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_B 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 0.000 175.584 175.510 0.123 0.000 1.280 22 N CA 0.000 53.103 53.050 0.089 0.000 0.885 22 N CB 0.000 38.532 38.487 0.074 0.000 1.341 23 Y N 1.406 121.726 120.300 0.032 0.000 2.269 23 Y HA 0.277 4.826 4.550 -0.002 0.000 0.294 23 Y C 2.322 178.253 175.900 0.051 0.000 1.120 23 Y CA 1.662 59.781 58.100 0.033 0.000 1.159 23 Y CB -0.072 38.404 38.460 0.026 0.000 1.024 23 Y HN -0.058 nan 8.280 nan 0.000 0.532 24 R N 1.095 121.581 120.500 -0.024 0.000 2.073 24 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 24 R C 2.099 178.404 176.300 0.008 0.000 1.134 24 R CA 2.272 58.328 56.100 -0.073 0.000 0.952 24 R CB -1.114 29.207 30.300 0.036 0.000 0.850 24 R HN 0.535 nan 8.270 nan 0.000 0.433 25 I N 0.539 121.141 120.570 0.054 0.000 2.118 25 I HA -0.339 3.830 4.170 -0.001 0.000 0.241 25 I C 2.450 178.544 176.117 -0.037 0.000 1.070 25 I CA 1.439 62.669 61.300 -0.117 0.000 1.327 25 I CB -0.491 37.283 38.000 -0.376 0.000 1.034 25 I HN 0.294 nan 8.210 nan 0.000 0.405 26 Q N 0.956 120.729 119.800 -0.045 0.000 2.096 26 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 26 Q C 2.190 178.159 176.000 -0.051 0.000 0.982 26 Q CA 1.648 57.435 55.803 -0.028 0.000 0.850 26 Q CB -0.334 28.392 28.738 -0.020 0.000 0.901 26 Q HN 0.445 nan 8.270 nan 0.000 0.422 27 K N 0.264 120.558 120.400 -0.176 0.000 2.147 27 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 27 K C 1.635 178.239 176.600 0.006 0.000 1.049 27 K CA 0.988 57.166 56.287 -0.182 0.000 0.936 27 K CB 0.235 32.506 32.500 -0.382 0.000 0.722 27 K HN 0.062 nan 8.250 nan 0.000 0.446 28 E N 0.702 120.962 120.200 0.099 0.000 2.152 28 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 28 E C 1.842 178.706 176.600 0.439 0.000 0.983 28 E CA 0.526 57.087 56.400 0.269 0.000 0.818 28 E CB -0.059 29.824 29.700 0.304 0.000 0.758 28 E HN 0.215 nan 8.360 nan 0.000 0.467 29 L N 1.383 122.815 121.223 0.348 0.000 2.179 29 L HA -0.013 4.326 4.340 -0.001 0.000 0.208 29 L C 1.520 178.429 176.870 0.065 0.000 1.096 29 L CA 1.436 56.343 54.840 0.111 0.000 0.779 29 L CB -0.522 41.455 42.059 -0.136 0.000 0.922 29 L HN 0.029 nan 8.230 nan 0.000 0.443 30 N N -0.117 118.624 118.700 0.068 0.000 2.039 30 N HA -0.253 4.487 4.740 -0.001 0.000 0.193 30 N C 1.555 177.118 175.510 0.088 0.000 1.044 30 N CA 1.423 54.502 53.050 0.049 0.000 0.847 30 N CB -0.201 38.301 38.487 0.024 0.000 1.030 30 N HN 0.440 nan 8.380 nan 0.000 0.422 31 N N 1.014 119.781 118.700 0.112 0.000 2.060 31 N HA -0.230 4.509 4.740 -0.001 0.000 0.195 31 N C 1.611 177.198 175.510 0.129 0.000 1.028 31 N CA 1.383 54.498 53.050 0.108 0.000 0.861 31 N CB -0.460 38.102 38.487 0.125 0.000 1.029 31 N HN 0.215 nan 8.380 nan 0.000 0.428 32 F N 0.434 120.430 119.950 0.075 0.000 2.126 32 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 32 F C 1.882 177.685 175.800 0.004 0.000 1.096 32 F CA 1.197 59.236 58.000 0.066 0.000 1.255 32 F CB -0.053 39.009 39.000 0.103 0.000 0.997 32 F HN 0.095 nan 8.300 nan 0.000 0.479 33 L N -0.156 121.209 121.223 0.236 0.000 2.109 33 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 33 L C 2.366 179.260 176.870 0.041 0.000 1.086 33 L CA 1.483 56.399 54.840 0.126 0.000 0.760 33 L CB -0.650 41.442 42.059 0.055 0.000 0.910 33 L HN 0.045 nan 8.230 nan 0.000 0.437 34 K N 0.190 120.606 120.400 0.027 0.000 2.155 34 K HA -0.034 4.285 4.320 -0.001 0.000 0.203 34 K C 0.276 176.861 176.600 -0.025 0.000 1.052 34 K CA 0.964 57.253 56.287 0.003 0.000 0.948 34 K CB 0.333 32.840 32.500 0.011 0.000 0.728 34 K HN 0.256 nan 8.250 nan 0.000 0.448 35 N N 1.507 120.172 118.700 -0.059 0.000 2.703 35 N HA 0.176 4.916 4.740 -0.001 0.000 0.283 35 N C -2.850 172.525 175.510 -0.225 0.000 1.851 35 N CA -0.997 51.993 53.050 -0.100 0.000 0.826 35 N CB 1.410 39.855 38.487 -0.070 0.000 1.239 35 N HN 0.152 nan 8.380 nan 0.000 0.495 36 P HA 0.123 nan 4.420 nan 0.000 0.267 36 P C -2.364 174.716 177.300 -0.367 0.000 1.205 36 P CA -0.528 62.245 63.100 -0.546 0.000 0.765 36 P CB 0.154 31.692 31.700 -0.269 0.000 0.828 37 P HA 0.001 nan 4.420 nan 0.000 0.265 37 P C 0.471 177.746 177.300 -0.043 0.000 1.187 37 P CA -0.219 62.778 63.100 -0.173 0.000 0.766 37 P CB 0.393 32.014 31.700 -0.132 0.000 0.820 38 I N 2.995 123.571 120.570 0.010 0.000 2.996 38 I HA -0.219 3.950 4.170 -0.001 0.000 0.310 38 I C 0.396 176.606 176.117 0.155 0.000 1.225 38 I CA 0.982 62.322 61.300 0.067 0.000 1.442 38 I CB -1.227 36.819 38.000 0.077 0.000 1.334 38 I HN 0.439 nan 8.210 nan 0.000 0.550 39 N N 2.778 121.550 118.700 0.120 0.000 2.776 39 N HA -0.184 4.555 4.740 -0.001 0.000 0.249 39 N C -1.044 174.580 175.510 0.190 0.000 1.111 39 N CA 1.107 54.233 53.050 0.127 0.000 0.711 39 N CB -1.701 36.855 38.487 0.114 0.000 1.065 39 N HN 0.571 nan 8.380 nan 0.000 0.556 40 C N -0.916 118.491 119.300 0.178 0.000 2.779 40 C HA 0.834 5.294 4.460 -0.001 0.000 0.314 40 C C 0.661 175.770 174.990 0.198 0.000 1.231 40 C CA -0.414 58.742 59.018 0.231 0.000 1.652 40 C CB 2.041 29.957 27.740 0.293 0.000 2.198 40 C HN 0.386 nan 8.230 nan 0.000 0.483 41 T N 1.678 116.356 114.554 0.207 0.000 2.907 41 T HA 0.779 5.128 4.350 -0.001 0.000 0.290 41 T C -1.127 173.661 174.700 0.147 0.000 1.066 41 T CA -0.491 61.701 62.100 0.154 0.000 1.012 41 T CB 1.745 70.660 68.868 0.079 0.000 1.184 41 T HN 0.743 nan 8.240 nan 0.000 0.522 42 I N 0.731 121.325 120.570 0.041 0.000 2.743 42 I HA 0.402 4.571 4.170 -0.001 0.000 0.292 42 I C -2.002 174.015 176.117 -0.166 0.000 1.343 42 I CA -0.629 60.593 61.300 -0.130 0.000 1.038 42 I CB 2.035 39.786 38.000 -0.415 0.000 1.311 42 I HN 0.523 nan 8.210 nan 0.000 0.426 43 D N 7.810 128.103 120.400 -0.178 0.000 2.473 43 D HA 0.311 4.951 4.640 -0.001 0.000 0.253 43 D C -0.413 175.771 176.300 -0.193 0.000 1.233 43 D CA -0.042 53.861 54.000 -0.162 0.000 0.908 43 D CB 2.498 43.241 40.800 -0.095 0.000 1.170 43 D HN 0.351 nan 8.370 nan 0.000 0.558 44 V N 0.406 120.158 119.914 -0.269 0.000 2.607 44 V HA 0.337 4.456 4.120 -0.001 0.000 0.289 44 V C 0.617 176.672 176.094 -0.065 0.000 1.053 44 V CA -0.558 61.596 62.300 -0.243 0.000 0.996 44 V CB 0.935 32.515 31.823 -0.404 0.000 0.995 44 V HN 0.484 nan 8.190 nan 0.000 0.476 45 H N 6.315 125.361 119.070 -0.040 0.000 3.073 45 H HA 0.086 4.641 4.556 -0.001 0.000 0.340 45 H C -1.284 174.027 175.328 -0.028 0.000 1.054 45 H CA 0.674 56.715 56.048 -0.011 0.000 1.372 45 H CB 0.993 30.772 29.762 0.029 0.000 1.314 45 H HN 0.620 nan 8.280 nan 0.000 0.603 46 P HA -0.198 nan 4.420 nan 0.000 0.212 46 P C 1.190 178.534 177.300 0.072 0.000 1.180 46 P CA 2.125 65.226 63.100 0.002 0.000 0.906 46 P CB 0.076 31.755 31.700 -0.036 0.000 0.782 47 S N -0.327 115.462 115.700 0.147 0.000 2.326 47 S HA -0.070 4.400 4.470 -0.001 0.000 0.211 47 S C 1.367 176.026 174.600 0.097 0.000 1.031 47 S CA 0.264 58.532 58.200 0.115 0.000 0.985 47 S CB -1.699 61.574 63.200 0.122 0.000 0.961 47 S HN 0.058 nan 8.310 nan 0.000 0.436 48 N N 1.259 120.020 118.700 0.101 0.000 2.416 48 N HA 0.099 4.839 4.740 -0.001 0.000 0.246 48 N C 0.097 175.656 175.510 0.081 0.000 1.260 48 N CA 0.280 53.337 53.050 0.011 0.000 0.897 48 N CB 0.632 39.000 38.487 -0.198 0.000 1.110 48 N HN 0.561 nan 8.380 nan 0.000 0.439 49 I N 1.814 122.420 120.570 0.060 0.000 4.338 49 I HA 0.191 4.361 4.170 -0.001 0.000 0.329 49 I C 0.788 176.974 176.117 0.115 0.000 1.378 49 I CA -0.088 61.269 61.300 0.094 0.000 1.170 49 I CB 0.256 38.275 38.000 0.033 0.000 1.206 49 I HN 0.417 nan 8.210 nan 0.000 0.432 50 R N 0.659 121.201 120.500 0.069 0.000 2.334 50 R HA 0.343 4.682 4.340 -0.001 0.000 0.216 50 R C -0.253 176.173 176.300 0.209 0.000 0.905 50 R CA 0.210 56.351 56.100 0.067 0.000 1.064 50 R CB 0.789 31.114 30.300 0.042 0.000 1.046 50 R HN 0.155 nan 8.270 nan 0.000 0.508 51 I N 0.678 121.400 120.570 0.252 0.000 2.410 51 I HA 0.240 4.409 4.170 -0.001 0.000 0.286 51 I C -0.873 175.549 176.117 0.508 0.000 1.009 51 I CA -0.751 60.700 61.300 0.252 0.000 1.111 51 I CB 1.132 39.199 38.000 0.110 0.000 1.262 51 I HN -0.056 nan 8.210 nan 0.000 0.443 52 W N 6.425 127.743 121.300 0.030 0.000 2.689 52 W HA 0.591 5.251 4.660 -0.001 0.000 0.340 52 W C -0.441 176.021 176.519 -0.094 0.000 1.060 52 W CA -0.846 56.477 57.345 -0.035 0.000 1.218 52 W CB 1.447 30.880 29.460 -0.045 0.000 1.410 52 W HN 0.074 nan 8.180 nan 0.000 0.528 53 I N 3.659 124.292 120.570 0.105 0.000 2.439 53 I HA 0.281 4.450 4.170 -0.001 0.000 0.283 53 I C -0.688 175.426 176.117 -0.006 0.000 1.023 53 I CA -0.996 60.318 61.300 0.022 0.000 1.100 53 I CB 0.988 38.998 38.000 0.015 0.000 1.238 53 I HN -0.027 nan 8.210 nan 0.000 0.445 54 V N 6.742 126.657 119.914 0.002 0.000 2.513 54 V HA 0.446 4.565 4.120 -0.001 0.000 0.299 54 V C -0.082 176.070 176.094 0.097 0.000 1.035 54 V CA -0.679 61.645 62.300 0.039 0.000 0.889 54 V CB 2.140 34.003 31.823 0.067 0.000 0.988 54 V HN 0.639 nan 8.190 nan 0.000 0.440 55 Q N 2.957 122.841 119.800 0.139 0.000 2.333 55 Q HA 0.512 4.851 4.340 -0.001 0.000 0.267 55 Q C -1.675 174.476 176.000 0.252 0.000 1.012 55 Q CA -0.648 55.258 55.803 0.172 0.000 0.824 55 Q CB 2.825 31.625 28.738 0.103 0.000 1.290 55 Q HN 0.753 nan 8.270 nan 0.000 0.449 56 Y N 1.967 122.359 120.300 0.154 0.000 2.364 56 Y HA 0.342 4.891 4.550 -0.001 0.000 0.340 56 Y C -0.209 175.773 175.900 0.137 0.000 0.975 56 Y CA -0.609 57.586 58.100 0.158 0.000 1.089 56 Y CB 1.396 39.977 38.460 0.201 0.000 1.192 56 Y HN 0.498 nan 8.280 nan 0.000 0.454 57 V N 4.498 124.131 119.914 -0.468 0.000 2.426 57 V HA 0.448 4.567 4.120 -0.001 0.000 0.242 57 V C 0.526 176.208 176.094 -0.686 0.000 1.036 57 V CA 1.391 63.424 62.300 -0.445 0.000 1.044 57 V CB -0.420 31.262 31.823 -0.235 0.000 0.688 57 V HN 1.428 nan 8.190 nan 0.000 0.462 58 G N 0.518 108.650 108.800 -1.113 0.000 3.071 58 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.620 58 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.620 58 G C -0.688 174.141 174.900 -0.119 0.000 1.204 58 G CA -0.356 44.386 45.100 -0.597 0.000 1.200 58 G HN 0.463 nan 8.290 nan 0.000 0.530 59 L N 1.130 122.416 121.223 0.106 0.000 2.573 59 L HA 0.002 4.341 4.340 -0.001 0.000 0.290 59 L C 1.959 178.884 176.870 0.091 0.000 1.247 59 L CA 0.326 55.243 54.840 0.129 0.000 0.876 59 L CB 0.462 42.641 42.059 0.199 0.000 1.123 59 L HN 0.804 nan 8.230 nan 0.000 0.505 60 E N 2.507 122.742 120.200 0.058 0.000 2.031 60 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 60 E C 1.440 178.070 176.600 0.050 0.000 0.994 60 E CA 1.695 58.119 56.400 0.041 0.000 0.800 60 E CB -0.064 29.652 29.700 0.026 0.000 0.752 60 E HN 0.726 nan 8.360 nan 0.000 0.447 61 N N 0.252 118.986 118.700 0.057 0.000 2.668 61 N HA -0.060 4.679 4.740 -0.001 0.000 0.201 61 N C -0.400 175.150 175.510 0.068 0.000 1.408 61 N CA 0.531 53.612 53.050 0.053 0.000 0.905 61 N CB -0.137 38.381 38.487 0.051 0.000 1.093 61 N HN -0.015 nan 8.380 nan 0.000 0.453 62 T N 0.667 115.274 114.554 0.087 0.000 2.907 62 T HA 0.400 4.749 4.350 -0.001 0.000 0.290 62 T C 1.278 176.012 174.700 0.057 0.000 1.066 62 T CA -0.841 61.326 62.100 0.112 0.000 1.012 62 T CB 1.670 70.674 68.868 0.228 0.000 1.184 62 T HN 0.210 nan 8.240 nan 0.000 0.522 63 I N -1.406 119.151 120.570 -0.022 0.000 3.749 63 I HA 0.276 4.445 4.170 -0.001 0.000 0.314 63 I C -0.060 175.887 176.117 -0.283 0.000 1.267 63 I CA 0.553 61.744 61.300 -0.181 0.000 1.169 63 I CB -0.278 37.539 38.000 -0.306 0.000 1.009 63 I HN 0.470 nan 8.210 nan 0.000 0.444 64 Y N 1.524 121.890 120.300 0.110 0.000 2.588 64 Y HA 0.567 5.116 4.550 -0.001 0.000 0.247 64 Y C 1.537 177.491 175.900 0.091 0.000 1.157 64 Y CA -0.676 57.522 58.100 0.163 0.000 1.215 64 Y CB 0.089 38.718 38.460 0.282 0.000 1.245 64 Y HN 0.197 nan 8.280 nan 0.000 0.534 65 A N 0.949 123.860 122.820 0.152 0.000 2.561 65 A HA 0.071 4.390 4.320 -0.001 0.000 0.234 65 A C 0.954 178.541 177.584 0.005 0.000 1.055 65 A CA 0.978 53.048 52.037 0.055 0.000 0.756 65 A CB -0.424 18.597 19.000 0.036 0.000 0.986 65 A HN 0.832 nan 8.150 nan 0.000 0.505 66 N N -0.768 117.905 118.700 -0.046 0.000 2.955 66 N HA -0.187 4.552 4.740 -0.001 0.000 0.230 66 N C -0.534 174.911 175.510 -0.109 0.000 0.891 66 N CA 1.482 54.492 53.050 -0.068 0.000 1.002 66 N CB -0.932 37.530 38.487 -0.041 0.000 1.063 66 N HN 0.878 nan 8.380 nan 0.000 0.601 67 E N 1.565 121.689 120.200 -0.127 0.000 2.115 67 E HA 0.394 4.743 4.350 -0.001 0.000 0.282 67 E C -0.387 175.907 176.600 -0.510 0.000 0.987 67 E CA -0.483 55.752 56.400 -0.274 0.000 0.797 67 E CB 1.924 31.510 29.700 -0.190 0.000 1.086 67 E HN -0.028 nan 8.360 nan 0.000 0.397 68 V N 4.116 123.746 119.914 -0.473 0.000 2.649 68 V HA 0.137 4.257 4.120 -0.001 0.000 0.292 68 V C -0.655 175.108 176.094 -0.552 0.000 1.055 68 V CA -0.047 62.023 62.300 -0.384 0.000 1.023 68 V CB -0.098 31.617 31.823 -0.179 0.000 0.992 68 V HN 0.541 nan 8.190 nan 0.000 0.480 69 Y N 2.536 122.905 120.300 0.115 0.000 2.477 69 Y HA 0.530 5.080 4.550 -0.001 0.000 0.347 69 Y C 0.094 176.141 175.900 0.246 0.000 0.981 69 Y CA -1.295 56.927 58.100 0.204 0.000 1.033 69 Y CB 1.986 40.615 38.460 0.282 0.000 1.245 69 Y HN 0.463 nan 8.280 nan 0.000 0.455 70 K N 3.639 124.290 120.400 0.418 0.000 2.235 70 K HA 0.658 4.977 4.320 -0.001 0.000 0.266 70 K C -1.173 175.542 176.600 0.192 0.000 0.980 70 K CA -0.324 56.112 56.287 0.248 0.000 0.849 70 K CB 1.442 34.042 32.500 0.166 0.000 1.098 70 K HN 0.528 nan 8.250 nan 0.000 0.445 71 I N 2.611 123.187 120.570 0.010 0.000 2.474 71 I HA 0.301 4.471 4.170 -0.001 0.000 0.294 71 I C -0.384 175.580 176.117 -0.254 0.000 1.005 71 I CA -0.831 60.313 61.300 -0.260 0.000 1.113 71 I CB 1.819 39.595 38.000 -0.373 0.000 1.289 71 I HN 0.394 nan 8.210 nan 0.000 0.436 72 K N 6.963 127.089 120.400 -0.456 0.000 2.274 72 K HA 0.630 4.949 4.320 -0.001 0.000 0.262 72 K C -1.288 175.001 176.600 -0.519 0.000 0.961 72 K CA -0.504 55.501 56.287 -0.470 0.000 0.833 72 K CB 1.287 33.393 32.500 -0.657 0.000 1.102 72 K HN 0.536 nan 8.250 nan 0.000 0.436 73 I N 6.248 126.623 120.570 -0.326 0.000 2.339 73 I HA 0.326 4.495 4.170 -0.001 0.000 0.290 73 I C -0.391 175.468 176.117 -0.430 0.000 0.994 73 I CA -0.748 60.274 61.300 -0.463 0.000 1.191 73 I CB 1.406 39.079 38.000 -0.545 0.000 1.343 73 I HN 0.467 nan 8.210 nan 0.000 0.458 74 I N 6.483 126.777 120.570 -0.461 0.000 2.382 74 I HA 0.286 4.455 4.170 -0.001 0.000 0.285 74 I C -0.715 175.142 176.117 -0.433 0.000 1.007 74 I CA -0.450 60.681 61.300 -0.282 0.000 1.142 74 I CB 0.946 38.879 38.000 -0.111 0.000 1.289 74 I HN 0.370 nan 8.210 nan 0.000 0.453 75 F N 8.312 128.042 119.950 -0.367 0.000 2.434 75 F HA 0.265 4.791 4.527 -0.002 0.000 0.358 75 F C -1.501 174.188 175.800 -0.185 0.000 1.136 75 F CA -1.631 56.130 58.000 -0.398 0.000 1.157 75 F CB 0.154 38.849 39.000 -0.508 0.000 1.167 75 F HN 0.286 nan 8.300 nan 0.000 0.539 76 P HA 0.036 nan 4.420 nan 0.000 0.277 76 P C 0.098 177.444 177.300 0.078 0.000 1.276 76 P CA -0.278 62.832 63.100 0.017 0.000 0.788 76 P CB 1.124 32.812 31.700 -0.021 0.000 1.114 77 D N -0.304 120.127 120.400 0.052 0.000 2.182 77 D HA -0.119 4.520 4.640 -0.001 0.000 0.201 77 D C 0.716 177.062 176.300 0.077 0.000 0.986 77 D CA 1.293 55.328 54.000 0.059 0.000 0.847 77 D CB -0.216 40.604 40.800 0.033 0.000 0.942 77 D HN 0.361 nan 8.370 nan 0.000 0.467 78 N N -0.026 118.721 118.700 0.079 0.000 2.279 78 N HA -0.031 4.708 4.740 -0.001 0.000 0.226 78 N C -0.264 175.313 175.510 0.112 0.000 1.126 78 N CA -0.226 52.869 53.050 0.076 0.000 0.846 78 N CB 0.147 38.660 38.487 0.044 0.000 1.050 78 N HN 0.239 nan 8.380 nan 0.000 0.502 79 Y N 3.530 123.858 120.300 0.045 0.000 2.411 79 Y HA 0.180 4.730 4.550 -0.000 0.000 0.333 79 Y C -1.162 174.794 175.900 0.093 0.000 1.186 79 Y CA -1.419 56.728 58.100 0.078 0.000 1.381 79 Y CB 0.949 39.490 38.460 0.136 0.000 1.273 79 Y HN 0.052 nan 8.280 nan 0.000 0.546 80 P HA 0.006 nan 4.420 nan 0.000 0.255 80 P C 1.156 178.395 177.300 -0.103 0.000 1.248 80 P CA 0.636 63.272 63.100 -0.773 0.000 0.807 80 P CB 0.390 31.608 31.700 -0.802 0.000 1.150 81 L N -0.568 120.633 121.223 -0.036 0.000 2.017 81 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 81 L C 1.295 178.243 176.870 0.129 0.000 1.073 81 L CA 1.329 56.197 54.840 0.046 0.000 0.745 81 L CB -0.493 41.577 42.059 0.020 0.000 0.894 81 L HN -0.045 nan 8.230 nan 0.000 0.432 82 K N 1.070 121.522 120.400 0.087 0.000 2.183 82 K HA 0.303 4.622 4.320 -0.001 0.000 0.274 82 K C -2.224 174.344 176.600 -0.052 0.000 1.009 82 K CA -2.045 54.262 56.287 0.033 0.000 0.888 82 K CB 1.253 33.759 32.500 0.010 0.000 1.078 82 K HN -0.093 nan 8.250 nan 0.000 0.459 83 P HA 0.109 nan 4.420 nan 0.000 0.271 83 P C -2.480 174.555 177.300 -0.442 0.000 1.233 83 P CA -1.046 61.474 63.100 -0.966 0.000 0.789 83 P CB -0.152 30.683 31.700 -1.441 0.000 0.951 84 P HA 0.277 nan 4.420 nan 0.000 0.276 84 P C -0.381 176.653 177.300 -0.443 0.000 1.261 84 P CA -0.275 62.482 63.100 -0.573 0.000 0.800 84 P CB 0.492 31.562 31.700 -1.049 0.000 1.066 85 I N 0.883 121.226 120.570 -0.379 0.000 2.312 85 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 85 I C 0.055 176.027 176.117 -0.242 0.000 1.031 85 I CA -0.149 61.028 61.300 -0.205 0.000 1.293 85 I CB 0.863 38.826 38.000 -0.062 0.000 1.403 85 I HN -0.006 nan 8.210 nan 0.000 0.484 86 V N 8.659 128.452 119.914 -0.203 0.000 2.376 86 V HA 0.504 4.623 4.120 -0.001 0.000 0.287 86 V C -0.931 175.071 176.094 -0.153 0.000 1.015 86 V CA -0.623 61.511 62.300 -0.278 0.000 0.834 86 V CB 0.838 32.479 31.823 -0.303 0.000 1.001 86 V HN 0.606 nan 8.190 nan 0.000 0.428 87 Y N 2.562 122.728 120.300 -0.224 0.000 2.562 87 Y HA 0.781 5.330 4.550 -0.001 0.000 0.345 87 Y C -1.179 174.613 175.900 -0.180 0.000 1.045 87 Y CA -2.118 55.885 58.100 -0.161 0.000 1.028 87 Y CB 1.044 39.472 38.460 -0.053 0.000 1.297 87 Y HN 0.364 nan 8.280 nan 0.000 0.463 88 F N 3.123 123.166 119.950 0.155 0.000 2.495 88 F HA 0.316 4.842 4.527 -0.001 0.000 0.365 88 F C 0.572 176.486 175.800 0.191 0.000 1.090 88 F CA 0.018 58.075 58.000 0.096 0.000 1.235 88 F CB 0.496 39.530 39.000 0.057 0.000 1.119 88 F HN 0.450 nan 8.300 nan 0.000 0.562 89 L N 2.085 123.481 121.223 0.288 0.000 2.476 89 L HA 0.071 4.411 4.340 -0.001 0.000 0.255 89 L C 0.416 177.443 176.870 0.261 0.000 1.218 89 L CA -0.769 54.221 54.840 0.251 0.000 0.819 89 L CB 0.320 42.474 42.059 0.158 0.000 1.119 89 L HN 0.491 nan 8.230 nan 0.000 0.485 90 Q N 1.571 121.492 119.800 0.201 0.000 2.308 90 Q HA -0.105 4.234 4.340 -0.001 0.000 0.313 90 Q C -0.499 175.597 176.000 0.160 0.000 1.075 90 Q CA 0.746 56.647 55.803 0.162 0.000 0.995 90 Q CB 0.051 28.861 28.738 0.120 0.000 1.107 90 Q HN 0.354 nan 8.270 nan 0.000 0.380 91 K N 1.940 122.425 120.400 0.143 0.000 3.350 91 K HA -0.078 4.241 4.320 -0.001 0.000 0.279 91 K C -2.682 174.014 176.600 0.160 0.000 1.187 91 K CA 0.618 56.987 56.287 0.138 0.000 0.830 91 K CB -1.143 31.440 32.500 0.137 0.000 1.334 91 K HN 0.584 nan 8.250 nan 0.000 0.471 92 P HA 0.200 nan 4.420 nan 0.000 0.271 92 P C -2.201 174.875 177.300 -0.373 0.000 1.216 92 P CA -0.963 62.038 63.100 -0.166 0.000 0.776 92 P CB 0.394 32.047 31.700 -0.078 0.000 0.881 93 P HA -0.020 nan 4.420 nan 0.000 0.269 93 P C -0.277 176.814 177.300 -0.347 0.000 1.211 93 P CA 0.309 62.878 63.100 -0.884 0.000 0.781 93 P CB 0.403 31.119 31.700 -1.639 0.000 0.877 94 K N 2.308 122.684 120.400 -0.039 0.000 2.267 94 K HA 0.275 4.594 4.320 -0.001 0.000 0.282 94 K C 0.104 176.759 176.600 0.092 0.000 1.078 94 K CA 0.062 56.356 56.287 0.011 0.000 0.903 94 K CB 0.035 32.559 32.500 0.041 0.000 1.111 94 K HN 0.637 nan 8.250 nan 0.000 0.475 95 H N 1.077 120.075 119.070 -0.121 0.000 3.038 95 H HA 0.116 4.671 4.556 -0.001 0.000 0.362 95 H C 0.400 175.600 175.328 -0.214 0.000 1.167 95 H CA -0.217 55.767 56.048 -0.108 0.000 1.197 95 H CB 1.558 31.245 29.762 -0.126 0.000 1.840 95 H HN 0.436 nan 8.280 nan 0.000 0.540 96 T N 1.894 116.323 114.554 -0.209 0.000 2.714 96 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 96 T C 0.913 175.469 174.700 -0.240 0.000 1.036 96 T CA 1.581 63.501 62.100 -0.299 0.000 1.148 96 T CB -0.162 68.372 68.868 -0.556 0.000 0.856 96 T HN 0.535 nan 8.240 nan 0.000 0.462 97 H N -0.197 119.001 119.070 0.213 0.000 2.507 97 H HA 0.529 5.084 4.556 -0.001 0.000 0.294 97 H C -0.380 174.864 175.328 -0.141 0.000 1.064 97 H CA -0.398 55.633 56.048 -0.028 0.000 1.138 97 H CB -0.048 29.730 29.762 0.028 0.000 1.515 97 H HN 0.179 nan 8.280 nan 0.000 0.547 98 V N 1.475 121.296 119.914 -0.156 0.000 2.525 98 V HA 0.225 4.345 4.120 -0.001 0.000 0.299 98 V C -0.682 175.265 176.094 -0.245 0.000 1.034 98 V CA -0.992 61.247 62.300 -0.102 0.000 0.863 98 V CB 1.465 33.192 31.823 -0.160 0.000 0.999 98 V HN 0.109 nan 8.190 nan 0.000 0.423 99 Y N 1.561 121.898 120.300 0.063 0.000 2.432 99 Y HA 0.266 4.815 4.550 -0.001 0.000 0.322 99 Y C 1.848 177.769 175.900 0.035 0.000 1.246 99 Y CA -0.119 58.007 58.100 0.044 0.000 1.268 99 Y CB 1.368 39.853 38.460 0.042 0.000 1.276 99 Y HN 0.701 nan 8.280 nan 0.000 0.499 100 S N -0.706 115.096 115.700 0.170 0.000 2.537 100 S HA -0.195 4.274 4.470 -0.001 0.000 0.240 100 S C 1.405 176.075 174.600 0.116 0.000 0.981 100 S CA 1.233 59.498 58.200 0.107 0.000 0.948 100 S CB -0.274 62.976 63.200 0.083 0.000 0.759 100 S HN 0.742 nan 8.310 nan 0.000 0.531 101 N N 1.621 120.410 118.700 0.148 0.000 2.354 101 N HA 0.041 4.780 4.740 -0.001 0.000 0.179 101 N C 1.465 177.042 175.510 0.112 0.000 1.021 101 N CA 1.200 54.302 53.050 0.086 0.000 0.887 101 N CB -0.131 38.382 38.487 0.042 0.000 0.974 101 N HN 0.650 nan 8.380 nan 0.000 0.437 102 G N 0.077 109.000 108.800 0.205 0.000 2.218 102 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.216 102 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.216 102 G C -0.470 174.643 174.900 0.355 0.000 0.994 102 G CA 0.064 45.357 45.100 0.320 0.000 0.637 102 G HN 0.348 nan 8.290 nan 0.000 0.505 103 D N 0.753 121.304 120.400 0.251 0.000 2.472 103 D HA 0.386 5.025 4.640 -0.001 0.000 0.237 103 D C 0.864 177.367 176.300 0.339 0.000 1.141 103 D CA 0.620 54.753 54.000 0.222 0.000 0.875 103 D CB 0.829 41.685 40.800 0.094 0.000 1.192 103 D HN 0.418 nan 8.370 nan 0.000 0.450 104 I N 1.250 121.962 120.570 0.236 0.000 2.406 104 I HA 0.150 4.319 4.170 -0.001 0.000 0.290 104 I C -0.083 176.131 176.117 0.161 0.000 0.999 104 I CA -0.881 60.546 61.300 0.211 0.000 1.124 104 I CB 1.908 39.975 38.000 0.112 0.000 1.289 104 I HN 0.300 nan 8.210 nan 0.000 0.441 105 C N 8.645 128.062 119.300 0.194 0.000 2.176 105 C HA 0.722 5.181 4.460 -0.001 0.000 0.329 105 C C -0.684 174.274 174.990 -0.053 0.000 1.113 105 C CA -0.320 58.761 59.018 0.106 0.000 1.562 105 C CB -0.782 27.084 27.740 0.210 0.000 2.040 105 C HN 0.663 nan 8.230 nan 0.000 0.460 106 L N 5.203 126.396 121.223 -0.049 0.000 2.505 106 L HA 0.388 4.727 4.340 -0.001 0.000 0.266 106 L C 1.071 177.914 176.870 -0.045 0.000 0.954 106 L CA 0.372 55.169 54.840 -0.072 0.000 0.852 106 L CB 1.704 43.736 42.059 -0.045 0.000 1.282 106 L HN 0.661 nan 8.230 nan 0.000 0.403 107 S N 2.800 118.472 115.700 -0.047 0.000 2.372 107 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 107 S C 1.605 176.213 174.600 0.013 0.000 1.044 107 S CA 2.395 60.585 58.200 -0.017 0.000 1.050 107 S CB -0.124 63.066 63.200 -0.016 0.000 0.901 107 S HN 0.573 nan 8.310 nan 0.000 0.447 108 V N 1.738 121.662 119.914 0.018 0.000 2.660 108 V HA -0.152 3.967 4.120 -0.001 0.000 0.257 108 V C 2.003 178.157 176.094 0.100 0.000 1.088 108 V CA 1.738 64.072 62.300 0.056 0.000 1.106 108 V CB -0.812 31.033 31.823 0.037 0.000 0.686 108 V HN 0.523 nan 8.190 nan 0.000 0.481 109 L N -1.023 120.218 121.223 0.030 0.000 2.585 109 L HA 0.362 4.702 4.340 -0.001 0.000 0.226 109 L C 1.622 178.465 176.870 -0.046 0.000 1.113 109 L CA 0.613 55.435 54.840 -0.030 0.000 0.876 109 L CB -0.197 41.818 42.059 -0.074 0.000 1.072 109 L HN 0.403 nan 8.230 nan 0.000 0.468 110 G N -0.342 108.464 108.800 0.009 0.000 3.069 110 G HA2 0.054 4.013 3.960 -0.001 0.000 0.205 110 G HA3 0.054 4.013 3.960 -0.001 0.000 0.205 110 G C 0.097 175.029 174.900 0.053 0.000 1.771 110 G CA 0.198 45.302 45.100 0.006 0.000 0.739 110 G HN 0.059 nan 8.290 nan 0.000 0.784 111 D N 1.075 121.495 120.400 0.033 0.000 2.137 111 D HA -0.098 4.541 4.640 -0.001 0.000 0.189 111 D C 1.366 177.700 176.300 0.057 0.000 0.998 111 D CA 1.555 55.578 54.000 0.038 0.000 0.839 111 D CB -0.223 40.587 40.800 0.017 0.000 0.962 111 D HN 0.228 nan 8.370 nan 0.000 0.446 112 D N -1.074 119.354 120.400 0.046 0.000 2.400 112 D HA -0.060 4.579 4.640 -0.001 0.000 0.242 112 D C -0.210 176.125 176.300 0.058 0.000 1.077 112 D CA 0.227 54.248 54.000 0.036 0.000 0.943 112 D CB -0.508 40.304 40.800 0.020 0.000 0.882 112 D HN 0.311 nan 8.370 nan 0.000 0.529 113 Y N 1.666 121.954 120.300 -0.020 0.000 2.307 113 Y HA 0.335 4.885 4.550 -0.000 0.000 0.324 113 Y C -0.107 175.782 175.900 -0.018 0.000 1.238 113 Y CA -0.916 57.172 58.100 -0.019 0.000 1.280 113 Y CB 0.598 39.046 38.460 -0.020 0.000 1.248 113 Y HN -0.038 nan 8.280 nan 0.000 0.508 114 N N 3.568 121.590 118.700 -1.131 0.000 2.446 114 N HA 0.345 5.085 4.740 -0.001 0.000 0.272 114 N C -2.913 172.036 175.510 -0.935 0.000 1.127 114 N CA -1.856 50.737 53.050 -0.760 0.000 0.896 114 N CB 1.991 40.275 38.487 -0.338 0.000 1.658 114 N HN 0.199 nan 8.380 nan 0.000 0.483 115 P HA -0.246 nan 4.420 nan 0.000 0.219 115 P C 0.663 177.825 177.300 -0.230 0.000 1.147 115 P CA 1.966 64.889 63.100 -0.295 0.000 0.821 115 P CB 0.122 31.723 31.700 -0.165 0.000 0.771 116 S N -2.426 113.143 115.700 -0.219 0.000 2.528 116 S HA 0.054 4.524 4.470 -0.001 0.000 0.219 116 S C 0.791 175.335 174.600 -0.092 0.000 0.985 116 S CA -0.094 58.032 58.200 -0.124 0.000 0.914 116 S CB -0.910 62.232 63.200 -0.097 0.000 0.776 116 S HN 0.033 nan 8.310 nan 0.000 0.526 117 L N 3.683 124.814 121.223 -0.153 0.000 2.499 117 L HA 0.187 4.527 4.340 -0.001 0.000 0.273 117 L C 0.766 177.682 176.870 0.077 0.000 1.195 117 L CA -0.354 54.456 54.840 -0.050 0.000 0.882 117 L CB 0.399 42.411 42.059 -0.079 0.000 1.133 117 L HN 0.385 nan 8.230 nan 0.000 0.483 118 S N 3.069 118.823 115.700 0.091 0.000 2.562 118 S HA 0.276 4.745 4.470 -0.001 0.000 0.275 118 S C 1.245 175.953 174.600 0.181 0.000 1.281 118 S CA -0.949 57.339 58.200 0.147 0.000 1.045 118 S CB 1.508 64.777 63.200 0.114 0.000 0.962 118 S HN 0.423 nan 8.310 nan 0.000 0.503 119 I N 2.804 123.516 120.570 0.237 0.000 2.226 119 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 119 I C 2.922 179.211 176.117 0.286 0.000 1.100 119 I CA 1.864 63.288 61.300 0.206 0.000 1.374 119 I CB -2.123 35.974 38.000 0.162 0.000 1.057 119 I HN 0.968 nan 8.210 nan 0.000 0.413 120 S N 0.997 116.925 115.700 0.381 0.000 2.419 120 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 120 S C 2.152 176.817 174.600 0.110 0.000 1.019 120 S CA 1.289 59.648 58.200 0.264 0.000 0.982 120 S CB -1.143 62.077 63.200 0.033 0.000 0.789 120 S HN 0.460 nan 8.310 nan 0.000 0.490 121 G N 1.663 110.524 108.800 0.102 0.000 2.403 121 G HA2 0.061 4.021 3.960 -0.001 0.000 0.216 121 G HA3 0.061 4.021 3.960 -0.001 0.000 0.216 121 G C 1.456 176.384 174.900 0.046 0.000 1.154 121 G CA 0.712 45.845 45.100 0.055 0.000 0.784 121 G HN 0.518 nan 8.290 nan 0.000 0.538 122 L N 0.506 121.767 121.223 0.063 0.000 2.046 122 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 122 L C 2.774 179.638 176.870 -0.010 0.000 1.077 122 L CA 0.420 55.275 54.840 0.024 0.000 0.747 122 L CB -0.409 41.654 42.059 0.007 0.000 0.896 122 L HN 0.100 nan 8.230 nan 0.000 0.432 123 I N -0.477 120.109 120.570 0.026 0.000 2.179 123 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 123 I C 2.524 178.613 176.117 -0.047 0.000 1.088 123 I CA 1.350 62.652 61.300 0.004 0.000 1.357 123 I CB -0.973 37.118 38.000 0.152 0.000 1.051 123 I HN 0.224 nan 8.210 nan 0.000 0.409 124 L N 0.668 121.878 121.223 -0.021 0.000 2.042 124 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 124 L C 2.667 179.507 176.870 -0.050 0.000 1.076 124 L CA 1.624 56.438 54.840 -0.044 0.000 0.749 124 L CB -1.135 40.910 42.059 -0.023 0.000 0.893 124 L HN 0.147 nan 8.230 nan 0.000 0.432 125 S N -0.836 114.844 115.700 -0.033 0.000 2.419 125 S HA -0.064 4.405 4.470 -0.001 0.000 0.233 125 S C 1.963 176.530 174.600 -0.054 0.000 1.016 125 S CA 0.972 59.154 58.200 -0.030 0.000 0.974 125 S CB -0.127 63.065 63.200 -0.014 0.000 0.786 125 S HN 0.385 nan 8.310 nan 0.000 0.492 126 I N 0.668 121.186 120.570 -0.087 0.000 2.400 126 I HA -0.064 4.106 4.170 -0.001 0.000 0.248 126 I C 1.925 177.948 176.117 -0.156 0.000 1.109 126 I CA 0.877 62.110 61.300 -0.111 0.000 1.425 126 I CB -0.238 37.674 38.000 -0.147 0.000 1.094 126 I HN 0.239 nan 8.210 nan 0.000 0.425 127 I N 0.306 120.735 120.570 -0.236 0.000 2.226 127 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 127 I C 2.608 178.643 176.117 -0.136 0.000 1.100 127 I CA 1.296 62.374 61.300 -0.371 0.000 1.374 127 I CB -0.226 37.511 38.000 -0.437 0.000 1.057 127 I HN 0.144 nan 8.210 nan 0.000 0.413 128 S N 0.372 116.033 115.700 -0.065 0.000 2.382 128 S HA -0.222 4.247 4.470 -0.001 0.000 0.228 128 S C 1.990 176.614 174.600 0.039 0.000 1.027 128 S CA 1.467 59.671 58.200 0.007 0.000 0.991 128 S CB -0.298 62.907 63.200 0.009 0.000 0.823 128 S HN 0.443 nan 8.310 nan 0.000 0.469 129 M N 0.644 120.248 119.600 0.006 0.000 2.279 129 M HA -0.035 4.444 4.480 -0.001 0.000 0.264 129 M C 1.452 177.808 176.300 0.093 0.000 1.062 129 M CA 1.323 56.643 55.300 0.033 0.000 1.099 129 M CB -0.141 32.423 32.600 -0.060 0.000 1.394 129 M HN 0.283 nan 8.290 nan 0.000 0.426 130 L N -1.260 119.983 121.223 0.034 0.000 2.168 130 L HA -0.062 4.278 4.340 -0.001 0.000 0.203 130 L C 2.432 179.524 176.870 0.370 0.000 1.078 130 L CA 0.466 55.391 54.840 0.141 0.000 0.780 130 L CB -0.591 41.374 42.059 -0.157 0.000 0.939 130 L HN 0.226 nan 8.230 nan 0.000 0.451 131 S N -0.331 115.519 115.700 0.250 0.000 2.378 131 S HA -0.211 4.258 4.470 -0.001 0.000 0.221 131 S C 1.254 175.979 174.600 0.209 0.000 1.037 131 S CA 1.342 59.691 58.200 0.248 0.000 1.069 131 S CB -0.354 62.946 63.200 0.167 0.000 1.006 131 S HN 0.337 nan 8.310 nan 0.000 0.423 132 S N 1.241 117.040 115.700 0.166 0.000 2.437 132 S HA 0.547 5.016 4.470 -0.001 0.000 0.304 132 S C -0.119 174.566 174.600 0.141 0.000 1.167 132 S CA 0.115 58.391 58.200 0.127 0.000 1.106 132 S CB -0.557 62.705 63.200 0.104 0.000 1.099 132 S HN 0.570 nan 8.310 nan 0.000 0.524 133 A N 4.294 127.166 122.820 0.087 0.000 5.810 133 A HA 0.825 5.145 4.320 -0.001 0.000 0.151 133 A C -0.158 177.397 177.584 -0.047 0.000 0.903 133 A CA -0.129 51.917 52.037 0.015 0.000 1.207 133 A CB 0.108 19.143 19.000 0.058 0.000 2.339 133 A HN 0.907 nan 8.150 nan 0.000 1.102 134 K N 0.000 120.331 120.400 -0.115 0.000 2.780 134 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 134 K CA 0.000 56.209 56.287 -0.130 0.000 0.838 134 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543