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 1j80_1_B DATA FIRST_RESID 24 DATA SEQUENCE NYcNQMMKSR NLTKDRcKPV NTFVHESLAD VQAVcSQKNV AcKNGQTNcY DATA SEQUENCE QSYSTMSITD cRETGSSKYP NcAYKTTQAN KHIIVAcEGN PYVPVHFDAS DATA SEQUENCE V 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.553 175.510 0.072 0.000 1.280 24 N CA 0.000 53.095 53.050 0.075 0.000 0.885 24 N CB 0.000 38.537 38.487 0.084 0.000 1.341 25 Y N 3.147 123.443 120.300 -0.007 0.000 2.151 25 Y HA -0.229 4.308 4.550 -0.022 0.000 0.284 25 Y C 2.142 178.004 175.900 -0.063 0.000 1.166 25 Y CA 2.212 60.285 58.100 -0.045 0.000 1.163 25 Y CB -0.175 38.260 38.460 -0.043 0.000 0.974 25 Y HN 0.675 nan 8.280 nan 0.000 0.511 26 c N 0.787 119.372 118.600 -0.026 0.000 2.453 26 c HA -0.162 4.395 4.570 -0.021 0.000 0.277 26 c C 2.611 176.595 174.090 -0.177 0.000 1.262 26 c CA 1.261 57.525 56.329 -0.108 0.000 1.718 26 c CB -1.299 41.277 42.510 0.109 0.000 2.031 26 c HN 0.643 nan 8.230 nan 0.000 0.480 27 N N 0.520 119.217 118.700 -0.005 0.000 2.120 27 N HA -0.149 4.578 4.740 -0.021 0.000 0.188 27 N C 1.811 177.282 175.510 -0.065 0.000 1.024 27 N CA 1.422 54.505 53.050 0.054 0.000 0.852 27 N CB -0.389 38.166 38.487 0.113 0.000 1.003 27 N HN 0.668 nan 8.380 nan 0.000 0.424 28 Q N 0.102 119.825 119.800 -0.128 0.000 2.016 28 Q HA -0.065 4.262 4.340 -0.021 0.000 0.200 28 Q C 2.036 177.883 176.000 -0.254 0.000 0.978 28 Q CA 1.307 57.013 55.803 -0.162 0.000 0.833 28 Q CB -0.101 28.544 28.738 -0.155 0.000 0.895 28 Q HN 0.175 nan 8.270 nan 0.000 0.427 29 M N -0.079 119.234 119.600 -0.478 0.000 2.117 29 M HA -0.125 4.343 4.480 -0.021 0.000 0.262 29 M C 1.864 177.992 176.300 -0.287 0.000 1.065 29 M CA 1.564 56.511 55.300 -0.588 0.000 1.114 29 M CB -0.064 31.745 32.600 -1.317 0.000 1.361 29 M HN 0.192 nan 8.290 nan 0.000 0.408 30 M N -0.769 118.711 119.600 -0.199 0.000 2.108 30 M HA -0.206 4.261 4.480 -0.021 0.000 0.261 30 M C 2.128 178.397 176.300 -0.052 0.000 1.066 30 M CA 1.570 56.822 55.300 -0.081 0.000 1.107 30 M CB -1.216 31.217 32.600 -0.278 0.000 1.356 30 M HN 0.159 nan 8.290 nan 0.000 0.406 31 K N 1.309 121.672 120.400 -0.062 0.000 1.984 31 K HA -0.098 4.209 4.320 -0.021 0.000 0.209 31 K C 2.115 178.698 176.600 -0.029 0.000 1.046 31 K CA 2.339 58.613 56.287 -0.021 0.000 0.934 31 K CB -0.748 31.741 32.500 -0.019 0.000 0.717 31 K HN 0.346 nan 8.250 nan 0.000 0.438 32 S N 0.119 115.782 115.700 -0.062 0.000 2.400 32 S HA -0.128 4.330 4.470 -0.021 0.000 0.232 32 S C 1.628 176.207 174.600 -0.035 0.000 1.025 32 S CA 0.773 58.941 58.200 -0.054 0.000 0.993 32 S CB -0.329 62.820 63.200 -0.084 0.000 0.808 32 S HN 0.200 nan 8.310 nan 0.000 0.478 33 R N 2.209 122.691 120.500 -0.029 0.000 2.325 33 R HA 0.192 4.519 4.340 -0.021 0.000 0.214 33 R C 0.824 177.132 176.300 0.013 0.000 0.961 33 R CA 0.476 56.580 56.100 0.006 0.000 1.086 33 R CB -1.886 28.450 30.300 0.060 0.000 1.037 33 R HN 0.845 nan 8.270 nan 0.000 0.493 34 N N 0.291 118.996 118.700 0.008 0.000 2.741 34 N HA -0.224 4.503 4.740 -0.021 0.000 0.251 34 N C 0.139 175.662 175.510 0.022 0.000 1.112 34 N CA 0.191 53.251 53.050 0.017 0.000 0.750 34 N CB -0.862 37.633 38.487 0.013 0.000 1.119 34 N HN 0.238 nan 8.380 nan 0.000 0.561 35 L N -0.154 121.081 121.223 0.020 0.000 2.209 35 L HA 0.057 4.384 4.340 -0.021 0.000 0.207 35 L C 1.987 178.885 176.870 0.046 0.000 1.094 35 L CA 1.824 56.673 54.840 0.016 0.000 0.790 35 L CB 0.115 42.169 42.059 -0.009 0.000 0.932 35 L HN 0.473 nan 8.230 nan 0.000 0.447 36 T N -5.566 109.032 114.554 0.073 0.000 3.252 36 T HA 0.162 4.499 4.350 -0.021 0.000 0.286 36 T C 1.222 176.030 174.700 0.180 0.000 1.013 36 T CA -0.432 61.758 62.100 0.149 0.000 0.914 36 T CB 0.267 69.259 68.868 0.206 0.000 1.131 36 T HN -0.017 nan 8.240 nan 0.000 0.529 37 K N 1.682 122.157 120.400 0.125 0.000 2.148 37 K HA -0.058 4.249 4.320 -0.021 0.000 0.204 37 K C 0.801 177.525 176.600 0.207 0.000 1.050 37 K CA 1.728 58.095 56.287 0.133 0.000 0.942 37 K CB 0.135 32.680 32.500 0.074 0.000 0.724 37 K HN 0.536 nan 8.250 nan 0.000 0.446 38 D N -0.985 119.502 120.400 0.146 0.000 2.513 38 D HA 0.064 4.692 4.640 -0.021 0.000 0.222 38 D C -0.168 175.976 176.300 -0.260 0.000 1.210 38 D CA -0.418 53.604 54.000 0.038 0.000 0.825 38 D CB 0.301 41.091 40.800 -0.016 0.000 1.037 38 D HN 0.145 nan 8.370 nan 0.000 0.506 39 R N -2.199 118.250 120.500 -0.086 0.000 2.979 39 R HA 0.514 4.842 4.340 -0.021 0.000 0.286 39 R C -1.879 174.523 176.300 0.170 0.000 0.972 39 R CA -0.868 55.114 56.100 -0.196 0.000 0.828 39 R CB 0.029 30.223 30.300 -0.177 0.000 1.368 39 R HN -0.063 nan 8.270 nan 0.000 0.511 40 c N 1.166 119.866 118.600 0.167 0.000 2.251 40 c HA 0.500 5.057 4.570 -0.021 0.000 0.323 40 c C -0.210 173.986 174.090 0.176 0.000 1.241 40 c CA -0.489 55.973 56.329 0.221 0.000 1.601 40 c CB 0.454 43.061 42.510 0.162 0.000 2.251 40 c HN 0.712 nan 8.230 nan 0.000 0.488 41 K N 4.335 124.876 120.400 0.234 0.000 2.349 41 K HA 0.166 4.474 4.320 -0.021 0.000 0.288 41 K C -1.593 175.154 176.600 0.245 0.000 1.058 41 K CA -0.973 55.413 56.287 0.165 0.000 0.953 41 K CB 0.891 33.447 32.500 0.092 0.000 0.997 41 K HN 0.324 nan 8.250 nan 0.000 0.477 42 P HA -0.185 nan 4.420 nan 0.000 0.215 42 P C -0.294 177.110 177.300 0.173 0.000 1.153 42 P CA 0.653 63.827 63.100 0.122 0.000 0.853 42 P CB 0.243 31.979 31.700 0.059 0.000 0.788 43 V N -1.930 118.057 119.914 0.121 0.000 3.048 43 V HA 0.673 4.781 4.120 -0.021 0.000 0.303 43 V C -2.026 174.048 176.094 -0.033 0.000 1.214 43 V CA -0.748 61.599 62.300 0.078 0.000 0.984 43 V CB 2.248 34.101 31.823 0.050 0.000 1.054 43 V HN -0.004 nan 8.190 nan 0.000 0.430 44 N N 1.887 120.511 118.700 -0.126 0.000 2.635 44 N HA 0.581 5.308 4.740 -0.021 0.000 0.260 44 N C -1.297 173.934 175.510 -0.464 0.000 1.078 44 N CA -0.211 52.645 53.050 -0.322 0.000 1.012 44 N CB 2.367 40.610 38.487 -0.406 0.000 1.677 44 N HN 0.759 nan 8.380 nan 0.000 0.514 45 T N 2.403 116.574 114.554 -0.639 0.000 2.867 45 T HA 0.541 4.878 4.350 -0.021 0.000 0.282 45 T C -0.929 173.270 174.700 -0.835 0.000 1.000 45 T CA -0.070 61.623 62.100 -0.679 0.000 1.042 45 T CB 0.389 68.689 68.868 -0.947 0.000 0.973 45 T HN 0.246 nan 8.240 nan 0.000 0.465 46 F N 1.246 121.027 119.950 -0.283 0.000 2.495 46 F HA 0.546 5.064 4.527 -0.015 0.000 0.327 46 F C -0.151 175.416 175.800 -0.388 0.000 1.103 46 F CA -1.066 56.764 58.000 -0.283 0.000 0.949 46 F CB 1.621 40.531 39.000 -0.149 0.000 1.142 46 F HN 0.182 nan 8.300 nan 0.000 0.457 47 V N 3.572 123.394 119.914 -0.153 0.000 2.370 47 V HA 0.219 4.326 4.120 -0.021 0.000 0.283 47 V C 0.228 176.201 176.094 -0.202 0.000 1.023 47 V CA -0.749 61.475 62.300 -0.127 0.000 0.857 47 V CB 0.972 32.814 31.823 0.031 0.000 0.985 47 V HN 0.716 nan 8.190 nan 0.000 0.443 48 H N 2.777 121.891 119.070 0.074 0.000 2.605 48 H HA 0.351 4.895 4.556 -0.020 0.000 0.308 48 H C 0.077 175.425 175.328 0.034 0.000 1.080 48 H CA -0.194 55.879 56.048 0.042 0.000 1.119 48 H CB 0.445 30.205 29.762 -0.003 0.000 1.479 48 H HN 0.604 nan 8.280 nan 0.000 0.537 49 E N 1.106 121.369 120.200 0.105 0.000 2.243 49 E HA 0.196 4.533 4.350 -0.021 0.000 0.260 49 E C 0.384 177.022 176.600 0.063 0.000 0.985 49 E CA -0.642 55.806 56.400 0.081 0.000 0.858 49 E CB 1.710 31.453 29.700 0.072 0.000 1.210 49 E HN 0.256 nan 8.360 nan 0.000 0.411 50 S N 0.212 115.943 115.700 0.052 0.000 2.584 50 S HA -0.002 4.455 4.470 -0.021 0.000 0.270 50 S C 1.122 175.745 174.600 0.037 0.000 1.346 50 S CA -0.522 57.703 58.200 0.042 0.000 1.018 50 S CB 0.534 63.754 63.200 0.034 0.000 0.899 50 S HN 0.497 nan 8.310 nan 0.000 0.542 51 L N 2.249 123.490 121.223 0.031 0.000 2.093 51 L HA 0.103 4.430 4.340 -0.021 0.000 0.208 51 L C 2.535 179.417 176.870 0.020 0.000 1.085 51 L CA 2.242 57.096 54.840 0.025 0.000 0.755 51 L CB -1.595 40.475 42.059 0.019 0.000 0.904 51 L HN 0.946 nan 8.230 nan 0.000 0.435 52 A N -0.761 122.071 122.820 0.020 0.000 1.902 52 A HA -0.210 4.097 4.320 -0.021 0.000 0.217 52 A C 1.959 179.556 177.584 0.022 0.000 1.181 52 A CA 1.893 53.941 52.037 0.018 0.000 0.623 52 A CB -0.782 18.229 19.000 0.019 0.000 0.818 52 A HN 0.511 nan 8.150 nan 0.000 0.443 53 D N -0.632 119.786 120.400 0.030 0.000 2.224 53 D HA -0.041 4.587 4.640 -0.021 0.000 0.205 53 D C 1.890 178.212 176.300 0.036 0.000 0.965 53 D CA 1.020 55.042 54.000 0.037 0.000 0.852 53 D CB -0.117 40.710 40.800 0.044 0.000 0.947 53 D HN 0.241 nan 8.370 nan 0.000 0.494 54 V N 0.442 120.376 119.914 0.033 0.000 2.649 54 V HA -0.131 3.976 4.120 -0.021 0.000 0.248 54 V C 2.259 178.357 176.094 0.006 0.000 1.054 54 V CA 1.125 63.444 62.300 0.031 0.000 1.073 54 V CB -0.303 31.546 31.823 0.044 0.000 0.699 54 V HN 0.140 nan 8.190 nan 0.000 0.463 55 Q N -0.001 119.798 119.800 -0.001 0.000 2.230 55 Q HA -0.048 4.279 4.340 -0.021 0.000 0.202 55 Q C 2.296 178.278 176.000 -0.030 0.000 0.963 55 Q CA 1.368 57.158 55.803 -0.022 0.000 0.866 55 Q CB -0.277 28.453 28.738 -0.013 0.000 0.931 55 Q HN 0.656 nan 8.270 nan 0.000 0.452 56 A N 0.191 123.006 122.820 -0.008 0.000 2.121 56 A HA -0.070 4.237 4.320 -0.021 0.000 0.218 56 A C 2.106 179.678 177.584 -0.021 0.000 1.154 56 A CA 0.688 52.724 52.037 -0.002 0.000 0.679 56 A CB -0.228 18.790 19.000 0.029 0.000 0.795 56 A HN 0.195 nan 8.150 nan 0.000 0.458 57 V N -1.153 118.742 119.914 -0.033 0.000 2.759 57 V HA -0.256 3.852 4.120 -0.021 0.000 0.256 57 V C 2.178 178.197 176.094 -0.126 0.000 1.080 57 V CA 1.602 63.872 62.300 -0.050 0.000 1.101 57 V CB -1.041 30.767 31.823 -0.024 0.000 0.698 57 V HN 0.695 nan 8.190 nan 0.000 0.477 58 c N 0.955 119.432 118.600 -0.205 0.000 2.485 58 c HA -0.006 4.551 4.570 -0.021 0.000 0.283 58 c C 2.228 175.954 174.090 -0.606 0.000 1.478 58 c CA 1.089 57.141 56.329 -0.463 0.000 1.741 58 c CB -1.685 40.643 42.510 -0.303 0.000 1.675 58 c HN 0.732 nan 8.230 nan 0.000 0.573 59 S N -1.767 113.748 115.700 -0.308 0.000 2.846 59 S HA 0.207 4.665 4.470 -0.021 0.000 0.249 59 S C 0.370 174.951 174.600 -0.031 0.000 1.028 59 S CA -0.466 57.629 58.200 -0.174 0.000 1.043 59 S CB -0.013 63.153 63.200 -0.055 0.000 0.990 59 S HN 0.671 nan 8.310 nan 0.000 0.564 60 Q N 1.318 121.093 119.800 -0.042 0.000 3.060 60 Q HA 0.394 4.721 4.340 -0.021 0.000 0.211 60 Q C -0.386 175.602 176.000 -0.021 0.000 1.164 60 Q CA -0.739 54.986 55.803 -0.131 0.000 0.373 60 Q CB -0.047 28.435 28.738 -0.427 0.000 5.666 60 Q HN 0.178 nan 8.270 nan 0.000 0.318 61 K N 2.432 122.683 120.400 -0.249 0.000 2.338 61 K HA 0.044 4.352 4.320 -0.021 0.000 0.290 61 K C -0.499 176.053 176.600 -0.080 0.000 1.069 61 K CA 0.240 56.460 56.287 -0.111 0.000 0.941 61 K CB -0.152 32.230 32.500 -0.197 0.000 1.023 61 K HN 0.401 nan 8.250 nan 0.000 0.477 62 N N 3.888 122.514 118.700 -0.124 0.000 2.470 62 N HA 0.229 4.956 4.740 -0.021 0.000 0.268 62 N C -0.725 174.595 175.510 -0.317 0.000 1.136 62 N CA -0.311 52.456 53.050 -0.471 0.000 0.961 62 N CB 0.562 38.860 38.487 -0.315 0.000 1.067 62 N HN 0.391 nan 8.380 nan 0.000 0.468 63 V N 0.132 119.820 119.914 -0.375 0.000 3.181 63 V HA 0.828 4.935 4.120 -0.021 0.000 0.308 63 V C -0.537 175.432 176.094 -0.208 0.000 1.214 63 V CA -1.196 60.969 62.300 -0.225 0.000 1.053 63 V CB 1.032 32.749 31.823 -0.178 0.000 1.069 63 V HN 0.669 nan 8.190 nan 0.000 0.441 64 A N 0.475 123.212 122.820 -0.138 0.000 2.331 64 A HA 0.667 4.974 4.320 -0.021 0.000 0.283 64 A C 0.383 177.907 177.584 -0.099 0.000 1.142 64 A CA -0.260 51.712 52.037 -0.108 0.000 0.812 64 A CB 0.083 19.038 19.000 -0.077 0.000 1.074 64 A HN 1.205 nan 8.150 nan 0.000 0.497 65 c N 1.700 120.246 118.600 -0.089 0.000 2.705 65 c HA 0.151 4.708 4.570 -0.021 0.000 0.365 65 c C 2.295 176.347 174.090 -0.064 0.000 1.353 65 c CA -0.037 56.245 56.329 -0.079 0.000 2.339 65 c CB 0.189 42.659 42.510 -0.068 0.000 2.576 65 c HN 1.031 nan 8.230 nan 0.000 0.716 66 K N 1.704 122.070 120.400 -0.057 0.000 2.147 66 K HA -0.188 4.120 4.320 -0.021 0.000 0.205 66 K C 1.089 177.665 176.600 -0.040 0.000 1.049 66 K CA 2.169 58.430 56.287 -0.044 0.000 0.936 66 K CB -0.503 31.977 32.500 -0.035 0.000 0.722 66 K HN 0.766 nan 8.250 nan 0.000 0.446 67 N N 0.588 119.261 118.700 -0.045 0.000 2.550 67 N HA -0.021 4.706 4.740 -0.021 0.000 0.186 67 N C 1.259 176.747 175.510 -0.036 0.000 1.110 67 N CA 1.186 54.212 53.050 -0.041 0.000 0.912 67 N CB 0.315 38.773 38.487 -0.048 0.000 0.968 67 N HN 0.539 nan 8.380 nan 0.000 0.448 68 G N -1.390 107.387 108.800 -0.039 0.000 2.238 68 G HA2 -0.244 3.704 3.960 -0.021 0.000 0.217 68 G HA3 -0.244 3.704 3.960 -0.021 0.000 0.217 68 G C -0.126 174.752 174.900 -0.036 0.000 0.996 68 G CA -0.171 44.908 45.100 -0.035 0.000 0.632 68 G HN 0.335 nan 8.290 nan 0.000 0.503 69 Q N 0.678 120.456 119.800 -0.037 0.000 2.474 69 Q HA 0.407 4.735 4.340 -0.021 0.000 0.256 69 Q C 1.403 177.375 176.000 -0.046 0.000 1.048 69 Q CA 1.368 57.153 55.803 -0.031 0.000 0.922 69 Q CB 0.788 29.511 28.738 -0.025 0.000 1.288 69 Q HN 0.677 nan 8.270 nan 0.000 0.484 70 T N -2.808 111.723 114.554 -0.039 0.000 3.145 70 T HA 0.054 4.391 4.350 -0.021 0.000 0.281 70 T C 0.505 175.153 174.700 -0.086 0.000 1.003 70 T CA -0.409 61.646 62.100 -0.074 0.000 0.901 70 T CB -0.039 68.793 68.868 -0.060 0.000 1.112 70 T HN 0.539 nan 8.240 nan 0.000 0.535 71 N N 0.848 119.541 118.700 -0.011 0.000 2.389 71 N HA 0.135 4.862 4.740 -0.021 0.000 0.237 71 N C -0.392 175.143 175.510 0.042 0.000 1.148 71 N CA -0.381 52.733 53.050 0.107 0.000 0.854 71 N CB -0.691 37.905 38.487 0.182 0.000 1.115 71 N HN 0.288 nan 8.380 nan 0.000 0.492 72 c N 0.482 118.967 118.600 -0.193 0.000 2.397 72 c HA 0.583 5.140 4.570 -0.021 0.000 0.343 72 c C -0.737 173.034 174.090 -0.532 0.000 1.188 72 c CA -0.426 55.788 56.329 -0.192 0.000 1.992 72 c CB 0.038 42.454 42.510 -0.157 0.000 2.358 72 c HN 0.443 nan 8.230 nan 0.000 0.518 73 Y N 1.068 121.313 120.300 -0.090 0.000 2.421 73 Y HA 0.448 4.985 4.550 -0.021 0.000 0.339 73 Y C -0.056 175.761 175.900 -0.139 0.000 0.996 73 Y CA -0.404 57.636 58.100 -0.101 0.000 1.046 73 Y CB 1.213 39.625 38.460 -0.081 0.000 1.226 73 Y HN 0.621 nan 8.280 nan 0.000 0.445 74 Q N 2.417 122.180 119.800 -0.063 0.000 2.271 74 Q HA 0.506 4.833 4.340 -0.021 0.000 0.258 74 Q C -0.511 175.416 176.000 -0.123 0.000 0.936 74 Q CA -0.834 54.911 55.803 -0.096 0.000 0.909 74 Q CB 1.273 29.932 28.738 -0.132 0.000 1.253 74 Q HN 0.773 nan 8.270 nan 0.000 0.440 75 S N 3.206 118.880 115.700 -0.043 0.000 2.564 75 S HA 0.070 4.527 4.470 -0.021 0.000 0.278 75 S C 0.461 175.102 174.600 0.067 0.000 1.333 75 S CA -0.404 57.788 58.200 -0.014 0.000 1.048 75 S CB 0.391 63.639 63.200 0.079 0.000 0.900 75 S HN 0.693 nan 8.310 nan 0.000 0.505 76 Y N 2.756 123.140 120.300 0.139 0.000 2.128 76 Y HA -0.061 4.478 4.550 -0.019 0.000 0.284 76 Y C 1.924 177.976 175.900 0.254 0.000 1.154 76 Y CA 1.292 59.473 58.100 0.135 0.000 1.149 76 Y CB -0.798 37.715 38.460 0.089 0.000 0.976 76 Y HN 0.883 nan 8.280 nan 0.000 0.505 77 S N -1.175 114.746 115.700 0.368 0.000 2.747 77 S HA 0.513 4.970 4.470 -0.021 0.000 0.300 77 S C 0.023 174.595 174.600 -0.047 0.000 1.121 77 S CA -0.551 57.770 58.200 0.202 0.000 0.995 77 S CB 1.536 64.808 63.200 0.120 0.000 1.113 77 S HN 0.232 nan 8.310 nan 0.000 0.547 78 T N -0.747 113.623 114.554 -0.306 0.000 2.904 78 T HA 0.620 4.957 4.350 -0.021 0.000 0.290 78 T C -0.195 174.441 174.700 -0.106 0.000 1.018 78 T CA -0.607 61.268 62.100 -0.375 0.000 1.075 78 T CB -0.007 68.656 68.868 -0.342 0.000 0.986 78 T HN 0.645 nan 8.240 nan 0.000 0.523 79 M N 1.657 121.230 119.600 -0.045 0.000 2.572 79 M HA 0.393 4.860 4.480 -0.021 0.000 0.299 79 M C 0.105 176.437 176.300 0.054 0.000 1.205 79 M CA -0.897 54.420 55.300 0.027 0.000 0.876 79 M CB 2.658 35.298 32.600 0.066 0.000 1.728 79 M HN 0.760 nan 8.290 nan 0.000 0.458 80 S N 3.183 118.931 115.700 0.080 0.000 2.488 80 S HA 0.604 5.061 4.470 -0.021 0.000 0.278 80 S C -0.685 174.041 174.600 0.211 0.000 1.259 80 S CA -0.516 57.755 58.200 0.118 0.000 1.061 80 S CB -0.299 62.965 63.200 0.106 0.000 0.910 80 S HN 0.543 nan 8.310 nan 0.000 0.491 81 I N 1.533 122.223 120.570 0.199 0.000 2.994 81 I HA 0.652 4.810 4.170 -0.021 0.000 0.306 81 I C -0.970 175.262 176.117 0.192 0.000 1.195 81 I CA -0.796 60.610 61.300 0.176 0.000 1.001 81 I CB 2.435 40.496 38.000 0.101 0.000 1.244 81 I HN 0.333 nan 8.210 nan 0.000 0.437 82 T N 2.142 116.815 114.554 0.199 0.000 2.840 82 T HA 0.309 4.646 4.350 -0.021 0.000 0.287 82 T C -1.060 173.741 174.700 0.168 0.000 0.991 82 T CA -0.147 62.086 62.100 0.221 0.000 0.964 82 T CB 1.115 70.191 68.868 0.346 0.000 0.954 82 T HN 0.786 nan 8.240 nan 0.000 0.438 83 D N 1.714 122.182 120.400 0.114 0.000 2.225 83 D HA 0.383 5.010 4.640 -0.021 0.000 0.248 83 D C -0.697 175.676 176.300 0.121 0.000 1.096 83 D CA -0.358 53.682 54.000 0.067 0.000 0.863 83 D CB 0.559 41.394 40.800 0.058 0.000 1.156 83 D HN 0.453 nan 8.370 nan 0.000 0.450 84 c N 4.803 123.459 118.600 0.093 0.000 2.293 84 c HA 0.578 5.136 4.570 -0.021 0.000 0.323 84 c C -0.028 174.189 174.090 0.211 0.000 1.240 84 c CA -0.799 55.621 56.329 0.151 0.000 1.497 84 c CB -0.199 42.335 42.510 0.040 0.000 2.171 84 c HN 0.621 nan 8.230 nan 0.000 0.465 85 R N 2.007 122.675 120.500 0.281 0.000 2.534 85 R HA 0.353 4.680 4.340 -0.021 0.000 0.301 85 R C -0.226 176.187 176.300 0.188 0.000 0.961 85 R CA -0.342 55.897 56.100 0.232 0.000 0.871 85 R CB 1.050 31.421 30.300 0.118 0.000 1.170 85 R HN 0.802 nan 8.270 nan 0.000 0.446 86 E N 1.446 121.674 120.200 0.047 0.000 2.415 86 E HA -0.004 4.333 4.350 -0.021 0.000 0.262 86 E C -0.178 176.346 176.600 -0.126 0.000 1.038 86 E CA 0.279 56.511 56.400 -0.280 0.000 0.921 86 E CB 0.827 30.372 29.700 -0.257 0.000 0.950 86 E HN 0.637 nan 8.360 nan 0.000 0.438 87 T N -0.241 114.223 114.554 -0.150 0.000 2.847 87 T HA 0.274 4.612 4.350 -0.021 0.000 0.279 87 T C 1.266 175.928 174.700 -0.065 0.000 0.984 87 T CA -0.387 61.670 62.100 -0.072 0.000 0.988 87 T CB 1.461 70.293 68.868 -0.060 0.000 1.040 87 T HN 0.488 nan 8.240 nan 0.000 0.528 88 G N 0.094 108.872 108.800 -0.037 0.000 2.471 88 G HA2 -0.138 3.810 3.960 -0.021 0.000 0.219 88 G HA3 -0.138 3.810 3.960 -0.021 0.000 0.219 88 G C 1.648 176.528 174.900 -0.033 0.000 1.125 88 G CA 0.762 45.845 45.100 -0.029 0.000 0.775 88 G HN 0.916 nan 8.290 nan 0.000 0.548 89 S N -0.349 115.328 115.700 -0.039 0.000 2.470 89 S HA 0.153 4.611 4.470 -0.021 0.000 0.225 89 S C 1.398 175.969 174.600 -0.048 0.000 1.006 89 S CA 0.558 58.736 58.200 -0.036 0.000 0.934 89 S CB -0.159 63.022 63.200 -0.032 0.000 0.778 89 S HN 0.202 nan 8.310 nan 0.000 0.517 90 S N 2.075 117.729 115.700 -0.078 0.000 2.546 90 S HA 0.237 4.694 4.470 -0.021 0.000 0.290 90 S C -0.393 174.174 174.600 -0.055 0.000 1.290 90 S CA -0.090 58.050 58.200 -0.100 0.000 1.069 90 S CB -0.044 63.036 63.200 -0.199 0.000 0.846 90 S HN 0.557 nan 8.310 nan 0.000 0.495 91 K N 4.081 124.462 120.400 -0.031 0.000 2.571 91 K HA 0.111 4.418 4.320 -0.021 0.000 0.252 91 K C -1.525 175.106 176.600 0.051 0.000 0.956 91 K CA -0.686 55.612 56.287 0.019 0.000 0.822 91 K CB 0.978 33.486 32.500 0.014 0.000 1.286 91 K HN 0.726 nan 8.250 nan 0.000 0.439 92 Y N 5.630 125.919 120.300 -0.018 0.000 2.805 92 Y HA -0.012 4.527 4.550 -0.019 0.000 0.337 92 Y C -1.340 174.558 175.900 -0.003 0.000 1.252 92 Y CA -0.373 57.725 58.100 -0.004 0.000 1.515 92 Y CB 0.854 39.316 38.460 0.004 0.000 1.305 92 Y HN 0.504 nan 8.280 nan 0.000 0.600 93 P HA -0.047 nan 4.420 nan 0.000 0.245 93 P C -0.852 176.187 177.300 -0.437 0.000 1.212 93 P CA 0.711 63.176 63.100 -1.058 0.000 0.774 93 P CB 0.265 31.448 31.700 -0.862 0.000 0.999 94 N N 0.753 119.327 118.700 -0.208 0.000 3.083 94 N HA 0.110 4.838 4.740 -0.021 0.000 0.260 94 N C -0.104 175.362 175.510 -0.073 0.000 1.163 94 N CA -0.156 52.826 53.050 -0.114 0.000 1.060 94 N CB -0.066 38.371 38.487 -0.082 0.000 1.345 94 N HN 0.111 nan 8.380 nan 0.000 0.515 95 c N 1.007 119.580 118.600 -0.044 0.000 2.652 95 c HA 0.635 5.193 4.570 -0.021 0.000 0.412 95 c C 1.083 175.092 174.090 -0.134 0.000 1.294 95 c CA -0.782 55.503 56.329 -0.073 0.000 2.127 95 c CB -0.228 42.330 42.510 0.081 0.000 2.691 95 c HN 0.626 nan 8.230 nan 0.000 0.615 96 A N 2.308 124.928 122.820 -0.333 0.000 2.374 96 A HA 0.788 5.095 4.320 -0.021 0.000 0.305 96 A C -1.444 175.847 177.584 -0.489 0.000 1.053 96 A CA -0.354 51.537 52.037 -0.244 0.000 0.726 96 A CB 0.642 19.560 19.000 -0.137 0.000 1.229 96 A HN 0.795 nan 8.150 nan 0.000 0.431 97 Y N 0.685 121.004 120.300 0.031 0.000 2.485 97 Y HA 0.573 5.108 4.550 -0.025 0.000 0.345 97 Y C 0.278 176.207 175.900 0.049 0.000 0.998 97 Y CA -0.610 57.516 58.100 0.043 0.000 1.059 97 Y CB 2.300 40.794 38.460 0.056 0.000 1.234 97 Y HN 0.677 nan 8.280 nan 0.000 0.461 98 K N 1.312 121.830 120.400 0.197 0.000 2.213 98 K HA 0.457 4.764 4.320 -0.021 0.000 0.270 98 K C -1.101 175.600 176.600 0.168 0.000 1.002 98 K CA -0.419 55.951 56.287 0.138 0.000 0.868 98 K CB 0.866 33.419 32.500 0.089 0.000 1.093 98 K HN 0.702 nan 8.250 nan 0.000 0.454 99 T N 3.203 117.847 114.554 0.150 0.000 2.733 99 T HA 0.195 4.532 4.350 -0.021 0.000 0.294 99 T C -0.729 174.036 174.700 0.108 0.000 0.956 99 T CA -0.302 61.894 62.100 0.158 0.000 0.987 99 T CB 0.999 69.971 68.868 0.172 0.000 0.920 99 T HN 0.480 nan 8.240 nan 0.000 0.470 100 T N 3.948 118.565 114.554 0.106 0.000 2.864 100 T HA 0.330 4.667 4.350 -0.021 0.000 0.310 100 T C -0.161 174.579 174.700 0.067 0.000 1.040 100 T CA -0.752 61.391 62.100 0.073 0.000 0.977 100 T CB 1.212 70.121 68.868 0.068 0.000 0.976 100 T HN 0.498 nan 8.240 nan 0.000 0.459 101 Q N 2.723 122.545 119.800 0.037 0.000 2.259 101 Q HA 0.722 5.049 4.340 -0.021 0.000 0.249 101 Q C -0.770 175.245 176.000 0.024 0.000 0.914 101 Q CA -0.249 55.565 55.803 0.019 0.000 0.904 101 Q CB 0.844 29.555 28.738 -0.045 0.000 1.213 101 Q HN 0.842 nan 8.270 nan 0.000 0.428 102 A N 3.771 126.614 122.820 0.039 0.000 2.564 102 A HA 0.598 4.905 4.320 -0.021 0.000 0.291 102 A C -1.542 176.065 177.584 0.039 0.000 1.102 102 A CA -0.910 51.148 52.037 0.035 0.000 0.660 102 A CB 1.396 20.423 19.000 0.046 0.000 1.283 102 A HN 0.794 nan 8.150 nan 0.000 0.430 103 N N 0.968 119.681 118.700 0.022 0.000 2.531 103 N HA 0.450 5.177 4.740 -0.021 0.000 0.268 103 N C -1.412 174.087 175.510 -0.018 0.000 1.023 103 N CA -0.216 52.837 53.050 0.005 0.000 0.896 103 N CB 1.425 39.904 38.487 -0.014 0.000 1.233 103 N HN 0.584 nan 8.380 nan 0.000 0.512 104 K N 0.787 121.179 120.400 -0.013 0.000 2.522 104 K HA 0.400 4.707 4.320 -0.021 0.000 0.275 104 K C -0.821 175.745 176.600 -0.057 0.000 1.006 104 K CA -0.856 55.412 56.287 -0.032 0.000 0.890 104 K CB 1.915 34.456 32.500 0.069 0.000 1.475 104 K HN 0.359 nan 8.250 nan 0.000 0.441 105 H N 1.269 120.371 119.070 0.054 0.000 2.707 105 H HA 0.208 4.751 4.556 -0.022 0.000 0.359 105 H C 0.075 175.415 175.328 0.020 0.000 1.113 105 H CA 0.056 56.124 56.048 0.035 0.000 1.422 105 H CB 0.714 30.485 29.762 0.015 0.000 1.443 105 H HN 0.490 nan 8.280 nan 0.000 0.591 106 I N 0.042 120.675 120.570 0.105 0.000 2.525 106 I HA 0.495 4.652 4.170 -0.021 0.000 0.301 106 I C -0.648 175.379 176.117 -0.150 0.000 0.992 106 I CA -0.894 60.384 61.300 -0.036 0.000 1.162 106 I CB 1.451 39.459 38.000 0.012 0.000 1.332 106 I HN 0.296 nan 8.210 nan 0.000 0.458 107 I N 6.575 126.941 120.570 -0.340 0.000 2.410 107 I HA 0.472 4.629 4.170 -0.021 0.000 0.286 107 I C -0.345 175.535 176.117 -0.395 0.000 1.009 107 I CA -0.783 60.352 61.300 -0.274 0.000 1.111 107 I CB 1.826 39.701 38.000 -0.209 0.000 1.262 107 I HN 0.580 nan 8.210 nan 0.000 0.443 108 V N 2.782 122.560 119.914 -0.226 0.000 2.864 108 V HA 0.959 5.067 4.120 -0.021 0.000 0.314 108 V C -0.044 176.019 176.094 -0.051 0.000 1.073 108 V CA -0.767 61.429 62.300 -0.172 0.000 0.956 108 V CB 1.735 33.487 31.823 -0.118 0.000 1.023 108 V HN 0.708 nan 8.190 nan 0.000 0.435 109 A N 1.914 124.721 122.820 -0.021 0.000 2.301 109 A HA 0.783 5.091 4.320 -0.021 0.000 0.312 109 A C -0.150 177.396 177.584 -0.064 0.000 1.182 109 A CA -0.354 51.690 52.037 0.011 0.000 0.826 109 A CB 0.566 19.609 19.000 0.071 0.000 1.134 109 A HN 1.170 nan 8.150 nan 0.000 0.501 110 c N 1.341 119.842 118.600 -0.165 0.000 2.561 110 c HA 0.862 5.420 4.570 -0.021 0.000 0.319 110 c C 0.111 173.852 174.090 -0.581 0.000 1.198 110 c CA -0.477 55.530 56.329 -0.536 0.000 1.665 110 c CB 0.919 42.777 42.510 -1.086 0.000 2.258 110 c HN 0.987 nan 8.230 nan 0.000 0.493 111 E N -0.018 119.924 120.200 -0.429 0.000 2.445 111 E HA 0.615 4.952 4.350 -0.021 0.000 0.279 111 E C -0.144 176.471 176.600 0.024 0.000 1.018 111 E CA -0.212 56.141 56.400 -0.079 0.000 0.816 111 E CB 2.198 31.895 29.700 -0.005 0.000 1.356 111 E HN 1.290 nan 8.360 nan 0.000 0.462 112 G N 1.379 110.260 108.800 0.135 0.000 2.698 112 G HA2 -0.183 3.764 3.960 -0.021 0.000 0.225 112 G HA3 -0.183 3.764 3.960 -0.021 0.000 0.225 112 G C -0.923 174.065 174.900 0.147 0.000 1.345 112 G CA -0.161 45.003 45.100 0.107 0.000 0.871 112 G HN 0.583 nan 8.290 nan 0.000 0.540 113 N N 1.026 119.775 118.700 0.082 0.000 2.558 113 N HA 0.616 5.343 4.740 -0.021 0.000 0.285 113 N C -1.388 174.146 175.510 0.040 0.000 1.112 113 N CA -0.689 52.399 53.050 0.063 0.000 0.857 113 N CB 1.345 39.855 38.487 0.038 0.000 1.376 113 N HN 0.738 nan 8.380 nan 0.000 0.526 114 P HA 0.129 nan 4.420 nan 0.000 0.273 114 P C -0.891 176.479 177.300 0.118 0.000 1.250 114 P CA -0.188 62.950 63.100 0.063 0.000 0.793 114 P CB 0.456 32.179 31.700 0.039 0.000 1.011 115 Y N 1.227 121.499 120.300 -0.047 0.000 2.624 115 Y HA 0.286 4.824 4.550 -0.020 0.000 0.354 115 Y C 0.332 176.188 175.900 -0.072 0.000 1.051 115 Y CA -0.492 57.570 58.100 -0.063 0.000 1.377 115 Y CB -0.558 37.841 38.460 -0.102 0.000 1.168 115 Y HN 0.166 nan 8.280 nan 0.000 0.525 116 V N 4.324 124.156 119.914 -0.137 0.000 3.001 116 V HA 0.745 4.852 4.120 -0.021 0.000 0.314 116 V C -2.863 173.106 176.094 -0.209 0.000 1.099 116 V CA -3.350 58.864 62.300 -0.143 0.000 0.989 116 V CB 1.978 33.758 31.823 -0.071 0.000 1.040 116 V HN 0.441 nan 8.190 nan 0.000 0.434 117 P HA 0.292 nan 4.420 nan 0.000 0.271 117 P C 0.462 177.677 177.300 -0.142 0.000 1.216 117 P CA 0.186 63.203 63.100 -0.138 0.000 0.771 117 P CB 1.065 32.721 31.700 -0.073 0.000 0.864 118 V N -0.891 118.916 119.914 -0.178 0.000 3.485 118 V HA 0.372 4.480 4.120 -0.021 0.000 0.280 118 V C 0.136 175.879 176.094 -0.585 0.000 1.495 118 V CA 0.511 62.614 62.300 -0.329 0.000 1.018 118 V CB -0.504 31.120 31.823 -0.331 0.000 0.818 118 V HN 0.469 nan 8.190 nan 0.000 0.436 119 H N -0.409 118.653 119.070 -0.013 0.000 3.046 119 H HA 0.500 5.056 4.556 -0.001 0.000 0.361 119 H C -1.999 173.354 175.328 0.043 0.000 1.235 119 H CA -0.777 55.282 56.048 0.018 0.000 1.146 119 H CB 2.442 32.202 29.762 -0.003 0.000 1.859 119 H HN 0.223 nan 8.280 nan 0.000 0.548 120 F N 1.815 121.818 119.950 0.088 0.000 2.361 120 F HA 0.134 4.644 4.527 -0.028 0.000 0.364 120 F C 0.913 176.725 175.800 0.021 0.000 1.120 120 F CA -0.263 57.751 58.000 0.023 0.000 1.102 120 F CB 0.731 39.717 39.000 -0.023 0.000 1.183 120 F HN 0.572 nan 8.300 nan 0.000 0.476 121 D N 3.582 123.830 120.400 -0.253 0.000 2.197 121 D HA 0.375 5.002 4.640 -0.021 0.000 0.212 121 D C -0.055 176.181 176.300 -0.108 0.000 0.963 121 D CA 1.224 55.144 54.000 -0.133 0.000 0.864 121 D CB 0.440 41.151 40.800 -0.149 0.000 1.009 121 D HN 0.598 nan 8.370 nan 0.000 0.479 122 A N -1.261 121.375 122.820 -0.306 0.000 2.483 122 A HA 0.576 4.884 4.320 -0.021 0.000 0.294 122 A C -1.606 175.905 177.584 -0.122 0.000 1.077 122 A CA -0.281 51.712 52.037 -0.074 0.000 0.633 122 A CB 0.800 19.782 19.000 -0.030 0.000 1.318 122 A HN 0.231 nan 8.150 nan 0.000 0.455 123 S N -0.239 115.523 115.700 0.103 0.000 2.672 123 S HA 0.709 5.166 4.470 -0.021 0.000 0.291 123 S C -0.225 174.442 174.600 0.111 0.000 1.145 123 S CA -0.046 58.239 58.200 0.142 0.000 1.013 123 S CB 0.576 63.949 63.200 0.288 0.000 1.017 123 S HN 2.061 nan 8.310 nan 0.000 0.487 124 V N 0.000 119.982 119.914 0.113 0.000 2.409 124 V HA 0.000 4.107 4.120 -0.021 0.000 0.244 124 V CA 0.000 62.370 62.300 0.116 0.000 1.235 124 V CB 0.000 31.870 31.823 0.078 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556