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 3g50_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPCGVYDPAQ ARIEAESVKA VQEKMAGNDD PHFQTRATVI KEQRAELAKH DATA SEQUENCE HVSVLWSDYF KPPHFEKYPE LHQLVNDTLK ALSAAKGSKD PATGQKALDY DATA SEQUENCE IAQIDKIFWE TKK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.898 176.870 0.047 0.000 1.165 4 L CA 0.000 54.867 54.840 0.044 0.000 0.813 4 L CB 0.000 42.076 42.059 0.028 0.000 0.961 5 P HA 0.364 nan 4.420 nan 0.000 0.282 5 P C 0.577 177.908 177.300 0.052 0.000 1.259 5 P CA 0.095 63.251 63.100 0.093 0.000 0.826 5 P CB 1.347 33.141 31.700 0.157 0.000 1.064 6 C N -2.565 116.741 119.300 0.011 0.000 2.590 6 C HA 0.539 5.006 4.460 0.010 0.000 0.272 6 C C 1.490 176.474 174.990 -0.010 0.000 1.338 6 C CA 0.379 59.386 59.018 -0.019 0.000 1.746 6 C CB -1.018 26.687 27.740 -0.058 0.000 2.020 6 C HN 0.931 nan 8.230 nan 0.000 0.531 7 G N 0.419 109.220 108.800 0.003 0.000 2.157 7 G HA2 -0.180 3.786 3.960 0.010 0.000 0.248 7 G HA3 -0.180 3.786 3.960 0.010 0.000 0.248 7 G C 0.049 174.925 174.900 -0.040 0.000 0.979 7 G CA 0.338 45.506 45.100 0.112 0.000 0.650 7 G HN 1.448 nan 8.290 nan 0.000 0.529 8 V N 1.312 121.022 119.914 -0.340 0.000 2.320 8 V HA 0.761 4.888 4.120 0.010 0.000 0.265 8 V C -0.466 175.290 176.094 -0.564 0.000 1.048 8 V CA -0.893 61.224 62.300 -0.306 0.000 0.865 8 V CB -0.069 31.660 31.823 -0.157 0.000 1.043 8 V HN 0.266 nan 8.190 nan 0.000 0.474 9 Y N 4.219 124.474 120.300 -0.076 0.000 2.499 9 Y HA 0.759 5.315 4.550 0.009 0.000 0.347 9 Y C -0.125 175.522 175.900 -0.422 0.000 0.987 9 Y CA -0.900 57.055 58.100 -0.242 0.000 1.044 9 Y CB 2.297 40.584 38.460 -0.289 0.000 1.245 9 Y HN 0.562 nan 8.280 nan 0.000 0.461 10 D N 2.070 122.191 120.400 -0.465 0.000 2.804 10 D HA 0.225 4.871 4.640 0.010 0.000 0.209 10 D C -2.563 173.375 176.300 -0.604 0.000 1.314 10 D CA -1.878 51.737 54.000 -0.641 0.000 0.894 10 D CB 2.568 43.250 40.800 -0.197 0.000 1.615 10 D HN 0.114 nan 8.370 nan 0.000 0.571 11 P HA 0.062 nan 4.420 nan 0.000 0.236 11 P C 0.960 178.135 177.300 -0.208 0.000 1.172 11 P CA 0.478 63.323 63.100 -0.424 0.000 0.759 11 P CB 0.206 31.675 31.700 -0.386 0.000 0.843 12 A N 0.022 122.741 122.820 -0.168 0.000 1.972 12 A HA -0.242 4.084 4.320 0.010 0.000 0.219 12 A C 2.220 179.723 177.584 -0.136 0.000 1.169 12 A CA 1.337 53.325 52.037 -0.081 0.000 0.635 12 A CB -0.943 18.043 19.000 -0.023 0.000 0.810 12 A HN 0.214 nan 8.150 nan 0.000 0.446 13 Q N -0.529 119.120 119.800 -0.252 0.000 2.050 13 Q HA -0.149 4.197 4.340 0.010 0.000 0.202 13 Q C 2.487 178.307 176.000 -0.301 0.000 0.980 13 Q CA 1.479 57.025 55.803 -0.429 0.000 0.840 13 Q CB -0.424 27.793 28.738 -0.868 0.000 0.898 13 Q HN 0.678 nan 8.270 nan 0.000 0.424 14 A N 1.555 124.273 122.820 -0.169 0.000 1.877 14 A HA -0.230 4.096 4.320 0.010 0.000 0.216 14 A C 2.104 179.708 177.584 0.034 0.000 1.186 14 A CA 1.581 53.647 52.037 0.048 0.000 0.620 14 A CB -0.599 18.428 19.000 0.045 0.000 0.822 14 A HN 0.248 nan 8.150 nan 0.000 0.443 15 R N -0.228 120.268 120.500 -0.007 0.000 2.083 15 R HA -0.124 4.222 4.340 0.010 0.000 0.237 15 R C 2.007 178.316 176.300 0.015 0.000 1.137 15 R CA 1.927 58.034 56.100 0.011 0.000 0.951 15 R CB -0.463 29.842 30.300 0.008 0.000 0.851 15 R HN 0.546 nan 8.270 nan 0.000 0.434 16 I N 1.194 121.763 120.570 -0.003 0.000 2.163 16 I HA -0.278 3.898 4.170 0.010 0.000 0.243 16 I C 2.313 178.446 176.117 0.028 0.000 1.085 16 I CA 1.331 62.635 61.300 0.006 0.000 1.347 16 I CB -0.333 37.660 38.000 -0.012 0.000 1.044 16 I HN 0.223 nan 8.210 nan 0.000 0.408 17 E N 0.938 121.170 120.200 0.052 0.000 2.077 17 E HA -0.200 4.156 4.350 0.010 0.000 0.193 17 E C 2.338 178.971 176.600 0.055 0.000 0.989 17 E CA 1.525 57.969 56.400 0.074 0.000 0.800 17 E CB -0.346 29.438 29.700 0.141 0.000 0.746 17 E HN 0.541 nan 8.360 nan 0.000 0.452 18 A N 1.380 124.232 122.820 0.054 0.000 1.968 18 A HA -0.167 4.159 4.320 0.010 0.000 0.217 18 A C 2.012 179.617 177.584 0.035 0.000 1.169 18 A CA 1.152 53.216 52.037 0.045 0.000 0.638 18 A CB -0.349 18.682 19.000 0.050 0.000 0.812 18 A HN 0.188 nan 8.150 nan 0.000 0.446 19 E N 0.092 120.310 120.200 0.031 0.000 2.110 19 E HA -0.125 4.232 4.350 0.010 0.000 0.193 19 E C 2.200 178.814 176.600 0.023 0.000 0.988 19 E CA 1.334 57.748 56.400 0.024 0.000 0.804 19 E CB -0.142 29.570 29.700 0.020 0.000 0.745 19 E HN 0.600 nan 8.360 nan 0.000 0.458 20 S N 0.479 116.193 115.700 0.023 0.000 2.383 20 S HA -0.113 4.364 4.470 0.010 0.000 0.227 20 S C 2.210 176.819 174.600 0.015 0.000 1.026 20 S CA 0.672 58.883 58.200 0.019 0.000 0.981 20 S CB -0.112 63.099 63.200 0.018 0.000 0.818 20 S HN 0.056 nan 8.310 nan 0.000 0.472 21 V N 2.140 122.065 119.914 0.018 0.000 2.287 21 V HA -0.212 3.914 4.120 0.010 0.000 0.248 21 V C 2.468 178.571 176.094 0.015 0.000 1.053 21 V CA 1.901 64.209 62.300 0.013 0.000 1.027 21 V CB -0.494 31.340 31.823 0.017 0.000 0.646 21 V HN 0.454 nan 8.190 nan 0.000 0.447 22 K N 0.002 120.414 120.400 0.020 0.000 2.097 22 K HA -0.138 4.189 4.320 0.010 0.000 0.205 22 K C 2.174 178.789 176.600 0.024 0.000 1.050 22 K CA 1.422 57.722 56.287 0.022 0.000 0.938 22 K CB -0.284 32.230 32.500 0.023 0.000 0.718 22 K HN 0.420 nan 8.250 nan 0.000 0.442 23 A N 0.721 123.555 122.820 0.024 0.000 1.902 23 A HA -0.103 4.223 4.320 0.010 0.000 0.217 23 A C 2.207 179.814 177.584 0.038 0.000 1.181 23 A CA 1.547 53.602 52.037 0.030 0.000 0.623 23 A CB -0.588 18.428 19.000 0.028 0.000 0.818 23 A HN 0.172 nan 8.150 nan 0.000 0.443 24 V N -0.082 119.847 119.914 0.024 0.000 2.343 24 V HA -0.318 3.809 4.120 0.010 0.000 0.247 24 V C 2.625 178.738 176.094 0.031 0.000 1.051 24 V CA 2.257 64.566 62.300 0.016 0.000 1.036 24 V CB -0.897 30.909 31.823 -0.028 0.000 0.654 24 V HN 0.643 nan 8.190 nan 0.000 0.451 25 Q N -0.425 119.390 119.800 0.025 0.000 2.124 25 Q HA -0.234 4.112 4.340 0.010 0.000 0.202 25 Q C 2.289 178.319 176.000 0.049 0.000 0.977 25 Q CA 1.737 57.558 55.803 0.030 0.000 0.850 25 Q CB -0.151 28.600 28.738 0.023 0.000 0.901 25 Q HN 0.704 nan 8.270 nan 0.000 0.429 26 E N 0.383 120.612 120.200 0.048 0.000 2.072 26 E HA -0.148 4.209 4.350 0.010 0.000 0.191 26 E C 1.936 178.580 176.600 0.074 0.000 0.985 26 E CA 0.681 57.111 56.400 0.051 0.000 0.801 26 E CB 0.139 29.863 29.700 0.039 0.000 0.750 26 E HN 0.152 nan 8.360 nan 0.000 0.452 27 K N 0.416 120.882 120.400 0.111 0.000 2.097 27 K HA -0.068 4.258 4.320 0.010 0.000 0.205 27 K C 2.061 178.815 176.600 0.257 0.000 1.050 27 K CA 0.942 57.340 56.287 0.184 0.000 0.938 27 K CB -0.207 32.473 32.500 0.299 0.000 0.718 27 K HN 0.248 nan 8.250 nan 0.000 0.442 28 M N 0.437 120.179 119.600 0.236 0.000 2.267 28 M HA -0.152 4.334 4.480 0.010 0.000 0.263 28 M C 2.246 178.634 176.300 0.147 0.000 1.063 28 M CA 1.534 56.979 55.300 0.242 0.000 1.090 28 M CB -0.485 32.186 32.600 0.119 0.000 1.392 28 M HN 0.096 nan 8.290 nan 0.000 0.422 29 A N 0.066 122.940 122.820 0.090 0.000 2.067 29 A HA 0.031 4.357 4.320 0.010 0.000 0.219 29 A C 2.106 179.704 177.584 0.024 0.000 1.158 29 A CA 1.640 53.706 52.037 0.049 0.000 0.661 29 A CB -0.830 18.190 19.000 0.034 0.000 0.801 29 A HN 0.564 nan 8.150 nan 0.000 0.452 30 G N -1.491 107.314 108.800 0.008 0.000 3.453 30 G HA2 0.305 4.271 3.960 0.010 0.000 0.263 30 G HA3 0.305 4.271 3.960 0.010 0.000 0.263 30 G C -0.102 174.725 174.900 -0.121 0.000 1.060 30 G CA 0.066 45.139 45.100 -0.045 0.000 0.793 30 G HN 0.321 nan 8.290 nan 0.000 0.532 31 N N 1.067 119.686 118.700 -0.135 0.000 2.599 31 N HA 0.100 4.846 4.740 0.010 0.000 0.283 31 N C -0.601 174.870 175.510 -0.065 0.000 1.160 31 N CA -0.491 52.398 53.050 -0.267 0.000 0.869 31 N CB 1.718 39.676 38.487 -0.882 0.000 1.448 31 N HN 0.056 nan 8.380 nan 0.000 0.535 32 D N 0.701 121.090 120.400 -0.019 0.000 2.328 32 D HA 0.037 4.684 4.640 0.010 0.000 0.221 32 D C 0.019 176.364 176.300 0.075 0.000 1.072 32 D CA -0.199 53.830 54.000 0.049 0.000 0.850 32 D CB -0.128 40.689 40.800 0.029 0.000 0.922 32 D HN 0.467 nan 8.370 nan 0.000 0.516 33 D N 0.912 121.358 120.400 0.076 0.000 2.487 33 D HA 0.005 4.651 4.640 0.010 0.000 0.243 33 D C -1.460 174.944 176.300 0.173 0.000 1.154 33 D CA -1.219 52.849 54.000 0.114 0.000 0.876 33 D CB 1.431 42.303 40.800 0.121 0.000 1.161 33 D HN -0.124 nan 8.370 nan 0.000 0.478 34 P HA -0.143 nan 4.420 nan 0.000 0.217 34 P C 0.823 178.215 177.300 0.153 0.000 1.150 34 P CA 1.111 64.285 63.100 0.124 0.000 0.832 34 P CB 0.048 31.804 31.700 0.094 0.000 0.787 35 H N -1.321 117.797 119.070 0.080 0.000 2.321 35 H HA -0.145 4.418 4.556 0.012 0.000 0.300 35 H C 1.799 177.176 175.328 0.082 0.000 1.087 35 H CA 1.531 57.619 56.048 0.067 0.000 1.319 35 H CB -1.097 28.705 29.762 0.066 0.000 1.379 35 H HN -0.007 nan 8.280 nan 0.000 0.501 36 F N 0.898 120.836 119.950 -0.020 0.000 2.126 36 F HA -0.238 4.289 4.527 0.001 0.000 0.299 36 F C 2.304 178.060 175.800 -0.074 0.000 1.096 36 F CA 1.655 59.611 58.000 -0.074 0.000 1.255 36 F CB -0.139 38.856 39.000 -0.007 0.000 0.997 36 F HN 0.206 nan 8.300 nan 0.000 0.479 37 Q N -0.176 119.668 119.800 0.072 0.000 2.084 37 Q HA -0.150 4.197 4.340 0.010 0.000 0.202 37 Q C 2.247 178.165 176.000 -0.136 0.000 0.978 37 Q CA 2.159 57.953 55.803 -0.013 0.000 0.844 37 Q CB -0.969 27.817 28.738 0.079 0.000 0.898 37 Q HN 0.412 nan 8.270 nan 0.000 0.426 38 T N 1.096 115.582 114.554 -0.114 0.000 2.708 38 T HA -0.115 4.241 4.350 0.010 0.000 0.266 38 T C 1.917 176.492 174.700 -0.207 0.000 1.037 38 T CA 1.141 63.166 62.100 -0.125 0.000 1.146 38 T CB -0.100 68.725 68.868 -0.071 0.000 0.865 38 T HN 0.275 nan 8.240 nan 0.000 0.435 39 R N 0.955 121.256 120.500 -0.332 0.000 2.081 39 R HA 0.042 4.388 4.340 0.010 0.000 0.235 39 R C 2.867 178.968 176.300 -0.332 0.000 1.131 39 R CA 1.246 57.141 56.100 -0.342 0.000 0.960 39 R CB -0.536 29.511 30.300 -0.423 0.000 0.856 39 R HN 0.363 nan 8.270 nan 0.000 0.436 40 A N 0.635 123.170 122.820 -0.475 0.000 1.908 40 A HA -0.181 4.145 4.320 0.010 0.000 0.218 40 A C 2.193 179.646 177.584 -0.218 0.000 1.181 40 A CA 2.084 53.871 52.037 -0.417 0.000 0.627 40 A CB -0.893 17.782 19.000 -0.540 0.000 0.818 40 A HN 0.298 nan 8.150 nan 0.000 0.445 41 T N -0.285 114.164 114.554 -0.176 0.000 2.708 41 T HA -0.133 4.223 4.350 0.010 0.000 0.266 41 T C 1.889 176.534 174.700 -0.092 0.000 1.037 41 T CA 1.595 63.632 62.100 -0.105 0.000 1.146 41 T CB -0.550 68.271 68.868 -0.079 0.000 0.865 41 T HN 0.162 nan 8.240 nan 0.000 0.435 42 V N 1.407 121.257 119.914 -0.106 0.000 2.255 42 V HA -0.181 3.945 4.120 0.010 0.000 0.247 42 V C 2.403 178.450 176.094 -0.079 0.000 1.051 42 V CA 1.664 63.913 62.300 -0.085 0.000 1.018 42 V CB -0.629 31.139 31.823 -0.093 0.000 0.641 42 V HN 0.477 nan 8.190 nan 0.000 0.445 43 I N -0.336 120.175 120.570 -0.099 0.000 2.202 43 I HA -0.262 3.914 4.170 0.010 0.000 0.242 43 I C 2.572 178.653 176.117 -0.059 0.000 1.091 43 I CA 1.891 63.143 61.300 -0.079 0.000 1.368 43 I CB -0.441 37.500 38.000 -0.099 0.000 1.058 43 I HN 0.270 nan 8.210 nan 0.000 0.410 44 K N 1.113 121.473 120.400 -0.067 0.000 2.074 44 K HA -0.292 4.035 4.320 0.010 0.000 0.209 44 K C 2.055 178.636 176.600 -0.031 0.000 1.048 44 K CA 1.970 58.231 56.287 -0.043 0.000 0.926 44 K CB -0.040 32.433 32.500 -0.045 0.000 0.713 44 K HN 0.111 nan 8.250 nan 0.000 0.444 45 E N 0.597 120.775 120.200 -0.038 0.000 2.051 45 E HA -0.210 4.146 4.350 0.010 0.000 0.192 45 E C 2.005 178.589 176.600 -0.026 0.000 0.991 45 E CA 1.794 58.176 56.400 -0.030 0.000 0.799 45 E CB 0.050 29.730 29.700 -0.033 0.000 0.748 45 E HN 0.411 nan 8.360 nan 0.000 0.449 46 Q N -0.378 119.404 119.800 -0.030 0.000 2.050 46 Q HA -0.105 4.241 4.340 0.010 0.000 0.202 46 Q C 2.283 178.273 176.000 -0.017 0.000 0.980 46 Q CA 1.318 57.105 55.803 -0.027 0.000 0.840 46 Q CB -0.139 28.581 28.738 -0.030 0.000 0.898 46 Q HN 0.164 nan 8.270 nan 0.000 0.424 47 R N 0.442 120.935 120.500 -0.011 0.000 2.092 47 R HA -0.031 4.315 4.340 0.010 0.000 0.231 47 R C 2.192 178.502 176.300 0.016 0.000 1.119 47 R CA 1.184 57.288 56.100 0.008 0.000 0.970 47 R CB -0.570 29.736 30.300 0.010 0.000 0.864 47 R HN 0.242 nan 8.270 nan 0.000 0.440 48 A N 1.674 124.497 122.820 0.006 0.000 1.898 48 A HA -0.147 4.180 4.320 0.010 0.000 0.216 48 A C 2.010 179.599 177.584 0.009 0.000 1.181 48 A CA 1.140 53.183 52.037 0.011 0.000 0.620 48 A CB -0.190 18.811 19.000 0.002 0.000 0.819 48 A HN 0.123 nan 8.150 nan 0.000 0.442 49 E N -0.052 120.146 120.200 -0.004 0.000 2.153 49 E HA -0.118 4.238 4.350 0.010 0.000 0.194 49 E C 2.015 178.609 176.600 -0.011 0.000 0.988 49 E CA 0.747 57.142 56.400 -0.008 0.000 0.811 49 E CB -0.370 29.317 29.700 -0.021 0.000 0.746 49 E HN 0.668 nan 8.360 nan 0.000 0.466 50 L N 0.245 121.454 121.223 -0.023 0.000 2.056 50 L HA -0.131 4.216 4.340 0.010 0.000 0.207 50 L C 2.480 179.321 176.870 -0.048 0.000 1.078 50 L CA 1.023 55.821 54.840 -0.069 0.000 0.749 50 L CB -0.430 41.612 42.059 -0.027 0.000 0.901 50 L HN 0.058 nan 8.230 nan 0.000 0.433 51 A N 0.199 123.061 122.820 0.069 0.000 1.892 51 A HA -0.278 4.049 4.320 0.010 0.000 0.218 51 A C 2.284 179.917 177.584 0.082 0.000 1.188 51 A CA 2.024 54.137 52.037 0.128 0.000 0.631 51 A CB -0.424 18.630 19.000 0.088 0.000 0.822 51 A HN 0.335 nan 8.150 nan 0.000 0.447 52 K N -1.670 118.756 120.400 0.043 0.000 2.057 52 K HA -0.205 4.121 4.320 0.010 0.000 0.207 52 K C 2.116 178.742 176.600 0.044 0.000 1.049 52 K CA 1.699 58.005 56.287 0.032 0.000 0.931 52 K CB -0.344 32.166 32.500 0.017 0.000 0.714 52 K HN 0.747 nan 8.250 nan 0.000 0.440 53 H N 0.585 119.612 119.070 -0.071 0.000 2.353 53 H HA -0.112 4.450 4.556 0.009 0.000 0.300 53 H C 1.953 177.254 175.328 -0.045 0.000 1.090 53 H CA 1.794 57.788 56.048 -0.089 0.000 1.327 53 H CB 0.020 29.671 29.762 -0.186 0.000 1.383 53 H HN 0.269 nan 8.280 nan 0.000 0.508 54 H N -0.784 118.279 119.070 -0.010 0.000 2.387 54 H HA -0.092 4.470 4.556 0.010 0.000 0.299 54 H C 2.576 177.873 175.328 -0.053 0.000 1.090 54 H CA 1.480 57.494 56.048 -0.057 0.000 1.332 54 H CB -0.450 29.311 29.762 -0.001 0.000 1.386 54 H HN 0.287 nan 8.280 nan 0.000 0.516 55 V N 0.299 120.272 119.914 0.099 0.000 2.358 55 V HA -0.211 3.915 4.120 0.010 0.000 0.246 55 V C 2.733 178.899 176.094 0.119 0.000 1.047 55 V CA 1.821 64.173 62.300 0.088 0.000 1.035 55 V CB -0.585 31.270 31.823 0.052 0.000 0.658 55 V HN 0.383 nan 8.190 nan 0.000 0.452 56 S N -0.348 115.394 115.700 0.070 0.000 2.368 56 S HA -0.167 4.309 4.470 0.010 0.000 0.225 56 S C 1.989 176.688 174.600 0.165 0.000 1.030 56 S CA 1.853 60.141 58.200 0.147 0.000 0.999 56 S CB -0.186 63.065 63.200 0.084 0.000 0.844 56 S HN 0.329 nan 8.310 nan 0.000 0.459 57 V N 2.161 122.066 119.914 -0.015 0.000 2.343 57 V HA -0.138 3.988 4.120 0.010 0.000 0.247 57 V C 2.404 178.532 176.094 0.057 0.000 1.051 57 V CA 1.752 64.051 62.300 -0.001 0.000 1.036 57 V CB -0.714 31.059 31.823 -0.083 0.000 0.654 57 V HN 0.473 nan 8.190 nan 0.000 0.451 58 L N -1.452 119.813 121.223 0.069 0.000 2.012 58 L HA -0.249 4.097 4.340 0.010 0.000 0.210 58 L C 2.341 179.368 176.870 0.262 0.000 1.073 58 L CA 2.420 57.268 54.840 0.014 0.000 0.748 58 L CB -0.573 41.513 42.059 0.046 0.000 0.891 58 L HN 0.557 nan 8.230 nan 0.000 0.431 59 W N 0.843 122.307 121.300 0.273 0.000 2.381 59 W HA -0.199 4.467 4.660 0.011 0.000 0.301 59 W C 2.877 179.620 176.519 0.373 0.000 1.205 59 W CA 1.675 59.297 57.345 0.462 0.000 1.285 59 W CB -0.222 29.419 29.460 0.301 0.000 1.133 59 W HN 0.236 nan 8.180 nan 0.000 0.521 60 S N -1.257 114.535 115.700 0.153 0.000 2.421 60 S HA -0.059 4.418 4.470 0.010 0.000 0.224 60 S C 1.219 175.788 174.600 -0.053 0.000 1.035 60 S CA 1.316 59.460 58.200 -0.093 0.000 0.953 60 S CB -0.320 62.871 63.200 -0.016 0.000 0.810 60 S HN 0.143 nan 8.310 nan 0.000 0.497 61 D N -0.670 119.704 120.400 -0.044 0.000 2.422 61 D HA 0.213 4.859 4.640 0.010 0.000 0.218 61 D C 1.294 177.424 176.300 -0.283 0.000 1.047 61 D CA 0.402 54.350 54.000 -0.087 0.000 0.885 61 D CB -0.154 40.670 40.800 0.039 0.000 1.035 61 D HN 0.488 nan 8.370 nan 0.000 0.502 62 Y N 0.365 120.311 120.300 -0.591 0.000 2.284 62 Y HA 0.239 4.797 4.550 0.013 0.000 0.293 62 Y C 0.157 175.778 175.900 -0.465 0.000 1.140 62 Y CA 0.026 57.650 58.100 -0.793 0.000 1.153 62 Y CB -0.132 37.639 38.460 -1.149 0.000 1.114 62 Y HN -0.296 nan 8.280 nan 0.000 0.521 63 F N 3.126 122.903 119.950 -0.289 0.000 2.518 63 F HA 0.193 4.725 4.527 0.009 0.000 0.359 63 F C 0.381 175.983 175.800 -0.330 0.000 1.118 63 F CA 0.098 57.870 58.000 -0.381 0.000 1.287 63 F CB 0.391 39.195 39.000 -0.327 0.000 1.132 63 F HN -0.094 nan 8.300 nan 0.000 0.587 64 K N 3.576 123.909 120.400 -0.112 0.000 2.350 64 K HA 0.333 4.659 4.320 0.010 0.000 0.241 64 K C -1.967 174.457 176.600 -0.294 0.000 0.994 64 K CA -1.981 54.177 56.287 -0.215 0.000 0.839 64 K CB 1.220 33.516 32.500 -0.340 0.000 1.244 64 K HN 0.064 nan 8.250 nan 0.000 0.443 65 P HA -0.141 nan 4.420 nan 0.000 0.216 65 P C -1.457 175.804 177.300 -0.065 0.000 1.154 65 P CA 1.660 64.822 63.100 0.104 0.000 0.865 65 P CB -0.604 31.135 31.700 0.065 0.000 0.789 66 P HA -0.155 nan 4.420 nan 0.000 0.222 66 P C 1.003 178.175 177.300 -0.213 0.000 1.147 66 P CA 1.589 64.551 63.100 -0.231 0.000 0.790 66 P CB -0.548 30.969 31.700 -0.306 0.000 0.780 67 H N -1.489 117.475 119.070 -0.177 0.000 2.395 67 H HA 0.056 4.620 4.556 0.012 0.000 0.299 67 H C 1.802 177.038 175.328 -0.153 0.000 1.070 67 H CA 0.785 56.744 56.048 -0.148 0.000 1.356 67 H CB -0.679 28.931 29.762 -0.254 0.000 1.401 67 H HN 0.128 nan 8.280 nan 0.000 0.524 68 F N 0.989 120.988 119.950 0.082 0.000 2.325 68 F HA -0.072 4.461 4.527 0.010 0.000 0.299 68 F C 2.330 178.107 175.800 -0.038 0.000 1.090 68 F CA 0.490 58.451 58.000 -0.066 0.000 1.392 68 F CB 0.103 38.995 39.000 -0.179 0.000 1.053 68 F HN 0.183 nan 8.300 nan 0.000 0.521 69 E N 0.782 121.056 120.200 0.123 0.000 2.028 69 E HA -0.243 4.113 4.350 0.010 0.000 0.191 69 E C 2.130 178.721 176.600 -0.014 0.000 0.988 69 E CA 1.160 57.587 56.400 0.045 0.000 0.799 69 E CB -0.134 29.568 29.700 0.004 0.000 0.755 69 E HN 0.317 nan 8.360 nan 0.000 0.447 70 K N -0.128 120.237 120.400 -0.058 0.000 2.057 70 K HA -0.114 4.213 4.320 0.010 0.000 0.206 70 K C 0.022 176.375 176.600 -0.412 0.000 1.050 70 K CA 1.001 57.139 56.287 -0.250 0.000 0.935 70 K CB 0.112 32.426 32.500 -0.310 0.000 0.715 70 K HN 0.025 nan 8.250 nan 0.000 0.439 71 Y N 0.687 120.987 120.300 0.000 0.000 2.842 71 Y HA 0.250 4.807 4.550 0.012 0.000 0.334 71 Y C -1.953 173.948 175.900 0.002 0.000 1.019 71 Y CA -2.447 55.648 58.100 -0.009 0.000 1.258 71 Y CB 1.466 39.897 38.460 -0.048 0.000 1.106 71 Y HN 0.130 nan 8.280 nan 0.000 0.545 72 P HA -0.132 nan 4.420 nan 0.000 0.233 72 P C 0.829 178.174 177.300 0.076 0.000 1.167 72 P CA 1.044 64.189 63.100 0.075 0.000 0.770 72 P CB 0.520 32.249 31.700 0.048 0.000 0.837 73 E N -0.035 120.221 120.200 0.093 0.000 2.489 73 E HA -0.039 4.317 4.350 0.010 0.000 0.193 73 E C 1.678 178.318 176.600 0.067 0.000 1.057 73 E CA -0.001 56.446 56.400 0.079 0.000 0.866 73 E CB -0.868 28.881 29.700 0.082 0.000 0.916 73 E HN 0.131 nan 8.360 nan 0.000 0.500 74 L N 1.833 123.096 121.223 0.067 0.000 1.994 74 L HA -0.157 4.189 4.340 0.010 0.000 0.208 74 L C 2.251 179.169 176.870 0.080 0.000 1.071 74 L CA 1.890 56.747 54.840 0.028 0.000 0.745 74 L CB -0.914 41.140 42.059 -0.008 0.000 0.892 74 L HN 0.113 nan 8.230 nan 0.000 0.431 75 H N -0.823 118.336 119.070 0.148 0.000 2.289 75 H HA -0.236 4.326 4.556 0.010 0.000 0.294 75 H C 2.229 177.459 175.328 -0.163 0.000 1.095 75 H CA 2.034 58.096 56.048 0.023 0.000 1.256 75 H CB -0.397 29.387 29.762 0.038 0.000 1.359 75 H HN 0.406 nan 8.280 nan 0.000 0.487 76 Q N 0.625 120.451 119.800 0.045 0.000 2.167 76 Q HA -0.070 4.277 4.340 0.010 0.000 0.202 76 Q C 2.381 178.319 176.000 -0.102 0.000 0.970 76 Q CA 0.766 56.540 55.803 -0.048 0.000 0.855 76 Q CB -0.442 28.292 28.738 -0.006 0.000 0.911 76 Q HN 0.352 nan 8.270 nan 0.000 0.438 77 L N -0.773 120.416 121.223 -0.058 0.000 2.046 77 L HA -0.098 4.248 4.340 0.010 0.000 0.208 77 L C 1.952 178.725 176.870 -0.161 0.000 1.077 77 L CA 1.572 56.376 54.840 -0.060 0.000 0.747 77 L CB -0.689 41.378 42.059 0.013 0.000 0.896 77 L HN 0.125 nan 8.230 nan 0.000 0.432 78 V N 0.344 120.142 119.914 -0.193 0.000 2.358 78 V HA -0.263 3.863 4.120 0.010 0.000 0.246 78 V C 2.549 178.425 176.094 -0.363 0.000 1.047 78 V CA 1.964 64.102 62.300 -0.270 0.000 1.035 78 V CB -0.954 30.628 31.823 -0.403 0.000 0.658 78 V HN 0.634 nan 8.190 nan 0.000 0.452 79 N N 0.237 118.692 118.700 -0.408 0.000 2.120 79 N HA -0.201 4.546 4.740 0.010 0.000 0.188 79 N C 1.521 176.840 175.510 -0.317 0.000 1.024 79 N CA 1.783 54.613 53.050 -0.367 0.000 0.852 79 N CB -0.095 38.200 38.487 -0.320 0.000 1.003 79 N HN 0.433 nan 8.380 nan 0.000 0.424 80 D N -0.157 120.031 120.400 -0.354 0.000 2.149 80 D HA -0.099 4.548 4.640 0.010 0.000 0.198 80 D C 1.697 177.559 176.300 -0.730 0.000 0.990 80 D CA 1.151 54.835 54.000 -0.527 0.000 0.839 80 D CB -0.602 39.813 40.800 -0.642 0.000 0.948 80 D HN 0.316 nan 8.370 nan 0.000 0.460 81 T N 0.901 115.088 114.554 -0.612 0.000 2.746 81 T HA -0.054 4.302 4.350 0.010 0.000 0.267 81 T C 2.213 176.787 174.700 -0.210 0.000 1.039 81 T CA 0.533 62.410 62.100 -0.372 0.000 1.142 81 T CB -0.218 68.564 68.868 -0.144 0.000 0.866 81 T HN 0.137 nan 8.240 nan 0.000 0.444 82 L N 0.306 121.405 121.223 -0.207 0.000 2.093 82 L HA -0.053 4.293 4.340 0.010 0.000 0.208 82 L C 2.627 179.424 176.870 -0.122 0.000 1.085 82 L CA 1.317 56.074 54.840 -0.138 0.000 0.755 82 L CB -0.414 41.554 42.059 -0.153 0.000 0.904 82 L HN 0.208 nan 8.230 nan 0.000 0.435 83 K N -0.042 120.262 120.400 -0.161 0.000 2.155 83 K HA -0.062 4.264 4.320 0.010 0.000 0.203 83 K C 2.237 178.786 176.600 -0.085 0.000 1.052 83 K CA 1.064 57.280 56.287 -0.117 0.000 0.948 83 K CB -0.142 32.280 32.500 -0.130 0.000 0.728 83 K HN 0.253 nan 8.250 nan 0.000 0.448 84 A N 1.416 124.169 122.820 -0.112 0.000 1.902 84 A HA -0.127 4.199 4.320 0.010 0.000 0.217 84 A C 2.087 179.677 177.584 0.010 0.000 1.181 84 A CA 1.195 53.225 52.037 -0.011 0.000 0.623 84 A CB -0.577 18.464 19.000 0.068 0.000 0.818 84 A HN 0.140 nan 8.150 nan 0.000 0.443 85 L N -0.405 120.812 121.223 -0.010 0.000 2.046 85 L HA -0.176 4.170 4.340 0.010 0.000 0.208 85 L C 2.874 179.741 176.870 -0.005 0.000 1.077 85 L CA 1.518 56.359 54.840 0.003 0.000 0.747 85 L CB -0.487 41.573 42.059 0.001 0.000 0.896 85 L HN 0.318 nan 8.230 nan 0.000 0.432 86 S N -0.049 115.639 115.700 -0.021 0.000 2.370 86 S HA -0.219 4.257 4.470 0.010 0.000 0.226 86 S C 2.192 176.786 174.600 -0.011 0.000 1.033 86 S CA 1.281 59.470 58.200 -0.019 0.000 1.011 86 S CB -0.384 62.798 63.200 -0.030 0.000 0.852 86 S HN 0.514 nan 8.310 nan 0.000 0.457 87 A N 1.610 124.426 122.820 -0.007 0.000 1.902 87 A HA 0.118 4.444 4.320 0.010 0.000 0.217 87 A C 2.384 179.973 177.584 0.009 0.000 1.181 87 A CA 1.689 53.728 52.037 0.003 0.000 0.623 87 A CB -1.132 17.875 19.000 0.011 0.000 0.818 87 A HN 0.521 nan 8.150 nan 0.000 0.443 88 A N 0.898 123.727 122.820 0.015 0.000 1.940 88 A HA -0.203 4.123 4.320 0.010 0.000 0.219 88 A C 2.088 179.676 177.584 0.006 0.000 1.176 88 A CA 2.111 54.157 52.037 0.016 0.000 0.631 88 A CB -0.527 18.487 19.000 0.023 0.000 0.814 88 A HN 0.738 nan 8.150 nan 0.000 0.446 89 K N -0.802 119.599 120.400 0.001 0.000 2.288 89 K HA 0.068 4.395 4.320 0.010 0.000 0.201 89 K C 1.484 178.079 176.600 -0.008 0.000 1.048 89 K CA 1.283 57.567 56.287 -0.006 0.000 0.956 89 K CB -0.480 32.014 32.500 -0.009 0.000 0.746 89 K HN 0.230 nan 8.250 nan 0.000 0.461 90 G N 0.494 109.291 108.800 -0.005 0.000 2.985 90 G HA2 -0.008 3.958 3.960 0.010 0.000 0.209 90 G HA3 -0.008 3.958 3.960 0.010 0.000 0.209 90 G C -0.155 174.743 174.900 -0.002 0.000 1.165 90 G CA -0.080 45.017 45.100 -0.005 0.000 0.776 90 G HN 0.323 nan 8.290 nan 0.000 0.541 91 S N -1.098 114.602 115.700 0.001 0.000 2.570 91 S HA 0.494 4.971 4.470 0.010 0.000 0.286 91 S C 0.529 175.133 174.600 0.006 0.000 1.099 91 S CA -0.752 57.450 58.200 0.005 0.000 0.913 91 S CB 1.753 64.958 63.200 0.009 0.000 1.085 91 S HN 0.094 nan 8.310 nan 0.000 0.480 92 K N 0.831 121.237 120.400 0.009 0.000 2.367 92 K HA 0.140 4.466 4.320 0.010 0.000 0.194 92 K C -0.442 176.169 176.600 0.019 0.000 1.027 92 K CA -0.074 56.221 56.287 0.014 0.000 1.075 92 K CB 0.115 32.626 32.500 0.019 0.000 0.845 92 K HN 0.510 nan 8.250 nan 0.000 0.529 93 D N 1.878 122.288 120.400 0.017 0.000 2.338 93 D HA 0.051 4.698 4.640 0.010 0.000 0.255 93 D C -1.888 174.423 176.300 0.019 0.000 1.237 93 D CA -2.429 51.581 54.000 0.018 0.000 0.883 93 D CB 1.473 42.282 40.800 0.016 0.000 1.087 93 D HN -0.147 nan 8.370 nan 0.000 0.485 94 P HA -0.125 nan 4.420 nan 0.000 0.221 94 P C 0.936 178.246 177.300 0.018 0.000 1.145 94 P CA 1.062 64.174 63.100 0.020 0.000 0.795 94 P CB 0.144 31.857 31.700 0.020 0.000 0.775 95 A N -0.143 122.686 122.820 0.016 0.000 1.972 95 A HA -0.198 4.128 4.320 0.010 0.000 0.219 95 A C 2.278 179.874 177.584 0.020 0.000 1.169 95 A CA 2.453 54.498 52.037 0.014 0.000 0.635 95 A CB -1.905 17.102 19.000 0.011 0.000 0.810 95 A HN 0.364 nan 8.150 nan 0.000 0.446 96 T N -2.656 111.912 114.554 0.024 0.000 2.777 96 T HA 0.011 4.367 4.350 0.010 0.000 0.266 96 T C 1.963 176.687 174.700 0.039 0.000 1.040 96 T CA 1.648 63.767 62.100 0.033 0.000 1.141 96 T CB -1.071 67.813 68.868 0.028 0.000 0.868 96 T HN 0.414 nan 8.240 nan 0.000 0.444 97 G N 1.110 109.928 108.800 0.031 0.000 2.446 97 G HA2 -0.286 3.680 3.960 0.010 0.000 0.217 97 G HA3 -0.286 3.680 3.960 0.010 0.000 0.217 97 G C 1.664 176.585 174.900 0.035 0.000 1.168 97 G CA 1.188 46.307 45.100 0.032 0.000 0.771 97 G HN 0.569 nan 8.290 nan 0.000 0.551 98 Q N 0.610 120.425 119.800 0.025 0.000 2.084 98 Q HA -0.027 4.319 4.340 0.010 0.000 0.202 98 Q C 2.393 178.401 176.000 0.013 0.000 0.978 98 Q CA 1.900 57.712 55.803 0.016 0.000 0.844 98 Q CB -0.374 28.367 28.738 0.005 0.000 0.898 98 Q HN 0.538 nan 8.270 nan 0.000 0.426 99 K N -0.752 119.661 120.400 0.022 0.000 2.063 99 K HA -0.155 4.171 4.320 0.010 0.000 0.208 99 K C 1.857 178.521 176.600 0.107 0.000 1.048 99 K CA 1.306 57.604 56.287 0.018 0.000 0.928 99 K CB -0.303 32.232 32.500 0.058 0.000 0.713 99 K HN 0.266 nan 8.250 nan 0.000 0.442 100 A N 1.338 124.246 122.820 0.147 0.000 1.902 100 A HA -0.131 4.195 4.320 0.010 0.000 0.217 100 A C 2.129 179.797 177.584 0.140 0.000 1.181 100 A CA 1.301 53.447 52.037 0.182 0.000 0.623 100 A CB -0.577 18.483 19.000 0.101 0.000 0.818 100 A HN 0.324 nan 8.150 nan 0.000 0.443 101 L N -0.488 120.781 121.223 0.077 0.000 2.083 101 L HA -0.192 4.154 4.340 0.010 0.000 0.209 101 L C 1.965 178.858 176.870 0.039 0.000 1.083 101 L CA 1.339 56.212 54.840 0.054 0.000 0.752 101 L CB -0.558 41.521 42.059 0.033 0.000 0.899 101 L HN 0.293 nan 8.230 nan 0.000 0.433 102 D N -0.909 119.488 120.400 -0.005 0.000 2.144 102 D HA -0.174 4.472 4.640 0.010 0.000 0.200 102 D C 2.109 178.362 176.300 -0.079 0.000 0.978 102 D CA 1.312 55.266 54.000 -0.077 0.000 0.833 102 D CB -0.157 40.536 40.800 -0.177 0.000 0.961 102 D HN 0.329 nan 8.370 nan 0.000 0.470 103 Y N 0.816 121.122 120.300 0.010 0.000 2.145 103 Y HA -0.109 4.447 4.550 0.010 0.000 0.286 103 Y C 2.471 178.378 175.900 0.012 0.000 1.145 103 Y CA 0.536 58.639 58.100 0.006 0.000 1.148 103 Y CB -0.150 38.308 38.460 -0.004 0.000 0.981 103 Y HN -0.083 nan 8.280 nan 0.000 0.507 104 I N -0.424 120.255 120.570 0.182 0.000 2.208 104 I HA -0.362 3.814 4.170 0.010 0.000 0.245 104 I C 2.599 178.770 176.117 0.090 0.000 1.097 104 I CA 1.125 62.491 61.300 0.110 0.000 1.363 104 I CB -0.585 37.462 38.000 0.079 0.000 1.051 104 I HN 0.204 nan 8.210 nan 0.000 0.413 105 A N 0.211 123.077 122.820 0.076 0.000 1.948 105 A HA -0.290 4.036 4.320 0.010 0.000 0.220 105 A C 2.254 179.887 177.584 0.081 0.000 1.177 105 A CA 1.791 53.870 52.037 0.070 0.000 0.636 105 A CB -0.613 18.412 19.000 0.043 0.000 0.815 105 A HN 0.522 nan 8.150 nan 0.000 0.449 106 Q N -0.670 119.176 119.800 0.076 0.000 2.119 106 Q HA -0.060 4.286 4.340 0.010 0.000 0.201 106 Q C 2.024 178.071 176.000 0.077 0.000 0.972 106 Q CA 1.422 57.270 55.803 0.075 0.000 0.847 106 Q CB -0.299 28.489 28.738 0.083 0.000 0.903 106 Q HN 0.760 nan 8.270 nan 0.000 0.433 107 I N 1.119 121.745 120.570 0.092 0.000 2.315 107 I HA -0.252 3.924 4.170 0.010 0.000 0.248 107 I C 2.299 178.501 176.117 0.142 0.000 1.117 107 I CA 1.052 62.413 61.300 0.102 0.000 1.404 107 I CB -0.356 37.718 38.000 0.123 0.000 1.071 107 I HN 0.284 nan 8.210 nan 0.000 0.419 108 D N 1.459 121.934 120.400 0.125 0.000 2.117 108 D HA -0.234 4.413 4.640 0.010 0.000 0.198 108 D C 2.125 178.603 176.300 0.296 0.000 0.982 108 D CA 1.259 55.361 54.000 0.170 0.000 0.828 108 D CB 0.135 41.043 40.800 0.179 0.000 0.967 108 D HN 0.263 nan 8.370 nan 0.000 0.464 109 K N 0.419 120.952 120.400 0.221 0.000 2.002 109 K HA -0.138 4.189 4.320 0.010 0.000 0.209 109 K C 2.539 179.236 176.600 0.162 0.000 1.048 109 K CA 0.978 57.391 56.287 0.211 0.000 0.930 109 K CB -0.143 32.438 32.500 0.135 0.000 0.714 109 K HN 0.161 nan 8.250 nan 0.000 0.438 110 I N 0.564 121.160 120.570 0.043 0.000 2.163 110 I HA -0.299 3.877 4.170 0.010 0.000 0.243 110 I C 2.298 178.408 176.117 -0.011 0.000 1.085 110 I CA 1.326 62.520 61.300 -0.177 0.000 1.347 110 I CB -0.393 37.329 38.000 -0.464 0.000 1.044 110 I HN 0.196 nan 8.210 nan 0.000 0.408 111 F N 0.933 120.881 119.950 -0.003 0.000 2.063 111 F HA -0.296 4.239 4.527 0.013 0.000 0.298 111 F C 2.158 177.799 175.800 -0.265 0.000 1.109 111 F CA 1.872 59.757 58.000 -0.191 0.000 1.212 111 F CB -0.599 38.098 39.000 -0.505 0.000 0.973 111 F HN 0.003 nan 8.300 nan 0.000 0.480 112 W N 0.822 122.169 121.300 0.078 0.000 2.402 112 W HA -0.092 4.572 4.660 0.007 0.000 0.286 112 W C 2.423 178.912 176.519 -0.050 0.000 1.221 112 W CA 1.152 58.483 57.345 -0.024 0.000 1.257 112 W CB -0.481 29.034 29.460 0.092 0.000 1.120 112 W HN 0.074 nan 8.180 nan 0.000 0.551 113 E N -0.384 119.932 120.200 0.194 0.000 2.085 113 E HA -0.244 4.112 4.350 0.010 0.000 0.194 113 E C 2.148 178.819 176.600 0.118 0.000 0.994 113 E CA 2.111 58.611 56.400 0.166 0.000 0.801 113 E CB -0.553 29.278 29.700 0.218 0.000 0.743 113 E HN 0.293 nan 8.360 nan 0.000 0.453 114 T N -0.783 113.787 114.554 0.026 0.000 3.072 114 T HA -0.013 4.343 4.350 0.010 0.000 0.266 114 T C 1.522 176.192 174.700 -0.050 0.000 1.127 114 T CA 0.505 62.610 62.100 0.008 0.000 1.107 114 T CB 0.101 68.868 68.868 -0.169 0.000 0.910 114 T HN -0.065 nan 8.240 nan 0.000 0.513 115 K N 0.742 121.065 120.400 -0.130 0.000 2.361 115 K HA 0.241 4.568 4.320 0.010 0.000 0.196 115 K C 1.195 177.825 176.600 0.051 0.000 1.039 115 K CA 0.072 56.315 56.287 -0.073 0.000 1.001 115 K CB 0.143 32.571 32.500 -0.120 0.000 0.795 115 K HN 0.471 nan 8.250 nan 0.000 0.495 116 K N 0.000 120.448 120.400 0.080 0.000 2.780 116 K HA 0.000 4.326 4.320 0.010 0.000 0.191 116 K CA 0.000 56.338 56.287 0.085 0.000 0.838 116 K CB 0.000 32.558 32.500 0.097 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543