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 2h2y_1_C DATA FIRST_RESID 22 DATA SEQUENCE NYRIQKELNN FLKNPPINCT IDVHPSNIRI WIVQYVGLEN TIYANEVYKI DATA SEQUENCE KIIFPDNYPL KPPIVYFLQK PPKHTHVYSN GDICLSVLGD DYNPSLSISG DATA SEQUENCE LILSIISMLS SAK 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.413 175.510 -0.161 0.000 1.280 22 N CA 0.000 52.985 53.050 -0.108 0.000 0.885 22 N CB 0.000 38.340 38.487 -0.245 0.000 1.341 23 Y N 1.732 122.058 120.300 0.044 0.000 2.578 23 Y HA 0.153 4.708 4.550 0.008 0.000 0.297 23 Y C 2.317 178.258 175.900 0.068 0.000 1.176 23 Y CA 0.735 58.861 58.100 0.043 0.000 1.315 23 Y CB 0.219 38.701 38.460 0.036 0.000 1.031 23 Y HN 0.119 nan 8.280 nan 0.000 0.524 24 R N 0.885 121.503 120.500 0.197 0.000 2.112 24 R HA 0.013 4.357 4.340 0.008 0.000 0.216 24 R C 1.675 178.111 176.300 0.227 0.000 1.080 24 R CA 1.264 57.497 56.100 0.220 0.000 0.996 24 R CB -0.739 29.706 30.300 0.242 0.000 0.902 24 R HN 0.350 nan 8.270 nan 0.000 0.449 25 I N 0.759 121.395 120.570 0.110 0.000 2.208 25 I HA -0.316 3.858 4.170 0.008 0.000 0.245 25 I C 2.349 178.517 176.117 0.086 0.000 1.097 25 I CA 1.533 62.771 61.300 -0.103 0.000 1.363 25 I CB -0.426 37.245 38.000 -0.549 0.000 1.051 25 I HN 0.321 nan 8.210 nan 0.000 0.413 26 Q N 0.860 120.701 119.800 0.069 0.000 2.061 26 Q HA -0.248 4.096 4.340 0.008 0.000 0.204 26 Q C 2.307 178.393 176.000 0.145 0.000 0.984 26 Q CA 1.639 57.503 55.803 0.101 0.000 0.846 26 Q CB -0.121 28.685 28.738 0.114 0.000 0.902 26 Q HN 0.449 nan 8.270 nan 0.000 0.421 27 K N 0.273 120.774 120.400 0.167 0.000 2.063 27 K HA -0.174 4.150 4.320 0.008 0.000 0.208 27 K C 1.930 178.654 176.600 0.207 0.000 1.048 27 K CA 1.039 57.425 56.287 0.165 0.000 0.928 27 K CB 0.046 32.641 32.500 0.159 0.000 0.713 27 K HN 0.185 nan 8.250 nan 0.000 0.442 28 E N 0.740 121.109 120.200 0.281 0.000 2.106 28 E HA -0.163 4.191 4.350 0.008 0.000 0.192 28 E C 1.986 178.860 176.600 0.458 0.000 0.984 28 E CA 0.640 57.284 56.400 0.406 0.000 0.806 28 E CB -0.139 29.857 29.700 0.494 0.000 0.750 28 E HN 0.144 nan 8.360 nan 0.000 0.458 29 L N 1.833 123.251 121.223 0.326 0.000 2.093 29 L HA -0.093 4.251 4.340 0.008 0.000 0.208 29 L C 1.621 178.521 176.870 0.049 0.000 1.085 29 L CA 1.486 56.312 54.840 -0.024 0.000 0.755 29 L CB -0.578 41.379 42.059 -0.170 0.000 0.904 29 L HN -0.031 nan 8.230 nan 0.000 0.435 30 N N 0.159 118.915 118.700 0.093 0.000 2.039 30 N HA -0.245 4.499 4.740 0.008 0.000 0.193 30 N C 1.735 177.309 175.510 0.108 0.000 1.044 30 N CA 1.658 54.755 53.050 0.079 0.000 0.847 30 N CB -0.821 37.712 38.487 0.076 0.000 1.030 30 N HN 0.494 nan 8.380 nan 0.000 0.422 31 N N 0.321 119.109 118.700 0.147 0.000 2.137 31 N HA -0.200 4.545 4.740 0.008 0.000 0.190 31 N C 1.772 177.374 175.510 0.153 0.000 1.017 31 N CA 0.885 54.020 53.050 0.142 0.000 0.859 31 N CB -0.246 38.343 38.487 0.170 0.000 1.002 31 N HN 0.110 nan 8.380 nan 0.000 0.428 32 F N 1.779 121.769 119.950 0.067 0.000 2.069 32 F HA -0.091 4.441 4.527 0.009 0.000 0.298 32 F C 2.341 178.137 175.800 -0.006 0.000 1.113 32 F CA 1.207 59.233 58.000 0.043 0.000 1.214 32 F CB -0.456 38.542 39.000 -0.002 0.000 0.978 32 F HN -0.002 nan 8.300 nan 0.000 0.474 33 L N -0.036 121.266 121.223 0.131 0.000 2.127 33 L HA -0.252 4.093 4.340 0.008 0.000 0.211 33 L C 2.405 179.264 176.870 -0.019 0.000 1.089 33 L CA 1.682 56.542 54.840 0.033 0.000 0.757 33 L CB -0.661 41.413 42.059 0.025 0.000 0.899 33 L HN 0.157 nan 8.230 nan 0.000 0.434 34 K N -0.272 120.124 120.400 -0.008 0.000 2.314 34 K HA 0.011 4.335 4.320 0.008 0.000 0.198 34 K C 0.162 176.736 176.600 -0.043 0.000 1.045 34 K CA 0.580 56.858 56.287 -0.015 0.000 0.988 34 K CB 0.459 32.964 32.500 0.009 0.000 0.783 34 K HN 0.257 nan 8.250 nan 0.000 0.484 35 N N 1.781 120.433 118.700 -0.080 0.000 2.726 35 N HA 0.231 4.976 4.740 0.008 0.000 0.253 35 N C -2.901 172.460 175.510 -0.248 0.000 1.530 35 N CA -1.039 51.945 53.050 -0.110 0.000 0.772 35 N CB 1.830 40.284 38.487 -0.054 0.000 1.220 35 N HN 0.012 nan 8.380 nan 0.000 0.508 36 P HA 0.156 nan 4.420 nan 0.000 0.269 36 P C -2.433 174.658 177.300 -0.349 0.000 1.215 36 P CA -0.729 62.034 63.100 -0.561 0.000 0.780 36 P CB 0.124 31.608 31.700 -0.359 0.000 0.898 37 P HA 0.140 nan 4.420 nan 0.000 0.282 37 P C 0.111 177.401 177.300 -0.017 0.000 1.274 37 P CA -0.357 62.677 63.100 -0.109 0.000 0.770 37 P CB 0.321 32.009 31.700 -0.020 0.000 0.867 38 I N 3.926 124.505 120.570 0.015 0.000 3.415 38 I HA -0.330 3.844 4.170 0.008 0.000 0.361 38 I C 0.285 176.493 176.117 0.151 0.000 1.155 38 I CA 1.106 62.447 61.300 0.068 0.000 1.595 38 I CB -0.887 37.164 38.000 0.085 0.000 1.239 38 I HN 0.492 nan 8.210 nan 0.000 0.463 39 N N 3.075 121.840 118.700 0.109 0.000 2.714 39 N HA -0.207 4.537 4.740 0.008 0.000 0.252 39 N C -1.034 174.584 175.510 0.180 0.000 1.014 39 N CA 1.196 54.313 53.050 0.113 0.000 0.735 39 N CB -1.262 37.277 38.487 0.087 0.000 0.924 39 N HN 0.595 nan 8.380 nan 0.000 0.540 40 C N -0.866 118.521 119.300 0.145 0.000 2.802 40 C HA 0.866 5.330 4.460 0.008 0.000 0.307 40 C C 0.368 175.447 174.990 0.149 0.000 1.222 40 C CA -0.588 58.547 59.018 0.196 0.000 1.580 40 C CB 1.902 29.787 27.740 0.241 0.000 2.119 40 C HN 0.556 nan 8.230 nan 0.000 0.479 41 T N -0.083 114.589 114.554 0.196 0.000 2.909 41 T HA 0.732 5.087 4.350 0.008 0.000 0.299 41 T C -0.968 173.864 174.700 0.219 0.000 1.073 41 T CA -0.466 61.734 62.100 0.167 0.000 0.999 41 T CB 1.464 70.389 68.868 0.095 0.000 1.098 41 T HN 0.734 nan 8.240 nan 0.000 0.477 42 I N 0.984 121.671 120.570 0.196 0.000 2.562 42 I HA 0.668 4.843 4.170 0.008 0.000 0.301 42 I C -1.488 174.616 176.117 -0.022 0.000 1.003 42 I CA -0.692 60.655 61.300 0.079 0.000 1.127 42 I CB 1.894 39.872 38.000 -0.036 0.000 1.304 42 I HN 0.842 nan 8.210 nan 0.000 0.446 43 D N 5.516 125.889 120.400 -0.045 0.000 2.402 43 D HA 0.297 4.941 4.640 0.008 0.000 0.252 43 D C -1.201 175.071 176.300 -0.046 0.000 1.294 43 D CA -0.153 53.822 54.000 -0.042 0.000 0.948 43 D CB 1.583 42.385 40.800 0.003 0.000 1.202 43 D HN 0.150 nan 8.370 nan 0.000 0.561 44 V N 4.366 124.208 119.914 -0.121 0.000 2.405 44 V HA 0.131 4.255 4.120 0.008 0.000 0.264 44 V C 0.660 176.782 176.094 0.047 0.000 1.048 44 V CA -0.513 61.743 62.300 -0.073 0.000 0.966 44 V CB 0.240 31.932 31.823 -0.218 0.000 1.015 44 V HN 0.652 nan 8.190 nan 0.000 0.477 45 H N 8.975 128.070 119.070 0.043 0.000 3.181 45 H HA -0.074 4.483 4.556 0.001 0.000 0.316 45 H C -1.258 174.076 175.328 0.011 0.000 0.995 45 H CA 0.051 56.119 56.048 0.033 0.000 1.332 45 H CB 0.759 30.552 29.762 0.052 0.000 1.245 45 H HN 0.469 nan 8.280 nan 0.000 0.592 46 P HA -0.243 nan 4.420 nan 0.000 0.200 46 P C 1.258 178.618 177.300 0.099 0.000 1.007 46 P CA 2.086 65.137 63.100 -0.082 0.000 0.916 46 P CB -0.366 31.227 31.700 -0.180 0.000 0.696 47 S N -1.012 114.781 115.700 0.154 0.000 2.420 47 S HA -0.148 4.327 4.470 0.008 0.000 0.237 47 S C 1.103 175.789 174.600 0.143 0.000 1.023 47 S CA 0.876 59.164 58.200 0.146 0.000 0.991 47 S CB -1.065 62.217 63.200 0.136 0.000 0.792 47 S HN 0.324 nan 8.310 nan 0.000 0.488 48 N N 0.120 118.967 118.700 0.245 0.000 2.372 48 N HA 0.295 5.040 4.740 0.008 0.000 0.285 48 N C -0.022 175.542 175.510 0.089 0.000 1.008 48 N CA -0.461 52.626 53.050 0.062 0.000 0.880 48 N CB 1.775 40.179 38.487 -0.139 0.000 1.239 48 N HN 0.292 nan 8.380 nan 0.000 0.484 49 I N 3.360 123.951 120.570 0.036 0.000 3.728 49 I HA 0.117 4.291 4.170 0.008 0.000 0.307 49 I C 1.154 177.293 176.117 0.036 0.000 1.276 49 I CA 0.026 61.367 61.300 0.067 0.000 1.285 49 I CB 0.181 38.183 38.000 0.003 0.000 1.038 49 I HN 0.456 nan 8.210 nan 0.000 0.445 50 R N 0.808 121.274 120.500 -0.056 0.000 2.328 50 R HA 0.273 4.618 4.340 0.008 0.000 0.206 50 R C -0.355 175.963 176.300 0.031 0.000 0.990 50 R CA 0.422 56.456 56.100 -0.109 0.000 1.085 50 R CB 0.014 30.275 30.300 -0.066 0.000 0.998 50 R HN 0.309 nan 8.270 nan 0.000 0.484 51 I N 0.561 121.189 120.570 0.097 0.000 2.512 51 I HA 0.272 4.446 4.170 0.008 0.000 0.287 51 I C -1.129 175.223 176.117 0.392 0.000 1.069 51 I CA -0.829 60.547 61.300 0.126 0.000 1.056 51 I CB 1.684 39.699 38.000 0.025 0.000 1.229 51 I HN -0.097 nan 8.210 nan 0.000 0.429 52 W N 6.639 127.944 121.300 0.007 0.000 2.781 52 W HA 0.639 5.300 4.660 0.003 0.000 0.345 52 W C -0.916 175.556 176.519 -0.078 0.000 1.085 52 W CA -1.238 56.079 57.345 -0.048 0.000 1.198 52 W CB 1.178 30.573 29.460 -0.109 0.000 1.423 52 W HN 0.054 nan 8.180 nan 0.000 0.532 53 I N 2.088 122.758 120.570 0.166 0.000 2.439 53 I HA 0.307 4.481 4.170 0.008 0.000 0.283 53 I C -0.398 175.773 176.117 0.089 0.000 1.023 53 I CA -0.738 60.612 61.300 0.084 0.000 1.100 53 I CB 1.441 39.484 38.000 0.071 0.000 1.238 53 I HN -0.067 nan 8.210 nan 0.000 0.445 54 V N 5.978 125.952 119.914 0.100 0.000 2.427 54 V HA 0.438 4.563 4.120 0.008 0.000 0.286 54 V C 0.016 176.229 176.094 0.198 0.000 1.034 54 V CA -0.637 61.760 62.300 0.161 0.000 0.893 54 V CB 1.600 33.547 31.823 0.206 0.000 0.982 54 V HN 0.707 nan 8.190 nan 0.000 0.452 55 Q N 2.944 122.868 119.800 0.206 0.000 2.256 55 Q HA 0.464 4.808 4.340 0.008 0.000 0.257 55 Q C -1.816 174.354 176.000 0.283 0.000 0.936 55 Q CA -0.648 55.280 55.803 0.210 0.000 0.903 55 Q CB 1.668 30.483 28.738 0.128 0.000 1.263 55 Q HN 0.743 nan 8.270 nan 0.000 0.440 56 Y N 3.060 123.465 120.300 0.175 0.000 2.350 56 Y HA 0.468 5.022 4.550 0.007 0.000 0.338 56 Y C -1.661 174.323 175.900 0.140 0.000 0.961 56 Y CA -0.894 57.309 58.100 0.172 0.000 1.100 56 Y CB 1.379 39.974 38.460 0.226 0.000 1.179 56 Y HN 0.373 nan 8.280 nan 0.000 0.454 57 V N 6.881 126.492 119.914 -0.505 0.000 2.318 57 V HA 0.378 4.502 4.120 0.008 0.000 0.271 57 V C 0.778 176.373 176.094 -0.831 0.000 1.030 57 V CA -0.461 61.537 62.300 -0.504 0.000 0.844 57 V CB 0.597 32.289 31.823 -0.218 0.000 1.015 57 V HN 1.080 nan 8.190 nan 0.000 0.460 58 G N 5.644 113.995 108.800 -0.747 0.000 2.115 58 G HA2 0.025 3.990 3.960 0.008 0.000 0.244 58 G HA3 0.025 3.990 3.960 0.008 0.000 0.244 58 G C 0.008 174.823 174.900 -0.141 0.000 1.105 58 G CA -0.097 44.781 45.100 -0.369 0.000 0.893 58 G HN 0.666 nan 8.290 nan 0.000 0.443 59 L N 1.613 122.867 121.223 0.052 0.000 2.456 59 L HA 0.116 4.461 4.340 0.008 0.000 0.272 59 L C 1.383 178.287 176.870 0.058 0.000 1.189 59 L CA -0.021 54.868 54.840 0.082 0.000 0.846 59 L CB 0.663 42.818 42.059 0.161 0.000 1.111 59 L HN 0.800 nan 8.230 nan 0.000 0.475 60 E N 2.379 122.596 120.200 0.029 0.000 1.972 60 E HA 0.087 4.441 4.350 0.008 0.000 0.292 60 E C -0.216 176.399 176.600 0.024 0.000 1.193 60 E CA -0.145 56.266 56.400 0.018 0.000 1.228 60 E CB -0.310 29.392 29.700 0.003 0.000 1.167 60 E HN 0.773 nan 8.360 nan 0.000 0.479 61 N N -0.055 118.665 118.700 0.033 0.000 2.427 61 N HA -0.081 4.664 4.740 0.008 0.000 0.204 61 N C -0.813 174.718 175.510 0.035 0.000 1.385 61 N CA 0.217 53.284 53.050 0.028 0.000 1.563 61 N CB 0.130 38.637 38.487 0.033 0.000 1.122 61 N HN 0.315 nan 8.380 nan 0.000 0.662 62 T N -2.047 112.534 114.554 0.044 0.000 2.887 62 T HA 0.477 4.832 4.350 0.008 0.000 0.292 62 T C 1.039 175.717 174.700 -0.036 0.000 1.087 62 T CA -0.760 61.366 62.100 0.043 0.000 1.009 62 T CB 0.949 69.908 68.868 0.152 0.000 1.203 62 T HN 0.354 nan 8.240 nan 0.000 0.518 63 I N -1.683 118.779 120.570 -0.181 0.000 3.550 63 I HA 0.219 4.393 4.170 0.008 0.000 0.295 63 I C 0.042 175.839 176.117 -0.532 0.000 1.291 63 I CA 0.370 61.443 61.300 -0.378 0.000 1.298 63 I CB -0.637 37.050 38.000 -0.521 0.000 1.026 63 I HN 0.528 nan 8.210 nan 0.000 0.491 64 Y N 1.582 121.923 120.300 0.068 0.000 2.641 64 Y HA 0.584 5.139 4.550 0.008 0.000 0.248 64 Y C 1.515 177.453 175.900 0.064 0.000 1.170 64 Y CA -0.737 57.438 58.100 0.124 0.000 1.201 64 Y CB -0.219 38.377 38.460 0.225 0.000 1.232 64 Y HN 0.155 nan 8.280 nan 0.000 0.537 65 A N 1.081 123.958 122.820 0.096 0.000 2.608 65 A HA -0.084 4.241 4.320 0.008 0.000 0.239 65 A C 0.979 178.562 177.584 -0.003 0.000 1.018 65 A CA 1.019 53.076 52.037 0.034 0.000 0.766 65 A CB -0.582 18.422 19.000 0.006 0.000 0.928 65 A HN 0.837 nan 8.150 nan 0.000 0.512 66 N N -0.529 118.144 118.700 -0.044 0.000 2.853 66 N HA -0.222 4.522 4.740 0.008 0.000 0.239 66 N C -0.145 175.298 175.510 -0.111 0.000 0.967 66 N CA 2.006 55.010 53.050 -0.076 0.000 0.973 66 N CB -1.264 37.191 38.487 -0.054 0.000 1.104 66 N HN 0.915 nan 8.380 nan 0.000 0.602 67 E N 0.332 120.469 120.200 -0.104 0.000 2.383 67 E HA 0.337 4.692 4.350 0.008 0.000 0.264 67 E C -0.457 175.912 176.600 -0.385 0.000 1.050 67 E CA -0.287 55.980 56.400 -0.221 0.000 0.896 67 E CB 1.603 31.224 29.700 -0.131 0.000 0.982 67 E HN 0.062 nan 8.360 nan 0.000 0.424 68 V N 4.400 124.010 119.914 -0.508 0.000 2.398 68 V HA 0.384 4.509 4.120 0.008 0.000 0.286 68 V C -1.607 174.135 176.094 -0.587 0.000 1.026 68 V CA -0.317 61.739 62.300 -0.407 0.000 0.868 68 V CB 0.299 31.995 31.823 -0.212 0.000 0.982 68 V HN 0.522 nan 8.190 nan 0.000 0.443 69 Y N 4.433 124.753 120.300 0.033 0.000 2.545 69 Y HA 0.661 5.215 4.550 0.007 0.000 0.348 69 Y C 0.068 176.084 175.900 0.192 0.000 1.002 69 Y CA -1.061 57.091 58.100 0.087 0.000 1.039 69 Y CB 2.259 40.736 38.460 0.030 0.000 1.271 69 Y HN 0.455 nan 8.280 nan 0.000 0.467 70 K N 2.701 123.341 120.400 0.400 0.000 2.371 70 K HA 0.684 5.009 4.320 0.008 0.000 0.251 70 K C -1.506 175.293 176.600 0.331 0.000 0.934 70 K CA -0.642 55.826 56.287 0.301 0.000 0.798 70 K CB 2.511 35.120 32.500 0.182 0.000 1.204 70 K HN 0.513 nan 8.250 nan 0.000 0.427 71 I N 2.625 123.302 120.570 0.178 0.000 2.382 71 I HA 0.232 4.407 4.170 0.008 0.000 0.286 71 I C -0.325 175.689 176.117 -0.171 0.000 1.002 71 I CA -1.010 60.262 61.300 -0.047 0.000 1.135 71 I CB 1.542 39.456 38.000 -0.144 0.000 1.288 71 I HN 0.371 nan 8.210 nan 0.000 0.448 72 K N 6.988 127.147 120.400 -0.402 0.000 2.298 72 K HA 0.552 4.876 4.320 0.008 0.000 0.280 72 K C -1.038 175.260 176.600 -0.504 0.000 1.032 72 K CA 0.175 56.162 56.287 -0.500 0.000 0.958 72 K CB 0.651 32.583 32.500 -0.947 0.000 0.978 72 K HN 0.550 nan 8.250 nan 0.000 0.472 73 I N 6.293 126.669 120.570 -0.324 0.000 2.497 73 I HA 0.304 4.479 4.170 0.008 0.000 0.284 73 I C -0.869 175.021 176.117 -0.378 0.000 1.060 73 I CA -0.573 60.490 61.300 -0.396 0.000 1.071 73 I CB 1.285 39.044 38.000 -0.402 0.000 1.216 73 I HN 0.503 nan 8.210 nan 0.000 0.442 74 I N 5.529 125.862 120.570 -0.395 0.000 2.404 74 I HA 0.365 4.540 4.170 0.008 0.000 0.293 74 I C -0.799 175.048 176.117 -0.450 0.000 0.992 74 I CA -0.548 60.589 61.300 -0.271 0.000 1.149 74 I CB 1.579 39.502 38.000 -0.128 0.000 1.315 74 I HN 0.342 nan 8.210 nan 0.000 0.446 75 F N 7.030 126.741 119.950 -0.398 0.000 2.335 75 F HA 0.303 4.836 4.527 0.011 0.000 0.365 75 F C -1.676 173.994 175.800 -0.216 0.000 1.122 75 F CA -1.984 55.755 58.000 -0.435 0.000 1.151 75 F CB 0.477 39.136 39.000 -0.568 0.000 1.282 75 F HN 0.233 nan 8.300 nan 0.000 0.513 76 P HA -0.000 nan 4.420 nan 0.000 0.269 76 P C 0.001 177.339 177.300 0.063 0.000 1.215 76 P CA -0.020 63.078 63.100 -0.003 0.000 0.780 76 P CB 1.166 32.849 31.700 -0.028 0.000 0.898 77 D N 0.538 120.960 120.400 0.037 0.000 2.170 77 D HA -0.183 4.462 4.640 0.008 0.000 0.193 77 D C 0.762 177.104 176.300 0.071 0.000 1.004 77 D CA 1.558 55.584 54.000 0.044 0.000 0.860 77 D CB -0.318 40.495 40.800 0.020 0.000 0.931 77 D HN 0.413 nan 8.370 nan 0.000 0.448 78 N N -0.125 118.616 118.700 0.069 0.000 2.558 78 N HA 0.024 4.769 4.740 0.008 0.000 0.281 78 N C -0.829 174.740 175.510 0.098 0.000 1.219 78 N CA -0.184 52.907 53.050 0.069 0.000 0.942 78 N CB 0.065 38.573 38.487 0.036 0.000 1.241 78 N HN 0.277 nan 8.380 nan 0.000 0.511 79 Y N 2.401 122.721 120.300 0.034 0.000 2.301 79 Y HA 0.304 4.859 4.550 0.008 0.000 0.325 79 Y C -1.264 174.689 175.900 0.088 0.000 1.203 79 Y CA -1.611 56.525 58.100 0.060 0.000 1.255 79 Y CB 1.122 39.645 38.460 0.106 0.000 1.232 79 Y HN 0.066 nan 8.280 nan 0.000 0.501 80 P HA 0.002 nan 4.420 nan 0.000 0.251 80 P C 1.231 178.371 177.300 -0.266 0.000 1.223 80 P CA 0.701 63.140 63.100 -1.101 0.000 0.796 80 P CB 0.414 31.557 31.700 -0.928 0.000 1.068 81 L N -0.414 120.743 121.223 -0.111 0.000 2.043 81 L HA -0.105 4.240 4.340 0.008 0.000 0.212 81 L C 1.558 178.486 176.870 0.096 0.000 1.075 81 L CA 1.383 56.224 54.840 0.002 0.000 0.752 81 L CB -0.551 41.506 42.059 -0.004 0.000 0.891 81 L HN 0.021 nan 8.230 nan 0.000 0.432 82 K N 0.838 121.272 120.400 0.056 0.000 2.213 82 K HA 0.268 4.593 4.320 0.008 0.000 0.270 82 K C -2.222 174.333 176.600 -0.075 0.000 1.002 82 K CA -2.303 54.001 56.287 0.028 0.000 0.868 82 K CB 1.476 33.981 32.500 0.008 0.000 1.093 82 K HN -0.224 nan 8.250 nan 0.000 0.454 83 P HA -0.036 nan 4.420 nan 0.000 0.269 83 P C -2.663 174.381 177.300 -0.428 0.000 1.205 83 P CA -0.748 61.772 63.100 -0.967 0.000 0.780 83 P CB -0.026 31.021 31.700 -1.089 0.000 0.858 84 P HA 0.335 nan 4.420 nan 0.000 0.282 84 P C -0.188 176.845 177.300 -0.445 0.000 1.259 84 P CA -0.458 62.310 63.100 -0.553 0.000 0.826 84 P CB 0.893 32.014 31.700 -0.964 0.000 1.064 85 I N 1.554 121.892 120.570 -0.386 0.000 2.337 85 I HA 0.184 4.358 4.170 0.008 0.000 0.291 85 I C -0.012 175.961 176.117 -0.239 0.000 1.046 85 I CA -0.503 60.667 61.300 -0.217 0.000 1.324 85 I CB 0.807 38.753 38.000 -0.090 0.000 1.409 85 I HN -0.018 nan 8.210 nan 0.000 0.494 86 V N 8.251 128.057 119.914 -0.180 0.000 2.443 86 V HA 0.470 4.595 4.120 0.008 0.000 0.293 86 V C -0.867 175.148 176.094 -0.133 0.000 1.021 86 V CA -0.663 61.491 62.300 -0.243 0.000 0.848 86 V CB 1.104 32.763 31.823 -0.274 0.000 0.998 86 V HN 0.653 nan 8.190 nan 0.000 0.424 87 Y N 2.506 122.657 120.300 -0.248 0.000 2.581 87 Y HA 0.793 5.347 4.550 0.007 0.000 0.337 87 Y C -1.352 174.432 175.900 -0.194 0.000 1.108 87 Y CA -1.948 56.016 58.100 -0.227 0.000 1.033 87 Y CB 0.941 39.352 38.460 -0.083 0.000 1.318 87 Y HN 0.359 nan 8.280 nan 0.000 0.459 88 F N 3.059 123.116 119.950 0.177 0.000 2.471 88 F HA 0.372 4.904 4.527 0.008 0.000 0.353 88 F C 0.600 176.540 175.800 0.234 0.000 1.113 88 F CA -0.212 57.859 58.000 0.119 0.000 1.262 88 F CB 0.458 39.508 39.000 0.083 0.000 1.146 88 F HN 0.477 nan 8.300 nan 0.000 0.578 89 L N 1.524 122.956 121.223 0.350 0.000 2.475 89 L HA 0.134 4.478 4.340 0.008 0.000 0.250 89 L C 0.391 177.430 176.870 0.281 0.000 1.224 89 L CA -0.894 54.122 54.840 0.293 0.000 0.821 89 L CB 0.224 42.395 42.059 0.186 0.000 1.141 89 L HN 0.441 nan 8.230 nan 0.000 0.494 90 Q N 1.457 121.388 119.800 0.218 0.000 2.247 90 Q HA 0.002 4.347 4.340 0.008 0.000 0.288 90 Q C -0.850 175.242 176.000 0.154 0.000 1.079 90 Q CA 0.926 56.830 55.803 0.168 0.000 0.932 90 Q CB 0.076 28.889 28.738 0.124 0.000 1.133 90 Q HN 0.430 nan 8.270 nan 0.000 0.377 91 K N 2.120 122.611 120.400 0.152 0.000 2.996 91 K HA -0.057 4.267 4.320 0.008 0.000 0.223 91 K C -2.502 174.223 176.600 0.208 0.000 1.263 91 K CA 0.298 56.674 56.287 0.148 0.000 0.687 91 K CB -1.030 31.543 32.500 0.121 0.000 2.017 91 K HN 0.554 nan 8.250 nan 0.000 0.561 92 P HA 0.087 nan 4.420 nan 0.000 0.270 92 P C -2.443 174.795 177.300 -0.103 0.000 1.223 92 P CA -0.699 62.408 63.100 0.013 0.000 0.785 92 P CB 0.062 31.829 31.700 0.111 0.000 0.923 93 P HA 0.166 nan 4.420 nan 0.000 0.279 93 P C -0.394 176.821 177.300 -0.142 0.000 1.239 93 P CA -0.319 62.465 63.100 -0.527 0.000 0.789 93 P CB 0.584 31.427 31.700 -1.427 0.000 0.933 94 K N 2.982 123.433 120.400 0.084 0.000 2.167 94 K HA 0.121 4.445 4.320 0.008 0.000 0.275 94 K C 0.229 176.946 176.600 0.196 0.000 1.103 94 K CA 0.305 56.656 56.287 0.107 0.000 0.963 94 K CB -0.754 31.810 32.500 0.107 0.000 1.243 94 K HN 0.652 nan 8.250 nan 0.000 0.407 95 H N 0.284 119.336 119.070 -0.031 0.000 2.768 95 H HA 0.140 4.700 4.556 0.007 0.000 0.371 95 H C 0.372 175.611 175.328 -0.148 0.000 1.151 95 H CA -0.460 55.571 56.048 -0.028 0.000 1.165 95 H CB 1.754 31.494 29.762 -0.037 0.000 1.722 95 H HN 0.314 nan 8.280 nan 0.000 0.543 96 T N 1.656 115.823 114.554 -0.645 0.000 2.760 96 T HA -0.171 4.184 4.350 0.008 0.000 0.269 96 T C 0.919 175.085 174.700 -0.890 0.000 1.047 96 T CA 1.376 63.030 62.100 -0.743 0.000 1.139 96 T CB -0.207 68.174 68.868 -0.811 0.000 0.855 96 T HN 0.583 nan 8.240 nan 0.000 0.471 97 H N -0.516 118.074 119.070 -0.800 0.000 2.542 97 H HA 0.448 5.009 4.556 0.008 0.000 0.283 97 H C -0.258 174.861 175.328 -0.349 0.000 1.059 97 H CA -0.209 55.560 56.048 -0.464 0.000 1.162 97 H CB 0.228 29.847 29.762 -0.240 0.000 1.539 97 H HN 0.175 nan 8.280 nan 0.000 0.543 98 V N 1.930 121.678 119.914 -0.277 0.000 2.409 98 V HA 0.212 4.336 4.120 0.008 0.000 0.291 98 V C -0.492 175.444 176.094 -0.263 0.000 1.020 98 V CA -0.860 61.389 62.300 -0.086 0.000 0.848 98 V CB 1.101 32.993 31.823 0.114 0.000 0.990 98 V HN 0.092 nan 8.190 nan 0.000 0.430 99 Y N 1.836 122.197 120.300 0.102 0.000 2.392 99 Y HA 0.253 4.807 4.550 0.007 0.000 0.323 99 Y C 1.978 177.920 175.900 0.071 0.000 1.291 99 Y CA 0.123 58.262 58.100 0.064 0.000 1.345 99 Y CB 1.158 39.642 38.460 0.040 0.000 1.320 99 Y HN 0.705 nan 8.280 nan 0.000 0.518 100 S N 0.140 115.973 115.700 0.221 0.000 2.387 100 S HA -0.270 4.204 4.470 0.008 0.000 0.230 100 S C 1.323 176.002 174.600 0.131 0.000 1.035 100 S CA 1.723 60.007 58.200 0.140 0.000 1.014 100 S CB -0.617 62.648 63.200 0.107 0.000 0.836 100 S HN 0.859 nan 8.310 nan 0.000 0.466 101 N N 1.733 120.507 118.700 0.124 0.000 2.457 101 N HA 0.108 4.852 4.740 0.008 0.000 0.180 101 N C 1.413 176.988 175.510 0.109 0.000 1.050 101 N CA 1.023 54.108 53.050 0.059 0.000 0.906 101 N CB -0.776 37.692 38.487 -0.031 0.000 0.968 101 N HN 0.764 nan 8.380 nan 0.000 0.445 102 G N 0.079 109.008 108.800 0.215 0.000 2.179 102 G HA2 -0.222 3.742 3.960 0.008 0.000 0.220 102 G HA3 -0.222 3.742 3.960 0.008 0.000 0.220 102 G C -0.866 174.234 174.900 0.333 0.000 0.990 102 G CA -0.002 45.305 45.100 0.346 0.000 0.646 102 G HN 0.435 nan 8.290 nan 0.000 0.517 103 D N 0.418 120.961 120.400 0.239 0.000 2.389 103 D HA 0.522 5.166 4.640 0.008 0.000 0.247 103 D C 0.917 177.384 176.300 0.279 0.000 1.128 103 D CA 0.326 54.447 54.000 0.200 0.000 0.884 103 D CB 0.879 41.731 40.800 0.088 0.000 1.194 103 D HN 0.383 nan 8.370 nan 0.000 0.441 104 I N 1.366 122.028 120.570 0.152 0.000 2.392 104 I HA 0.204 4.378 4.170 0.008 0.000 0.295 104 I C -0.081 176.108 176.117 0.120 0.000 0.985 104 I CA -0.864 60.513 61.300 0.127 0.000 1.221 104 I CB 1.622 39.611 38.000 -0.018 0.000 1.366 104 I HN 0.333 nan 8.210 nan 0.000 0.467 105 C N 8.281 127.666 119.300 0.142 0.000 2.125 105 C HA 0.660 5.125 4.460 0.008 0.000 0.355 105 C C -0.602 174.339 174.990 -0.082 0.000 1.047 105 C CA -0.369 58.687 59.018 0.064 0.000 1.501 105 C CB -1.228 26.593 27.740 0.136 0.000 1.783 105 C HN 0.651 nan 8.230 nan 0.000 0.455 106 L N 4.828 126.020 121.223 -0.052 0.000 2.409 106 L HA 0.438 4.783 4.340 0.008 0.000 0.272 106 L C 1.176 178.021 176.870 -0.041 0.000 0.980 106 L CA 0.423 55.224 54.840 -0.065 0.000 0.826 106 L CB 2.005 44.044 42.059 -0.032 0.000 1.268 106 L HN 0.646 nan 8.230 nan 0.000 0.407 107 S N 2.222 117.896 115.700 -0.043 0.000 2.368 107 S HA -0.206 4.269 4.470 0.008 0.000 0.226 107 S C 1.842 176.455 174.600 0.023 0.000 1.044 107 S CA 2.019 60.211 58.200 -0.014 0.000 1.062 107 S CB -0.483 62.709 63.200 -0.015 0.000 0.931 107 S HN 0.724 nan 8.310 nan 0.000 0.440 108 V N 0.725 120.658 119.914 0.032 0.000 2.453 108 V HA -0.143 3.982 4.120 0.008 0.000 0.252 108 V C 1.892 178.073 176.094 0.144 0.000 1.068 108 V CA 1.628 63.977 62.300 0.082 0.000 1.070 108 V CB -1.145 30.718 31.823 0.066 0.000 0.664 108 V HN 0.445 nan 8.190 nan 0.000 0.461 109 L N 0.191 121.442 121.223 0.048 0.000 2.291 109 L HA 0.272 4.617 4.340 0.008 0.000 0.214 109 L C 1.928 178.771 176.870 -0.045 0.000 1.120 109 L CA 1.095 55.918 54.840 -0.028 0.000 0.799 109 L CB -0.648 41.366 42.059 -0.076 0.000 0.925 109 L HN 0.580 nan 8.230 nan 0.000 0.446 110 G N -1.578 107.238 108.800 0.026 0.000 2.890 110 G HA2 0.035 4.000 3.960 0.008 0.000 0.199 110 G HA3 0.035 4.000 3.960 0.008 0.000 0.199 110 G C 0.230 175.176 174.900 0.077 0.000 1.729 110 G CA 0.103 45.220 45.100 0.028 0.000 0.767 110 G HN -0.046 nan 8.290 nan 0.000 0.804 111 D N 1.384 121.805 120.400 0.036 0.000 2.472 111 D HA -0.153 4.491 4.640 0.008 0.000 0.194 111 D C 1.208 177.532 176.300 0.041 0.000 1.023 111 D CA 1.649 55.667 54.000 0.030 0.000 0.869 111 D CB -0.183 40.623 40.800 0.010 0.000 0.997 111 D HN 0.277 nan 8.370 nan 0.000 0.463 112 D N -0.653 119.771 120.400 0.039 0.000 2.344 112 D HA -0.047 4.597 4.640 0.008 0.000 0.242 112 D C 0.105 176.428 176.300 0.038 0.000 1.159 112 D CA -0.141 53.873 54.000 0.024 0.000 0.859 112 D CB -0.618 40.188 40.800 0.010 0.000 0.925 112 D HN 0.304 nan 8.370 nan 0.000 0.510 113 Y N 2.310 122.593 120.300 -0.028 0.000 2.319 113 Y HA 0.261 4.816 4.550 0.008 0.000 0.328 113 Y C -0.143 175.737 175.900 -0.034 0.000 1.133 113 Y CA -0.801 57.281 58.100 -0.031 0.000 1.265 113 Y CB 0.560 38.999 38.460 -0.035 0.000 1.218 113 Y HN -0.173 nan 8.280 nan 0.000 0.508 114 N N 6.660 124.706 118.700 -1.091 0.000 2.397 114 N HA 0.409 5.154 4.740 0.008 0.000 0.291 114 N C -2.662 172.265 175.510 -0.973 0.000 1.065 114 N CA -2.245 50.328 53.050 -0.794 0.000 0.884 114 N CB 2.512 40.783 38.487 -0.359 0.000 1.551 114 N HN 0.244 nan 8.380 nan 0.000 0.487 115 P HA -0.243 nan 4.420 nan 0.000 0.220 115 P C 0.783 177.949 177.300 -0.223 0.000 1.155 115 P CA 1.986 64.872 63.100 -0.357 0.000 0.880 115 P CB 0.085 31.663 31.700 -0.203 0.000 0.790 116 S N -1.917 113.671 115.700 -0.186 0.000 2.653 116 S HA -0.034 4.441 4.470 0.008 0.000 0.233 116 S C 0.678 175.244 174.600 -0.057 0.000 0.970 116 S CA 0.235 58.380 58.200 -0.092 0.000 0.947 116 S CB -1.327 61.828 63.200 -0.076 0.000 0.771 116 S HN 0.032 nan 8.310 nan 0.000 0.538 117 L N 2.796 123.966 121.223 -0.089 0.000 2.371 117 L HA 0.354 4.699 4.340 0.008 0.000 0.272 117 L C 0.712 177.661 176.870 0.132 0.000 1.124 117 L CA -0.573 54.274 54.840 0.011 0.000 0.816 117 L CB 1.105 43.166 42.059 0.002 0.000 1.129 117 L HN 0.344 nan 8.230 nan 0.000 0.448 118 S N 2.131 117.919 115.700 0.146 0.000 2.578 118 S HA 0.345 4.819 4.470 0.008 0.000 0.283 118 S C 1.231 175.973 174.600 0.237 0.000 1.195 118 S CA -0.925 57.400 58.200 0.208 0.000 1.050 118 S CB 1.598 64.908 63.200 0.183 0.000 1.012 118 S HN 0.412 nan 8.310 nan 0.000 0.511 119 I N 2.620 123.368 120.570 0.296 0.000 2.099 119 I HA -0.182 3.992 4.170 0.008 0.000 0.239 119 I C 3.001 179.313 176.117 0.324 0.000 1.066 119 I CA 2.160 63.615 61.300 0.259 0.000 1.324 119 I CB -2.244 35.934 38.000 0.297 0.000 1.037 119 I HN 0.973 nan 8.210 nan 0.000 0.401 120 S N 1.022 117.013 115.700 0.484 0.000 2.420 120 S HA -0.143 4.332 4.470 0.008 0.000 0.237 120 S C 2.182 176.913 174.600 0.217 0.000 1.023 120 S CA 1.307 59.772 58.200 0.440 0.000 0.991 120 S CB -1.315 62.044 63.200 0.264 0.000 0.792 120 S HN 0.487 nan 8.310 nan 0.000 0.488 121 G N 1.992 110.900 108.800 0.180 0.000 2.421 121 G HA2 -0.029 3.935 3.960 0.008 0.000 0.216 121 G HA3 -0.029 3.935 3.960 0.008 0.000 0.216 121 G C 1.466 176.423 174.900 0.094 0.000 1.171 121 G CA 0.916 46.084 45.100 0.114 0.000 0.775 121 G HN 0.526 nan 8.290 nan 0.000 0.543 122 L N 0.465 121.751 121.223 0.106 0.000 2.042 122 L HA -0.081 4.264 4.340 0.008 0.000 0.210 122 L C 2.804 179.691 176.870 0.028 0.000 1.076 122 L CA 0.540 55.415 54.840 0.058 0.000 0.749 122 L CB -0.438 41.641 42.059 0.034 0.000 0.893 122 L HN 0.118 nan 8.230 nan 0.000 0.432 123 I N -0.323 120.291 120.570 0.073 0.000 2.286 123 I HA -0.250 3.925 4.170 0.008 0.000 0.248 123 I C 2.465 178.590 176.117 0.014 0.000 1.115 123 I CA 1.310 62.645 61.300 0.059 0.000 1.392 123 I CB -0.853 37.273 38.000 0.210 0.000 1.065 123 I HN 0.274 nan 8.210 nan 0.000 0.418 124 L N 0.400 121.647 121.223 0.040 0.000 2.156 124 L HA -0.072 4.273 4.340 0.008 0.000 0.208 124 L C 2.527 179.391 176.870 -0.010 0.000 1.095 124 L CA 1.575 56.420 54.840 0.009 0.000 0.770 124 L CB -0.650 41.425 42.059 0.026 0.000 0.914 124 L HN 0.033 nan 8.230 nan 0.000 0.439 125 S N -0.391 115.310 115.700 0.001 0.000 2.355 125 S HA -0.069 4.406 4.470 0.008 0.000 0.222 125 S C 1.950 176.535 174.600 -0.025 0.000 1.031 125 S CA 1.452 59.651 58.200 -0.002 0.000 0.993 125 S CB -0.267 62.939 63.200 0.010 0.000 0.859 125 S HN 0.451 nan 8.310 nan 0.000 0.453 126 I N 1.558 122.099 120.570 -0.049 0.000 2.118 126 I HA -0.234 3.940 4.170 0.008 0.000 0.241 126 I C 2.022 178.072 176.117 -0.112 0.000 1.070 126 I CA 1.462 62.717 61.300 -0.074 0.000 1.327 126 I CB -0.527 37.396 38.000 -0.128 0.000 1.034 126 I HN 0.252 nan 8.210 nan 0.000 0.405 127 I N -0.134 120.321 120.570 -0.192 0.000 2.361 127 I HA -0.273 3.901 4.170 0.008 0.000 0.251 127 I C 2.729 178.768 176.117 -0.130 0.000 1.133 127 I CA 1.068 62.183 61.300 -0.309 0.000 1.413 127 I CB -0.337 37.419 38.000 -0.406 0.000 1.073 127 I HN 0.199 nan 8.210 nan 0.000 0.424 128 S N 0.617 116.279 115.700 -0.064 0.000 2.368 128 S HA -0.190 4.284 4.470 0.008 0.000 0.224 128 S C 2.091 176.693 174.600 0.003 0.000 1.029 128 S CA 1.317 59.511 58.200 -0.011 0.000 0.988 128 S CB -0.180 63.021 63.200 0.003 0.000 0.838 128 S HN 0.416 nan 8.310 nan 0.000 0.462 129 M N 0.725 120.325 119.600 -0.000 0.000 2.086 129 M HA -0.088 4.397 4.480 0.008 0.000 0.261 129 M C 1.861 178.137 176.300 -0.040 0.000 1.067 129 M CA 1.604 56.931 55.300 0.044 0.000 1.116 129 M CB -0.389 32.269 32.600 0.096 0.000 1.348 129 M HN 0.340 nan 8.290 nan 0.000 0.407 130 L N -0.056 121.070 121.223 -0.163 0.000 2.012 130 L HA -0.220 4.125 4.340 0.008 0.000 0.210 130 L C 2.470 179.345 176.870 0.009 0.000 1.073 130 L CA 1.617 56.278 54.840 -0.298 0.000 0.748 130 L CB -0.848 40.988 42.059 -0.372 0.000 0.891 130 L HN 0.356 nan 8.230 nan 0.000 0.431 131 S N -0.611 115.123 115.700 0.057 0.000 2.440 131 S HA -0.155 4.320 4.470 0.008 0.000 0.238 131 S C 2.026 176.675 174.600 0.083 0.000 1.010 131 S CA 1.151 59.422 58.200 0.117 0.000 0.972 131 S CB -0.216 63.044 63.200 0.099 0.000 0.774 131 S HN 0.371 nan 8.310 nan 0.000 0.501 132 S N 1.368 117.106 115.700 0.064 0.000 2.462 132 S HA 0.040 4.515 4.470 0.008 0.000 0.243 132 S C 1.415 176.054 174.600 0.065 0.000 1.003 132 S CA 0.580 58.821 58.200 0.069 0.000 0.970 132 S CB -0.777 62.481 63.200 0.096 0.000 0.762 132 S HN 0.832 nan 8.310 nan 0.000 0.510 133 A N 0.702 123.564 122.820 0.070 0.000 5.695 133 A HA -0.281 4.044 4.320 0.008 0.000 0.297 133 A C 0.531 178.129 177.584 0.023 0.000 1.947 133 A CA 1.608 53.661 52.037 0.026 0.000 0.717 133 A CB -1.372 17.621 19.000 -0.012 0.000 1.252 133 A HN 0.538 nan 8.150 nan 0.000 0.378 134 K N 0.000 120.388 120.400 -0.019 0.000 2.780 134 K HA 0.000 4.325 4.320 0.008 0.000 0.191 134 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 134 K CB 0.000 32.513 32.500 0.021 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543