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 2jlh_1_A DATA FIRST_RESID 231 DATA SEQUENCE SPEIKSKRRQ FHQEIQSRNM RENVKRSSVV VAAPTHIAIG ILYKRGETPL DATA SEQUENCE PLVTFKYTDA QVQTVRKIAE EEGVPILQRI PLARALYWDA LVDHYIPAEQ DATA SEQUENCE IEATAEVLRW LERQ 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 231 S HA 0.000 nan 4.470 nan 0.000 0.327 231 S C 0.000 174.598 174.600 -0.004 0.000 1.055 231 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 231 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 232 P HA -0.027 nan 4.420 nan 0.000 0.216 232 P C 1.015 178.313 177.300 -0.004 0.000 1.150 232 P CA 1.459 64.556 63.100 -0.005 0.000 0.837 232 P CB 0.034 31.728 31.700 -0.010 0.000 0.786 233 E N -0.617 119.580 120.200 -0.005 0.000 2.047 233 E HA -0.112 4.244 4.350 0.009 0.000 0.191 233 E C 2.023 178.623 176.600 -0.001 0.000 0.987 233 E CA 0.947 57.345 56.400 -0.003 0.000 0.799 233 E CB -0.980 28.717 29.700 -0.005 0.000 0.752 233 E HN 0.241 nan 8.360 nan 0.000 0.449 234 I N 0.799 121.367 120.570 -0.003 0.000 2.286 234 I HA -0.287 3.889 4.170 0.009 0.000 0.248 234 I C 2.020 178.139 176.117 0.003 0.000 1.115 234 I CA 1.130 62.428 61.300 -0.003 0.000 1.392 234 I CB -0.213 37.783 38.000 -0.006 0.000 1.065 234 I HN 0.057 nan 8.210 nan 0.000 0.418 235 K N 0.690 121.091 120.400 0.002 0.000 2.063 235 K HA -0.186 4.140 4.320 0.009 0.000 0.208 235 K C 2.335 178.941 176.600 0.010 0.000 1.048 235 K CA 1.926 58.213 56.287 0.001 0.000 0.928 235 K CB -0.263 32.236 32.500 -0.002 0.000 0.713 235 K HN 0.411 nan 8.250 nan 0.000 0.442 236 S N 1.288 116.995 115.700 0.012 0.000 2.382 236 S HA -0.156 4.320 4.470 0.009 0.000 0.228 236 S C 1.816 176.434 174.600 0.030 0.000 1.027 236 S CA 1.089 59.301 58.200 0.020 0.000 0.991 236 S CB -0.128 63.083 63.200 0.017 0.000 0.823 236 S HN 0.212 nan 8.310 nan 0.000 0.469 237 K N 0.996 121.413 120.400 0.027 0.000 2.057 237 K HA 0.021 4.346 4.320 0.009 0.000 0.207 237 K C 2.668 179.314 176.600 0.076 0.000 1.049 237 K CA 1.406 57.715 56.287 0.036 0.000 0.931 237 K CB -0.201 32.302 32.500 0.006 0.000 0.714 237 K HN 0.355 nan 8.250 nan 0.000 0.440 238 R N 0.584 121.130 120.500 0.077 0.000 2.081 238 R HA -0.063 4.283 4.340 0.009 0.000 0.235 238 R C 2.409 178.827 176.300 0.197 0.000 1.131 238 R CA 1.310 57.513 56.100 0.172 0.000 0.960 238 R CB -0.162 30.208 30.300 0.117 0.000 0.856 238 R HN 0.153 nan 8.270 nan 0.000 0.436 239 R N 0.419 120.965 120.500 0.077 0.000 2.080 239 R HA -0.216 4.130 4.340 0.009 0.000 0.236 239 R C 2.443 178.769 176.300 0.043 0.000 1.137 239 R CA 1.782 57.902 56.100 0.035 0.000 0.943 239 R CB -0.359 29.935 30.300 -0.011 0.000 0.846 239 R HN 0.348 nan 8.270 nan 0.000 0.431 240 Q N 0.019 119.849 119.800 0.049 0.000 2.050 240 Q HA -0.207 4.139 4.340 0.009 0.000 0.202 240 Q C 1.964 177.981 176.000 0.030 0.000 0.980 240 Q CA 1.640 57.463 55.803 0.034 0.000 0.840 240 Q CB -0.140 28.625 28.738 0.046 0.000 0.898 240 Q HN 0.271 nan 8.270 nan 0.000 0.424 241 F N 0.664 120.568 119.950 -0.077 0.000 2.102 241 F HA -0.251 4.281 4.527 0.009 0.000 0.298 241 F C 2.157 177.832 175.800 -0.207 0.000 1.105 241 F CA 1.832 59.733 58.000 -0.165 0.000 1.239 241 F CB -0.301 38.547 39.000 -0.254 0.000 0.991 241 F HN 0.224 nan 8.300 nan 0.000 0.474 242 H N -0.661 118.366 119.070 -0.072 0.000 2.457 242 H HA -0.116 4.445 4.556 0.009 0.000 0.294 242 H C 2.097 177.332 175.328 -0.156 0.000 1.064 242 H CA 1.507 57.480 56.048 -0.126 0.000 1.330 242 H CB -0.339 29.468 29.762 0.074 0.000 1.395 242 H HN 0.366 nan 8.280 nan 0.000 0.541 243 Q N 0.972 120.745 119.800 -0.046 0.000 2.046 243 Q HA -0.116 4.229 4.340 0.009 0.000 0.200 243 Q C 2.083 178.009 176.000 -0.122 0.000 0.975 243 Q CA 1.330 57.089 55.803 -0.072 0.000 0.836 243 Q CB 0.180 28.879 28.738 -0.066 0.000 0.896 243 Q HN 0.272 nan 8.270 nan 0.000 0.428 244 E N -0.209 119.880 120.200 -0.185 0.000 2.152 244 E HA -0.109 4.246 4.350 0.009 0.000 0.192 244 E C 1.853 178.305 176.600 -0.248 0.000 0.983 244 E CA 0.607 56.897 56.400 -0.184 0.000 0.818 244 E CB -0.141 29.460 29.700 -0.164 0.000 0.758 244 E HN 0.375 nan 8.360 nan 0.000 0.467 245 I N 1.377 121.683 120.570 -0.440 0.000 2.830 245 I HA -0.130 4.045 4.170 0.009 0.000 0.263 245 I C 1.159 177.165 176.117 -0.185 0.000 1.230 245 I CA 0.520 61.581 61.300 -0.397 0.000 1.480 245 I CB 0.011 37.602 38.000 -0.682 0.000 1.095 245 I HN -0.026 nan 8.210 nan 0.000 0.455 246 Q N 0.663 120.383 119.800 -0.134 0.000 2.330 246 Q HA 0.022 4.368 4.340 0.009 0.000 0.279 246 Q C 0.152 176.130 176.000 -0.037 0.000 1.024 246 Q CA 0.622 56.392 55.803 -0.054 0.000 0.900 246 Q CB 0.489 29.211 28.738 -0.026 0.000 1.221 246 Q HN 0.418 nan 8.270 nan 0.000 0.396 247 S N 4.207 119.898 115.700 -0.015 0.000 2.422 247 S HA 0.420 4.895 4.470 0.009 0.000 0.226 247 S C -0.525 174.081 174.600 0.010 0.000 1.242 247 S CA -0.794 57.402 58.200 -0.006 0.000 1.231 247 S CB 0.469 63.663 63.200 -0.010 0.000 1.067 247 S HN 0.532 nan 8.310 nan 0.000 0.462 248 R N 1.666 122.180 120.500 0.023 0.000 2.670 248 R HA 0.465 4.811 4.340 0.009 0.000 0.289 248 R C -0.640 175.687 176.300 0.046 0.000 0.965 248 R CA -0.707 55.414 56.100 0.036 0.000 0.899 248 R CB 1.280 31.611 30.300 0.053 0.000 1.173 248 R HN 0.624 nan 8.270 nan 0.000 0.456 249 N N 1.240 119.956 118.700 0.028 0.000 2.408 249 N HA 0.056 4.801 4.740 0.009 0.000 0.260 249 N C 0.881 176.392 175.510 0.002 0.000 1.242 249 N CA -0.551 52.506 53.050 0.012 0.000 0.959 249 N CB 0.703 39.181 38.487 -0.015 0.000 1.201 249 N HN 0.612 nan 8.380 nan 0.000 0.511 250 M N -0.296 119.261 119.600 -0.072 0.000 2.086 250 M HA -0.145 4.340 4.480 0.009 0.000 0.261 250 M C 2.171 178.364 176.300 -0.178 0.000 1.067 250 M CA 1.569 56.744 55.300 -0.209 0.000 1.116 250 M CB -0.092 32.220 32.600 -0.479 0.000 1.348 250 M HN 0.738 nan 8.290 nan 0.000 0.407 251 R N 0.148 120.574 120.500 -0.123 0.000 2.081 251 R HA -0.222 4.123 4.340 0.009 0.000 0.235 251 R C 2.116 178.396 176.300 -0.032 0.000 1.131 251 R CA 2.168 58.220 56.100 -0.079 0.000 0.960 251 R CB -0.417 29.849 30.300 -0.057 0.000 0.856 251 R HN 0.580 nan 8.270 nan 0.000 0.436 252 E N -0.034 120.157 120.200 -0.013 0.000 2.077 252 E HA -0.220 4.136 4.350 0.009 0.000 0.193 252 E C 1.482 178.114 176.600 0.053 0.000 0.989 252 E CA 1.312 57.723 56.400 0.019 0.000 0.800 252 E CB 0.001 29.714 29.700 0.021 0.000 0.746 252 E HN 0.348 nan 8.360 nan 0.000 0.452 253 N N 0.059 118.792 118.700 0.056 0.000 2.142 253 N HA -0.123 4.622 4.740 0.009 0.000 0.186 253 N C 1.857 177.497 175.510 0.218 0.000 1.023 253 N CA 1.058 54.198 53.050 0.149 0.000 0.852 253 N CB -0.143 38.428 38.487 0.139 0.000 0.998 253 N HN 0.065 nan 8.380 nan 0.000 0.424 254 V N 1.524 121.468 119.914 0.049 0.000 2.307 254 V HA -0.157 3.969 4.120 0.009 0.000 0.245 254 V C 2.152 178.340 176.094 0.156 0.000 1.045 254 V CA 1.377 63.765 62.300 0.147 0.000 1.024 254 V CB -0.326 31.497 31.823 0.000 0.000 0.651 254 V HN 0.275 nan 8.190 nan 0.000 0.449 255 K N 0.430 120.881 120.400 0.085 0.000 2.152 255 K HA -0.198 4.128 4.320 0.009 0.000 0.206 255 K C 2.114 178.765 176.600 0.086 0.000 1.048 255 K CA 1.652 57.982 56.287 0.072 0.000 0.933 255 K CB -0.230 32.295 32.500 0.042 0.000 0.721 255 K HN 0.552 nan 8.250 nan 0.000 0.447 256 R N 0.221 120.784 120.500 0.105 0.000 2.310 256 R HA 0.125 4.470 4.340 0.009 0.000 0.202 256 R C 0.013 176.380 176.300 0.112 0.000 0.933 256 R CA 0.103 56.260 56.100 0.094 0.000 1.054 256 R CB 0.260 30.611 30.300 0.085 0.000 0.985 256 R HN -0.152 nan 8.270 nan 0.000 0.489 257 S N 0.430 116.223 115.700 0.155 0.000 2.632 257 S HA 0.205 4.680 4.470 0.009 0.000 0.271 257 S C 0.492 175.162 174.600 0.117 0.000 1.260 257 S CA -0.778 57.509 58.200 0.144 0.000 1.010 257 S CB 1.943 65.269 63.200 0.211 0.000 0.965 257 S HN 0.182 nan 8.310 nan 0.000 0.534 258 S N 0.157 115.920 115.700 0.104 0.000 2.439 258 S HA 0.214 4.690 4.470 0.009 0.000 0.224 258 S C 0.354 175.034 174.600 0.132 0.000 1.029 258 S CA 0.005 58.272 58.200 0.111 0.000 0.946 258 S CB 0.244 63.519 63.200 0.124 0.000 0.797 258 S HN 0.543 nan 8.310 nan 0.000 0.504 259 V N 0.912 120.898 119.914 0.119 0.000 3.167 259 V HA 0.509 4.635 4.120 0.009 0.000 0.293 259 V C -2.041 174.094 176.094 0.068 0.000 1.379 259 V CA -0.700 61.673 62.300 0.122 0.000 1.019 259 V CB 2.236 34.147 31.823 0.146 0.000 1.115 259 V HN -0.044 nan 8.190 nan 0.000 0.442 260 V N 5.132 125.089 119.914 0.071 0.000 2.495 260 V HA 0.623 4.748 4.120 0.009 0.000 0.298 260 V C -0.210 175.882 176.094 -0.003 0.000 1.031 260 V CA -0.419 61.909 62.300 0.047 0.000 0.871 260 V CB 1.798 33.734 31.823 0.188 0.000 0.988 260 V HN 0.986 nan 8.190 nan 0.000 0.432 261 V N 2.114 122.000 119.914 -0.046 0.000 2.435 261 V HA 1.024 5.149 4.120 0.009 0.000 0.290 261 V C 0.019 176.096 176.094 -0.029 0.000 1.030 261 V CA -0.486 61.780 62.300 -0.056 0.000 0.881 261 V CB 1.192 32.971 31.823 -0.073 0.000 0.983 261 V HN 1.122 nan 8.190 nan 0.000 0.445 262 A N 3.785 126.588 122.820 -0.028 0.000 2.475 262 A HA 0.968 5.294 4.320 0.009 0.000 0.301 262 A C -0.131 177.442 177.584 -0.018 0.000 1.059 262 A CA -0.378 51.658 52.037 -0.002 0.000 0.710 262 A CB 1.868 20.881 19.000 0.022 0.000 1.288 262 A HN 2.199 nan 8.150 nan 0.000 0.408 263 A N 3.102 125.916 122.820 -0.010 0.000 2.280 263 A HA 0.716 5.041 4.320 0.009 0.000 0.320 263 A C -2.714 174.903 177.584 0.056 0.000 1.366 263 A CA -1.666 50.370 52.037 -0.002 0.000 0.938 263 A CB -0.222 18.754 19.000 -0.040 0.000 1.157 263 A HN 0.485 nan 8.150 nan 0.000 0.536 264 P HA 0.035 nan 4.420 nan 0.000 0.262 264 P C 0.925 178.284 177.300 0.098 0.000 1.182 264 P CA 1.910 65.044 63.100 0.056 0.000 0.761 264 P CB 0.351 32.074 31.700 0.039 0.000 0.795 265 T N -0.943 113.609 114.554 -0.004 0.000 6.885 265 T HA -0.308 4.047 4.350 0.009 0.000 0.286 265 T C 0.689 175.179 174.700 -0.349 0.000 2.119 265 T CA 2.055 64.064 62.100 -0.151 0.000 3.358 265 T CB -2.791 65.962 68.868 -0.193 0.000 1.764 265 T HN 0.617 nan 8.240 nan 0.000 1.202 266 H N -0.045 118.991 119.070 -0.056 0.000 2.067 266 H HA 0.691 5.253 4.556 0.010 0.000 0.220 266 H C 0.654 175.897 175.328 -0.140 0.000 0.883 266 H CA 0.517 56.505 56.048 -0.100 0.000 1.042 266 H CB 0.765 30.457 29.762 -0.117 0.000 1.305 266 H HN 0.538 nan 8.280 nan 0.000 0.430 267 I N 0.533 121.108 120.570 0.009 0.000 2.619 267 I HA 0.627 4.802 4.170 0.009 0.000 0.292 267 I C -1.208 174.938 176.117 0.047 0.000 1.100 267 I CA -1.157 60.113 61.300 -0.050 0.000 1.043 267 I CB 2.553 40.456 38.000 -0.161 0.000 1.239 267 I HN 0.139 nan 8.210 nan 0.000 0.420 268 A N 7.036 129.944 122.820 0.146 0.000 2.374 268 A HA 0.865 5.190 4.320 0.009 0.000 0.305 268 A C -1.100 176.623 177.584 0.233 0.000 1.053 268 A CA -0.440 51.734 52.037 0.228 0.000 0.726 268 A CB 1.259 20.485 19.000 0.378 0.000 1.229 268 A HN 0.508 nan 8.150 nan 0.000 0.431 269 I N 2.363 122.926 120.570 -0.012 0.000 2.436 269 I HA 0.457 4.632 4.170 0.009 0.000 0.289 269 I C 0.734 176.440 176.117 -0.685 0.000 1.010 269 I CA -0.315 60.800 61.300 -0.309 0.000 1.098 269 I CB 1.184 39.077 38.000 -0.178 0.000 1.266 269 I HN 0.746 nan 8.210 nan 0.000 0.434 270 G N 6.680 114.557 108.800 -1.538 0.000 2.377 270 G HA2 0.703 4.669 3.960 0.009 0.000 0.299 270 G HA3 0.703 4.669 3.960 0.009 0.000 0.299 270 G C -0.597 174.025 174.900 -0.463 0.000 1.150 270 G CA -0.355 44.031 45.100 -1.190 0.000 0.847 270 G HN 0.507 nan 8.290 nan 0.000 0.501 271 I N 1.586 122.037 120.570 -0.198 0.000 2.466 271 I HA 0.264 4.440 4.170 0.009 0.000 0.289 271 I C -0.983 175.151 176.117 0.027 0.000 1.026 271 I CA -0.841 60.422 61.300 -0.060 0.000 1.078 271 I CB 2.228 40.214 38.000 -0.023 0.000 1.249 271 I HN 0.263 nan 8.210 nan 0.000 0.429 272 L N 8.161 129.423 121.223 0.065 0.000 2.287 272 L HA 0.539 4.884 4.340 0.009 0.000 0.287 272 L C -1.695 175.286 176.870 0.185 0.000 1.022 272 L CA -0.351 54.550 54.840 0.103 0.000 0.814 272 L CB 0.972 43.077 42.059 0.077 0.000 1.217 272 L HN 0.495 nan 8.230 nan 0.000 0.420 273 Y N 4.507 124.832 120.300 0.041 0.000 2.362 273 Y HA 0.648 5.206 4.550 0.013 0.000 0.326 273 Y C -1.101 174.819 175.900 0.032 0.000 1.083 273 Y CA -0.443 57.679 58.100 0.037 0.000 1.073 273 Y CB 1.008 39.487 38.460 0.031 0.000 1.211 273 Y HN 0.637 nan 8.280 nan 0.000 0.433 274 K N 2.973 122.954 120.400 -0.699 0.000 2.579 274 K HA 0.815 5.140 4.320 0.009 0.000 0.250 274 K C -0.498 175.655 176.600 -0.745 0.000 0.952 274 K CA -0.398 55.551 56.287 -0.563 0.000 0.857 274 K CB 0.879 33.235 32.500 -0.240 0.000 1.123 274 K HN 1.063 nan 8.250 nan 0.000 0.433 275 R N 0.859 120.932 120.500 -0.711 0.000 2.609 275 R HA 0.646 4.991 4.340 0.009 0.000 0.271 275 R C 0.741 176.935 176.300 -0.178 0.000 1.403 275 R CA 0.128 56.020 56.100 -0.346 0.000 1.138 275 R CB -0.712 29.531 30.300 -0.094 0.000 1.142 275 R HN 2.267 nan 8.270 nan 0.000 0.559 276 G N -1.147 107.565 108.800 -0.145 0.000 2.238 276 G HA2 0.592 4.557 3.960 0.009 0.000 0.276 276 G HA3 0.592 4.557 3.960 0.009 0.000 0.276 276 G C 0.154 175.011 174.900 -0.072 0.000 1.744 276 G CA 0.678 45.684 45.100 -0.156 0.000 0.912 276 G HN 1.682 nan 8.290 nan 0.000 0.744 277 E N -0.870 119.299 120.200 -0.050 0.000 3.805 277 E HA -0.018 4.338 4.350 0.009 0.000 0.198 277 E C 1.462 178.048 176.600 -0.023 0.000 1.127 277 E CA 1.895 58.264 56.400 -0.053 0.000 2.277 277 E CB -2.205 27.437 29.700 -0.096 0.000 1.763 277 E HN 2.626 nan 8.360 nan 0.000 0.404 278 T N -0.280 114.241 114.554 -0.056 0.000 2.772 278 T HA 0.650 5.006 4.350 0.009 0.000 0.288 278 T C -2.015 172.727 174.700 0.070 0.000 0.994 278 T CA -0.869 61.263 62.100 0.054 0.000 0.951 278 T CB 1.986 70.913 68.868 0.098 0.000 0.933 278 T HN 0.357 nan 8.240 nan 0.000 0.447 279 P HA 0.169 nan 4.420 nan 0.000 0.221 279 P C -0.119 177.117 177.300 -0.106 0.000 1.150 279 P CA 0.547 63.614 63.100 -0.055 0.000 0.800 279 P CB 0.233 31.850 31.700 -0.139 0.000 0.787 280 L N -2.391 118.695 121.223 -0.227 0.000 2.359 280 L HA 0.486 4.831 4.340 0.009 0.000 0.256 280 L C -2.698 174.261 176.870 0.148 0.000 1.026 280 L CA -3.012 51.728 54.840 -0.166 0.000 0.828 280 L CB 2.359 44.121 42.059 -0.496 0.000 1.406 280 L HN -0.429 nan 8.230 nan 0.000 0.413 281 P HA 0.175 nan 4.420 nan 0.000 0.266 281 P C -1.220 176.223 177.300 0.238 0.000 1.195 281 P CA 0.047 63.270 63.100 0.205 0.000 0.768 281 P CB 0.481 32.202 31.700 0.035 0.000 0.838 282 L N 2.638 123.986 121.223 0.208 0.000 2.346 282 L HA 0.378 4.723 4.340 0.009 0.000 0.274 282 L C -0.399 176.502 176.870 0.053 0.000 1.007 282 L CA -0.837 54.092 54.840 0.148 0.000 0.818 282 L CB 1.970 44.090 42.059 0.102 0.000 1.284 282 L HN 0.061 nan 8.230 nan 0.000 0.424 283 V N 1.343 121.265 119.914 0.014 0.000 2.455 283 V HA 0.142 4.268 4.120 0.009 0.000 0.273 283 V C 1.086 177.144 176.094 -0.060 0.000 1.045 283 V CA 0.341 62.606 62.300 -0.058 0.000 0.976 283 V CB 0.969 32.752 31.823 -0.067 0.000 0.993 283 V HN 1.034 nan 8.190 nan 0.000 0.475 284 T N 1.538 116.029 114.554 -0.105 0.000 3.040 284 T HA 0.271 4.626 4.350 0.009 0.000 0.252 284 T C 0.135 174.888 174.700 0.087 0.000 1.064 284 T CA 0.283 62.384 62.100 0.002 0.000 1.110 284 T CB 0.027 68.944 68.868 0.081 0.000 0.921 284 T HN 0.626 nan 8.240 nan 0.000 0.480 285 F N -0.735 119.174 119.950 -0.068 0.000 2.741 285 F HA 0.755 5.288 4.527 0.011 0.000 0.311 285 F C -2.150 173.511 175.800 -0.231 0.000 1.149 285 F CA -1.569 56.313 58.000 -0.197 0.000 0.930 285 F CB 1.506 40.380 39.000 -0.210 0.000 1.312 285 F HN -0.321 nan 8.300 nan 0.000 0.450 286 K N 2.081 122.439 120.400 -0.069 0.000 2.507 286 K HA 0.539 4.865 4.320 0.009 0.000 0.251 286 K C -2.150 174.320 176.600 -0.217 0.000 0.943 286 K CA -0.732 55.539 56.287 -0.026 0.000 0.794 286 K CB 2.643 35.117 32.500 -0.045 0.000 1.188 286 K HN 0.742 nan 8.250 nan 0.000 0.428 287 Y N -0.246 120.246 120.300 0.319 0.000 2.576 287 Y HA 0.492 5.047 4.550 0.008 0.000 0.346 287 Y C 0.256 176.224 175.900 0.114 0.000 1.018 287 Y CA -0.933 57.268 58.100 0.168 0.000 1.050 287 Y CB 2.792 41.295 38.460 0.073 0.000 1.280 287 Y HN 0.471 nan 8.280 nan 0.000 0.474 288 T N 0.680 115.368 114.554 0.223 0.000 2.903 288 T HA 0.432 4.787 4.350 0.009 0.000 0.299 288 T C -0.762 173.952 174.700 0.023 0.000 1.093 288 T CA -0.227 61.913 62.100 0.067 0.000 1.002 288 T CB 0.838 69.739 68.868 0.056 0.000 1.127 288 T HN 0.821 nan 8.240 nan 0.000 0.488 289 D N 1.112 121.483 120.400 -0.048 0.000 3.528 289 D HA -0.265 4.381 4.640 0.009 0.000 0.163 289 D C 1.499 177.752 176.300 -0.078 0.000 1.069 289 D CA 1.757 55.698 54.000 -0.099 0.000 1.082 289 D CB -1.329 39.429 40.800 -0.069 0.000 0.538 289 D HN 0.834 nan 8.370 nan 0.000 0.579 290 A N 0.261 123.041 122.820 -0.066 0.000 2.070 290 A HA -0.207 4.118 4.320 0.009 0.000 0.220 290 A C 2.121 179.669 177.584 -0.060 0.000 1.159 290 A CA 2.405 54.405 52.037 -0.062 0.000 0.656 290 A CB -0.499 18.468 19.000 -0.054 0.000 0.800 290 A HN 0.490 nan 8.150 nan 0.000 0.453 291 Q N -0.447 119.325 119.800 -0.047 0.000 2.234 291 Q HA -0.120 4.226 4.340 0.009 0.000 0.206 291 Q C 1.947 177.899 176.000 -0.079 0.000 0.980 291 Q CA 1.442 57.194 55.803 -0.085 0.000 0.869 291 Q CB -0.414 28.294 28.738 -0.051 0.000 0.912 291 Q HN 0.544 nan 8.270 nan 0.000 0.436 292 V N 1.138 121.040 119.914 -0.019 0.000 2.407 292 V HA -0.307 3.818 4.120 0.009 0.000 0.248 292 V C 2.368 178.449 176.094 -0.022 0.000 1.055 292 V CA 2.096 64.401 62.300 0.008 0.000 1.049 292 V CB -0.722 31.111 31.823 0.018 0.000 0.662 292 V HN 0.448 nan 8.190 nan 0.000 0.455 293 Q N 0.104 119.879 119.800 -0.042 0.000 2.096 293 Q HA -0.237 4.108 4.340 0.009 0.000 0.204 293 Q C 2.200 178.166 176.000 -0.057 0.000 0.982 293 Q CA 2.480 58.257 55.803 -0.043 0.000 0.850 293 Q CB -0.233 28.477 28.738 -0.047 0.000 0.901 293 Q HN 0.677 nan 8.270 nan 0.000 0.422 294 T N 0.541 115.042 114.554 -0.088 0.000 2.777 294 T HA -0.093 4.262 4.350 0.009 0.000 0.266 294 T C 1.967 176.587 174.700 -0.134 0.000 1.040 294 T CA 1.299 63.328 62.100 -0.119 0.000 1.141 294 T CB -0.299 68.470 68.868 -0.166 0.000 0.868 294 T HN 0.112 nan 8.240 nan 0.000 0.444 295 V N 1.851 121.675 119.914 -0.149 0.000 2.287 295 V HA -0.239 3.886 4.120 0.009 0.000 0.248 295 V C 3.235 179.312 176.094 -0.028 0.000 1.053 295 V CA 2.411 64.642 62.300 -0.115 0.000 1.027 295 V CB -1.220 30.579 31.823 -0.041 0.000 0.646 295 V HN 0.587 nan 8.190 nan 0.000 0.447 296 R N 0.421 120.917 120.500 -0.008 0.000 2.083 296 R HA -0.241 4.104 4.340 0.009 0.000 0.237 296 R C 2.307 178.606 176.300 -0.002 0.000 1.137 296 R CA 2.397 58.503 56.100 0.010 0.000 0.951 296 R CB -1.055 29.247 30.300 0.004 0.000 0.851 296 R HN 0.669 nan 8.270 nan 0.000 0.434 297 K N -0.055 120.332 120.400 -0.023 0.000 2.009 297 K HA -0.083 4.242 4.320 0.009 0.000 0.210 297 K C 2.214 178.801 176.600 -0.022 0.000 1.049 297 K CA 2.003 58.275 56.287 -0.024 0.000 0.929 297 K CB -0.350 32.128 32.500 -0.038 0.000 0.714 297 K HN 0.466 nan 8.250 nan 0.000 0.440 298 I N 0.844 121.390 120.570 -0.040 0.000 2.252 298 I HA -0.235 3.941 4.170 0.009 0.000 0.245 298 I C 2.509 178.623 176.117 -0.005 0.000 1.102 298 I CA 1.078 62.356 61.300 -0.037 0.000 1.385 298 I CB -0.383 37.572 38.000 -0.076 0.000 1.064 298 I HN 0.292 nan 8.210 nan 0.000 0.414 299 A N 0.371 123.198 122.820 0.013 0.000 1.908 299 A HA -0.287 4.039 4.320 0.009 0.000 0.218 299 A C 2.270 179.880 177.584 0.044 0.000 1.181 299 A CA 2.118 54.184 52.037 0.049 0.000 0.627 299 A CB -0.652 18.395 19.000 0.078 0.000 0.818 299 A HN 0.462 nan 8.150 nan 0.000 0.445 300 E N -0.322 119.897 120.200 0.031 0.000 2.077 300 E HA -0.202 4.154 4.350 0.009 0.000 0.193 300 E C 1.962 178.576 176.600 0.023 0.000 0.989 300 E CA 1.414 57.832 56.400 0.030 0.000 0.800 300 E CB -0.116 29.596 29.700 0.020 0.000 0.746 300 E HN 0.747 nan 8.360 nan 0.000 0.452 301 E N -0.039 120.168 120.200 0.012 0.000 2.110 301 E HA -0.171 4.185 4.350 0.009 0.000 0.193 301 E C 1.538 178.146 176.600 0.014 0.000 0.988 301 E CA 0.953 57.357 56.400 0.008 0.000 0.804 301 E CB 0.097 29.796 29.700 -0.003 0.000 0.745 301 E HN 0.208 nan 8.360 nan 0.000 0.458 302 E N -0.667 119.545 120.200 0.020 0.000 2.474 302 E HA 0.069 4.425 4.350 0.009 0.000 0.195 302 E C 0.810 177.432 176.600 0.037 0.000 1.039 302 E CA 0.463 56.879 56.400 0.026 0.000 0.881 302 E CB 1.041 30.758 29.700 0.028 0.000 0.970 302 E HN 0.332 nan 8.360 nan 0.000 0.486 303 G N 1.485 110.310 108.800 0.041 0.000 2.198 303 G HA2 -0.265 3.700 3.960 0.009 0.000 0.257 303 G HA3 -0.265 3.700 3.960 0.009 0.000 0.257 303 G C 0.201 175.142 174.900 0.069 0.000 1.042 303 G CA 0.406 45.535 45.100 0.050 0.000 0.791 303 G HN 0.149 nan 8.290 nan 0.000 0.502 304 V N 2.280 122.243 119.914 0.082 0.000 2.370 304 V HA 0.486 4.612 4.120 0.009 0.000 0.279 304 V C -1.186 174.983 176.094 0.125 0.000 1.029 304 V CA -1.562 60.803 62.300 0.108 0.000 0.870 304 V CB 1.691 33.587 31.823 0.122 0.000 0.984 304 V HN 0.273 nan 8.190 nan 0.000 0.451 305 P HA 0.355 nan 4.420 nan 0.000 0.275 305 P C -0.812 176.568 177.300 0.134 0.000 1.228 305 P CA -0.047 63.168 63.100 0.192 0.000 0.786 305 P CB 1.220 33.135 31.700 0.358 0.000 0.927 306 I N 2.812 123.429 120.570 0.079 0.000 2.465 306 I HA 0.376 4.552 4.170 0.009 0.000 0.291 306 I C 0.042 176.115 176.117 -0.074 0.000 1.014 306 I CA -0.921 60.392 61.300 0.022 0.000 1.093 306 I CB 1.725 39.751 38.000 0.042 0.000 1.267 306 I HN 0.111 nan 8.210 nan 0.000 0.431 307 L N 5.294 126.433 121.223 -0.139 0.000 2.346 307 L HA 0.457 4.802 4.340 0.009 0.000 0.274 307 L C -0.163 176.616 176.870 -0.153 0.000 1.007 307 L CA -0.705 53.988 54.840 -0.246 0.000 0.818 307 L CB 1.994 43.808 42.059 -0.407 0.000 1.284 307 L HN 0.576 nan 8.230 nan 0.000 0.424 308 Q N 3.424 123.138 119.800 -0.143 0.000 2.307 308 Q HA 0.228 4.573 4.340 0.009 0.000 0.259 308 Q C -0.965 174.968 176.000 -0.111 0.000 0.998 308 Q CA -0.273 55.472 55.803 -0.097 0.000 0.923 308 Q CB 0.511 29.205 28.738 -0.074 0.000 1.196 308 Q HN 0.391 nan 8.270 nan 0.000 0.416 309 R N 5.386 125.833 120.500 -0.088 0.000 2.818 309 R HA 0.214 4.559 4.340 0.009 0.000 0.258 309 R C 0.234 176.499 176.300 -0.059 0.000 1.797 309 R CA -0.108 55.943 56.100 -0.081 0.000 1.532 309 R CB 0.157 30.401 30.300 -0.093 0.000 1.413 309 R HN 0.824 nan 8.270 nan 0.000 0.622 310 I N 1.868 122.407 120.570 -0.052 0.000 2.142 310 I HA -0.144 4.031 4.170 0.009 0.000 0.240 310 I C -0.609 175.485 176.117 -0.039 0.000 1.078 310 I CA 1.247 62.518 61.300 -0.049 0.000 1.343 310 I CB -0.675 37.296 38.000 -0.049 0.000 1.046 310 I HN 0.169 nan 8.210 nan 0.000 0.405 311 P HA -0.182 nan 4.420 nan 0.000 0.215 311 P C 1.836 179.136 177.300 -0.000 0.000 1.153 311 P CA 1.244 64.343 63.100 -0.002 0.000 0.853 311 P CB -0.042 31.659 31.700 0.001 0.000 0.788 312 L N -0.079 121.133 121.223 -0.018 0.000 2.017 312 L HA -0.057 4.288 4.340 0.009 0.000 0.208 312 L C 2.320 179.173 176.870 -0.028 0.000 1.073 312 L CA 2.086 56.914 54.840 -0.019 0.000 0.745 312 L CB -1.637 40.401 42.059 -0.034 0.000 0.894 312 L HN -0.104 nan 8.230 nan 0.000 0.432 313 A N -0.318 122.475 122.820 -0.045 0.000 1.883 313 A HA -0.246 4.080 4.320 0.009 0.000 0.217 313 A C 2.421 179.958 177.584 -0.078 0.000 1.186 313 A CA 1.977 53.980 52.037 -0.058 0.000 0.624 313 A CB -0.579 18.383 19.000 -0.063 0.000 0.822 313 A HN 0.517 nan 8.150 nan 0.000 0.444 314 R N -0.627 119.818 120.500 -0.092 0.000 2.073 314 R HA -0.089 4.256 4.340 0.009 0.000 0.234 314 R C 2.505 178.755 176.300 -0.082 0.000 1.134 314 R CA 1.283 57.289 56.100 -0.157 0.000 0.952 314 R CB -0.493 29.789 30.300 -0.029 0.000 0.850 314 R HN 0.521 nan 8.270 nan 0.000 0.433 315 A N 1.152 124.002 122.820 0.050 0.000 1.902 315 A HA -0.115 4.210 4.320 0.009 0.000 0.217 315 A C 2.180 179.812 177.584 0.079 0.000 1.181 315 A CA 1.140 53.253 52.037 0.128 0.000 0.623 315 A CB -0.502 18.552 19.000 0.091 0.000 0.818 315 A HN 0.172 nan 8.150 nan 0.000 0.443 316 L N -2.303 118.928 121.223 0.014 0.000 2.093 316 L HA -0.181 4.164 4.340 0.009 0.000 0.208 316 L C 2.560 179.406 176.870 -0.041 0.000 1.085 316 L CA 1.637 56.470 54.840 -0.011 0.000 0.755 316 L CB -0.662 41.375 42.059 -0.037 0.000 0.904 316 L HN 0.561 nan 8.230 nan 0.000 0.435 317 Y N -0.172 119.996 120.300 -0.220 0.000 2.128 317 Y HA -0.301 4.253 4.550 0.008 0.000 0.284 317 Y C 2.195 177.957 175.900 -0.231 0.000 1.154 317 Y CA 1.692 59.595 58.100 -0.328 0.000 1.149 317 Y CB -0.421 37.680 38.460 -0.598 0.000 0.976 317 Y HN 0.073 nan 8.280 nan 0.000 0.505 318 W N 0.035 121.387 121.300 0.086 0.000 2.409 318 W HA -0.131 4.533 4.660 0.007 0.000 0.299 318 W C 1.732 178.218 176.519 -0.054 0.000 1.203 318 W CA 0.836 58.190 57.345 0.016 0.000 1.298 318 W CB -0.002 29.498 29.460 0.067 0.000 1.127 318 W HN 0.046 nan 8.180 nan 0.000 0.528 319 D N -1.119 119.382 120.400 0.167 0.000 2.454 319 D HA 0.162 4.807 4.640 0.009 0.000 0.219 319 D C 0.736 177.046 176.300 0.016 0.000 1.081 319 D CA 0.254 54.308 54.000 0.090 0.000 0.867 319 D CB -0.453 40.402 40.800 0.092 0.000 1.054 319 D HN -0.115 nan 8.370 nan 0.000 0.500 320 A N 0.818 123.630 122.820 -0.014 0.000 2.407 320 A HA 0.425 4.751 4.320 0.009 0.000 0.248 320 A C -0.301 177.241 177.584 -0.069 0.000 1.082 320 A CA -0.161 51.854 52.037 -0.036 0.000 0.785 320 A CB 0.255 19.231 19.000 -0.039 0.000 1.020 320 A HN 0.046 nan 8.150 nan 0.000 0.489 321 L N 2.149 123.322 121.223 -0.084 0.000 2.289 321 L HA 0.336 4.681 4.340 0.009 0.000 0.285 321 L C 0.290 177.144 176.870 -0.026 0.000 1.049 321 L CA -0.033 54.731 54.840 -0.127 0.000 0.804 321 L CB 1.379 43.184 42.059 -0.422 0.000 1.195 321 L HN 0.455 nan 8.230 nan 0.000 0.428 322 V N 3.422 123.340 119.914 0.007 0.000 2.763 322 V HA 0.011 4.137 4.120 0.009 0.000 0.306 322 V C 0.407 176.586 176.094 0.140 0.000 1.059 322 V CA 0.233 62.556 62.300 0.038 0.000 1.138 322 V CB 0.315 32.147 31.823 0.015 0.000 0.940 322 V HN 0.909 nan 8.190 nan 0.000 0.489 323 D N 1.462 121.892 120.400 0.050 0.000 3.012 323 D HA -0.170 4.475 4.640 0.009 0.000 0.222 323 D C 0.012 176.167 176.300 -0.243 0.000 1.167 323 D CA 1.230 55.200 54.000 -0.050 0.000 0.854 323 D CB -0.986 39.786 40.800 -0.047 0.000 1.107 323 D HN 0.866 nan 8.370 nan 0.000 0.421 324 H N -2.023 116.931 119.070 -0.193 0.000 2.855 324 H HA 0.478 5.039 4.556 0.008 0.000 0.363 324 H C -0.070 175.155 175.328 -0.171 0.000 1.185 324 H CA -0.658 55.224 56.048 -0.278 0.000 1.174 324 H CB 0.547 30.171 29.762 -0.229 0.000 1.857 324 H HN -0.198 nan 8.280 nan 0.000 0.565 325 Y N 0.908 121.263 120.300 0.091 0.000 2.457 325 Y HA 0.068 4.624 4.550 0.009 0.000 0.341 325 Y C 1.173 177.098 175.900 0.041 0.000 1.240 325 Y CA -0.662 57.468 58.100 0.051 0.000 1.437 325 Y CB -0.202 38.282 38.460 0.039 0.000 1.328 325 Y HN 0.411 nan 8.280 nan 0.000 0.588 326 I N 1.219 121.909 120.570 0.199 0.000 2.948 326 I HA 0.218 4.393 4.170 0.009 0.000 0.290 326 I C -2.384 173.780 176.117 0.079 0.000 1.226 326 I CA -1.959 59.396 61.300 0.092 0.000 1.413 326 I CB -0.115 37.912 38.000 0.045 0.000 1.352 326 I HN 0.319 nan 8.210 nan 0.000 0.597 327 P HA 0.077 nan 4.420 nan 0.000 0.269 327 P C 0.373 177.690 177.300 0.027 0.000 1.209 327 P CA -0.060 63.062 63.100 0.037 0.000 0.776 327 P CB 0.997 32.714 31.700 0.028 0.000 0.876 328 A N 2.745 125.580 122.820 0.024 0.000 1.917 328 A HA -0.261 4.065 4.320 0.009 0.000 0.219 328 A C 1.828 179.416 177.584 0.007 0.000 1.182 328 A CA 1.766 53.810 52.037 0.012 0.000 0.633 328 A CB -1.192 17.815 19.000 0.011 0.000 0.819 328 A HN 0.670 nan 8.150 nan 0.000 0.448 329 E N -1.059 119.148 120.200 0.013 0.000 2.265 329 E HA -0.182 4.173 4.350 0.009 0.000 0.196 329 E C 1.427 178.033 176.600 0.009 0.000 0.996 329 E CA 1.081 57.489 56.400 0.012 0.000 0.832 329 E CB -0.038 29.674 29.700 0.020 0.000 0.756 329 E HN 0.632 nan 8.360 nan 0.000 0.491 330 Q N -0.302 119.502 119.800 0.008 0.000 2.247 330 Q HA 0.183 4.529 4.340 0.009 0.000 0.204 330 Q C 1.435 177.426 176.000 -0.014 0.000 0.872 330 Q CA -0.060 55.743 55.803 0.000 0.000 0.951 330 Q CB 0.376 29.116 28.738 0.004 0.000 1.099 330 Q HN 0.274 nan 8.270 nan 0.000 0.501 331 I N 0.213 120.773 120.570 -0.017 0.000 2.179 331 I HA -0.311 3.865 4.170 0.009 0.000 0.242 331 I C 2.286 178.379 176.117 -0.040 0.000 1.088 331 I CA 1.450 62.728 61.300 -0.036 0.000 1.357 331 I CB -0.055 37.923 38.000 -0.037 0.000 1.051 331 I HN 0.376 nan 8.210 nan 0.000 0.409 332 E N 1.130 121.314 120.200 -0.027 0.000 2.051 332 E HA -0.253 4.103 4.350 0.009 0.000 0.192 332 E C 2.269 178.855 176.600 -0.023 0.000 0.991 332 E CA 1.426 57.812 56.400 -0.024 0.000 0.799 332 E CB -0.043 29.648 29.700 -0.015 0.000 0.748 332 E HN 0.480 nan 8.360 nan 0.000 0.449 333 A N 0.182 122.990 122.820 -0.019 0.000 1.930 333 A HA -0.138 4.188 4.320 0.009 0.000 0.217 333 A C 2.337 179.905 177.584 -0.026 0.000 1.175 333 A CA 1.927 53.952 52.037 -0.019 0.000 0.627 333 A CB -0.753 18.237 19.000 -0.016 0.000 0.815 333 A HN 0.329 nan 8.150 nan 0.000 0.443 334 T N 0.219 114.753 114.554 -0.034 0.000 2.812 334 T HA 0.060 4.416 4.350 0.009 0.000 0.264 334 T C 2.231 176.898 174.700 -0.055 0.000 1.042 334 T CA 1.291 63.366 62.100 -0.043 0.000 1.140 334 T CB -0.401 68.437 68.868 -0.050 0.000 0.870 334 T HN 0.574 nan 8.240 nan 0.000 0.445 335 A N 1.527 124.306 122.820 -0.070 0.000 1.940 335 A HA -0.178 4.148 4.320 0.009 0.000 0.219 335 A C 2.207 179.777 177.584 -0.022 0.000 1.176 335 A CA 1.968 53.958 52.037 -0.078 0.000 0.631 335 A CB -0.636 18.316 19.000 -0.079 0.000 0.814 335 A HN 0.621 nan 8.150 nan 0.000 0.446 336 E N -0.228 119.969 120.200 -0.005 0.000 2.058 336 E HA -0.155 4.200 4.350 0.009 0.000 0.194 336 E C 1.888 178.530 176.600 0.070 0.000 0.997 336 E CA 1.571 57.987 56.400 0.028 0.000 0.801 336 E CB -0.174 29.534 29.700 0.013 0.000 0.746 336 E HN 0.311 nan 8.360 nan 0.000 0.450 337 V N 1.242 121.182 119.914 0.043 0.000 2.332 337 V HA -0.278 3.848 4.120 0.009 0.000 0.248 337 V C 2.400 178.607 176.094 0.188 0.000 1.055 337 V CA 1.648 63.993 62.300 0.074 0.000 1.038 337 V CB -0.382 31.445 31.823 0.007 0.000 0.651 337 V HN 0.356 nan 8.190 nan 0.000 0.450 338 L N -1.078 120.209 121.223 0.108 0.000 2.240 338 L HA -0.050 4.296 4.340 0.009 0.000 0.211 338 L C 2.710 179.654 176.870 0.123 0.000 1.106 338 L CA 0.999 55.910 54.840 0.118 0.000 0.793 338 L CB -0.524 41.535 42.059 0.001 0.000 0.927 338 L HN 0.218 nan 8.230 nan 0.000 0.446 339 R N -0.669 119.891 120.500 0.101 0.000 2.081 339 R HA -0.229 4.116 4.340 0.009 0.000 0.235 339 R C 2.101 178.472 176.300 0.119 0.000 1.131 339 R CA 2.068 58.219 56.100 0.086 0.000 0.960 339 R CB -0.514 29.826 30.300 0.067 0.000 0.856 339 R HN 0.408 nan 8.270 nan 0.000 0.436 340 W N 1.451 122.754 121.300 0.005 0.000 2.335 340 W HA -0.248 4.411 4.660 -0.001 0.000 0.311 340 W C 1.908 178.438 176.519 0.019 0.000 1.213 340 W CA 1.289 58.640 57.345 0.010 0.000 1.274 340 W CB -0.430 29.035 29.460 0.008 0.000 1.148 340 W HN 0.037 nan 8.180 nan 0.000 0.498 341 L N 2.021 123.402 121.223 0.262 0.000 2.079 341 L HA -0.115 4.231 4.340 0.009 0.000 0.210 341 L C 2.592 179.387 176.870 -0.126 0.000 1.081 341 L CA 3.174 58.039 54.840 0.043 0.000 0.752 341 L CB -1.599 40.615 42.059 0.258 0.000 0.896 341 L HN 0.269 nan 8.230 nan 0.000 0.433 342 E N -0.136 120.038 120.200 -0.043 0.000 2.204 342 E HA -0.216 4.139 4.350 0.009 0.000 0.195 342 E C 2.214 178.743 176.600 -0.118 0.000 0.990 342 E CA 1.502 57.876 56.400 -0.045 0.000 0.821 342 E CB -0.790 nan 29.700 nan 0.000 0.750 342 E HN 0.670 nan 8.360 nan 0.000 0.477 343 R N -0.184 120.194 120.500 -0.203 0.000 2.323 343 R HA 0.061 4.407 4.340 0.009 0.000 0.198 343 R C 0.603 176.718 176.300 -0.307 0.000 0.988 343 R CA 0.291 56.252 56.100 -0.232 0.000 1.041 343 R CB 0.182 30.335 30.300 -0.246 0.000 0.926 343 R HN 0.371 nan 8.270 nan 0.000 0.476 344 Q N 0.000 119.569 119.800 -0.385 0.000 2.315 344 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 344 Q CA 0.000 55.590 55.803 -0.355 0.000 1.022 344 Q CB 0.000 28.425 28.738 -0.522 0.000 1.108 344 Q HN 0.000 nan 8.270 nan 0.000 0.481