 8.310 nan 0.000 0.490 410 R N 1.684 122.190 120.500 0.011 0.000 2.159 410 R HA 0.039 4.380 4.340 0.002 0.000 0.237 410 R C 1.698 177.944 176.300 -0.089 0.000 1.131 410 R CA 1.631 57.719 56.100 -0.020 0.000 0.982 410 R CB -0.720 29.571 30.300 -0.014 0.000 0.868 410 R HN 0.359 nan 8.270 nan 0.000 0.453 411 N N -0.292 118.284 118.700 -0.207 0.000 2.412 411 N HA 0.049 4.790 4.740 0.002 0.000 0.184 411 N C -0.879 174.111 175.510 -0.868 0.000 1.101 411 N CA 0.516 53.250 53.050 -0.527 0.000 0.881 411 N CB 0.393 38.453 38.487 -0.711 0.000 0.969 411 N HN 0.129 nan 8.380 nan 0.000 0.459 412 F N 0.134 120.003 119.950 -0.135 0.000 2.577 412 F HA 0.276 4.805 4.527 0.002 0.000 0.344 412 F C -0.150 175.686 175.800 0.059 0.000 1.145 412 F CA -0.800 57.118 58.000 -0.138 0.000 0.996 412 F CB 1.490 40.148 39.000 -0.570 0.000 1.248 412 F HN -0.388 nan 8.300 nan 0.000 0.447 413 T N 2.724 117.453 114.554 0.291 0.000 2.753 413 T HA 0.323 4.675 4.350 0.002 0.000 0.297 413 T C 0.062 174.955 174.700 0.320 0.000 0.981 413 T CA -0.637 61.615 62.100 0.255 0.000 0.956 413 T CB 0.571 69.514 68.868 0.125 0.000 0.936 413 T HN 0.479 nan 8.240 nan 0.000 0.463 414 R N 3.743 124.438 120.500 0.326 0.000 2.570 414 R HA 0.233 4.575 4.340 0.002 0.000 0.277 414 R C -0.041 176.240 176.300 -0.032 0.000 1.039 414 R CA 0.004 56.131 56.100 0.046 0.000 1.065 414 R CB -0.011 30.302 30.300 0.021 0.000 0.964 414 R HN 0.581 nan 8.270 nan 0.000 0.428 415 L N 0.000 121.145 121.223 -0.129 0.000 2.949 415 L HA 0.000 4.341 4.340 0.002 0.000 0.249 415 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 415 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 415 L HN 0.000 nan 8.230 nan 0.000 0.502