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 1v5r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNLL DDAVKRISED PPCKCPTKFC VERLSQGRYR VGEKILFIRM DATA SEQUENCE LHNKHVMVRV GGGWETFAGY LLKHDPCRML QISRVDGKTS PSGPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 1 G C 0.000 174.885 174.900 -0.026 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 2 S N 0.679 116.368 115.700 -0.019 0.000 2.499 2 S HA 0.412 4.871 4.470 -0.019 0.000 0.279 2 S C 0.343 174.933 174.600 -0.017 0.000 1.219 2 S CA -0.236 57.954 58.200 -0.017 0.000 1.062 2 S CB 1.274 64.468 63.200 -0.011 0.000 0.978 2 S HN 0.026 8.327 8.310 -0.016 0.000 0.489 3 S N 4.330 120.019 115.700 -0.019 0.000 2.444 3 S HA 0.055 4.515 4.470 -0.017 0.000 0.223 3 S C -0.255 174.338 174.600 -0.012 0.000 1.054 3 S CA 0.678 58.868 58.200 -0.017 0.000 0.947 3 S CB 0.612 63.798 63.200 -0.023 0.000 0.850 3 S HN 0.620 8.918 8.310 -0.020 0.000 0.527 4 G N 2.600 111.394 108.800 -0.010 0.000 2.970 4 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.249 4 G HA3 -0.182 3.775 3.960 -0.006 0.000 0.249 4 G C -1.183 173.714 174.900 -0.005 0.000 1.113 4 G CA 0.011 45.107 45.100 -0.006 0.000 1.119 4 G HN 0.210 8.494 8.290 -0.011 0.000 0.552 5 S N -0.506 115.192 115.700 -0.003 0.000 2.549 5 S HA 0.160 4.629 4.470 -0.002 0.000 0.280 5 S C -0.001 174.600 174.600 0.002 0.000 1.109 5 S CA -1.269 56.930 58.200 -0.001 0.000 0.905 5 S CB 2.389 65.587 63.200 -0.003 0.000 1.081 5 S HN -0.397 7.911 8.310 -0.003 0.000 0.477 6 S N 1.689 117.390 115.700 0.002 0.000 2.611 6 S HA -0.101 4.372 4.470 0.004 0.000 0.252 6 S C 0.642 175.247 174.600 0.008 0.000 1.369 6 S CA 0.020 58.222 58.200 0.004 0.000 0.975 6 S CB 0.767 63.968 63.200 0.002 0.000 0.937 6 S HN 0.219 8.529 8.310 0.001 0.000 0.584 7 G N -0.965 107.840 108.800 0.009 0.000 2.327 7 G HA2 -0.167 3.803 3.960 0.017 0.000 0.278 7 G HA3 -0.167 3.800 3.960 0.011 0.000 0.278 7 G C -1.144 173.764 174.900 0.013 0.000 1.145 7 G CA 0.124 45.232 45.100 0.013 0.000 1.097 7 G HN 0.107 8.401 8.290 0.007 0.000 0.430 8 N N 5.658 124.370 118.700 0.020 0.000 2.513 8 N HA -0.087 4.661 4.740 0.013 0.000 0.268 8 N C 0.807 176.327 175.510 0.016 0.000 1.180 8 N CA 0.038 53.100 53.050 0.021 0.000 0.948 8 N CB 1.057 39.566 38.487 0.038 0.000 1.083 8 N HN -0.462 7.933 8.380 0.026 0.000 0.455 9 L N 2.860 124.087 121.223 0.006 0.000 1.970 9 L HA -0.338 4.000 4.340 -0.004 0.000 0.212 9 L C 1.626 178.491 176.870 -0.010 0.000 1.071 9 L CA 4.018 58.856 54.840 -0.004 0.000 0.751 9 L CB -0.353 41.699 42.059 -0.012 0.000 0.889 9 L HN 0.397 8.630 8.230 0.005 0.000 0.432 10 L N -0.714 120.507 121.223 -0.004 0.000 1.990 10 L HA -0.410 3.900 4.340 -0.049 0.000 0.213 10 L C 1.647 178.481 176.870 -0.059 0.000 1.072 10 L CA 3.663 58.488 54.840 -0.025 0.000 0.755 10 L CB -0.612 41.458 42.059 0.018 0.000 0.889 10 L HN -0.261 7.973 8.230 0.006 0.000 0.432 11 D N -2.868 117.549 120.400 0.029 0.000 2.123 11 D HA -0.383 4.255 4.640 -0.003 0.000 0.196 11 D C 2.072 178.361 176.300 -0.018 0.000 0.992 11 D CA 3.013 57.044 54.000 0.052 0.000 0.833 11 D CB -0.622 40.272 40.800 0.156 0.000 0.954 11 D HN -0.022 8.389 8.370 0.069 0.000 0.455 12 D N -0.340 120.058 120.400 -0.003 0.000 2.104 12 D HA -0.309 4.336 4.640 0.008 0.000 0.194 12 D C 2.340 178.629 176.300 -0.017 0.000 0.994 12 D CA 3.413 57.411 54.000 -0.003 0.000 0.830 12 D CB -0.357 40.445 40.800 0.002 0.000 0.959 12 D HN 0.098 8.365 8.370 0.008 0.108 0.452 13 A N -0.572 122.228 122.820 -0.035 0.000 1.855 13 A HA -0.231 4.089 4.320 -0.001 0.000 0.215 13 A C 2.017 179.579 177.584 -0.038 0.000 1.191 13 A CA 3.219 55.240 52.037 -0.026 0.000 0.613 13 A CB -0.415 18.567 19.000 -0.029 0.000 0.829 13 A HN -0.143 7.984 8.150 -0.038 0.000 0.442 14 V N -0.531 119.281 119.914 -0.171 0.000 2.282 14 V HA -0.678 3.288 4.120 -0.258 0.000 0.249 14 V C 1.796 177.860 176.094 -0.050 0.000 1.057 14 V CA 5.421 67.537 62.300 -0.306 0.000 1.032 14 V CB -0.471 30.852 31.823 -0.832 0.000 0.645 14 V HN 0.210 8.276 8.190 -0.208 0.000 0.447 15 K N -0.808 119.554 120.400 -0.062 0.000 2.032 15 K HA -0.378 3.963 4.320 0.035 0.000 0.209 15 K C 2.373 179.003 176.600 0.049 0.000 1.048 15 K CA 3.295 59.592 56.287 0.017 0.000 0.927 15 K CB -0.187 32.327 32.500 0.023 0.000 0.712 15 K HN 0.056 8.245 8.250 -0.102 0.000 0.441 16 R N -2.004 118.519 120.500 0.038 0.000 2.088 16 R HA -0.319 4.041 4.340 0.035 0.000 0.232 16 R C 3.066 179.399 176.300 0.055 0.000 1.136 16 R CA 3.277 59.402 56.100 0.041 0.000 0.926 16 R CB -0.094 30.224 30.300 0.030 0.000 0.837 16 R HN -0.615 7.668 8.270 0.021 0.000 0.429 17 I N -0.414 120.207 120.570 0.086 0.000 2.113 17 I HA -0.503 3.804 4.170 0.043 -0.111 0.242 17 I C 2.488 178.624 176.117 0.032 0.000 1.057 17 I CA 3.770 65.121 61.300 0.086 0.000 1.314 17 I CB -0.233 37.888 38.000 0.201 0.000 1.022 17 I HN 0.298 8.562 8.210 0.090 0.000 0.408 18 S N -0.496 115.269 115.700 0.107 0.000 2.383 18 S HA -0.315 4.083 4.470 -0.120 0.000 0.229 18 S C 1.101 175.709 174.600 0.013 0.000 1.030 18 S CA 3.356 61.573 58.200 0.028 0.000 1.002 18 S CB -0.417 62.870 63.200 0.145 0.000 0.829 18 S HN 0.063 8.512 8.310 0.232 0.000 0.467 19 E N -1.226 118.995 120.200 0.036 0.000 2.411 19 E HA -0.014 4.354 4.350 0.029 0.000 0.204 19 E C -1.400 175.210 176.600 0.017 0.000 1.059 19 E CA -0.484 55.934 56.400 0.030 0.000 1.112 19 E CB -0.011 29.712 29.700 0.039 0.000 1.168 19 E HN -0.427 7.840 8.360 0.052 0.124 0.445 20 D N -0.530 119.872 120.400 0.003 0.000 2.251 20 D HA 0.111 4.815 4.640 -0.000 -0.064 0.210 20 D C -2.888 173.401 176.300 -0.018 0.000 1.304 20 D CA -1.347 52.652 54.000 -0.001 0.000 0.912 20 D CB 2.043 42.848 40.800 0.009 0.000 1.553 20 D HN -0.402 7.788 8.370 -0.008 0.175 0.526 21 P HA 0.287 4.703 4.420 -0.006 0.000 0.271 21 P C -2.781 174.512 177.300 -0.012 0.000 1.218 21 P CA -1.161 61.931 63.100 -0.014 0.000 0.780 21 P CB -0.172 31.518 31.700 -0.017 0.000 0.901 22 P HA 0.002 4.432 4.420 0.016 0.000 0.271 22 P C -0.754 176.556 177.300 0.017 0.000 1.226 22 P CA -0.683 62.425 63.100 0.013 0.000 0.765 22 P CB 0.536 32.247 31.700 0.017 0.000 0.835 23 C N 5.872 125.190 119.300 0.030 0.000 2.517 23 C HA -0.258 4.221 4.460 0.033 0.000 0.403 23 C C 1.244 176.258 174.990 0.039 0.000 1.467 23 C CA 0.385 59.430 59.018 0.044 0.000 1.542 23 C CB -0.721 27.072 27.740 0.089 0.000 2.482 23 C HN 0.281 8.532 8.230 0.035 0.000 0.610 24 K N 7.189 127.608 120.400 0.031 0.000 2.031 24 K HA -0.114 4.219 4.320 0.022 0.000 0.205 24 K C 0.434 177.051 176.600 0.029 0.000 1.049 24 K CA 0.684 56.985 56.287 0.025 0.000 0.939 24 K CB -0.209 32.302 32.500 0.018 0.000 0.717 24 K HN 0.019 8.286 8.250 0.029 0.000 0.438 25 C N 0.031 119.353 119.300 0.035 0.000 2.624 25 C HA -0.065 4.410 4.460 0.025 0.000 0.396 25 C C -0.254 174.755 174.990 0.030 0.000 1.305 25 C CA -1.383 57.655 59.018 0.034 0.000 1.728 25 C CB -1.266 26.501 27.740 0.046 0.000 2.628 25 C HN -0.118 8.136 8.230 0.040 0.000 0.622 26 P HA -0.132 4.299 4.420 0.018 0.000 0.239 26 P C -1.263 176.048 177.300 0.018 0.000 1.184 26 P CA 0.726 63.836 63.100 0.017 0.000 0.760 26 P CB 0.407 32.114 31.700 0.011 0.000 0.884 27 T N 1.591 116.159 114.554 0.023 0.000 2.906 27 T HA 0.061 4.421 4.350 0.016 0.000 0.302 27 T C -1.227 173.498 174.700 0.041 0.000 1.002 27 T CA -0.437 61.674 62.100 0.019 0.000 0.988 27 T CB 1.510 70.377 68.868 -0.001 0.000 0.972 27 T HN -0.225 7.925 8.240 0.029 0.107 0.447 28 K N 8.045 128.475 120.400 0.050 0.000 2.382 28 K HA -0.048 4.339 4.320 0.112 0.000 0.275 28 K C 0.014 176.682 176.600 0.113 0.000 1.009 28 K CA 0.026 56.368 56.287 0.091 0.000 0.970 28 K CB 0.486 33.034 32.500 0.080 0.000 0.934 28 K HN 0.150 8.422 8.250 0.037 0.000 0.479 29 F N 4.192 124.161 119.950 0.031 0.000 2.586 29 F HA -0.239 4.315 4.527 0.045 0.000 0.335 29 F C 0.539 176.368 175.800 0.047 0.000 1.210 29 F CA 0.813 58.838 58.000 0.041 0.000 1.359 29 F CB 1.102 40.126 39.000 0.039 0.000 1.142 29 F HN 0.017 8.505 8.300 0.313 0.000 0.606 30 C N 5.986 125.246 119.300 -0.066 0.000 2.322 30 C HA 0.024 4.512 4.460 0.047 0.000 0.343 30 C C -1.984 173.155 174.990 0.248 0.000 1.190 30 C CA 0.081 59.125 59.018 0.044 0.000 1.704 30 C CB -0.499 27.183 27.740 -0.097 0.000 2.293 30 C HN 0.299 8.071 8.230 -0.763 0.000 0.523 31 V N 8.323 128.365 119.914 0.212 0.000 2.462 31 V HA 0.489 4.968 4.120 0.244 -0.212 0.288 31 V C -1.639 174.559 176.094 0.173 0.000 1.020 31 V CA -1.057 61.379 62.300 0.226 0.000 0.857 31 V CB 1.541 33.510 31.823 0.244 0.000 1.013 31 V HN 0.184 8.471 8.190 0.161 0.000 0.431 32 E N 7.660 127.953 120.200 0.156 0.000 2.266 32 E HA 0.300 4.714 4.350 0.106 0.000 0.268 32 E C -2.008 174.629 176.600 0.061 0.000 0.879 32 E CA -2.429 54.030 56.400 0.098 0.000 0.762 32 E CB 4.163 33.884 29.700 0.035 0.000 1.199 32 E HN -0.413 8.041 8.360 0.157 0.000 0.422 33 R N 6.648 127.141 120.500 -0.012 0.000 2.267 33 R HA -0.047 3.838 4.340 -0.758 0.000 0.319 33 R C -0.665 175.452 176.300 -0.307 0.000 1.067 33 R CA 0.751 56.656 56.100 -0.326 0.000 0.936 33 R CB -0.020 30.158 30.300 -0.203 0.000 1.006 33 R HN 0.614 8.903 8.270 0.032 0.000 0.452 34 L N 6.956 127.925 121.223 -0.423 0.000 2.433 34 L HA 0.144 4.372 4.340 -0.185 0.000 0.200 34 L C 0.276 176.999 176.870 -0.244 0.000 1.059 34 L CA 0.732 55.412 54.840 -0.266 0.000 0.835 34 L CB 1.126 43.041 42.059 -0.241 0.000 1.076 34 L HN 0.560 8.391 8.230 -0.664 0.000 0.481 35 S N -5.140 110.370 115.700 -0.317 0.000 2.565 35 S HA 0.133 4.506 4.470 -0.162 0.000 0.274 35 S C -2.027 172.459 174.600 -0.190 0.000 1.144 35 S CA -0.741 57.343 58.200 -0.194 0.000 0.849 35 S CB 1.646 64.790 63.200 -0.094 0.000 1.103 35 S HN -0.678 7.353 8.310 -0.466 0.000 0.455 36 Q N 4.158 123.907 119.800 -0.086 0.000 3.113 36 Q HA -0.299 4.036 4.340 -0.009 0.000 0.355 36 Q C 0.879 176.914 176.000 0.059 0.000 1.078 36 Q CA 1.987 57.784 55.803 -0.010 0.000 1.197 36 Q CB -0.565 28.185 28.738 0.019 0.000 0.954 36 Q HN 0.223 8.452 8.270 -0.068 0.000 0.415 37 G N 2.588 111.462 108.800 0.123 0.000 2.149 37 G HA2 -0.411 3.944 3.960 0.293 0.000 0.235 37 G HA3 -0.411 3.704 3.960 0.258 0.000 0.235 37 G C -1.820 173.189 174.900 0.181 0.000 1.018 37 G CA 0.132 45.374 45.100 0.237 0.000 0.728 37 G HN 0.463 8.845 8.290 0.153 0.000 0.508 38 R N -0.961 119.481 120.500 -0.096 0.000 2.515 38 R HA 0.652 4.947 4.340 -0.354 -0.167 0.291 38 R C -2.334 173.638 176.300 -0.546 0.000 1.046 38 R CA -0.831 55.065 56.100 -0.339 0.000 0.914 38 R CB 3.346 33.396 30.300 -0.416 0.000 1.191 38 R HN -0.102 8.009 8.270 -0.266 0.000 0.435 39 Y N 2.868 123.020 120.300 -0.245 0.000 2.513 39 Y HA 0.616 5.269 4.550 -0.127 -0.179 0.340 39 Y C -1.772 174.046 175.900 -0.137 0.000 1.055 39 Y CA -1.242 56.763 58.100 -0.159 0.000 1.020 39 Y CB 5.007 43.381 38.460 -0.144 0.000 1.301 39 Y HN 0.125 8.346 8.280 -0.097 0.000 0.453 40 R N 3.333 123.867 120.500 0.057 0.000 2.325 40 R HA 0.181 4.620 4.340 -0.013 -0.106 0.323 40 R C -1.252 175.117 176.300 0.115 0.000 1.177 40 R CA -0.346 55.776 56.100 0.036 0.000 1.018 40 R CB -0.105 30.204 30.300 0.015 0.000 1.070 40 R HN 0.678 8.874 8.270 0.063 0.112 0.495 41 V N 7.904 127.885 119.914 0.111 0.000 2.368 41 V HA 0.293 4.784 4.120 0.345 -0.164 0.266 41 V C 0.318 176.586 176.094 0.289 0.000 1.045 41 V CA 0.204 62.645 62.300 0.236 0.000 0.899 41 V CB -0.324 31.557 31.823 0.096 0.000 1.006 41 V HN -0.308 7.905 8.190 0.038 0.000 0.470 42 G N 10.436 119.438 108.800 0.336 0.000 2.677 42 G HA2 -0.563 3.072 3.960 -0.543 0.000 0.321 42 G HA3 -0.563 3.461 3.960 0.106 0.000 0.321 42 G C -1.586 173.302 174.900 -0.021 0.000 1.181 42 G CA 1.596 46.671 45.100 -0.040 0.000 0.965 42 G HN 0.528 8.989 8.290 0.445 0.097 0.548 43 E N 4.469 124.697 120.200 0.047 0.000 2.789 43 E HA 0.077 4.431 4.350 0.005 0.000 0.208 43 E C -0.616 176.015 176.600 0.051 0.000 0.988 43 E CA -0.462 55.957 56.400 0.032 0.000 1.092 43 E CB 0.344 30.061 29.700 0.029 0.000 1.066 43 E HN -0.003 8.425 8.360 0.113 0.000 0.465 44 K N -1.063 119.373 120.400 0.060 0.000 2.512 44 K HA 0.255 4.593 4.320 0.029 0.000 0.263 44 K C -2.334 174.263 176.600 -0.004 0.000 0.966 44 K CA -1.491 54.820 56.287 0.041 0.000 0.851 44 K CB 4.175 36.722 32.500 0.078 0.000 1.395 44 K HN -0.193 8.037 8.250 0.074 0.065 0.440 45 I N 1.611 122.155 120.570 -0.043 0.000 2.330 45 I HA 0.192 4.289 4.170 -0.122 0.000 0.289 45 I C -0.260 175.749 176.117 -0.181 0.000 1.001 45 I CA -1.833 59.392 61.300 -0.125 0.000 1.193 45 I CB -0.714 37.195 38.000 -0.152 0.000 1.345 45 I HN 0.238 8.434 8.210 -0.023 0.000 0.461 46 L N 6.332 127.412 121.223 -0.239 0.000 2.301 46 L HA 0.438 4.694 4.340 -0.140 0.000 0.264 46 L C -1.382 175.283 176.870 -0.341 0.000 1.016 46 L CA -1.622 53.075 54.840 -0.238 0.000 0.821 46 L CB 3.231 45.128 42.059 -0.270 0.000 1.346 46 L HN -0.301 7.804 8.230 -0.207 0.000 0.429 47 F N -0.155 119.712 119.950 -0.140 0.000 2.293 47 F HA 0.364 5.080 4.527 0.036 -0.167 0.370 47 F C 0.053 175.868 175.800 0.025 0.000 1.090 47 F CA -1.319 56.669 58.000 -0.020 0.000 1.133 47 F CB 0.288 39.313 39.000 0.042 0.000 1.360 47 F HN 0.070 8.410 8.300 0.066 0.000 0.489 48 I N 5.415 126.084 120.570 0.165 0.000 2.396 48 I HA 0.034 4.433 4.170 0.137 -0.147 0.289 48 I C -0.681 175.570 176.117 0.224 0.000 1.056 48 I CA 0.309 61.670 61.300 0.102 0.000 1.365 48 I CB 0.175 38.020 38.000 -0.259 0.000 1.407 48 I HN 0.348 8.645 8.210 0.145 0.000 0.509 49 R N 6.360 127.065 120.500 0.342 0.000 2.856 49 R HA 0.469 4.907 4.340 0.164 0.000 0.258 49 R C -1.772 174.586 176.300 0.098 0.000 1.066 49 R CA -2.078 54.145 56.100 0.205 0.000 1.045 49 R CB 3.851 34.228 30.300 0.129 0.000 1.178 49 R HN 0.624 9.096 8.270 0.507 0.102 0.499 50 M N 1.157 120.780 119.600 0.039 0.000 2.197 50 M HA 0.597 5.307 4.480 0.051 -0.200 0.301 50 M C -0.752 175.556 176.300 0.014 0.000 0.987 50 M CA -0.905 54.410 55.300 0.025 0.000 0.921 50 M CB 2.475 35.073 32.600 -0.002 0.000 1.569 50 M HN 0.156 8.461 8.290 0.025 0.000 0.431 51 L N 7.087 128.347 121.223 0.061 0.000 2.325 51 L HA 0.218 4.598 4.340 0.067 0.000 0.284 51 L C -0.212 176.718 176.870 0.100 0.000 1.089 51 L CA -0.259 54.647 54.840 0.111 0.000 0.836 51 L CB -0.509 41.700 42.059 0.251 0.000 1.184 51 L HN 0.880 9.065 8.230 0.103 0.107 0.444 52 H N 5.044 124.078 119.070 -0.059 0.000 2.741 52 H HA -0.313 4.207 4.556 -0.059 0.000 0.305 52 H C -0.911 174.342 175.328 -0.125 0.000 1.169 52 H CA 1.087 57.084 56.048 -0.086 0.000 1.144 52 H CB -2.068 27.643 29.762 -0.086 0.000 1.397 52 H HN 0.784 9.075 8.280 0.018 0.000 0.409 53 N N -6.256 112.418 118.700 -0.044 0.000 2.686 53 N HA -0.428 4.284 4.740 -0.047 0.000 0.249 53 N C -0.575 174.879 175.510 -0.094 0.000 1.082 53 N CA 1.950 54.966 53.050 -0.056 0.000 0.725 53 N CB -0.762 37.697 38.487 -0.047 0.000 1.009 53 N HN 0.343 8.679 8.380 -0.044 0.017 0.545 54 K N -3.656 116.625 120.400 -0.198 0.000 2.556 54 K HA 0.084 4.292 4.320 -0.186 0.000 0.201 54 K C -0.583 175.803 176.600 -0.357 0.000 1.423 54 K CA 0.792 56.870 56.287 -0.350 0.000 1.010 54 K CB 2.949 35.098 32.500 -0.585 0.000 1.409 54 K HN 0.018 8.014 8.250 -0.193 0.138 0.538 55 H N -0.210 118.888 119.070 0.046 0.000 2.524 55 H HA 0.227 4.813 4.556 0.049 0.000 0.353 55 H C -1.718 173.643 175.328 0.055 0.000 1.136 55 H CA -1.670 54.407 56.048 0.049 0.000 1.193 55 H CB 2.061 31.849 29.762 0.044 0.000 1.558 55 H HN -0.103 7.981 8.280 -0.328 0.000 0.515 56 V N 5.104 125.132 119.914 0.191 0.000 2.334 56 V HA 0.355 4.686 4.120 0.103 -0.149 0.281 56 V C -0.874 175.345 176.094 0.209 0.000 1.016 56 V CA -0.905 61.483 62.300 0.147 0.000 0.832 56 V CB 0.283 32.176 31.823 0.117 0.000 0.999 56 V HN 0.563 8.878 8.190 0.209 0.000 0.439 57 M N 7.392 127.132 119.600 0.233 0.000 2.761 57 M HA 0.977 5.820 4.480 0.313 -0.175 0.305 57 M C -1.302 175.267 176.300 0.448 0.000 1.235 57 M CA -2.905 52.608 55.300 0.356 0.000 0.850 57 M CB 4.019 36.859 32.600 0.401 0.000 1.744 57 M HN 0.605 9.013 8.290 0.197 0.000 0.480 58 V N -7.216 112.938 119.914 0.401 0.000 3.001 58 V HA 0.611 4.920 4.120 0.093 -0.133 0.314 58 V C -2.107 173.522 176.094 -0.776 0.000 1.099 58 V CA -3.507 58.796 62.300 0.006 0.000 0.989 58 V CB 4.024 35.777 31.823 -0.117 0.000 1.040 58 V HN 0.512 8.936 8.190 0.389 0.000 0.434 59 R N 2.361 122.075 120.500 -1.311 0.000 2.196 59 R HA 0.220 2.578 4.340 -3.302 0.000 0.340 59 R C -0.161 175.695 176.300 -0.740 0.000 1.043 59 R CA -1.328 53.677 56.100 -1.825 0.000 0.883 59 R CB -0.477 29.147 30.300 -1.128 0.000 1.078 59 R HN -0.160 7.596 8.270 -0.693 0.098 0.462 60 V N 1.924 121.472 119.914 -0.609 0.000 3.345 60 V HA 0.322 4.354 4.120 -0.147 0.000 0.308 60 V C -0.618 175.396 176.094 -0.132 0.000 1.168 60 V CA -2.199 59.971 62.300 -0.217 0.000 1.024 60 V CB 1.825 33.609 31.823 -0.065 0.000 1.211 60 V HN 0.114 7.791 8.190 -0.855 0.000 0.461 61 G N 0.456 109.238 108.800 -0.031 0.000 3.581 61 G HA2 -0.029 3.925 3.960 -0.009 0.000 0.255 61 G HA3 -0.029 3.941 3.960 0.016 0.000 0.255 61 G C -0.498 174.410 174.900 0.014 0.000 1.121 61 G CA -0.411 44.688 45.100 -0.002 0.000 1.739 61 G HN 0.455 8.747 8.290 0.004 0.000 0.646 62 G N -1.180 107.627 108.800 0.012 0.000 3.298 62 G HA2 -0.069 3.921 3.960 0.050 0.000 0.226 62 G HA3 -0.069 3.915 3.960 0.040 0.000 0.226 62 G C -0.671 174.271 174.900 0.070 0.000 1.138 62 G CA 0.015 45.140 45.100 0.043 0.000 1.136 62 G HN -0.738 7.455 8.290 -0.019 0.086 0.618 63 G N -1.516 107.338 108.800 0.090 0.000 2.298 63 G HA2 -0.237 3.923 3.960 0.332 0.000 0.309 63 G HA3 -0.237 3.829 3.960 0.176 0.000 0.309 63 G C -3.620 171.387 174.900 0.178 0.000 1.279 63 G CA -0.241 44.986 45.100 0.212 0.000 1.042 63 G HN -0.664 7.654 8.290 0.045 0.000 0.480 64 W N -0.383 120.953 121.300 0.059 0.000 3.022 64 W HA 0.838 5.703 4.660 0.084 -0.154 0.335 64 W C -0.917 175.648 176.519 0.076 0.000 1.133 64 W CA -1.023 56.364 57.345 0.070 0.000 1.219 64 W CB 3.124 32.619 29.460 0.058 0.000 1.409 64 W HN 0.080 8.500 8.180 0.400 0.000 0.507 65 E N 1.164 121.528 120.200 0.273 0.000 2.404 65 E HA 0.439 4.902 4.350 0.188 0.000 0.264 65 E C -1.008 175.727 176.600 0.225 0.000 0.946 65 E CA -2.040 54.487 56.400 0.211 0.000 0.806 65 E CB 2.784 32.590 29.700 0.177 0.000 1.334 65 E HN 0.200 8.694 8.360 0.224 0.000 0.429 66 T N -2.179 112.479 114.554 0.174 0.000 2.779 66 T HA 0.178 4.812 4.350 0.202 -0.163 0.296 66 T C 0.896 175.713 174.700 0.195 0.000 0.938 66 T CA -0.014 62.190 62.100 0.173 0.000 1.119 66 T CB 0.438 69.371 68.868 0.109 0.000 0.891 66 T HN 0.180 8.503 8.240 0.139 0.000 0.526 67 F N 9.355 129.340 119.950 0.058 0.000 2.063 67 F HA -0.588 3.928 4.527 -0.018 0.000 0.298 67 F C 0.040 175.844 175.800 0.008 0.000 1.105 67 F CA 3.900 61.902 58.000 0.003 0.000 1.215 67 F CB -0.110 38.865 39.000 -0.041 0.000 0.972 67 F HN 0.253 8.760 8.300 0.345 0.000 0.483 68 A N -3.367 119.377 122.820 -0.126 0.000 2.024 68 A HA -0.435 3.609 4.320 -0.460 0.000 0.220 68 A C 1.699 179.181 177.584 -0.171 0.000 1.164 68 A CA 2.534 54.428 52.037 -0.238 0.000 0.643 68 A CB -0.796 18.158 19.000 -0.077 0.000 0.806 68 A HN 0.622 8.834 8.150 0.102 0.000 0.451 69 G N -1.719 107.047 108.800 -0.058 0.000 2.408 69 G HA2 -0.171 3.759 3.960 -0.050 0.000 0.215 69 G HA3 -0.171 3.788 3.960 0.013 0.008 0.215 69 G C 0.722 175.605 174.900 -0.028 0.000 1.156 69 G CA 1.309 46.392 45.100 -0.029 0.000 0.793 69 G HN 0.065 8.191 8.290 -0.000 0.164 0.535 70 Y N 3.869 124.088 120.300 -0.135 0.000 2.293 70 Y HA -0.148 4.439 4.550 -0.068 -0.078 0.291 70 Y C 1.477 177.228 175.900 -0.248 0.000 1.137 70 Y CA 2.329 60.347 58.100 -0.136 0.000 1.202 70 Y CB 0.448 38.852 38.460 -0.094 0.000 0.990 70 Y HN 0.015 8.275 8.280 0.110 0.085 0.537 71 L N -0.479 120.648 121.223 -0.160 0.000 2.044 71 L HA -0.335 3.737 4.340 -0.446 0.000 0.205 71 L C 1.216 177.908 176.870 -0.297 0.000 1.075 71 L CA 3.081 57.678 54.840 -0.405 0.000 0.747 71 L CB -0.110 41.546 42.059 -0.672 0.000 0.903 71 L HN -0.198 7.868 8.230 -0.243 0.019 0.435 72 L N -3.068 118.028 121.223 -0.212 0.000 2.081 72 L HA -0.380 3.885 4.340 -0.125 0.000 0.212 72 L C 1.611 178.434 176.870 -0.079 0.000 1.080 72 L CA 3.189 57.952 54.840 -0.128 0.000 0.754 72 L CB -0.845 41.155 42.059 -0.099 0.000 0.893 72 L HN -0.709 7.388 8.230 -0.222 0.000 0.433 73 K N -2.589 117.758 120.400 -0.087 0.000 2.001 73 K HA -0.406 3.880 4.320 -0.056 0.000 0.214 73 K C 1.980 178.590 176.600 0.018 0.000 1.050 73 K CA 3.065 59.319 56.287 -0.054 0.000 0.934 73 K CB -0.287 32.148 32.500 -0.110 0.000 0.718 73 K HN -0.637 7.525 8.250 -0.122 0.015 0.443 74 H N -3.525 115.471 119.070 -0.123 0.000 2.284 74 H HA -0.040 4.526 4.556 0.017 0.000 0.304 74 H C 0.960 176.354 175.328 0.109 0.000 1.069 74 H CA 1.644 57.716 56.048 0.039 0.000 1.327 74 H CB 0.095 29.999 29.762 0.237 0.000 1.387 74 H HN -0.729 7.623 8.280 0.120 0.000 0.498 75 D N -0.333 120.189 120.400 0.203 0.000 2.451 75 D HA 0.012 4.827 4.640 0.292 0.000 0.254 75 D C -0.318 176.022 176.300 0.068 0.000 1.204 75 D CA -1.430 52.663 54.000 0.154 0.000 0.896 75 D CB 0.541 41.344 40.800 0.006 0.000 1.136 75 D HN -0.122 8.288 8.370 0.067 0.000 0.499 76 P HA -0.081 4.346 4.420 0.012 0.000 0.215 76 P C 0.792 178.102 177.300 0.017 0.000 1.157 76 P CA 1.846 64.963 63.100 0.028 0.000 0.859 76 P CB 0.386 32.102 31.700 0.027 0.000 0.786 77 C N -3.614 115.702 119.300 0.027 0.000 2.409 77 C HA -0.228 4.238 4.460 0.011 0.000 0.284 77 C C 1.690 176.681 174.990 0.002 0.000 1.354 77 C CA 1.309 60.336 59.018 0.016 0.000 1.787 77 C CB -1.639 26.116 27.740 0.024 0.000 1.900 77 C HN -0.243 8.014 8.230 0.045 0.000 0.520 78 R N -0.502 119.995 120.500 -0.005 0.000 2.080 78 R HA -0.074 4.251 4.340 -0.026 0.000 0.222 78 R C 2.211 178.496 176.300 -0.026 0.000 1.107 78 R CA 2.007 58.091 56.100 -0.027 0.000 0.980 78 R CB -0.075 30.191 30.300 -0.056 0.000 0.879 78 R HN -0.652 7.471 8.270 0.005 0.150 0.439 79 M N -0.302 119.285 119.600 -0.022 0.000 2.192 79 M HA -0.362 4.100 4.480 -0.029 0.000 0.256 79 M C 1.284 177.573 176.300 -0.018 0.000 1.076 79 M CA 2.556 57.843 55.300 -0.022 0.000 1.075 79 M CB -0.733 31.856 32.600 -0.019 0.000 1.368 79 M HN -0.749 7.455 8.290 -0.015 0.077 0.406 80 L N -3.965 117.250 121.223 -0.014 0.000 1.978 80 L HA -0.377 3.957 4.340 -0.010 0.000 0.218 80 L C 0.452 177.314 176.870 -0.012 0.000 1.075 80 L CA 2.374 57.208 54.840 -0.011 0.000 0.767 80 L CB -0.197 41.857 42.059 -0.008 0.000 0.890 80 L HN -0.624 7.561 8.230 -0.012 0.038 0.434 81 Q N -1.927 117.864 119.800 -0.015 0.000 2.414 81 Q HA -0.260 4.073 4.340 -0.012 0.000 0.288 81 Q C -0.005 175.986 176.000 -0.015 0.000 1.086 81 Q CA -0.022 55.772 55.803 -0.015 0.000 0.943 81 Q CB 0.462 29.189 28.738 -0.019 0.000 1.282 81 Q HN -0.618 7.642 8.270 -0.016 0.000 0.438 82 I N 2.120 122.682 120.570 -0.012 0.000 2.907 82 I HA -0.258 3.906 4.170 -0.011 0.000 0.285 82 I C -0.453 175.656 176.117 -0.013 0.000 1.189 82 I CA 1.245 62.539 61.300 -0.011 0.000 1.376 82 I CB -2.095 35.900 38.000 -0.008 0.000 1.420 82 I HN 0.295 8.499 8.210 -0.010 0.000 0.544 83 S N 9.433 125.124 115.700 -0.015 0.000 2.599 83 S HA 0.223 4.684 4.470 -0.015 0.000 0.287 83 S C -1.059 173.533 174.600 -0.015 0.000 1.105 83 S CA -1.265 56.924 58.200 -0.017 0.000 0.899 83 S CB 2.368 65.554 63.200 -0.024 0.000 1.100 83 S HN -0.112 8.189 8.310 -0.014 0.000 0.482 84 R N 1.412 121.904 120.500 -0.013 0.000 2.569 84 R HA 0.243 4.576 4.340 -0.012 0.000 0.293 84 R C -1.433 174.861 176.300 -0.010 0.000 1.186 84 R CA -0.139 55.955 56.100 -0.011 0.000 0.956 84 R CB 0.101 30.396 30.300 -0.007 0.000 1.196 84 R HN 0.309 8.571 8.270 -0.013 0.000 0.444 85 V N -0.892 119.014 119.914 -0.014 0.000 3.181 85 V HA 0.449 4.565 4.120 -0.007 0.000 0.308 85 V C -0.987 175.099 176.094 -0.014 0.000 1.214 85 V CA -1.302 60.990 62.300 -0.013 0.000 1.053 85 V CB 3.053 34.862 31.823 -0.023 0.000 1.069 85 V HN -0.304 7.877 8.190 -0.016 0.000 0.441 86 D N 0.884 121.277 120.400 -0.011 0.000 2.943 86 D HA 0.389 5.022 4.640 -0.011 0.000 0.282 86 D C 0.393 176.684 176.300 -0.016 0.000 1.148 86 D CA 1.687 55.681 54.000 -0.010 0.000 1.006 86 D CB 1.864 42.663 40.800 -0.002 0.000 1.168 86 D HN 0.870 9.235 8.370 -0.008 0.000 0.450 87 G N -0.892 107.899 108.800 -0.016 0.000 2.491 87 G HA2 -0.110 3.829 3.960 -0.035 0.000 0.183 87 G HA3 -0.110 3.838 3.960 -0.020 0.000 0.183 87 G C -1.957 172.936 174.900 -0.011 0.000 1.221 87 G CA -0.458 44.629 45.100 -0.021 0.000 0.996 87 G HN -0.444 7.841 8.290 -0.010 0.000 0.474 88 K N 1.610 122.008 120.400 -0.004 0.000 2.578 88 K HA 0.266 4.596 4.320 0.017 0.000 0.250 88 K C -1.106 175.503 176.600 0.014 0.000 0.955 88 K CA 0.150 56.445 56.287 0.012 0.000 0.825 88 K CB 1.494 34.007 32.500 0.022 0.000 1.151 88 K HN 0.082 8.327 8.250 -0.008 0.000 0.432 89 T N 6.188 120.753 114.554 0.018 0.000 2.910 89 T HA 0.164 4.522 4.350 0.014 0.000 0.323 89 T C -0.729 173.984 174.700 0.021 0.000 1.091 89 T CA 0.114 62.224 62.100 0.017 0.000 0.960 89 T CB 0.237 69.115 68.868 0.016 0.000 1.024 89 T HN 0.225 8.478 8.240 0.021 0.000 0.509 90 S N 4.895 120.608 115.700 0.021 0.000 2.533 90 S HA 0.271 4.754 4.470 0.023 0.000 0.271 90 S C -1.992 172.621 174.600 0.021 0.000 1.143 90 S CA -1.831 56.383 58.200 0.023 0.000 0.891 90 S CB 2.191 65.408 63.200 0.029 0.000 1.105 90 S HN 0.015 8.336 8.310 0.019 0.000 0.468 91 P HA 0.110 4.539 4.420 0.015 0.000 0.270 91 P C -0.398 176.913 177.300 0.018 0.000 1.242 91 P CA -0.161 62.949 63.100 0.017 0.000 0.768 91 P CB 0.393 32.103 31.700 0.016 0.000 0.820 92 S N 2.597 118.307 115.700 0.017 0.000 2.536 92 S HA -0.280 4.202 4.470 0.021 0.000 0.290 92 S C 0.544 175.155 174.600 0.018 0.000 1.302 92 S CA 1.534 59.744 58.200 0.018 0.000 1.037 92 S CB 0.429 63.638 63.200 0.014 0.000 0.804 92 S HN 0.067 8.386 8.310 0.014 0.000 0.506 93 G N 3.766 112.578 108.800 0.020 0.000 2.781 93 G HA2 -0.087 3.883 3.960 0.017 0.000 0.468 93 G HA3 -0.087 3.884 3.960 0.018 0.000 0.468 93 G C -2.555 172.358 174.900 0.023 0.000 1.186 93 G CA -0.818 44.294 45.100 0.019 0.000 1.220 93 G HN 0.353 8.655 8.290 0.021 0.000 0.564 94 P HA 0.676 5.114 4.420 0.031 0.000 0.275 94 P C -0.861 176.454 177.300 0.025 0.000 1.270 94 P CA -0.275 62.841 63.100 0.026 0.000 0.791 94 P CB 1.162 32.876 31.700 0.024 0.000 1.089 95 S N -1.197 114.520 115.700 0.028 0.000 2.599 95 S HA 0.589 5.074 4.470 0.025 0.000 0.287 95 S C -1.158 173.459 174.600 0.028 0.000 1.105 95 S CA -0.711 57.506 58.200 0.029 0.000 0.899 95 S CB 2.498 65.719 63.200 0.035 0.000 1.100 95 S HN 0.396 8.724 8.310 0.030 0.000 0.482 96 S N 0.444 116.159 115.700 0.026 0.000 2.541 96 S HA 0.804 5.289 4.470 0.026 0.000 0.271 96 S C -0.819 173.796 174.600 0.025 0.000 1.133 96 S CA -0.867 57.348 58.200 0.024 0.000 0.876 96 S CB 2.145 65.355 63.200 0.018 0.000 1.105 96 S HN 0.808 9.133 8.310 0.025 0.000 0.470 97 G N 0.000 108.815 108.800 0.026 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 97 G CA 0.000 45.115 45.100 0.025 0.000 0.502 97 G HN 0.000 8.305 8.290 0.025 0.000 0.925