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 3afa_1_D DATA FIRST_RESID 27 DATA SEQUENCE KRSRKESYSI YVYKVLKQVH PDTGISSKAM GIMNSFVNDI FERIAGEASR DATA SEQUENCE LAHYNKRSTI TSREIQTAVR LLLPGELAKH AVSEGTKAVT KYTSAK 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.595 176.600 -0.008 0.000 0.988 27 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 27 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 28 R N 0.986 121.480 120.500 -0.010 0.000 2.084 28 R HA 0.216 4.557 4.340 0.003 0.000 0.209 28 R C -0.449 175.844 176.300 -0.012 0.000 1.173 28 R CA 1.383 57.476 56.100 -0.011 0.000 1.053 28 R CB 0.519 30.811 30.300 -0.013 0.000 0.948 28 R HN 0.113 nan 8.270 nan 0.000 0.460 29 S N 0.381 116.074 115.700 -0.013 0.000 4.017 29 S HA -0.122 4.349 4.470 0.003 0.000 0.565 29 S C -0.852 173.738 174.600 -0.017 0.000 0.723 29 S CA 0.674 58.866 58.200 -0.014 0.000 1.352 29 S CB -1.530 61.663 63.200 -0.012 0.000 0.795 29 S HN 0.601 nan 8.310 nan 0.000 0.742 30 R N 1.258 121.746 120.500 -0.019 0.000 2.357 30 R HA 0.585 4.927 4.340 0.003 0.000 0.296 30 R C -0.196 176.087 176.300 -0.028 0.000 1.052 30 R CA -0.819 55.267 56.100 -0.023 0.000 0.988 30 R CB 0.736 31.022 30.300 -0.024 0.000 1.025 30 R HN 0.440 nan 8.270 nan 0.000 0.469 31 K N 2.968 123.350 120.400 -0.030 0.000 2.358 31 K HA 0.271 4.592 4.320 0.003 0.000 0.260 31 K C -0.923 175.649 176.600 -0.047 0.000 0.956 31 K CA -0.767 55.498 56.287 -0.036 0.000 0.834 31 K CB 2.078 34.562 32.500 -0.027 0.000 1.102 31 K HN 0.612 nan 8.250 nan 0.000 0.431 32 E N 1.171 121.331 120.200 -0.066 0.000 2.428 32 E HA 0.100 4.452 4.350 0.003 0.000 0.257 32 E C -0.352 176.185 176.600 -0.105 0.000 1.197 32 E CA 0.073 56.417 56.400 -0.093 0.000 0.974 32 E CB 0.923 30.542 29.700 -0.134 0.000 0.976 32 E HN 0.640 nan 8.360 nan 0.000 0.463 33 S N -0.588 115.033 115.700 -0.130 0.000 2.636 33 S HA 0.246 4.717 4.470 0.003 0.000 0.266 33 S C -1.307 173.243 174.600 -0.084 0.000 1.147 33 S CA -0.639 57.506 58.200 -0.092 0.000 0.815 33 S CB 0.267 63.463 63.200 -0.006 0.000 1.119 33 S HN 0.508 nan 8.310 nan 0.000 0.470 34 Y N 1.247 121.640 120.300 0.155 0.000 2.458 34 Y HA 0.274 4.825 4.550 0.003 0.000 0.256 34 Y C 2.340 178.367 175.900 0.212 0.000 1.159 34 Y CA 0.371 58.660 58.100 0.315 0.000 1.261 34 Y CB 0.113 38.708 38.460 0.224 0.000 1.119 34 Y HN 0.563 nan 8.280 nan 0.000 0.524 35 S N 0.523 116.345 115.700 0.203 0.000 2.389 35 S HA -0.247 4.225 4.470 0.003 0.000 0.231 35 S C 1.973 176.601 174.600 0.046 0.000 1.052 35 S CA 1.783 60.054 58.200 0.119 0.000 1.053 35 S CB -0.392 62.840 63.200 0.052 0.000 0.886 35 S HN 0.339 nan 8.310 nan 0.000 0.456 36 I N 0.596 121.061 120.570 -0.175 0.000 2.226 36 I HA -0.156 4.015 4.170 0.003 0.000 0.245 36 I C 1.920 177.875 176.117 -0.270 0.000 1.100 36 I CA 1.335 62.434 61.300 -0.335 0.000 1.374 36 I CB -0.635 36.982 38.000 -0.638 0.000 1.057 36 I HN 0.322 nan 8.210 nan 0.000 0.413 37 Y N -1.251 119.143 120.300 0.157 0.000 2.286 37 Y HA -0.067 4.483 4.550 0.001 0.000 0.293 37 Y C 2.490 178.474 175.900 0.140 0.000 1.124 37 Y CA 0.709 58.899 58.100 0.151 0.000 1.178 37 Y CB -1.342 37.227 38.460 0.182 0.000 1.010 37 Y HN -0.098 nan 8.280 nan 0.000 0.536 38 V N -0.652 119.432 119.914 0.283 0.000 2.295 38 V HA -0.332 3.790 4.120 0.003 0.000 0.246 38 V C 2.051 178.222 176.094 0.128 0.000 1.049 38 V CA 2.001 64.416 62.300 0.192 0.000 1.024 38 V CB -0.888 31.050 31.823 0.190 0.000 0.648 38 V HN 0.399 nan 8.190 nan 0.000 0.447 39 Y N 0.969 121.301 120.300 0.054 0.000 2.165 39 Y HA -0.263 4.288 4.550 0.002 0.000 0.286 39 Y C 2.541 178.460 175.900 0.032 0.000 1.155 39 Y CA 1.949 60.066 58.100 0.028 0.000 1.164 39 Y CB -0.142 38.316 38.460 -0.004 0.000 0.978 39 Y HN 0.181 nan 8.280 nan 0.000 0.513 40 K N -0.923 119.559 120.400 0.137 0.000 2.026 40 K HA -0.160 4.161 4.320 0.003 0.000 0.208 40 K C 1.934 178.544 176.600 0.016 0.000 1.048 40 K CA 1.715 58.054 56.287 0.087 0.000 0.929 40 K CB -0.485 32.088 32.500 0.121 0.000 0.713 40 K HN 0.155 nan 8.250 nan 0.000 0.439 41 V N 1.783 121.718 119.914 0.036 0.000 2.490 41 V HA -0.218 3.904 4.120 0.003 0.000 0.250 41 V C 2.143 178.207 176.094 -0.050 0.000 1.061 41 V CA 1.239 63.544 62.300 0.009 0.000 1.064 41 V CB -0.396 31.452 31.823 0.042 0.000 0.670 41 V HN 0.268 nan 8.190 nan 0.000 0.461 42 L N 0.408 121.568 121.223 -0.104 0.000 1.994 42 L HA -0.125 4.216 4.340 0.003 0.000 0.208 42 L C 2.459 179.236 176.870 -0.154 0.000 1.071 42 L CA 1.975 56.724 54.840 -0.151 0.000 0.745 42 L CB -0.801 41.088 42.059 -0.284 0.000 0.892 42 L HN 0.130 nan 8.230 nan 0.000 0.431 43 K N -0.206 120.067 120.400 -0.212 0.000 2.103 43 K HA -0.204 4.118 4.320 0.003 0.000 0.207 43 K C 2.072 178.634 176.600 -0.063 0.000 1.048 43 K CA 1.787 57.999 56.287 -0.125 0.000 0.930 43 K CB -0.464 31.986 32.500 -0.083 0.000 0.716 43 K HN 0.608 nan 8.250 nan 0.000 0.444 44 Q N 0.431 120.196 119.800 -0.059 0.000 2.050 44 Q HA -0.121 4.221 4.340 0.003 0.000 0.202 44 Q C 2.257 178.205 176.000 -0.087 0.000 0.980 44 Q CA 1.878 57.651 55.803 -0.051 0.000 0.840 44 Q CB -0.201 28.515 28.738 -0.037 0.000 0.898 44 Q HN 0.335 nan 8.270 nan 0.000 0.424 45 V N -3.226 116.609 119.914 -0.132 0.000 2.649 45 V HA -0.037 4.085 4.120 0.003 0.000 0.248 45 V C 0.271 176.121 176.094 -0.407 0.000 1.054 45 V CA 1.059 63.196 62.300 -0.272 0.000 1.073 45 V CB -0.218 31.420 31.823 -0.309 0.000 0.699 45 V HN 0.271 nan 8.190 nan 0.000 0.463 46 H N 0.338 119.372 119.070 -0.060 0.000 2.538 46 H HA 0.389 4.947 4.556 0.003 0.000 0.239 46 H C -2.385 172.904 175.328 -0.066 0.000 1.401 46 H CA -1.512 54.502 56.048 -0.056 0.000 1.499 46 H CB 1.575 31.302 29.762 -0.058 0.000 1.624 46 H HN 0.169 nan 8.280 nan 0.000 0.524 47 P HA -0.241 nan 4.420 nan 0.000 0.217 47 P C 1.343 178.656 177.300 0.022 0.000 1.148 47 P CA 1.467 64.578 63.100 0.018 0.000 0.834 47 P CB 0.329 32.040 31.700 0.018 0.000 0.783 48 D N -2.352 118.068 120.400 0.034 0.000 2.348 48 D HA -0.023 4.618 4.640 0.003 0.000 0.211 48 D C 0.105 176.408 176.300 0.004 0.000 0.998 48 D CA 0.648 54.659 54.000 0.019 0.000 0.873 48 D CB -0.772 40.037 40.800 0.015 0.000 0.925 48 D HN 0.081 nan 8.370 nan 0.000 0.524 49 T N 0.353 114.904 114.554 -0.005 0.000 2.837 49 T HA 0.584 4.936 4.350 0.003 0.000 0.285 49 T C 0.405 175.086 174.700 -0.032 0.000 0.984 49 T CA -0.436 61.644 62.100 -0.033 0.000 1.049 49 T CB 1.887 70.709 68.868 -0.078 0.000 0.947 49 T HN 0.197 nan 8.240 nan 0.000 0.472 50 G N 1.023 109.824 108.800 0.002 0.000 2.705 50 G HA2 0.784 4.745 3.960 0.003 0.000 0.299 50 G HA3 0.784 4.745 3.960 0.003 0.000 0.299 50 G C -1.279 173.650 174.900 0.048 0.000 1.315 50 G CA -0.699 44.438 45.100 0.061 0.000 1.045 50 G HN 0.786 nan 8.290 nan 0.000 0.517 51 I N 0.020 120.661 120.570 0.117 0.000 2.644 51 I HA 0.383 4.554 4.170 0.003 0.000 0.291 51 I C 0.346 176.518 176.117 0.092 0.000 1.180 51 I CA -0.735 60.617 61.300 0.087 0.000 1.040 51 I CB 2.099 40.154 38.000 0.092 0.000 1.255 51 I HN 0.695 nan 8.210 nan 0.000 0.422 52 S N 3.789 119.522 115.700 0.055 0.000 2.600 52 S HA 0.132 4.604 4.470 0.003 0.000 0.265 52 S C 1.280 175.909 174.600 0.048 0.000 1.325 52 S CA 0.127 58.353 58.200 0.044 0.000 1.002 52 S CB 1.508 64.724 63.200 0.027 0.000 0.921 52 S HN 0.803 nan 8.310 nan 0.000 0.554 53 S N 1.574 117.296 115.700 0.037 0.000 2.399 53 S HA -0.143 4.328 4.470 0.003 0.000 0.231 53 S C 1.552 176.174 174.600 0.037 0.000 1.022 53 S CA 0.916 59.138 58.200 0.036 0.000 0.983 53 S CB -0.607 62.606 63.200 0.022 0.000 0.803 53 S HN 0.779 nan 8.310 nan 0.000 0.480 54 K N 1.503 121.921 120.400 0.031 0.000 2.097 54 K HA 0.102 4.423 4.320 0.003 0.000 0.205 54 K C 2.547 179.168 176.600 0.035 0.000 1.050 54 K CA 1.142 57.447 56.287 0.030 0.000 0.938 54 K CB -0.494 32.019 32.500 0.022 0.000 0.718 54 K HN 0.505 nan 8.250 nan 0.000 0.442 55 A N 1.075 123.916 122.820 0.034 0.000 1.930 55 A HA -0.164 4.157 4.320 0.003 0.000 0.217 55 A C 2.078 179.693 177.584 0.051 0.000 1.175 55 A CA 1.313 53.370 52.037 0.033 0.000 0.627 55 A CB -0.339 18.677 19.000 0.026 0.000 0.815 55 A HN 0.220 nan 8.150 nan 0.000 0.443 56 M N 0.599 120.238 119.600 0.066 0.000 2.175 56 M HA 0.014 4.495 4.480 0.003 0.000 0.264 56 M C 1.907 178.261 176.300 0.090 0.000 1.063 56 M CA 1.567 56.921 55.300 0.089 0.000 1.119 56 M CB -1.062 31.596 32.600 0.097 0.000 1.377 56 M HN 0.298 nan 8.290 nan 0.000 0.415 57 G N 0.717 109.560 108.800 0.071 0.000 2.446 57 G HA2 -0.170 3.792 3.960 0.003 0.000 0.217 57 G HA3 -0.170 3.792 3.960 0.003 0.000 0.217 57 G C 1.434 176.383 174.900 0.082 0.000 1.168 57 G CA 1.097 46.240 45.100 0.071 0.000 0.771 57 G HN 0.458 nan 8.290 nan 0.000 0.551 58 I N 1.004 121.617 120.570 0.071 0.000 2.163 58 I HA -0.127 4.045 4.170 0.003 0.000 0.243 58 I C 2.848 179.035 176.117 0.116 0.000 1.085 58 I CA 1.049 62.395 61.300 0.077 0.000 1.347 58 I CB -0.989 37.037 38.000 0.043 0.000 1.044 58 I HN 0.146 nan 8.210 nan 0.000 0.408 59 M N 0.219 119.884 119.600 0.108 0.000 2.149 59 M HA -0.213 4.269 4.480 0.003 0.000 0.261 59 M C 1.953 178.381 176.300 0.213 0.000 1.064 59 M CA 1.544 56.936 55.300 0.154 0.000 1.102 59 M CB -1.806 30.866 32.600 0.120 0.000 1.369 59 M HN 0.297 nan 8.290 nan 0.000 0.408 60 N N -0.103 118.705 118.700 0.180 0.000 2.142 60 N HA -0.082 4.660 4.740 0.003 0.000 0.186 60 N C 1.696 177.308 175.510 0.170 0.000 1.023 60 N CA 1.596 54.766 53.050 0.201 0.000 0.852 60 N CB 0.041 38.636 38.487 0.181 0.000 0.998 60 N HN 0.216 nan 8.380 nan 0.000 0.424 61 S N -0.053 115.737 115.700 0.151 0.000 2.368 61 S HA -0.120 4.351 4.470 0.003 0.000 0.225 61 S C 1.571 176.254 174.600 0.138 0.000 1.030 61 S CA 0.719 58.995 58.200 0.127 0.000 0.999 61 S CB -0.400 62.868 63.200 0.115 0.000 0.844 61 S HN 0.379 nan 8.310 nan 0.000 0.459 62 F N 2.842 122.809 119.950 0.027 0.000 2.046 62 F HA -0.156 4.372 4.527 0.003 0.000 0.297 62 F C 2.154 177.949 175.800 -0.008 0.000 1.123 62 F CA 1.236 59.242 58.000 0.011 0.000 1.199 62 F CB -0.840 38.162 39.000 0.004 0.000 0.972 62 F HN -0.034 nan 8.300 nan 0.000 0.474 63 V N 1.283 121.092 119.914 -0.175 0.000 2.255 63 V HA -0.372 3.749 4.120 0.003 0.000 0.247 63 V C 2.344 178.277 176.094 -0.269 0.000 1.051 63 V CA 2.294 64.358 62.300 -0.393 0.000 1.018 63 V CB -0.997 30.526 31.823 -0.500 0.000 0.641 63 V HN 0.404 nan 8.190 nan 0.000 0.445 64 N N 0.100 118.751 118.700 -0.081 0.000 2.149 64 N HA -0.199 4.542 4.740 0.003 0.000 0.188 64 N C 1.688 177.224 175.510 0.042 0.000 1.019 64 N CA 1.863 54.936 53.050 0.039 0.000 0.857 64 N CB -0.469 38.069 38.487 0.085 0.000 0.997 64 N HN 0.611 nan 8.380 nan 0.000 0.426 65 D N 0.752 121.130 120.400 -0.036 0.000 2.078 65 D HA -0.073 4.568 4.640 0.003 0.000 0.193 65 D C 1.839 178.080 176.300 -0.099 0.000 0.990 65 D CA 0.737 54.712 54.000 -0.043 0.000 0.827 65 D CB -0.177 40.602 40.800 -0.035 0.000 0.975 65 D HN 0.017 nan 8.370 nan 0.000 0.451 66 I N 0.243 120.654 120.570 -0.266 0.000 2.361 66 I HA -0.103 4.069 4.170 0.003 0.000 0.251 66 I C 2.112 178.137 176.117 -0.154 0.000 1.133 66 I CA 0.548 61.688 61.300 -0.267 0.000 1.413 66 I CB -0.720 36.990 38.000 -0.484 0.000 1.073 66 I HN 0.081 nan 8.210 nan 0.000 0.424 67 F N 1.460 121.277 119.950 -0.222 0.000 2.069 67 F HA -0.247 4.281 4.527 0.002 0.000 0.298 67 F C 2.561 178.305 175.800 -0.094 0.000 1.113 67 F CA 1.827 59.742 58.000 -0.142 0.000 1.214 67 F CB -0.182 38.758 39.000 -0.099 0.000 0.978 67 F HN 0.001 nan 8.300 nan 0.000 0.474 68 E N 0.854 121.136 120.200 0.137 0.000 2.058 68 E HA -0.207 4.144 4.350 0.003 0.000 0.194 68 E C 2.399 178.949 176.600 -0.083 0.000 0.997 68 E CA 1.382 57.816 56.400 0.055 0.000 0.801 68 E CB -0.283 29.476 29.700 0.098 0.000 0.746 68 E HN 0.468 nan 8.360 nan 0.000 0.450 69 R N 0.074 120.524 120.500 -0.083 0.000 2.083 69 R HA -0.117 4.225 4.340 0.003 0.000 0.237 69 R C 2.477 178.694 176.300 -0.138 0.000 1.137 69 R CA 1.396 57.441 56.100 -0.093 0.000 0.951 69 R CB -0.344 29.910 30.300 -0.078 0.000 0.851 69 R HN 0.224 nan 8.270 nan 0.000 0.434 70 I N 0.780 121.232 120.570 -0.196 0.000 2.202 70 I HA -0.197 3.974 4.170 0.003 0.000 0.242 70 I C 2.611 178.567 176.117 -0.268 0.000 1.091 70 I CA 1.376 62.542 61.300 -0.223 0.000 1.368 70 I CB -1.396 36.447 38.000 -0.261 0.000 1.058 70 I HN 0.155 nan 8.210 nan 0.000 0.410 71 A N 1.211 123.792 122.820 -0.397 0.000 1.877 71 A HA -0.100 4.221 4.320 0.003 0.000 0.216 71 A C 2.522 179.980 177.584 -0.210 0.000 1.186 71 A CA 1.929 53.746 52.037 -0.366 0.000 0.620 71 A CB -1.398 17.299 19.000 -0.505 0.000 0.822 71 A HN 0.429 nan 8.150 nan 0.000 0.443 72 G N -0.415 108.285 108.800 -0.166 0.000 2.491 72 G HA2 -0.306 3.655 3.960 0.003 0.000 0.218 72 G HA3 -0.306 3.655 3.960 0.003 0.000 0.218 72 G C 1.482 176.305 174.900 -0.128 0.000 1.180 72 G CA 1.484 46.514 45.100 -0.116 0.000 0.774 72 G HN 0.559 nan 8.290 nan 0.000 0.562 73 E N 0.880 121.005 120.200 -0.125 0.000 2.110 73 E HA 0.051 4.403 4.350 0.003 0.000 0.193 73 E C 2.676 179.187 176.600 -0.148 0.000 0.988 73 E CA 1.393 57.722 56.400 -0.119 0.000 0.804 73 E CB -0.557 29.089 29.700 -0.089 0.000 0.745 73 E HN 0.306 nan 8.360 nan 0.000 0.458 74 A N -0.080 122.650 122.820 -0.150 0.000 1.902 74 A HA -0.170 4.152 4.320 0.003 0.000 0.217 74 A C 2.410 179.904 177.584 -0.150 0.000 1.181 74 A CA 1.926 53.877 52.037 -0.142 0.000 0.623 74 A CB -1.039 17.874 19.000 -0.146 0.000 0.818 74 A HN 0.338 nan 8.150 nan 0.000 0.443 75 S N -0.621 114.988 115.700 -0.151 0.000 2.356 75 S HA -0.210 4.261 4.470 0.003 0.000 0.223 75 S C 2.210 176.695 174.600 -0.191 0.000 1.032 75 S CA 1.627 59.746 58.200 -0.136 0.000 1.005 75 S CB -0.330 62.800 63.200 -0.117 0.000 0.867 75 S HN 0.607 nan 8.310 nan 0.000 0.449 76 R N -0.177 120.149 120.500 -0.290 0.000 2.070 76 R HA -0.015 4.327 4.340 0.003 0.000 0.233 76 R C 2.301 178.065 176.300 -0.893 0.000 1.137 76 R CA 1.491 57.245 56.100 -0.576 0.000 0.945 76 R CB -0.677 29.304 30.300 -0.532 0.000 0.845 76 R HN 0.333 nan 8.270 nan 0.000 0.430 77 L N 0.766 121.652 121.223 -0.561 0.000 2.021 77 L HA -0.218 4.123 4.340 0.003 0.000 0.215 77 L C 2.258 179.012 176.870 -0.194 0.000 1.074 77 L CA 2.174 56.813 54.840 -0.335 0.000 0.760 77 L CB -0.991 40.983 42.059 -0.142 0.000 0.889 77 L HN 0.222 nan 8.230 nan 0.000 0.433 78 A N -2.024 120.708 122.820 -0.147 0.000 1.933 78 A HA -0.269 4.052 4.320 0.003 0.000 0.218 78 A C 2.379 179.946 177.584 -0.029 0.000 1.175 78 A CA 1.651 53.649 52.037 -0.065 0.000 0.628 78 A CB -0.922 18.047 19.000 -0.052 0.000 0.814 78 A HN 0.691 nan 8.150 nan 0.000 0.444 79 H N -1.550 117.428 119.070 -0.154 0.000 2.357 79 H HA -0.161 4.396 4.556 0.002 0.000 0.301 79 H C 1.694 177.062 175.328 0.066 0.000 1.082 79 H CA 2.006 58.016 56.048 -0.064 0.000 1.342 79 H CB -0.175 29.534 29.762 -0.088 0.000 1.389 79 H HN 0.532 nan 8.280 nan 0.000 0.511 80 Y N 0.860 121.216 120.300 0.093 0.000 2.333 80 Y HA -0.089 4.463 4.550 0.003 0.000 0.290 80 Y C 1.645 177.524 175.900 -0.034 0.000 1.144 80 Y CA 0.585 58.705 58.100 0.032 0.000 1.228 80 Y CB -0.428 38.060 38.460 0.046 0.000 0.985 80 Y HN 0.283 nan 8.280 nan 0.000 0.542 81 N N 0.791 119.552 118.700 0.102 0.000 2.380 81 N HA 0.000 4.742 4.740 0.003 0.000 0.255 81 N C 0.012 175.513 175.510 -0.015 0.000 1.158 81 N CA 0.036 53.108 53.050 0.037 0.000 0.878 81 N CB 0.274 38.782 38.487 0.034 0.000 1.138 81 N HN 0.129 nan 8.380 nan 0.000 0.509 82 K N 0.212 120.575 120.400 -0.061 0.000 2.971 82 K HA -0.235 4.087 4.320 0.003 0.000 0.265 82 K C -0.195 176.373 176.600 -0.054 0.000 1.052 82 K CA 0.840 57.076 56.287 -0.085 0.000 0.780 82 K CB -1.478 30.987 32.500 -0.058 0.000 1.214 82 K HN 0.465 nan 8.250 nan 0.000 0.478 83 R N 0.570 121.046 120.500 -0.041 0.000 2.312 83 R HA 0.188 4.529 4.340 0.003 0.000 0.311 83 R C 1.387 177.674 176.300 -0.021 0.000 1.004 83 R CA 0.246 56.331 56.100 -0.025 0.000 0.902 83 R CB 0.979 31.267 30.300 -0.019 0.000 1.073 83 R HN 0.229 nan 8.270 nan 0.000 0.457 84 S N 0.100 115.792 115.700 -0.014 0.000 2.575 84 S HA -0.036 4.436 4.470 0.003 0.000 0.215 84 S C 0.761 175.357 174.600 -0.006 0.000 0.966 84 S CA -0.097 58.099 58.200 -0.006 0.000 0.911 84 S CB 0.312 63.511 63.200 -0.003 0.000 0.780 84 S HN 0.576 nan 8.310 nan 0.000 0.514 85 T N 0.937 115.484 114.554 -0.011 0.000 2.886 85 T HA 0.622 4.974 4.350 0.003 0.000 0.292 85 T C -0.927 173.760 174.700 -0.022 0.000 1.012 85 T CA -0.899 61.193 62.100 -0.013 0.000 0.982 85 T CB 0.913 69.775 68.868 -0.008 0.000 1.018 85 T HN 0.257 nan 8.240 nan 0.000 0.451 86 I N 5.372 125.926 120.570 -0.028 0.000 2.312 86 I HA 0.323 4.495 4.170 0.003 0.000 0.291 86 I C 1.111 177.205 176.117 -0.038 0.000 1.031 86 I CA -0.392 60.883 61.300 -0.042 0.000 1.293 86 I CB 1.358 39.324 38.000 -0.056 0.000 1.403 86 I HN 0.823 nan 8.210 nan 0.000 0.484 87 T N 0.747 115.279 114.554 -0.037 0.000 2.938 87 T HA 0.191 4.543 4.350 0.003 0.000 0.285 87 T C 1.236 175.912 174.700 -0.040 0.000 1.028 87 T CA -0.161 61.920 62.100 -0.032 0.000 1.005 87 T CB 1.590 70.447 68.868 -0.019 0.000 1.157 87 T HN 0.559 nan 8.240 nan 0.000 0.550 88 S N -0.042 115.637 115.700 -0.035 0.000 2.440 88 S HA -0.236 4.236 4.470 0.003 0.000 0.240 88 S C 2.002 176.581 174.600 -0.034 0.000 1.014 88 S CA 1.281 59.457 58.200 -0.039 0.000 0.980 88 S CB -0.752 62.431 63.200 -0.028 0.000 0.775 88 S HN 0.807 nan 8.310 nan 0.000 0.499 89 R N 0.771 121.255 120.500 -0.027 0.000 2.090 89 R HA -0.015 4.327 4.340 0.003 0.000 0.228 89 R C 2.105 178.386 176.300 -0.032 0.000 1.110 89 R CA 1.474 57.560 56.100 -0.023 0.000 0.973 89 R CB -0.196 30.095 30.300 -0.015 0.000 0.869 89 R HN 0.394 nan 8.270 nan 0.000 0.440 90 E N 0.457 120.632 120.200 -0.042 0.000 2.072 90 E HA -0.122 4.229 4.350 0.003 0.000 0.191 90 E C 1.803 178.363 176.600 -0.067 0.000 0.985 90 E CA 1.045 57.412 56.400 -0.055 0.000 0.801 90 E CB -0.061 29.599 29.700 -0.067 0.000 0.750 90 E HN 0.264 nan 8.360 nan 0.000 0.452 91 I N 0.885 121.410 120.570 -0.075 0.000 2.208 91 I HA -0.283 3.889 4.170 0.003 0.000 0.245 91 I C 2.429 178.505 176.117 -0.068 0.000 1.097 91 I CA 1.449 62.696 61.300 -0.089 0.000 1.363 91 I CB -1.089 36.856 38.000 -0.092 0.000 1.051 91 I HN 0.275 nan 8.210 nan 0.000 0.413 92 Q N 0.385 120.156 119.800 -0.048 0.000 2.050 92 Q HA -0.229 4.112 4.340 0.003 0.000 0.202 92 Q C 2.321 178.303 176.000 -0.031 0.000 0.980 92 Q CA 2.573 58.356 55.803 -0.034 0.000 0.840 92 Q CB -0.083 28.642 28.738 -0.022 0.000 0.898 92 Q HN 0.446 nan 8.270 nan 0.000 0.424 93 T N -0.780 113.756 114.554 -0.030 0.000 2.867 93 T HA -0.035 4.317 4.350 0.003 0.000 0.268 93 T C 1.626 176.307 174.700 -0.030 0.000 1.057 93 T CA 1.239 63.325 62.100 -0.022 0.000 1.136 93 T CB -0.247 68.612 68.868 -0.015 0.000 0.874 93 T HN 0.426 nan 8.240 nan 0.000 0.466 94 A N 0.577 123.368 122.820 -0.049 0.000 1.898 94 A HA 0.048 4.369 4.320 0.003 0.000 0.216 94 A C 2.570 180.121 177.584 -0.055 0.000 1.181 94 A CA 1.672 53.672 52.037 -0.061 0.000 0.620 94 A CB -1.037 17.907 19.000 -0.094 0.000 0.819 94 A HN 0.430 nan 8.150 nan 0.000 0.442 95 V N 0.107 119.988 119.914 -0.055 0.000 2.407 95 V HA -0.271 3.851 4.120 0.003 0.000 0.248 95 V C 2.654 178.732 176.094 -0.028 0.000 1.055 95 V CA 2.253 64.526 62.300 -0.044 0.000 1.049 95 V CB -0.780 31.019 31.823 -0.040 0.000 0.662 95 V HN 0.521 nan 8.190 nan 0.000 0.455 96 R N -0.678 119.808 120.500 -0.023 0.000 2.115 96 R HA -0.047 4.295 4.340 0.003 0.000 0.230 96 R C 2.242 178.534 176.300 -0.013 0.000 1.111 96 R CA 1.160 57.251 56.100 -0.015 0.000 0.976 96 R CB -0.300 29.993 30.300 -0.012 0.000 0.870 96 R HN 0.425 nan 8.270 nan 0.000 0.445 97 L N 0.153 121.368 121.223 -0.014 0.000 2.072 97 L HA -0.143 4.198 4.340 0.003 0.000 0.205 97 L C 2.302 179.166 176.870 -0.010 0.000 1.079 97 L CA 0.777 55.612 54.840 -0.007 0.000 0.752 97 L CB -0.233 41.823 42.059 -0.004 0.000 0.906 97 L HN 0.187 nan 8.230 nan 0.000 0.436 98 L N -0.295 120.917 121.223 -0.019 0.000 2.095 98 L HA 0.033 4.374 4.340 0.003 0.000 0.204 98 L C 1.091 177.956 176.870 -0.009 0.000 1.080 98 L CA 1.070 55.898 54.840 -0.019 0.000 0.759 98 L CB -0.306 41.731 42.059 -0.037 0.000 0.914 98 L HN 0.146 nan 8.230 nan 0.000 0.439 99 L N 1.199 122.417 121.223 -0.009 0.000 2.357 99 L HA 0.291 4.632 4.340 0.003 0.000 0.273 99 L C -1.974 174.895 176.870 -0.002 0.000 1.080 99 L CA -1.641 53.200 54.840 0.002 0.000 0.803 99 L CB 0.787 42.848 42.059 0.005 0.000 1.174 99 L HN 0.002 nan 8.230 nan 0.000 0.443 100 P HA 0.146 nan 4.420 nan 0.000 0.281 100 P C 0.533 177.821 177.300 -0.020 0.000 1.249 100 P CA -0.086 63.010 63.100 -0.006 0.000 0.810 100 P CB 1.243 32.943 31.700 0.000 0.000 1.008 101 G N 2.921 111.705 108.800 -0.027 0.000 3.025 101 G HA2 -0.377 3.584 3.960 0.003 0.000 0.529 101 G HA3 -0.377 3.584 3.960 0.003 0.000 0.529 101 G C 1.198 176.050 174.900 -0.080 0.000 0.974 101 G CA 0.953 46.026 45.100 -0.046 0.000 0.795 101 G HN 0.565 nan 8.290 nan 0.000 0.992 102 E N -0.306 119.827 120.200 -0.111 0.000 2.147 102 E HA -0.137 4.215 4.350 0.003 0.000 0.199 102 E C 2.718 179.180 176.600 -0.229 0.000 1.005 102 E CA 1.212 57.478 56.400 -0.223 0.000 0.810 102 E CB -0.442 29.130 29.700 -0.213 0.000 0.736 102 E HN 0.309 nan 8.360 nan 0.000 0.460 103 L N 0.555 121.725 121.223 -0.088 0.000 2.042 103 L HA -0.149 4.193 4.340 0.003 0.000 0.210 103 L C 2.249 179.116 176.870 -0.004 0.000 1.076 103 L CA 1.857 56.690 54.840 -0.012 0.000 0.749 103 L CB -1.144 40.927 42.059 0.020 0.000 0.893 103 L HN 0.064 nan 8.230 nan 0.000 0.432 104 A N -0.833 121.970 122.820 -0.027 0.000 1.845 104 A HA -0.233 4.089 4.320 0.003 0.000 0.215 104 A C 2.289 179.864 177.584 -0.014 0.000 1.195 104 A CA 1.773 53.801 52.037 -0.016 0.000 0.616 104 A CB -0.470 18.517 19.000 -0.022 0.000 0.832 104 A HN 0.386 nan 8.150 nan 0.000 0.443 105 K N -0.944 119.422 120.400 -0.056 0.000 2.059 105 K HA -0.263 4.058 4.320 0.003 0.000 0.212 105 K C 1.938 178.569 176.600 0.052 0.000 1.050 105 K CA 2.151 58.413 56.287 -0.042 0.000 0.927 105 K CB -0.513 31.916 32.500 -0.119 0.000 0.714 105 K HN 0.771 nan 8.250 nan 0.000 0.447 106 H N -0.473 118.598 119.070 0.002 0.000 2.389 106 H HA -0.030 4.527 4.556 0.003 0.000 0.299 106 H C 2.216 177.545 175.328 0.002 0.000 1.081 106 H CA 0.511 56.560 56.048 0.003 0.000 1.345 106 H CB 0.070 29.834 29.762 0.004 0.000 1.393 106 H HN 0.304 nan 8.280 nan 0.000 0.520 107 A N 0.675 123.571 122.820 0.127 0.000 1.902 107 A HA -0.138 4.183 4.320 0.003 0.000 0.217 107 A C 2.575 180.183 177.584 0.040 0.000 1.181 107 A CA 1.442 53.519 52.037 0.065 0.000 0.623 107 A CB -0.800 18.224 19.000 0.040 0.000 0.818 107 A HN 0.205 nan 8.150 nan 0.000 0.443 108 V N -0.008 119.927 119.914 0.036 0.000 2.343 108 V HA -0.228 3.893 4.120 0.003 0.000 0.247 108 V C 2.795 178.906 176.094 0.028 0.000 1.051 108 V CA 2.336 64.649 62.300 0.021 0.000 1.036 108 V CB -0.770 31.062 31.823 0.015 0.000 0.654 108 V HN 0.571 nan 8.190 nan 0.000 0.451 109 S N -0.642 115.087 115.700 0.048 0.000 2.356 109 S HA -0.175 4.297 4.470 0.003 0.000 0.223 109 S C 1.948 176.564 174.600 0.027 0.000 1.032 109 S CA 1.262 59.488 58.200 0.042 0.000 1.005 109 S CB -0.270 62.967 63.200 0.062 0.000 0.867 109 S HN 0.629 nan 8.310 nan 0.000 0.449 110 E N 0.936 121.152 120.200 0.027 0.000 2.051 110 E HA -0.099 4.252 4.350 0.003 0.000 0.192 110 E C 2.376 178.983 176.600 0.011 0.000 0.991 110 E CA 1.179 57.588 56.400 0.014 0.000 0.799 110 E CB -0.671 29.037 29.700 0.013 0.000 0.748 110 E HN 0.551 nan 8.360 nan 0.000 0.449 111 G N 0.983 109.788 108.800 0.009 0.000 2.433 111 G HA2 -0.270 3.692 3.960 0.003 0.000 0.216 111 G HA3 -0.270 3.692 3.960 0.003 0.000 0.216 111 G C 1.721 176.624 174.900 0.004 0.000 1.186 111 G CA 1.509 46.608 45.100 -0.002 0.000 0.779 111 G HN 0.209 nan 8.290 nan 0.000 0.543 112 T N 0.387 114.947 114.554 0.009 0.000 2.665 112 T HA -0.141 4.210 4.350 0.003 0.000 0.268 112 T C 2.224 176.937 174.700 0.022 0.000 1.035 112 T CA 1.707 63.815 62.100 0.014 0.000 1.151 112 T CB -0.197 68.680 68.868 0.015 0.000 0.862 112 T HN 0.389 nan 8.240 nan 0.000 0.438 113 K N 0.907 121.319 120.400 0.021 0.000 2.009 113 K HA -0.111 4.210 4.320 0.003 0.000 0.210 113 K C 2.534 179.155 176.600 0.036 0.000 1.049 113 K CA 1.432 57.734 56.287 0.025 0.000 0.929 113 K CB -0.397 32.114 32.500 0.018 0.000 0.714 113 K HN 0.279 nan 8.250 nan 0.000 0.440 114 A N 0.562 123.401 122.820 0.033 0.000 1.940 114 A HA -0.132 4.190 4.320 0.003 0.000 0.219 114 A C 2.246 179.878 177.584 0.080 0.000 1.176 114 A CA 1.817 53.882 52.037 0.047 0.000 0.631 114 A CB -0.642 18.371 19.000 0.021 0.000 0.814 114 A HN 0.207 nan 8.150 nan 0.000 0.446 115 V N 0.439 120.388 119.914 0.058 0.000 2.244 115 V HA -0.246 3.876 4.120 0.003 0.000 0.244 115 V C 3.062 179.232 176.094 0.127 0.000 1.042 115 V CA 2.521 64.873 62.300 0.087 0.000 1.006 115 V CB -1.539 30.308 31.823 0.040 0.000 0.641 115 V HN 0.841 nan 8.190 nan 0.000 0.446 116 T N -1.021 113.579 114.554 0.076 0.000 2.720 116 T HA -0.338 4.014 4.350 0.003 0.000 0.268 116 T C 1.865 176.602 174.700 0.063 0.000 1.037 116 T CA 2.095 64.231 62.100 0.060 0.000 1.144 116 T CB -0.369 68.521 68.868 0.037 0.000 0.864 116 T HN 0.471 nan 8.240 nan 0.000 0.444 117 K N -0.238 120.205 120.400 0.072 0.000 1.985 117 K HA -0.180 4.141 4.320 0.003 0.000 0.210 117 K C 2.261 178.904 176.600 0.072 0.000 1.047 117 K CA 1.506 57.830 56.287 0.061 0.000 0.932 117 K CB -0.556 31.983 32.500 0.064 0.000 0.716 117 K HN 0.436 nan 8.250 nan 0.000 0.439 118 Y N 1.801 122.103 120.300 0.004 0.000 2.151 118 Y HA -0.312 4.239 4.550 0.001 0.000 0.284 118 Y C 2.454 178.356 175.900 0.004 0.000 1.166 118 Y CA 2.683 60.785 58.100 0.004 0.000 1.163 118 Y CB -0.716 37.746 38.460 0.004 0.000 0.974 118 Y HN 0.378 nan 8.280 nan 0.000 0.511 119 T N -3.723 110.856 114.554 0.041 0.000 2.896 119 T HA -0.098 4.253 4.350 0.003 0.000 0.263 119 T C 1.877 176.531 174.700 -0.076 0.000 1.050 119 T CA 1.225 63.304 62.100 -0.033 0.000 1.140 119 T CB -0.843 68.065 68.868 0.067 0.000 0.877 119 T HN 0.246 nan 8.240 nan 0.000 0.457 120 S N 1.210 116.888 115.700 -0.038 0.000 2.711 120 S HA 0.396 4.868 4.470 0.003 0.000 0.237 120 S C 1.798 176.357 174.600 -0.068 0.000 0.971 120 S CA 0.626 58.804 58.200 -0.037 0.000 0.964 120 S CB -1.059 62.133 63.200 -0.013 0.000 0.775 120 S HN 1.046 nan 8.310 nan 0.000 0.540 121 A N 0.093 122.834 122.820 -0.131 0.000 4.284 121 A HA -0.308 4.014 4.320 0.003 0.000 0.264 121 A C 0.905 178.417 177.584 -0.120 0.000 0.856 121 A CA 1.743 53.680 52.037 -0.166 0.000 1.165 121 A CB -1.789 17.146 19.000 -0.108 0.000 1.059 121 A HN 0.541 nan 8.150 nan 0.000 0.803 122 K N 0.000 120.359 120.400 -0.069 0.000 2.780 122 K HA 0.000 4.322 4.320 0.003 0.000 0.191 122 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 122 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543