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 3abm_1_U DATA FIRST_RESID 11 DATA SEQUENCE YQTAPFDSRF PNQNQTRNcW QNYLDFHRcE KAMTAKGGDV SVcEWYRRVY DATA SEQUENCE KSLcPISWVS TWDDRRAEGT FPGKI 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.000 11 Y C 0.000 175.910 175.900 0.017 0.000 0.000 11 Y CA 0.000 58.139 58.100 0.065 0.000 0.000 11 Y CB 0.000 38.483 38.460 0.038 0.000 0.000 12 Q N 2.209 121.776 119.800 -0.389 0.000 2.389 12 Q HA 0.256 4.596 4.340 0.000 0.000 0.201 12 Q C -0.041 175.626 176.000 -0.556 0.000 0.956 12 Q CA 0.931 56.545 55.803 -0.315 0.000 0.871 12 Q CB 1.088 29.714 28.738 -0.186 0.000 0.990 12 Q HN 0.636 nan 8.270 nan 0.000 0.554 13 T N -1.244 112.837 114.554 -0.789 0.000 2.787 13 T HA 0.597 4.947 4.350 0.000 0.000 0.297 13 T C -1.757 172.530 174.700 -0.690 0.000 1.221 13 T CA -0.392 61.302 62.100 -0.677 0.000 1.006 13 T CB 1.408 70.129 68.868 -0.245 0.000 1.328 13 T HN 0.214 nan 8.240 nan 0.000 0.509 14 A N 3.483 126.149 122.820 -0.256 0.000 2.524 14 A HA 0.534 4.854 4.320 0.000 0.000 0.250 14 A C -1.974 175.616 177.584 0.010 0.000 1.078 14 A CA -0.650 51.345 52.037 -0.071 0.000 0.761 14 A CB -0.598 18.411 19.000 0.014 0.000 1.012 14 A HN 0.623 nan 8.150 nan 0.000 0.500 15 P HA 0.207 nan 4.420 nan 0.000 0.274 15 P C -0.052 177.380 177.300 0.221 0.000 1.246 15 P CA -0.491 62.725 63.100 0.194 0.000 0.795 15 P CB 0.349 32.222 31.700 0.289 0.000 1.006 16 F N 1.444 121.464 119.950 0.117 0.000 2.635 16 F HA -0.002 4.525 4.527 0.000 0.000 0.379 16 F C 0.302 176.203 175.800 0.169 0.000 1.094 16 F CA 0.834 58.909 58.000 0.126 0.000 1.300 16 F CB 0.091 39.144 39.000 0.089 0.000 1.035 16 F HN 0.168 nan 8.300 nan 0.000 0.581 17 D N 3.985 123.931 120.400 -0.756 0.000 2.620 17 D HA 0.124 4.764 4.640 0.000 0.000 0.252 17 D C 0.585 176.417 176.300 -0.779 0.000 1.207 17 D CA 0.058 53.822 54.000 -0.393 0.000 0.884 17 D CB 1.843 42.691 40.800 0.081 0.000 1.262 17 D HN 0.575 nan 8.370 nan 0.000 0.552 18 S N 3.771 119.169 115.700 -0.503 0.000 2.442 18 S HA -0.137 4.333 4.470 0.000 0.000 0.236 18 S C 1.560 176.023 174.600 -0.228 0.000 1.007 18 S CA 0.555 58.621 58.200 -0.224 0.000 0.965 18 S CB -0.083 63.172 63.200 0.092 0.000 0.773 18 S HN 0.513 nan 8.310 nan 0.000 0.504 19 R N -0.030 120.247 120.500 -0.372 0.000 2.241 19 R HA 0.098 4.438 4.340 0.000 0.000 0.224 19 R C -0.351 175.445 176.300 -0.839 0.000 1.101 19 R CA 0.952 56.657 56.100 -0.659 0.000 0.995 19 R CB -0.226 29.483 30.300 -0.986 0.000 0.870 19 R HN 0.569 nan 8.270 nan 0.000 0.463 20 F N -0.498 119.403 119.950 -0.081 0.000 2.708 20 F HA 0.269 4.796 4.527 0.000 0.000 0.344 20 F C -1.877 173.881 175.800 -0.071 0.000 1.447 20 F CA -1.652 56.325 58.000 -0.038 0.000 1.140 20 F CB 1.722 40.719 39.000 -0.004 0.000 1.657 20 F HN -0.165 nan 8.300 nan 0.000 0.598 21 P HA 0.052 nan 4.420 nan 0.000 0.245 21 P C -0.264 177.174 177.300 0.230 0.000 1.206 21 P CA 0.651 63.876 63.100 0.208 0.000 0.781 21 P CB 0.509 32.358 31.700 0.247 0.000 0.994 22 N N -0.291 118.517 118.700 0.179 0.000 2.563 22 N HA 0.166 4.906 4.740 0.000 0.000 0.288 22 N C 1.229 176.818 175.510 0.132 0.000 1.246 22 N CA -0.621 52.517 53.050 0.146 0.000 0.946 22 N CB 0.643 39.205 38.487 0.125 0.000 1.213 22 N HN -0.097 nan 8.380 nan 0.000 0.578 23 Q N -0.188 119.675 119.800 0.105 0.000 2.170 23 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 23 Q C -0.108 175.944 176.000 0.086 0.000 0.976 23 Q CA 0.960 56.816 55.803 0.088 0.000 0.858 23 Q CB -0.020 28.760 28.738 0.070 0.000 0.907 23 Q HN 0.349 nan 8.270 nan 0.000 0.433 24 N N 0.820 119.577 118.700 0.096 0.000 2.406 24 N HA -0.021 4.719 4.740 0.000 0.000 0.251 24 N C -0.159 175.418 175.510 0.111 0.000 1.069 24 N CA 0.301 53.411 53.050 0.100 0.000 0.947 24 N CB 0.911 39.456 38.487 0.098 0.000 1.111 24 N HN 0.024 nan 8.380 nan 0.000 0.497 25 Q N 2.012 121.869 119.800 0.094 0.000 2.194 25 Q HA 0.116 4.456 4.340 0.000 0.000 0.214 25 Q C 0.855 176.896 176.000 0.069 0.000 0.838 25 Q CA 0.078 55.916 55.803 0.059 0.000 0.972 25 Q CB 0.326 29.086 28.738 0.035 0.000 1.131 25 Q HN 0.620 nan 8.270 nan 0.000 0.498 26 T N 0.766 115.414 114.554 0.156 0.000 2.684 26 T HA -0.196 4.154 4.350 0.000 0.000 0.267 26 T C 1.813 176.657 174.700 0.240 0.000 1.036 26 T CA 1.546 63.825 62.100 0.298 0.000 1.148 26 T CB -0.014 69.009 68.868 0.259 0.000 0.863 26 T HN 0.275 nan 8.240 nan 0.000 0.436 27 R N 0.978 121.542 120.500 0.107 0.000 2.189 27 R HA -0.028 4.312 4.340 0.000 0.000 0.223 27 R C 2.386 178.509 176.300 -0.296 0.000 1.092 27 R CA 0.871 57.021 56.100 0.084 0.000 0.989 27 R CB -0.180 30.229 30.300 0.182 0.000 0.876 27 R HN 0.208 nan 8.270 nan 0.000 0.457 28 N N 0.445 118.737 118.700 -0.680 0.000 2.084 28 N HA -0.188 4.552 4.740 0.000 0.000 0.190 28 N C 1.833 177.236 175.510 -0.179 0.000 1.030 28 N CA 1.518 54.005 53.050 -0.940 0.000 0.849 28 N CB -0.622 37.499 38.487 -0.610 0.000 1.012 28 N HN 0.364 nan 8.380 nan 0.000 0.423 29 c N 0.574 119.217 118.600 0.071 0.000 2.429 29 c HA -0.065 4.505 4.570 0.000 0.000 0.277 29 c C 2.592 176.958 174.090 0.460 0.000 1.262 29 c CA 0.727 57.242 56.329 0.311 0.000 1.733 29 c CB -1.823 40.920 42.510 0.388 0.000 2.010 29 c HN 0.657 nan 8.230 nan 0.000 0.483 30 W N 0.974 122.401 121.300 0.210 0.000 2.354 30 W HA -0.184 4.476 4.660 0.000 0.000 0.315 30 W C 2.453 179.010 176.519 0.064 0.000 1.206 30 W CA 1.793 59.180 57.345 0.070 0.000 1.290 30 W CB -0.754 28.700 29.460 -0.011 0.000 1.152 30 W HN 0.425 nan 8.180 nan 0.000 0.489 31 Q N 1.112 120.935 119.800 0.037 0.000 2.096 31 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 31 Q C 1.879 177.859 176.000 -0.033 0.000 0.982 31 Q CA 2.139 57.905 55.803 -0.061 0.000 0.850 31 Q CB -0.888 27.950 28.738 0.166 0.000 0.901 31 Q HN 0.220 nan 8.270 nan 0.000 0.422 32 N N -0.978 117.789 118.700 0.111 0.000 2.244 32 N HA -0.162 4.578 4.740 0.000 0.000 0.183 32 N C 1.462 177.083 175.510 0.186 0.000 1.016 32 N CA 1.141 54.318 53.050 0.212 0.000 0.866 32 N CB -0.255 38.413 38.487 0.303 0.000 0.980 32 N HN 0.374 nan 8.380 nan 0.000 0.430 33 Y N 1.608 121.898 120.300 -0.016 0.000 2.200 33 Y HA -0.018 4.532 4.550 0.000 0.000 0.290 33 Y C 2.240 178.014 175.900 -0.210 0.000 1.137 33 Y CA 1.118 59.077 58.100 -0.236 0.000 1.163 33 Y CB -0.219 38.145 38.460 -0.159 0.000 0.988 33 Y HN -0.061 nan 8.280 nan 0.000 0.518 34 L N -0.450 120.618 121.223 -0.259 0.000 2.072 34 L HA -0.177 4.163 4.340 0.000 0.000 0.205 34 L C 2.034 178.716 176.870 -0.313 0.000 1.079 34 L CA 1.289 55.909 54.840 -0.365 0.000 0.752 34 L CB -0.535 41.197 42.059 -0.544 0.000 0.906 34 L HN 0.138 nan 8.230 nan 0.000 0.436 35 D N -0.101 120.099 120.400 -0.333 0.000 2.104 35 D HA -0.256 4.384 4.640 0.000 0.000 0.194 35 D C 1.868 177.859 176.300 -0.515 0.000 0.994 35 D CA 1.370 55.047 54.000 -0.538 0.000 0.830 35 D CB -0.264 40.026 40.800 -0.851 0.000 0.959 35 D HN 0.209 nan 8.370 nan 0.000 0.452 36 F N 0.605 120.309 119.950 -0.409 0.000 2.171 36 F HA -0.164 4.363 4.527 0.000 0.000 0.300 36 F C 2.142 177.686 175.800 -0.426 0.000 1.090 36 F CA 1.648 59.480 58.000 -0.279 0.000 1.293 36 F CB -0.213 38.674 39.000 -0.189 0.000 1.013 36 F HN 0.054 nan 8.300 nan 0.000 0.486 37 H N -0.927 117.888 119.070 -0.426 0.000 2.448 37 H HA 0.130 4.686 4.556 0.000 0.000 0.292 37 H C 2.260 177.349 175.328 -0.398 0.000 1.035 37 H CA 1.022 56.774 56.048 -0.492 0.000 1.349 37 H CB -0.043 29.421 29.762 -0.496 0.000 1.425 37 H HN 0.130 nan 8.280 nan 0.000 0.539 38 R N -0.306 120.041 120.500 -0.254 0.000 2.073 38 R HA -0.137 4.203 4.340 0.000 0.000 0.234 38 R C 2.483 178.648 176.300 -0.226 0.000 1.134 38 R CA 1.359 57.334 56.100 -0.208 0.000 0.952 38 R CB -0.706 29.476 30.300 -0.195 0.000 0.850 38 R HN 0.358 nan 8.270 nan 0.000 0.433 39 c N 1.054 119.481 118.600 -0.290 0.000 2.455 39 c HA -0.147 4.423 4.570 0.000 0.000 0.281 39 c C 2.532 176.459 174.090 -0.272 0.000 1.237 39 c CA 1.330 57.523 56.329 -0.227 0.000 1.726 39 c CB -0.861 41.560 42.510 -0.148 0.000 2.068 39 c HN 0.592 nan 8.230 nan 0.000 0.466 40 E N 0.525 120.435 120.200 -0.483 0.000 2.187 40 E HA -0.349 4.001 4.350 0.000 0.000 0.199 40 E C 2.041 178.494 176.600 -0.245 0.000 1.004 40 E CA 2.107 58.239 56.400 -0.447 0.000 0.813 40 E CB -0.155 29.085 29.700 -0.767 0.000 0.736 40 E HN 0.860 nan 8.360 nan 0.000 0.468 41 K N -0.509 119.767 120.400 -0.205 0.000 2.211 41 K HA 0.145 4.465 4.320 0.000 0.000 0.201 41 K C 2.026 178.568 176.600 -0.097 0.000 1.052 41 K CA 0.854 57.066 56.287 -0.125 0.000 0.973 41 K CB -0.110 32.328 32.500 -0.103 0.000 0.766 41 K HN 0.083 nan 8.250 nan 0.000 0.466 42 A N 1.389 124.148 122.820 -0.103 0.000 1.940 42 A HA -0.112 4.208 4.320 0.000 0.000 0.219 42 A C 2.091 179.637 177.584 -0.063 0.000 1.176 42 A CA 1.593 53.586 52.037 -0.074 0.000 0.631 42 A CB -0.479 18.479 19.000 -0.070 0.000 0.814 42 A HN 0.308 nan 8.150 nan 0.000 0.446 43 M N -0.396 119.158 119.600 -0.077 0.000 2.074 43 M HA -0.072 4.408 4.480 0.000 0.000 0.258 43 M C 2.230 178.499 176.300 -0.051 0.000 1.083 43 M CA 2.196 57.461 55.300 -0.058 0.000 1.128 43 M CB -2.251 30.311 32.600 -0.063 0.000 1.301 43 M HN 0.438 nan 8.290 nan 0.000 0.417 44 T N 1.157 115.673 114.554 -0.062 0.000 2.802 44 T HA -0.113 4.237 4.350 0.000 0.000 0.269 44 T C 1.697 176.375 174.700 -0.037 0.000 1.062 44 T CA 1.280 63.352 62.100 -0.046 0.000 1.133 44 T CB -0.726 68.113 68.868 -0.050 0.000 0.852 44 T HN 0.448 nan 8.240 nan 0.000 0.485 45 A N 3.189 125.985 122.820 -0.041 0.000 2.603 45 A HA -0.093 4.227 4.320 0.000 0.000 0.179 45 A C 2.058 179.627 177.584 -0.025 0.000 1.156 45 A CA 1.030 53.048 52.037 -0.031 0.000 0.871 45 A CB -0.458 18.522 19.000 -0.033 0.000 0.884 45 A HN 0.353 nan 8.150 nan 0.000 0.553 46 K N 0.350 120.736 120.400 -0.024 0.000 2.588 46 K HA -0.064 4.256 4.320 0.000 0.000 0.196 46 K C 0.882 177.472 176.600 -0.017 0.000 1.044 46 K CA 0.909 57.185 56.287 -0.019 0.000 0.934 46 K CB -1.799 30.690 32.500 -0.018 0.000 0.773 46 K HN 1.610 nan 8.250 nan 0.000 0.489 47 G N 0.838 109.627 108.800 -0.019 0.000 2.587 47 G HA2 -0.106 3.854 3.960 0.000 0.000 0.274 47 G HA3 -0.106 3.854 3.960 0.000 0.000 0.274 47 G C 0.153 175.045 174.900 -0.014 0.000 1.046 47 G CA 0.060 45.151 45.100 -0.015 0.000 1.308 47 G HN 0.652 nan 8.290 nan 0.000 0.529 48 G N -0.162 108.628 108.800 -0.017 0.000 3.015 48 G HA2 0.709 4.669 3.960 0.000 0.000 0.281 48 G HA3 0.709 4.669 3.960 0.000 0.000 0.281 48 G C -1.156 173.736 174.900 -0.014 0.000 1.386 48 G CA 0.008 45.099 45.100 -0.014 0.000 0.959 48 G HN 0.560 nan 8.290 nan 0.000 0.522 49 D N -0.896 119.499 120.400 -0.009 0.000 2.198 49 D HA 0.335 4.975 4.640 0.000 0.000 0.245 49 D C 1.177 177.474 176.300 -0.005 0.000 1.079 49 D CA -0.524 53.473 54.000 -0.005 0.000 0.854 49 D CB 1.944 42.745 40.800 0.002 0.000 1.148 49 D HN -0.002 nan 8.370 nan 0.000 0.456 50 V N 3.026 122.937 119.914 -0.006 0.000 3.141 50 V HA -0.150 3.970 4.120 0.000 0.000 0.265 50 V C 2.289 178.408 176.094 0.042 0.000 1.126 50 V CA 1.652 63.947 62.300 -0.008 0.000 1.141 50 V CB -0.786 31.027 31.823 -0.017 0.000 0.743 50 V HN 0.749 nan 8.190 nan 0.000 0.492 51 S N 1.214 116.938 115.700 0.039 0.000 2.440 51 S HA -0.180 4.290 4.470 0.000 0.000 0.238 51 S C 2.007 176.641 174.600 0.056 0.000 1.010 51 S CA 1.649 59.880 58.200 0.050 0.000 0.972 51 S CB -0.773 62.445 63.200 0.030 0.000 0.774 51 S HN 0.657 nan 8.310 nan 0.000 0.501 52 V N -0.381 119.559 119.914 0.044 0.000 2.626 52 V HA -0.051 4.069 4.120 0.000 0.000 0.252 52 V C 2.156 178.305 176.094 0.092 0.000 1.067 52 V CA 1.220 63.548 62.300 0.047 0.000 1.081 52 V CB -1.889 29.953 31.823 0.031 0.000 0.686 52 V HN 0.691 nan 8.190 nan 0.000 0.468 53 c N 0.507 119.183 118.600 0.128 0.000 2.573 53 c HA 0.202 4.772 4.570 0.000 0.000 0.273 53 c C 2.352 176.665 174.090 0.373 0.000 1.346 53 c CA 0.459 56.948 56.329 0.267 0.000 1.702 53 c CB -1.234 41.317 42.510 0.069 0.000 1.751 53 c HN 0.697 nan 8.230 nan 0.000 0.583 54 E N 1.335 121.660 120.200 0.208 0.000 2.085 54 E HA -0.192 4.158 4.350 0.000 0.000 0.194 54 E C 1.963 178.590 176.600 0.045 0.000 0.994 54 E CA 1.363 57.837 56.400 0.123 0.000 0.801 54 E CB -0.411 29.316 29.700 0.044 0.000 0.743 54 E HN 0.758 nan 8.360 nan 0.000 0.453 55 W N 0.500 121.703 121.300 -0.161 0.000 2.317 55 W HA -0.313 4.347 4.660 0.000 0.000 0.318 55 W C 1.533 177.947 176.519 -0.175 0.000 1.227 55 W CA 1.962 59.156 57.345 -0.250 0.000 1.269 55 W CB -0.888 28.363 29.460 -0.347 0.000 1.155 55 W HN 0.210 nan 8.180 nan 0.000 0.484 56 Y N 0.255 120.659 120.300 0.175 0.000 2.241 56 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 56 Y C 2.900 178.788 175.900 -0.021 0.000 1.166 56 Y CA 2.069 60.242 58.100 0.121 0.000 1.203 56 Y CB -0.883 37.768 38.460 0.318 0.000 0.977 56 Y HN -0.042 nan 8.280 nan 0.000 0.529 57 R N 0.206 120.669 120.500 -0.062 0.000 2.115 57 R HA -0.090 4.250 4.340 0.000 0.000 0.226 57 R C 2.183 178.038 176.300 -0.742 0.000 1.100 57 R CA 0.661 56.367 56.100 -0.656 0.000 0.980 57 R CB 0.116 29.848 30.300 -0.947 0.000 0.875 57 R HN 0.142 nan 8.270 nan 0.000 0.445 58 R N 0.060 120.183 120.500 -0.629 0.000 2.062 58 R HA -0.026 4.314 4.340 0.000 0.000 0.229 58 R C 2.287 178.203 176.300 -0.640 0.000 1.128 58 R CA 0.952 56.574 56.100 -0.796 0.000 0.960 58 R CB -0.964 28.578 30.300 -1.264 0.000 0.855 58 R HN 0.107 nan 8.270 nan 0.000 0.432 59 V N 1.679 121.223 119.914 -0.618 0.000 2.252 59 V HA -0.308 3.812 4.120 0.000 0.000 0.249 59 V C 2.369 178.409 176.094 -0.090 0.000 1.056 59 V CA 2.260 64.379 62.300 -0.303 0.000 1.022 59 V CB -0.878 30.753 31.823 -0.321 0.000 0.641 59 V HN 0.379 nan 8.190 nan 0.000 0.445 60 Y N 0.715 120.981 120.300 -0.056 0.000 2.274 60 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 60 Y C 2.284 178.204 175.900 0.033 0.000 1.145 60 Y CA 1.355 59.496 58.100 0.067 0.000 1.203 60 Y CB -0.628 37.955 38.460 0.205 0.000 0.984 60 Y HN 0.048 nan 8.280 nan 0.000 0.533 61 K N 0.442 120.503 120.400 -0.566 0.000 2.057 61 K HA -0.101 4.219 4.320 0.000 0.000 0.206 61 K C 2.315 178.812 176.600 -0.171 0.000 1.050 61 K CA 1.313 57.335 56.287 -0.442 0.000 0.935 61 K CB -0.303 31.883 32.500 -0.523 0.000 0.715 61 K HN 0.380 nan 8.250 nan 0.000 0.439 62 S N 1.433 117.056 115.700 -0.128 0.000 2.370 62 S HA -0.085 4.385 4.470 0.000 0.000 0.226 62 S C 1.998 176.577 174.600 -0.035 0.000 1.033 62 S CA 1.154 59.331 58.200 -0.038 0.000 1.011 62 S CB -0.097 63.126 63.200 0.039 0.000 0.852 62 S HN 0.198 nan 8.310 nan 0.000 0.457 63 L N 0.121 121.339 121.223 -0.008 0.000 2.221 63 L HA 0.132 4.472 4.340 0.000 0.000 0.202 63 L C 0.621 177.465 176.870 -0.045 0.000 1.074 63 L CA 0.016 54.852 54.840 -0.007 0.000 0.795 63 L CB -0.325 41.756 42.059 0.036 0.000 0.960 63 L HN 0.246 nan 8.230 nan 0.000 0.458 64 c N 1.389 120.007 118.600 0.030 0.000 2.585 64 c HA 0.302 4.872 4.570 0.000 0.000 0.406 64 c C -1.783 172.171 174.090 -0.227 0.000 1.312 64 c CA -1.407 54.896 56.329 -0.044 0.000 1.924 64 c CB -0.144 42.507 42.510 0.234 0.000 2.578 64 c HN 0.092 nan 8.230 nan 0.000 0.580 65 P HA 0.085 nan 4.420 nan 0.000 0.264 65 P C 0.864 177.993 177.300 -0.285 0.000 1.183 65 P CA 0.302 63.080 63.100 -0.535 0.000 0.763 65 P CB 0.367 31.431 31.700 -1.060 0.000 0.807 66 I N 1.527 121.999 120.570 -0.163 0.000 2.194 66 I HA -0.326 3.844 4.170 0.000 0.000 0.246 66 I C 2.113 178.197 176.117 -0.055 0.000 1.093 66 I CA 2.179 63.438 61.300 -0.069 0.000 1.355 66 I CB -0.531 37.438 38.000 -0.051 0.000 1.046 66 I HN 0.416 nan 8.210 nan 0.000 0.413 67 S N -0.400 115.262 115.700 -0.063 0.000 2.423 67 S HA -0.161 4.309 4.470 0.000 0.000 0.231 67 S C 1.603 176.197 174.600 -0.010 0.000 1.014 67 S CA 0.481 58.676 58.200 -0.008 0.000 0.965 67 S CB -0.594 62.628 63.200 0.037 0.000 0.785 67 S HN 0.446 nan 8.310 nan 0.000 0.495 68 W N 1.863 122.912 121.300 -0.419 0.000 2.407 68 W HA 0.179 4.839 4.660 0.000 0.000 0.305 68 W C 2.529 178.443 176.519 -1.009 0.000 1.196 68 W CA -0.496 56.322 57.345 -0.878 0.000 1.311 68 W CB -1.353 27.478 29.460 -1.050 0.000 1.135 68 W HN 0.135 nan 8.180 nan 0.000 0.514 69 V N 0.015 119.753 119.914 -0.293 0.000 2.287 69 V HA -0.334 3.786 4.120 0.000 0.000 0.248 69 V C 2.479 178.617 176.094 0.073 0.000 1.053 69 V CA 2.328 64.622 62.300 -0.010 0.000 1.027 69 V CB -1.521 30.466 31.823 0.272 0.000 0.646 69 V HN 0.233 nan 8.190 nan 0.000 0.447 70 S N -0.659 115.061 115.700 0.033 0.000 2.370 70 S HA -0.244 4.226 4.470 0.000 0.000 0.226 70 S C 2.081 176.707 174.600 0.044 0.000 1.033 70 S CA 2.445 60.676 58.200 0.053 0.000 1.011 70 S CB -0.402 62.812 63.200 0.024 0.000 0.852 70 S HN 0.708 nan 8.310 nan 0.000 0.457 71 T N 0.919 115.455 114.554 -0.030 0.000 2.777 71 T HA -0.063 4.287 4.350 0.000 0.000 0.266 71 T C 1.354 176.149 174.700 0.159 0.000 1.040 71 T CA 1.229 63.329 62.100 0.001 0.000 1.141 71 T CB -0.326 68.466 68.868 -0.127 0.000 0.868 71 T HN 0.535 nan 8.240 nan 0.000 0.444 72 W N 1.975 123.297 121.300 0.036 0.000 2.381 72 W HA 0.007 4.667 4.660 0.000 0.000 0.301 72 W C 1.991 178.523 176.519 0.021 0.000 1.205 72 W CA 0.226 57.607 57.345 0.060 0.000 1.285 72 W CB -1.184 28.136 29.460 -0.234 0.000 1.133 72 W HN 0.306 nan 8.180 nan 0.000 0.521 73 D N 0.265 120.817 120.400 0.254 0.000 2.097 73 D HA -0.160 4.480 4.640 0.000 0.000 0.195 73 D C 1.573 177.932 176.300 0.099 0.000 0.989 73 D CA 1.666 55.752 54.000 0.143 0.000 0.827 73 D CB -0.589 40.311 40.800 0.168 0.000 0.966 73 D HN 0.023 nan 8.370 nan 0.000 0.456 74 D N 0.345 120.813 120.400 0.113 0.000 2.104 74 D HA -0.123 4.517 4.640 0.000 0.000 0.194 74 D C 2.175 178.540 176.300 0.108 0.000 0.994 74 D CA 0.856 54.911 54.000 0.092 0.000 0.830 74 D CB -0.175 40.673 40.800 0.081 0.000 0.959 74 D HN 0.215 nan 8.370 nan 0.000 0.452 75 R N 0.191 120.793 120.500 0.170 0.000 2.115 75 R HA 0.089 4.429 4.340 0.000 0.000 0.226 75 R C 2.402 178.813 176.300 0.186 0.000 1.100 75 R CA 0.490 56.712 56.100 0.203 0.000 0.980 75 R CB 0.008 30.493 30.300 0.309 0.000 0.875 75 R HN 0.142 nan 8.270 nan 0.000 0.445 76 R N 0.535 121.095 120.500 0.101 0.000 2.091 76 R HA -0.097 4.243 4.340 0.000 0.000 0.238 76 R C 2.343 178.654 176.300 0.018 0.000 1.136 76 R CA 1.502 57.592 56.100 -0.016 0.000 0.959 76 R CB -0.379 29.774 30.300 -0.245 0.000 0.856 76 R HN 0.204 nan 8.270 nan 0.000 0.437 77 A N 1.066 123.902 122.820 0.027 0.000 1.933 77 A HA -0.229 4.091 4.320 0.000 0.000 0.218 77 A C 1.988 179.597 177.584 0.041 0.000 1.175 77 A CA 1.640 53.695 52.037 0.030 0.000 0.628 77 A CB -0.407 18.614 19.000 0.036 0.000 0.814 77 A HN 0.459 nan 8.150 nan 0.000 0.444 78 E N -1.319 118.916 120.200 0.057 0.000 2.285 78 E HA 0.165 4.515 4.350 0.000 0.000 0.194 78 E C 1.129 177.762 176.600 0.055 0.000 0.997 78 E CA 0.762 57.194 56.400 0.054 0.000 0.845 78 E CB -0.192 29.545 29.700 0.062 0.000 0.782 78 E HN 0.757 nan 8.360 nan 0.000 0.491 79 G N 0.440 109.281 108.800 0.068 0.000 2.144 79 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 79 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 79 G C 0.723 175.675 174.900 0.086 0.000 0.988 79 G CA 0.645 45.786 45.100 0.068 0.000 0.659 79 G HN 0.413 nan 8.290 nan 0.000 0.522 80 T N -2.377 112.246 114.554 0.115 0.000 3.200 80 T HA 0.512 4.862 4.350 0.000 0.000 0.284 80 T C 0.418 175.202 174.700 0.141 0.000 1.009 80 T CA -0.278 61.880 62.100 0.097 0.000 0.907 80 T CB 0.174 69.086 68.868 0.073 0.000 1.120 80 T HN 0.727 nan 8.240 nan 0.000 0.534 81 F N 5.185 125.158 119.950 0.039 0.000 2.541 81 F HA 0.351 4.878 4.527 0.000 0.000 0.378 81 F C -1.092 174.733 175.800 0.041 0.000 1.068 81 F CA -2.230 55.801 58.000 0.051 0.000 1.199 81 F CB 1.238 40.263 39.000 0.042 0.000 1.091 81 F HN -0.041 nan 8.300 nan 0.000 0.555 82 P HA 0.129 nan 4.420 nan 0.000 0.240 82 P C 0.469 177.575 177.300 -0.324 0.000 1.190 82 P CA 0.276 63.187 63.100 -0.314 0.000 0.781 82 P CB 0.121 31.652 31.700 -0.282 0.000 0.931 83 G N 0.818 109.212 108.800 -0.677 0.000 2.503 83 G HA2 0.179 4.139 3.960 0.000 0.000 0.257 83 G HA3 0.179 4.139 3.960 0.000 0.000 0.257 83 G C -0.667 174.254 174.900 0.035 0.000 1.214 83 G CA -0.428 44.548 45.100 -0.206 0.000 0.839 83 G HN 0.071 nan 8.290 nan 0.000 0.559 84 K N 1.290 121.717 120.400 0.044 0.000 2.285 84 K HA 0.478 4.798 4.320 0.000 0.000 0.286 84 K C -0.324 176.294 176.600 0.029 0.000 1.072 84 K CA -0.286 56.027 56.287 0.043 0.000 0.913 84 K CB 0.358 32.865 32.500 0.013 0.000 1.067 84 K HN 0.383 nan 8.250 nan 0.000 0.479 85 I N 0.000 120.595 120.570 0.041 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 85 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494