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 1cjq_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 0.000 175.571 175.510 0.102 0.000 1.280 24 N CA 0.000 53.106 53.050 0.093 0.000 0.885 24 N CB 0.000 38.552 38.487 0.108 0.000 1.341 25 Y N 3.254 123.547 120.300 -0.012 0.000 2.102 25 Y HA -0.288 4.251 4.550 -0.019 0.000 0.280 25 Y C 2.107 177.957 175.900 -0.083 0.000 1.178 25 Y CA 2.410 60.476 58.100 -0.056 0.000 1.146 25 Y CB -0.291 38.136 38.460 -0.054 0.000 0.968 25 Y HN 0.661 nan 8.280 nan 0.000 0.504 26 c N 0.718 119.394 118.600 0.127 0.000 2.436 26 c HA -0.203 4.357 4.570 -0.018 0.000 0.277 26 c C 2.405 176.424 174.090 -0.118 0.000 1.241 26 c CA 1.644 57.977 56.329 0.007 0.000 1.721 26 c CB -1.674 40.965 42.510 0.214 0.000 2.043 26 c HN 0.693 nan 8.230 nan 0.000 0.472 27 N N 0.379 119.101 118.700 0.036 0.000 2.205 27 N HA -0.209 4.520 4.740 -0.018 0.000 0.186 27 N C 1.743 177.212 175.510 -0.067 0.000 1.015 27 N CA 1.275 54.356 53.050 0.053 0.000 0.862 27 N CB -0.207 38.344 38.487 0.106 0.000 0.986 27 N HN 0.541 nan 8.380 nan 0.000 0.429 28 Q N 0.027 119.743 119.800 -0.141 0.000 1.984 28 Q HA 0.078 4.407 4.340 -0.018 0.000 0.196 28 Q C 1.840 177.669 176.000 -0.285 0.000 0.975 28 Q CA 1.183 56.874 55.803 -0.187 0.000 0.827 28 Q CB -0.121 28.505 28.738 -0.186 0.000 0.894 28 Q HN 0.165 nan 8.270 nan 0.000 0.438 29 M N -0.387 118.892 119.600 -0.535 0.000 2.082 29 M HA -0.164 4.305 4.480 -0.018 0.000 0.258 29 M C 2.006 178.115 176.300 -0.319 0.000 1.069 29 M CA 1.564 56.481 55.300 -0.638 0.000 1.102 29 M CB -0.908 30.835 32.600 -1.429 0.000 1.336 29 M HN 0.356 nan 8.290 nan 0.000 0.404 30 M N -0.558 118.909 119.600 -0.222 0.000 2.108 30 M HA -0.212 4.257 4.480 -0.018 0.000 0.261 30 M C 2.067 178.320 176.300 -0.079 0.000 1.066 30 M CA 1.535 56.783 55.300 -0.088 0.000 1.107 30 M CB -1.157 31.257 32.600 -0.309 0.000 1.356 30 M HN 0.136 nan 8.290 nan 0.000 0.406 31 K N 0.592 120.935 120.400 -0.095 0.000 1.973 31 K HA -0.119 4.190 4.320 -0.018 0.000 0.212 31 K C 2.178 178.750 176.600 -0.047 0.000 1.047 31 K CA 2.308 58.566 56.287 -0.049 0.000 0.937 31 K CB -0.879 31.590 32.500 -0.052 0.000 0.721 31 K HN 0.192 nan 8.250 nan 0.000 0.440 32 S N 0.280 115.933 115.700 -0.077 0.000 2.369 32 S HA -0.182 4.277 4.470 -0.018 0.000 0.225 32 S C 1.754 176.329 174.600 -0.041 0.000 1.043 32 S CA 1.237 59.397 58.200 -0.066 0.000 1.074 32 S CB -0.388 62.752 63.200 -0.100 0.000 0.962 32 S HN 0.330 nan 8.310 nan 0.000 0.433 33 R N 2.059 122.537 120.500 -0.036 0.000 2.395 33 R HA 0.043 4.372 4.340 -0.018 0.000 0.203 33 R C 1.078 177.381 176.300 0.004 0.000 1.076 33 R CA 0.655 56.755 56.100 0.000 0.000 1.059 33 R CB -2.092 28.242 30.300 0.057 0.000 0.860 33 R HN 0.834 nan 8.270 nan 0.000 0.476 34 N N 0.067 118.767 118.700 -0.001 0.000 2.741 34 N HA -0.228 4.501 4.740 -0.018 0.000 0.251 34 N C 0.205 175.724 175.510 0.015 0.000 1.112 34 N CA 0.319 53.375 53.050 0.010 0.000 0.750 34 N CB -0.857 37.635 38.487 0.009 0.000 1.119 34 N HN 0.227 nan 8.380 nan 0.000 0.561 35 L N 0.234 121.462 121.223 0.008 0.000 2.270 35 L HA 0.058 4.387 4.340 -0.018 0.000 0.210 35 L C 1.880 178.769 176.870 0.032 0.000 1.104 35 L CA 2.023 56.863 54.840 0.001 0.000 0.804 35 L CB 0.154 42.194 42.059 -0.032 0.000 0.937 35 L HN 0.534 nan 8.230 nan 0.000 0.450 36 T N -5.618 108.967 114.554 0.051 0.000 3.516 36 T HA 0.143 4.482 4.350 -0.018 0.000 0.300 36 T C 0.911 175.693 174.700 0.135 0.000 0.995 36 T CA -0.488 61.686 62.100 0.123 0.000 0.982 36 T CB 0.048 69.006 68.868 0.150 0.000 1.199 36 T HN -0.038 nan 8.240 nan 0.000 0.481 37 K N 1.493 121.958 120.400 0.109 0.000 2.404 37 K HA 0.084 4.393 4.320 -0.018 0.000 0.194 37 K C 0.758 177.467 176.600 0.182 0.000 1.023 37 K CA 0.933 57.285 56.287 0.108 0.000 1.094 37 K CB 0.361 32.896 32.500 0.057 0.000 0.841 37 K HN 0.539 nan 8.250 nan 0.000 0.523 38 D N -0.505 120.031 120.400 0.225 0.000 2.530 38 D HA -0.014 4.616 4.640 -0.018 0.000 0.290 38 D C -0.351 175.966 176.300 0.029 0.000 1.398 38 D CA -0.314 53.802 54.000 0.194 0.000 0.848 38 D CB 0.221 41.059 40.800 0.064 0.000 1.279 38 D HN 0.198 nan 8.370 nan 0.000 0.483 39 R N -1.293 119.317 120.500 0.183 0.000 2.828 39 R HA 0.468 4.797 4.340 -0.018 0.000 0.280 39 R C -1.912 174.538 176.300 0.249 0.000 1.020 39 R CA -0.725 55.408 56.100 0.055 0.000 0.855 39 R CB 0.160 30.441 30.300 -0.033 0.000 1.278 39 R HN -0.038 nan 8.270 nan 0.000 0.495 40 c N 1.345 120.081 118.600 0.227 0.000 2.303 40 c HA 0.497 5.057 4.570 -0.018 0.000 0.326 40 c C -0.028 174.185 174.090 0.205 0.000 1.285 40 c CA -0.585 55.898 56.329 0.258 0.000 1.675 40 c CB 0.863 43.498 42.510 0.208 0.000 2.289 40 c HN 0.633 nan 8.230 nan 0.000 0.512 41 K N 3.565 124.126 120.400 0.269 0.000 2.248 41 K HA 0.225 4.535 4.320 -0.018 0.000 0.281 41 K C -1.755 175.010 176.600 0.276 0.000 1.054 41 K CA -1.257 55.145 56.287 0.191 0.000 0.903 41 K CB 1.230 33.788 32.500 0.096 0.000 1.077 41 K HN 0.324 nan 8.250 nan 0.000 0.474 42 P HA -0.215 nan 4.420 nan 0.000 0.213 42 P C -0.174 177.239 177.300 0.189 0.000 1.176 42 P CA 0.978 64.155 63.100 0.129 0.000 0.919 42 P CB 0.192 31.932 31.700 0.066 0.000 0.791 43 V N -2.123 117.862 119.914 0.119 0.000 3.019 43 V HA 0.665 4.775 4.120 -0.018 0.000 0.317 43 V C -0.347 175.738 176.094 -0.014 0.000 1.094 43 V CA -0.671 61.677 62.300 0.081 0.000 1.000 43 V CB 1.674 33.522 31.823 0.042 0.000 1.060 43 V HN 0.053 nan 8.190 nan 0.000 0.443 44 N N -0.213 118.423 118.700 -0.107 0.000 3.343 44 N HA 0.215 4.944 4.740 -0.018 0.000 0.225 44 N C -1.308 173.922 175.510 -0.466 0.000 1.096 44 N CA -0.194 52.654 53.050 -0.337 0.000 1.040 44 N CB 1.777 40.007 38.487 -0.429 0.000 1.611 44 N HN 0.709 nan 8.380 nan 0.000 0.689 45 T N 3.420 117.593 114.554 -0.636 0.000 2.795 45 T HA 0.536 4.875 4.350 -0.018 0.000 0.282 45 T C -0.748 173.500 174.700 -0.754 0.000 0.980 45 T CA -0.017 61.713 62.100 -0.617 0.000 1.012 45 T CB 0.099 68.481 68.868 -0.810 0.000 0.936 45 T HN 0.248 nan 8.240 nan 0.000 0.457 46 F N 2.453 122.273 119.950 -0.217 0.000 2.411 46 F HA 0.471 4.992 4.527 -0.012 0.000 0.352 46 F C 0.188 175.806 175.800 -0.302 0.000 1.123 46 F CA -1.015 56.852 58.000 -0.221 0.000 1.044 46 F CB 1.147 40.090 39.000 -0.095 0.000 1.135 46 F HN 0.190 nan 8.300 nan 0.000 0.461 47 V N 3.483 123.340 119.914 -0.094 0.000 2.509 47 V HA 0.162 4.272 4.120 -0.018 0.000 0.284 47 V C 0.427 176.401 176.094 -0.201 0.000 1.047 47 V CA -0.664 61.594 62.300 -0.070 0.000 0.952 47 V CB 0.835 32.696 31.823 0.064 0.000 0.988 47 V HN 0.703 nan 8.190 nan 0.000 0.469 48 H N 2.630 121.755 119.070 0.093 0.000 2.550 48 H HA 0.381 4.927 4.556 -0.017 0.000 0.304 48 H C -0.039 175.319 175.328 0.049 0.000 1.086 48 H CA -0.176 55.910 56.048 0.063 0.000 1.089 48 H CB 0.510 30.289 29.762 0.029 0.000 1.528 48 H HN 0.647 nan 8.280 nan 0.000 0.539 49 E N 0.993 121.255 120.200 0.104 0.000 2.281 49 E HA 0.201 4.540 4.350 -0.018 0.000 0.262 49 E C 0.202 176.838 176.600 0.061 0.000 0.933 49 E CA -0.691 55.758 56.400 0.081 0.000 0.809 49 E CB 2.024 31.769 29.700 0.074 0.000 1.242 49 E HN 0.235 nan 8.360 nan 0.000 0.418 50 S N 0.357 116.087 115.700 0.051 0.000 2.568 50 S HA -0.025 4.434 4.470 -0.018 0.000 0.282 50 S C 1.144 175.767 174.600 0.039 0.000 1.338 50 S CA -0.496 57.728 58.200 0.041 0.000 1.045 50 S CB 0.515 63.735 63.200 0.033 0.000 0.873 50 S HN 0.529 nan 8.310 nan 0.000 0.516 51 L N 2.773 124.015 121.223 0.032 0.000 2.131 51 L HA 0.069 4.398 4.340 -0.018 0.000 0.210 51 L C 2.476 179.362 176.870 0.027 0.000 1.092 51 L CA 2.276 57.134 54.840 0.029 0.000 0.759 51 L CB -1.541 40.532 42.059 0.023 0.000 0.903 51 L HN 0.947 nan 8.230 nan 0.000 0.435 52 A N -0.696 122.138 122.820 0.024 0.000 1.877 52 A HA -0.205 4.104 4.320 -0.018 0.000 0.216 52 A C 2.010 179.610 177.584 0.026 0.000 1.186 52 A CA 1.788 53.838 52.037 0.022 0.000 0.620 52 A CB -0.885 18.126 19.000 0.019 0.000 0.822 52 A HN 0.492 nan 8.150 nan 0.000 0.443 53 D N -0.219 120.200 120.400 0.031 0.000 2.104 53 D HA -0.124 4.505 4.640 -0.018 0.000 0.194 53 D C 2.072 178.398 176.300 0.044 0.000 0.994 53 D CA 1.575 55.598 54.000 0.038 0.000 0.830 53 D CB -0.480 40.345 40.800 0.041 0.000 0.959 53 D HN 0.202 nan 8.370 nan 0.000 0.452 54 V N 0.526 120.467 119.914 0.045 0.000 2.343 54 V HA -0.246 3.863 4.120 -0.018 0.000 0.247 54 V C 2.428 178.542 176.094 0.033 0.000 1.051 54 V CA 1.620 63.950 62.300 0.050 0.000 1.036 54 V CB -0.533 31.325 31.823 0.059 0.000 0.654 54 V HN 0.209 nan 8.190 nan 0.000 0.451 55 Q N -0.393 119.420 119.800 0.022 0.000 2.167 55 Q HA -0.084 4.246 4.340 -0.018 0.000 0.202 55 Q C 2.326 178.326 176.000 0.000 0.000 0.970 55 Q CA 1.400 57.206 55.803 0.004 0.000 0.855 55 Q CB -0.344 28.397 28.738 0.006 0.000 0.911 55 Q HN 0.682 nan 8.270 nan 0.000 0.438 56 A N 0.152 122.982 122.820 0.017 0.000 2.125 56 A HA -0.100 4.209 4.320 -0.018 0.000 0.219 56 A C 2.132 179.731 177.584 0.025 0.000 1.156 56 A CA 0.818 52.869 52.037 0.022 0.000 0.671 56 A CB -0.353 18.669 19.000 0.037 0.000 0.794 56 A HN 0.213 nan 8.150 nan 0.000 0.459 57 V N -1.005 118.925 119.914 0.027 0.000 2.594 57 V HA -0.299 3.810 4.120 -0.018 0.000 0.253 57 V C 2.314 178.394 176.094 -0.024 0.000 1.069 57 V CA 1.736 64.059 62.300 0.038 0.000 1.082 57 V CB -1.176 30.674 31.823 0.045 0.000 0.680 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.920 119.454 118.600 -0.109 0.000 2.443 58 c HA -0.054 4.505 4.570 -0.018 0.000 0.290 58 c C 2.105 175.872 174.090 -0.539 0.000 1.476 58 c CA 1.169 57.298 56.329 -0.333 0.000 1.772 58 c CB -1.585 40.800 42.510 -0.209 0.000 1.714 58 c HN 0.697 nan 8.230 nan 0.000 0.562 59 S N -1.006 114.555 115.700 -0.232 0.000 2.711 59 S HA 0.280 4.739 4.470 -0.018 0.000 0.247 59 S C 0.007 174.620 174.600 0.022 0.000 1.079 59 S CA -0.494 57.621 58.200 -0.141 0.000 1.050 59 S CB -0.008 63.170 63.200 -0.037 0.000 0.885 59 S HN 0.688 nan 8.310 nan 0.000 0.498 60 Q N 0.672 120.506 119.800 0.057 0.000 3.207 60 Q HA 0.442 4.771 4.340 -0.018 0.000 0.224 60 Q C -0.588 175.467 176.000 0.091 0.000 1.062 60 Q CA -1.192 54.669 55.803 0.098 0.000 0.789 60 Q CB 0.242 28.994 28.738 0.023 0.000 2.631 60 Q HN -0.041 nan 8.270 nan 0.000 0.409 61 K N 3.295 123.570 120.400 -0.209 0.000 2.367 61 K HA -0.021 4.289 4.320 -0.018 0.000 0.275 61 K C -0.433 176.148 176.600 -0.032 0.000 1.125 61 K CA 0.401 56.596 56.287 -0.153 0.000 1.133 61 K CB -0.899 31.423 32.500 -0.298 0.000 0.875 61 K HN 0.506 nan 8.250 nan 0.000 0.467 62 N N 3.241 121.932 118.700 -0.016 0.000 2.411 62 N HA 0.151 4.880 4.740 -0.018 0.000 0.259 62 N C -0.472 174.896 175.510 -0.237 0.000 1.103 62 N CA -0.328 52.562 53.050 -0.268 0.000 0.954 62 N CB 0.619 39.025 38.487 -0.134 0.000 1.085 62 N HN 0.198 nan 8.380 nan 0.000 0.485 63 V N 0.331 120.065 119.914 -0.300 0.000 3.160 63 V HA 0.820 4.930 4.120 -0.018 0.000 0.310 63 V C -0.104 175.867 176.094 -0.205 0.000 1.181 63 V CA -1.249 60.931 62.300 -0.200 0.000 1.047 63 V CB 0.880 32.607 31.823 -0.160 0.000 1.068 63 V HN 0.664 nan 8.190 nan 0.000 0.441 64 A N 0.200 122.935 122.820 -0.142 0.000 2.351 64 A HA 0.656 4.965 4.320 -0.018 0.000 0.257 64 A C 0.407 177.921 177.584 -0.117 0.000 1.087 64 A CA -0.054 51.911 52.037 -0.119 0.000 0.798 64 A CB -0.015 18.934 19.000 -0.085 0.000 1.033 64 A HN 1.237 nan 8.150 nan 0.000 0.488 65 c N 0.424 118.961 118.600 -0.106 0.000 2.365 65 c HA 0.352 4.911 4.570 -0.018 0.000 0.374 65 c C 1.931 175.973 174.090 -0.080 0.000 1.318 65 c CA -0.678 55.591 56.329 -0.100 0.000 2.239 65 c CB 0.384 42.836 42.510 -0.098 0.000 2.144 65 c HN 1.002 nan 8.230 nan 0.000 0.581 66 K N 1.555 121.910 120.400 -0.075 0.000 2.211 66 K HA -0.110 4.199 4.320 -0.018 0.000 0.203 66 K C 1.458 178.024 176.600 -0.056 0.000 1.050 66 K CA 1.305 57.557 56.287 -0.059 0.000 0.945 66 K CB -0.217 32.252 32.500 -0.051 0.000 0.732 66 K HN 0.701 nan 8.250 nan 0.000 0.451 67 N N 0.155 118.816 118.700 -0.065 0.000 2.434 67 N HA -0.049 4.680 4.740 -0.018 0.000 0.196 67 N C 1.077 176.558 175.510 -0.049 0.000 1.183 67 N CA 1.094 54.109 53.050 -0.059 0.000 0.849 67 N CB 0.590 39.033 38.487 -0.074 0.000 0.992 67 N HN 0.283 nan 8.380 nan 0.000 0.460 68 G N 0.355 109.125 108.800 -0.050 0.000 2.640 68 G HA2 -0.319 3.630 3.960 -0.018 0.000 0.226 68 G HA3 -0.319 3.630 3.960 -0.018 0.000 0.226 68 G C -0.031 174.841 174.900 -0.047 0.000 1.222 68 G CA 0.092 45.165 45.100 -0.045 0.000 0.729 68 G HN 0.477 nan 8.290 nan 0.000 0.516 69 Q N 1.917 121.691 119.800 -0.043 0.000 2.304 69 Q HA 0.230 4.559 4.340 -0.018 0.000 0.315 69 Q C 0.913 176.878 176.000 -0.058 0.000 1.075 69 Q CA 1.424 57.205 55.803 -0.037 0.000 0.988 69 Q CB 0.371 29.095 28.738 -0.023 0.000 1.146 69 Q HN 0.768 nan 8.270 nan 0.000 0.383 70 T N -0.427 114.093 114.554 -0.056 0.000 3.285 70 T HA 0.141 4.480 4.350 -0.018 0.000 0.232 70 T C 0.425 175.052 174.700 -0.121 0.000 0.973 70 T CA -0.694 61.348 62.100 -0.097 0.000 1.023 70 T CB -0.501 68.320 68.868 -0.079 0.000 1.158 70 T HN 0.548 nan 8.240 nan 0.000 0.590 71 N N -0.106 118.527 118.700 -0.112 0.000 2.497 71 N HA 0.165 4.895 4.740 -0.018 0.000 0.284 71 N C -0.811 174.589 175.510 -0.183 0.000 1.459 71 N CA -0.451 52.565 53.050 -0.056 0.000 0.899 71 N CB -0.405 38.164 38.487 0.136 0.000 1.316 71 N HN 0.310 nan 8.380 nan 0.000 0.500 72 c N 0.693 119.045 118.600 -0.413 0.000 2.435 72 c HA 0.604 5.164 4.570 -0.018 0.000 0.333 72 c C -1.063 172.620 174.090 -0.679 0.000 1.202 72 c CA -0.359 55.762 56.329 -0.346 0.000 1.830 72 c CB 0.004 42.387 42.510 -0.211 0.000 2.326 72 c HN 0.431 nan 8.230 nan 0.000 0.507 73 Y N 1.445 121.704 120.300 -0.070 0.000 2.327 73 Y HA 0.395 4.935 4.550 -0.017 0.000 0.325 73 Y C 0.133 175.973 175.900 -0.100 0.000 0.999 73 Y CA -0.327 57.730 58.100 -0.071 0.000 1.195 73 Y CB 0.741 39.181 38.460 -0.033 0.000 1.132 73 Y HN 0.634 nan 8.280 nan 0.000 0.455 74 Q N 2.505 122.281 119.800 -0.039 0.000 2.327 74 Q HA 0.338 4.667 4.340 -0.018 0.000 0.254 74 Q C -0.026 175.956 176.000 -0.030 0.000 0.952 74 Q CA -0.440 55.330 55.803 -0.055 0.000 0.884 74 Q CB 0.912 29.590 28.738 -0.101 0.000 1.224 74 Q HN 0.799 nan 8.270 nan 0.000 0.422 75 S N 2.909 118.632 115.700 0.037 0.000 2.572 75 S HA 0.031 4.490 4.470 -0.018 0.000 0.279 75 S C 0.445 175.129 174.600 0.140 0.000 1.341 75 S CA -0.452 57.796 58.200 0.080 0.000 1.043 75 S CB 0.421 63.675 63.200 0.090 0.000 0.887 75 S HN 0.687 nan 8.310 nan 0.000 0.516 76 Y N 2.402 122.782 120.300 0.135 0.000 2.109 76 Y HA -0.042 4.499 4.550 -0.016 0.000 0.285 76 Y C 2.160 178.156 175.900 0.160 0.000 1.131 76 Y CA 1.649 59.836 58.100 0.145 0.000 1.121 76 Y CB -0.662 37.847 38.460 0.082 0.000 0.987 76 Y HN 0.907 nan 8.280 nan 0.000 0.495 77 S N -0.832 114.986 115.700 0.198 0.000 2.694 77 S HA 0.394 4.853 4.470 -0.018 0.000 0.278 77 S C 0.073 174.482 174.600 -0.318 0.000 1.152 77 S CA -0.338 57.845 58.200 -0.028 0.000 1.010 77 S CB 1.042 64.251 63.200 0.015 0.000 1.104 77 S HN 0.266 nan 8.310 nan 0.000 0.547 78 T N -0.434 113.920 114.554 -0.333 0.000 2.794 78 T HA 0.606 4.945 4.350 -0.018 0.000 0.280 78 T C -0.049 174.591 174.700 -0.100 0.000 0.987 78 T CA -0.968 60.936 62.100 -0.327 0.000 0.993 78 T CB 0.450 69.143 68.868 -0.291 0.000 0.939 78 T HN 0.547 nan 8.240 nan 0.000 0.449 79 M N 2.221 121.803 119.600 -0.030 0.000 2.444 79 M HA 0.428 4.897 4.480 -0.018 0.000 0.319 79 M C 0.541 176.881 176.300 0.068 0.000 1.183 79 M CA -0.827 54.496 55.300 0.039 0.000 1.032 79 M CB 1.515 34.164 32.600 0.081 0.000 1.569 79 M HN 0.734 nan 8.290 nan 0.000 0.468 80 S N 2.320 118.078 115.700 0.097 0.000 2.474 80 S HA 0.593 5.053 4.470 -0.018 0.000 0.276 80 S C -0.342 174.404 174.600 0.244 0.000 1.227 80 S CA -0.665 57.610 58.200 0.125 0.000 1.050 80 S CB -0.338 62.926 63.200 0.108 0.000 0.939 80 S HN 0.593 nan 8.310 nan 0.000 0.490 81 I N 1.790 122.497 120.570 0.228 0.000 3.516 81 I HA 0.755 4.915 4.170 -0.018 0.000 0.302 81 I C -0.901 175.375 176.117 0.265 0.000 1.143 81 I CA -1.023 60.436 61.300 0.266 0.000 1.003 81 I CB 2.253 40.352 38.000 0.166 0.000 1.347 81 I HN 0.339 nan 8.210 nan 0.000 0.486 82 T N 0.900 115.592 114.554 0.229 0.000 3.313 82 T HA 0.179 4.518 4.350 -0.018 0.000 0.333 82 T C -1.237 173.586 174.700 0.205 0.000 0.904 82 T CA -0.307 61.923 62.100 0.217 0.000 1.079 82 T CB 0.350 69.386 68.868 0.280 0.000 1.017 82 T HN 0.802 nan 8.240 nan 0.000 0.471 83 D N 1.924 122.402 120.400 0.130 0.000 2.358 83 D HA 0.205 4.834 4.640 -0.018 0.000 0.258 83 D C -0.305 176.088 176.300 0.155 0.000 1.223 83 D CA -0.144 53.917 54.000 0.101 0.000 0.886 83 D CB 0.388 41.239 40.800 0.085 0.000 1.120 83 D HN 0.419 nan 8.370 nan 0.000 0.482 84 c N 6.282 124.978 118.600 0.160 0.000 2.225 84 c HA 0.447 5.006 4.570 -0.018 0.000 0.323 84 c C 0.128 174.400 174.090 0.304 0.000 1.164 84 c CA -0.928 55.550 56.329 0.248 0.000 1.565 84 c CB -0.667 41.962 42.510 0.198 0.000 2.124 84 c HN 0.525 nan 8.230 nan 0.000 0.461 85 R N 1.975 122.648 120.500 0.289 0.000 2.474 85 R HA 0.343 4.672 4.340 -0.018 0.000 0.295 85 R C 0.017 176.380 176.300 0.106 0.000 0.980 85 R CA -0.268 55.952 56.100 0.200 0.000 0.934 85 R CB 1.341 31.702 30.300 0.102 0.000 1.101 85 R HN 0.718 nan 8.270 nan 0.000 0.469 86 E N 2.039 122.205 120.200 -0.056 0.000 2.223 86 E HA 0.052 4.392 4.350 -0.018 0.000 0.282 86 E C -0.342 176.147 176.600 -0.185 0.000 1.046 86 E CA -0.200 55.965 56.400 -0.391 0.000 0.857 86 E CB 0.894 30.393 29.700 -0.336 0.000 1.055 86 E HN 0.515 nan 8.360 nan 0.000 0.409 87 T N 1.138 115.582 114.554 -0.183 0.000 2.918 87 T HA 0.152 4.491 4.350 -0.018 0.000 0.302 87 T C 1.355 176.005 174.700 -0.082 0.000 1.045 87 T CA -0.313 61.733 62.100 -0.091 0.000 1.114 87 T CB 1.510 70.337 68.868 -0.069 0.000 0.965 87 T HN 0.515 nan 8.240 nan 0.000 0.540 88 G N 1.294 110.066 108.800 -0.048 0.000 2.462 88 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.220 88 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.220 88 G C 1.626 176.506 174.900 -0.034 0.000 1.121 88 G CA 0.753 45.831 45.100 -0.036 0.000 0.758 88 G HN 0.960 nan 8.290 nan 0.000 0.559 89 S N 0.028 115.706 115.700 -0.036 0.000 2.555 89 S HA 0.127 4.586 4.470 -0.018 0.000 0.230 89 S C 1.321 175.900 174.600 -0.034 0.000 0.978 89 S CA 0.506 58.689 58.200 -0.029 0.000 0.934 89 S CB -0.164 63.022 63.200 -0.024 0.000 0.766 89 S HN 0.543 nan 8.310 nan 0.000 0.533 90 S N 1.012 116.680 115.700 -0.054 0.000 2.616 90 S HA 0.622 5.082 4.470 -0.018 0.000 0.277 90 S C -0.650 173.932 174.600 -0.031 0.000 1.234 90 S CA -0.724 57.442 58.200 -0.056 0.000 1.028 90 S CB 1.484 64.622 63.200 -0.104 0.000 0.988 90 S HN 0.440 nan 8.310 nan 0.000 0.522 91 K N 1.538 121.934 120.400 -0.008 0.000 2.523 91 K HA 0.236 4.545 4.320 -0.018 0.000 0.257 91 K C -1.561 175.081 176.600 0.071 0.000 0.932 91 K CA -0.820 55.489 56.287 0.038 0.000 0.812 91 K CB 1.473 33.995 32.500 0.037 0.000 1.326 91 K HN 0.767 nan 8.250 nan 0.000 0.433 92 Y N 5.005 125.303 120.300 -0.003 0.000 2.805 92 Y HA 0.017 4.557 4.550 -0.016 0.000 0.337 92 Y C -1.519 174.385 175.900 0.007 0.000 1.252 92 Y CA -0.589 57.516 58.100 0.010 0.000 1.515 92 Y CB 0.791 39.261 38.460 0.015 0.000 1.305 92 Y HN 0.505 nan 8.280 nan 0.000 0.600 93 P HA -0.042 nan 4.420 nan 0.000 0.249 93 P C -1.054 175.993 177.300 -0.420 0.000 1.241 93 P CA 0.666 63.181 63.100 -0.975 0.000 0.781 93 P CB 0.137 31.386 31.700 -0.752 0.000 1.088 94 N N 0.782 119.372 118.700 -0.184 0.000 2.609 94 N HA 0.171 4.900 4.740 -0.018 0.000 0.234 94 N C -0.572 174.911 175.510 -0.046 0.000 1.001 94 N CA -0.279 52.715 53.050 -0.093 0.000 0.926 94 N CB 0.797 39.246 38.487 -0.065 0.000 1.130 94 N HN 0.075 nan 8.380 nan 0.000 0.510 95 c N 1.417 120.012 118.600 -0.007 0.000 2.265 95 c HA 0.678 5.237 4.570 -0.018 0.000 0.332 95 c C 1.175 175.200 174.090 -0.108 0.000 1.248 95 c CA -1.144 55.165 56.329 -0.033 0.000 1.727 95 c CB -0.636 41.969 42.510 0.158 0.000 2.348 95 c HN 0.627 nan 8.230 nan 0.000 0.519 96 A N 3.085 125.752 122.820 -0.254 0.000 2.302 96 A HA 0.784 5.093 4.320 -0.018 0.000 0.285 96 A C -1.170 176.109 177.584 -0.507 0.000 1.105 96 A CA -0.193 51.724 52.037 -0.200 0.000 0.816 96 A CB 0.398 19.324 19.000 -0.124 0.000 1.067 96 A HN 0.820 nan 8.150 nan 0.000 0.489 97 Y N 0.216 120.541 120.300 0.043 0.000 2.421 97 Y HA 0.392 4.929 4.550 -0.022 0.000 0.339 97 Y C 0.213 176.153 175.900 0.066 0.000 0.996 97 Y CA -0.524 57.612 58.100 0.061 0.000 1.046 97 Y CB 2.255 40.763 38.460 0.081 0.000 1.226 97 Y HN 0.635 nan 8.280 nan 0.000 0.445 98 K N 2.604 123.113 120.400 0.181 0.000 2.264 98 K HA 0.357 4.666 4.320 -0.018 0.000 0.277 98 K C -0.813 175.890 176.600 0.172 0.000 1.067 98 K CA -0.258 56.110 56.287 0.134 0.000 0.900 98 K CB 0.656 33.205 32.500 0.081 0.000 1.124 98 K HN 0.663 nan 8.250 nan 0.000 0.469 99 T N 2.819 117.469 114.554 0.160 0.000 2.780 99 T HA 0.176 4.516 4.350 -0.018 0.000 0.294 99 T C -0.352 174.405 174.700 0.095 0.000 0.949 99 T CA -0.209 61.986 62.100 0.158 0.000 1.074 99 T CB 0.905 69.866 68.868 0.154 0.000 0.910 99 T HN 0.432 nan 8.240 nan 0.000 0.501 100 T N 3.616 118.225 114.554 0.091 0.000 2.930 100 T HA 0.345 4.684 4.350 -0.018 0.000 0.313 100 T C -0.251 174.476 174.700 0.045 0.000 1.019 100 T CA -0.849 61.286 62.100 0.059 0.000 1.004 100 T CB 1.498 70.406 68.868 0.066 0.000 0.987 100 T HN 0.346 nan 8.240 nan 0.000 0.456 101 Q N 1.825 121.628 119.800 0.006 0.000 2.354 101 Q HA 0.752 5.081 4.340 -0.018 0.000 0.244 101 Q C -0.359 175.651 176.000 0.016 0.000 0.969 101 Q CA 0.169 55.963 55.803 -0.014 0.000 0.885 101 Q CB 0.859 29.555 28.738 -0.070 0.000 1.241 101 Q HN 1.012 nan 8.270 nan 0.000 0.461 102 A N 2.760 125.599 122.820 0.031 0.000 2.515 102 A HA 0.584 4.894 4.320 -0.018 0.000 0.292 102 A C -1.717 175.898 177.584 0.051 0.000 1.065 102 A CA -0.861 51.202 52.037 0.043 0.000 0.641 102 A CB 1.196 20.234 19.000 0.063 0.000 1.306 102 A HN 0.779 nan 8.150 nan 0.000 0.441 103 N N 0.956 119.683 118.700 0.046 0.000 2.609 103 N HA 0.373 5.102 4.740 -0.018 0.000 0.268 103 N C -1.554 173.976 175.510 0.033 0.000 1.106 103 N CA -0.352 52.718 53.050 0.033 0.000 0.823 103 N CB 1.642 40.136 38.487 0.011 0.000 1.263 103 N HN 0.549 nan 8.380 nan 0.000 0.533 104 K N 0.464 120.895 120.400 0.051 0.000 2.444 104 K HA 0.421 4.731 4.320 -0.018 0.000 0.252 104 K C -0.651 175.981 176.600 0.052 0.000 0.993 104 K CA -0.781 55.556 56.287 0.083 0.000 0.847 104 K CB 2.124 34.703 32.500 0.131 0.000 1.340 104 K HN 0.324 nan 8.250 nan 0.000 0.446 105 H N 1.536 120.631 119.070 0.043 0.000 2.732 105 H HA 0.172 4.717 4.556 -0.019 0.000 0.351 105 H C 0.132 175.459 175.328 -0.002 0.000 1.090 105 H CA 0.024 56.086 56.048 0.022 0.000 1.431 105 H CB 0.759 30.520 29.762 -0.001 0.000 1.447 105 H HN 0.486 nan 8.280 nan 0.000 0.582 106 I N 0.314 120.927 120.570 0.072 0.000 2.707 106 I HA 0.540 4.700 4.170 -0.018 0.000 0.309 106 I C -0.682 175.332 176.117 -0.171 0.000 1.001 106 I CA -0.954 60.294 61.300 -0.086 0.000 1.129 106 I CB 1.610 39.581 38.000 -0.049 0.000 1.308 106 I HN 0.376 nan 8.210 nan 0.000 0.466 107 I N 5.807 126.147 120.570 -0.382 0.000 2.468 107 I HA 0.423 4.582 4.170 -0.018 0.000 0.285 107 I C -0.519 175.372 176.117 -0.376 0.000 1.039 107 I CA -0.777 60.355 61.300 -0.279 0.000 1.074 107 I CB 1.909 39.773 38.000 -0.226 0.000 1.228 107 I HN 0.548 nan 8.210 nan 0.000 0.436 108 V N 2.361 122.156 119.914 -0.199 0.000 2.960 108 V HA 0.928 5.037 4.120 -0.018 0.000 0.315 108 V C -0.022 176.058 176.094 -0.024 0.000 1.087 108 V CA -0.848 61.378 62.300 -0.123 0.000 0.982 108 V CB 1.849 33.638 31.823 -0.057 0.000 1.039 108 V HN 0.723 nan 8.190 nan 0.000 0.437 109 A N 1.678 124.504 122.820 0.011 0.000 2.253 109 A HA 0.671 4.980 4.320 -0.018 0.000 0.316 109 A C 0.020 177.580 177.584 -0.040 0.000 1.327 109 A CA -0.336 51.715 52.037 0.023 0.000 0.917 109 A CB -0.226 18.818 19.000 0.074 0.000 1.162 109 A HN 1.056 nan 8.150 nan 0.000 0.535 110 c N 2.414 120.932 118.600 -0.136 0.000 2.405 110 c HA 0.794 5.353 4.570 -0.018 0.000 0.365 110 c C 0.360 174.052 174.090 -0.663 0.000 1.233 110 c CA -0.384 55.623 56.329 -0.537 0.000 2.230 110 c CB 0.082 41.998 42.510 -0.990 0.000 2.443 110 c HN 0.937 nan 8.230 nan 0.000 0.556 111 E N 1.119 121.026 120.200 -0.487 0.000 2.407 111 E HA 0.576 4.916 4.350 -0.018 0.000 0.279 111 E C -0.256 176.391 176.600 0.079 0.000 1.012 111 E CA -0.135 56.228 56.400 -0.062 0.000 0.800 111 E CB 1.411 31.126 29.700 0.025 0.000 1.276 111 E HN 1.468 nan 8.360 nan 0.000 0.452 112 G N 1.285 110.218 108.800 0.221 0.000 2.760 112 G HA2 -0.208 3.741 3.960 -0.018 0.000 0.246 112 G HA3 -0.208 3.741 3.960 -0.018 0.000 0.246 112 G C -1.001 174.018 174.900 0.199 0.000 1.359 112 G CA -0.165 45.030 45.100 0.157 0.000 0.861 112 G HN 0.862 nan 8.290 nan 0.000 0.541 113 N N 0.855 119.619 118.700 0.107 0.000 2.461 113 N HA 0.668 5.398 4.740 -0.018 0.000 0.284 113 N C -1.660 173.883 175.510 0.054 0.000 1.049 113 N CA -1.024 52.074 53.050 0.080 0.000 0.889 113 N CB 1.489 40.002 38.487 0.044 0.000 1.365 113 N HN 0.711 nan 8.380 nan 0.000 0.499 114 P HA 0.074 nan 4.420 nan 0.000 0.271 114 P C -0.965 176.414 177.300 0.132 0.000 1.216 114 P CA -0.116 63.028 63.100 0.073 0.000 0.776 114 P CB 0.409 32.137 31.700 0.046 0.000 0.881 115 Y N 2.518 122.803 120.300 -0.026 0.000 2.745 115 Y HA 0.188 4.728 4.550 -0.017 0.000 0.335 115 Y C 0.507 176.385 175.900 -0.037 0.000 1.212 115 Y CA -0.013 58.067 58.100 -0.034 0.000 1.535 115 Y CB -0.309 38.111 38.460 -0.066 0.000 1.220 115 Y HN 0.204 nan 8.280 nan 0.000 0.531 116 V N 4.332 124.180 119.914 -0.111 0.000 3.049 116 V HA 0.631 4.741 4.120 -0.018 0.000 0.309 116 V C -2.926 173.069 176.094 -0.165 0.000 1.148 116 V CA -3.226 59.008 62.300 -0.109 0.000 0.990 116 V CB 2.079 33.877 31.823 -0.040 0.000 1.039 116 V HN 0.465 nan 8.190 nan 0.000 0.430 117 P HA 0.249 nan 4.420 nan 0.000 0.267 117 P C 0.488 177.747 177.300 -0.069 0.000 1.209 117 P CA 0.345 63.399 63.100 -0.076 0.000 0.763 117 P CB 1.018 32.708 31.700 -0.016 0.000 0.816 118 V N 0.130 119.996 119.914 -0.081 0.000 3.451 118 V HA 0.368 4.478 4.120 -0.018 0.000 0.288 118 V C -0.027 175.923 176.094 -0.239 0.000 1.502 118 V CA 0.571 62.779 62.300 -0.154 0.000 1.026 118 V CB -0.292 31.417 31.823 -0.191 0.000 0.840 118 V HN 0.431 nan 8.190 nan 0.000 0.437 119 H N -0.342 118.733 119.070 0.008 0.000 2.954 119 H HA 0.534 5.090 4.556 -0.000 0.000 0.361 119 H C -1.508 173.865 175.328 0.075 0.000 1.122 119 H CA -0.769 55.301 56.048 0.037 0.000 1.217 119 H CB 2.236 32.003 29.762 0.009 0.000 1.776 119 H HN 0.268 nan 8.280 nan 0.000 0.533 120 F N 0.848 120.862 119.950 0.106 0.000 2.362 120 F HA 0.183 4.695 4.527 -0.025 0.000 0.311 120 F C 0.884 176.699 175.800 0.025 0.000 1.161 120 F CA 0.387 58.408 58.000 0.035 0.000 1.085 120 F CB 0.983 39.980 39.000 -0.005 0.000 1.311 120 F HN 0.693 nan 8.300 nan 0.000 0.524 121 D N -0.149 120.086 120.400 -0.274 0.000 2.153 121 D HA 0.426 5.056 4.640 -0.018 0.000 0.388 121 D C -1.202 175.029 176.300 -0.114 0.000 1.014 121 D CA 0.605 54.526 54.000 -0.133 0.000 0.906 121 D CB 0.760 41.462 40.800 -0.164 0.000 1.552 121 D HN 0.762 nan 8.370 nan 0.000 0.522 122 A N -0.408 122.242 122.820 -0.283 0.000 2.481 122 A HA 0.521 4.831 4.320 -0.018 0.000 0.295 122 A C -1.652 175.873 177.584 -0.099 0.000 0.986 122 A CA -0.190 51.806 52.037 -0.068 0.000 0.617 122 A CB 0.524 19.488 19.000 -0.061 0.000 1.364 122 A HN 0.359 nan 8.150 nan 0.000 0.452 123 S N 0.334 116.081 115.700 0.078 0.000 2.539 123 S HA 0.576 5.035 4.470 -0.018 0.000 0.235 123 S C 0.029 174.688 174.600 0.098 0.000 1.326 123 S CA -0.336 57.937 58.200 0.121 0.000 1.183 123 S CB 0.237 63.575 63.200 0.231 0.000 1.073 123 S HN 1.456 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.963 119.914 0.081 0.000 2.409 124 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 124 V CA 0.000 62.338 62.300 0.064 0.000 1.235 124 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556