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 2fo4_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.148 176.117 0.051 0.000 1.063 1 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 1 I CB 0.000 37.809 38.000 -0.319 0.000 1.214 2 Q N 5.832 125.689 119.800 0.095 0.000 2.798 2 Q HA 0.438 4.778 4.340 0.000 0.000 0.250 2 Q C -1.318 174.782 176.000 0.167 0.000 1.006 2 Q CA -0.254 55.650 55.803 0.168 0.000 0.759 2 Q CB 1.025 29.836 28.738 0.121 0.000 1.201 2 Q HN 0.437 nan 8.270 nan 0.000 0.486 3 K N 1.611 122.140 120.400 0.215 0.000 2.185 3 K HA 0.447 4.767 4.320 0.000 0.000 0.269 3 K C -0.588 176.063 176.600 0.084 0.000 0.987 3 K CA -0.620 55.753 56.287 0.144 0.000 0.865 3 K CB 1.527 34.113 32.500 0.143 0.000 1.090 3 K HN 0.391 nan 8.250 nan 0.000 0.450 4 T N 5.329 119.893 114.554 0.018 0.000 2.884 4 T HA 0.164 4.514 4.350 0.000 0.000 0.298 4 T C -2.091 172.545 174.700 -0.108 0.000 0.998 4 T CA -1.229 60.822 62.100 -0.082 0.000 1.124 4 T CB 0.589 69.438 68.868 -0.031 0.000 0.931 4 T HN 0.414 nan 8.240 nan 0.000 0.531 5 P HA 0.132 nan 4.420 nan 0.000 0.272 5 P C -0.945 176.279 177.300 -0.128 0.000 1.223 5 P CA -0.558 62.440 63.100 -0.170 0.000 0.784 5 P CB 0.700 32.158 31.700 -0.403 0.000 0.923 6 Q N 2.012 121.748 119.800 -0.107 0.000 2.333 6 Q HA 0.440 4.780 4.340 0.000 0.000 0.265 6 Q C -0.365 175.592 176.000 -0.070 0.000 0.989 6 Q CA -0.663 55.097 55.803 -0.071 0.000 0.842 6 Q CB 1.294 30.001 28.738 -0.051 0.000 1.262 6 Q HN 0.402 nan 8.270 nan 0.000 0.451 7 I N 2.355 122.898 120.570 -0.044 0.000 2.321 7 I HA 0.186 4.356 4.170 0.000 0.000 0.291 7 I C 0.106 176.261 176.117 0.063 0.000 0.998 7 I CA -0.020 61.269 61.300 -0.019 0.000 1.227 7 I CB 1.122 39.088 38.000 -0.057 0.000 1.368 7 I HN 0.296 nan 8.210 nan 0.000 0.466 8 Q N 4.903 124.795 119.800 0.153 0.000 2.331 8 Q HA 0.680 5.020 4.340 0.000 0.000 0.267 8 Q C -1.303 174.889 176.000 0.320 0.000 1.006 8 Q CA -0.728 55.239 55.803 0.273 0.000 0.818 8 Q CB 2.933 31.890 28.738 0.367 0.000 1.276 8 Q HN 0.402 nan 8.270 nan 0.000 0.450 9 V N 4.222 124.312 119.914 0.294 0.000 2.409 9 V HA 0.584 4.704 4.120 0.000 0.000 0.291 9 V C -1.131 175.180 176.094 0.362 0.000 1.020 9 V CA -0.646 61.754 62.300 0.167 0.000 0.848 9 V CB 0.344 32.258 31.823 0.152 0.000 0.990 9 V HN 0.706 nan 8.190 nan 0.000 0.430 10 Y N 1.805 122.161 120.300 0.093 0.000 2.638 10 Y HA 0.818 5.368 4.550 0.000 0.000 0.335 10 Y C -0.214 175.661 175.900 -0.042 0.000 1.155 10 Y CA -1.300 56.889 58.100 0.147 0.000 1.046 10 Y CB 1.212 39.740 38.460 0.114 0.000 1.303 10 Y HN 0.536 nan 8.280 nan 0.000 0.460 11 S N 0.415 116.243 115.700 0.213 0.000 2.681 11 S HA 0.539 5.009 4.470 0.000 0.000 0.299 11 S C 0.630 175.322 174.600 0.153 0.000 1.113 11 S CA -0.580 57.664 58.200 0.073 0.000 1.013 11 S CB 2.308 65.666 63.200 0.264 0.000 1.076 11 S HN 0.969 nan 8.310 nan 0.000 0.534 12 R N 0.783 121.311 120.500 0.047 0.000 2.062 12 R HA 0.082 4.422 4.340 0.000 0.000 0.229 12 R C 0.370 176.558 176.300 -0.188 0.000 1.128 12 R CA 1.480 57.520 56.100 -0.100 0.000 0.960 12 R CB -0.509 29.651 30.300 -0.235 0.000 0.855 12 R HN 0.815 nan 8.270 nan 0.000 0.432 13 H N -0.561 118.570 119.070 0.100 0.000 2.595 13 H HA 0.384 4.940 4.556 0.000 0.000 0.346 13 H C -2.241 173.160 175.328 0.122 0.000 1.181 13 H CA -2.697 53.401 56.048 0.082 0.000 1.242 13 H CB 1.178 30.965 29.762 0.042 0.000 1.652 13 H HN 0.019 nan 8.280 nan 0.000 0.548 14 P HA 0.029 nan 4.420 nan 0.000 0.267 14 P C -2.310 175.108 177.300 0.196 0.000 1.205 14 P CA -0.892 62.326 63.100 0.197 0.000 0.765 14 P CB -0.086 31.694 31.700 0.133 0.000 0.828 15 P HA 0.043 nan 4.420 nan 0.000 0.264 15 P C -0.676 176.697 177.300 0.122 0.000 1.193 15 P CA 0.548 63.788 63.100 0.234 0.000 0.763 15 P CB 0.778 32.741 31.700 0.439 0.000 0.810 16 E N 2.158 122.394 120.200 0.059 0.000 2.316 16 E HA 0.173 4.523 4.350 0.000 0.000 0.254 16 E C -0.557 176.044 176.600 0.002 0.000 0.902 16 E CA -0.795 55.620 56.400 0.025 0.000 0.801 16 E CB 0.797 30.497 29.700 -0.000 0.000 1.270 16 E HN 0.373 nan 8.360 nan 0.000 0.414 17 N N 1.740 120.455 118.700 0.026 0.000 2.223 17 N HA -0.073 4.667 4.740 0.000 0.000 0.271 17 N C 1.045 176.550 175.510 -0.009 0.000 1.315 17 N CA 1.737 54.799 53.050 0.020 0.000 0.835 17 N CB 0.972 39.482 38.487 0.039 0.000 1.066 17 N HN 0.964 nan 8.380 nan 0.000 0.486 18 G N 1.762 110.544 108.800 -0.030 0.000 2.308 18 G HA2 -0.290 3.670 3.960 0.000 0.000 0.221 18 G HA3 -0.290 3.670 3.960 0.000 0.000 0.221 18 G C 0.001 174.863 174.900 -0.063 0.000 1.032 18 G CA 0.411 45.489 45.100 -0.036 0.000 0.623 18 G HN 0.737 nan 8.290 nan 0.000 0.506 19 K N 1.499 121.851 120.400 -0.081 0.000 2.183 19 K HA 0.648 4.968 4.320 0.000 0.000 0.274 19 K C -2.778 173.733 176.600 -0.147 0.000 1.009 19 K CA -1.893 54.337 56.287 -0.095 0.000 0.888 19 K CB 1.933 34.383 32.500 -0.083 0.000 1.078 19 K HN 0.068 nan 8.250 nan 0.000 0.459 20 P HA -0.056 nan 4.420 nan 0.000 0.266 20 P C -0.882 176.334 177.300 -0.141 0.000 1.186 20 P CA 0.095 63.110 63.100 -0.143 0.000 0.767 20 P CB 0.426 32.086 31.700 -0.068 0.000 0.820 21 N N 1.238 119.833 118.700 -0.174 0.000 3.449 21 N HA 0.510 5.250 4.740 0.000 0.000 0.312 21 N C -1.686 173.914 175.510 0.151 0.000 1.582 21 N CA -0.457 52.578 53.050 -0.025 0.000 0.850 21 N CB 1.036 39.398 38.487 -0.208 0.000 1.822 21 N HN 0.131 nan 8.380 nan 0.000 0.577 22 I N 1.480 122.219 120.570 0.281 0.000 2.569 22 I HA 0.362 4.532 4.170 0.000 0.000 0.290 22 I C -1.037 175.060 176.117 -0.035 0.000 1.088 22 I CA -0.783 60.628 61.300 0.185 0.000 1.047 22 I CB 2.473 40.485 38.000 0.020 0.000 1.237 22 I HN 0.311 nan 8.210 nan 0.000 0.421 23 L N 7.194 128.131 121.223 -0.478 0.000 2.282 23 L HA 0.524 4.864 4.340 0.000 0.000 0.288 23 L C -0.658 175.871 176.870 -0.568 0.000 1.033 23 L CA 0.028 54.295 54.840 -0.955 0.000 0.807 23 L CB 0.838 41.888 42.059 -1.682 0.000 1.209 23 L HN 0.492 nan 8.230 nan 0.000 0.423 24 N N 3.516 121.834 118.700 -0.636 0.000 2.361 24 N HA 0.409 5.149 4.740 0.000 0.000 0.302 24 N C -1.499 173.634 175.510 -0.630 0.000 1.074 24 N CA -0.364 52.305 53.050 -0.636 0.000 0.850 24 N CB 2.079 39.971 38.487 -0.991 0.000 1.228 24 N HN 0.570 nan 8.380 nan 0.000 0.491 25 c N 3.513 121.923 118.600 -0.316 0.000 2.407 25 c HA 0.379 4.949 4.570 0.000 0.000 0.328 25 c C -1.127 173.007 174.090 0.072 0.000 1.137 25 c CA -0.663 55.584 56.329 -0.137 0.000 1.390 25 c CB -1.214 41.233 42.510 -0.105 0.000 1.989 25 c HN 0.655 nan 8.230 nan 0.000 0.432 26 Y N 5.578 125.893 120.300 0.025 0.000 2.385 26 Y HA 0.599 5.149 4.550 0.000 0.000 0.341 26 Y C -0.290 175.666 175.900 0.093 0.000 0.965 26 Y CA -0.527 57.658 58.100 0.143 0.000 1.180 26 Y CB 1.264 39.925 38.460 0.334 0.000 1.139 26 Y HN 0.520 nan 8.280 nan 0.000 0.502 27 V N 6.563 126.449 119.914 -0.047 0.000 2.350 27 V HA 0.474 4.594 4.120 0.000 0.000 0.276 27 V C 0.095 176.059 176.094 -0.216 0.000 1.028 27 V CA -0.337 61.856 62.300 -0.178 0.000 0.860 27 V CB 0.993 32.643 31.823 -0.288 0.000 0.990 27 V HN 0.858 nan 8.190 nan 0.000 0.453 28 T N 1.142 115.518 114.554 -0.296 0.000 2.907 28 T HA 0.571 4.921 4.350 0.000 0.000 0.290 28 T C -0.222 174.249 174.700 -0.382 0.000 1.066 28 T CA -0.660 61.064 62.100 -0.627 0.000 1.012 28 T CB 1.720 70.002 68.868 -0.977 0.000 1.184 28 T HN 0.588 nan 8.240 nan 0.000 0.522 29 Q N 0.147 119.494 119.800 -0.755 0.000 2.463 29 Q HA -0.152 4.188 4.340 0.000 0.000 0.299 29 Q C -0.907 175.092 176.000 -0.001 0.000 1.353 29 Q CA 0.573 56.218 55.803 -0.264 0.000 0.828 29 Q CB -2.154 26.501 28.738 -0.139 0.000 1.157 29 Q HN 0.686 nan 8.270 nan 0.000 0.436 30 F N -2.567 117.340 119.950 -0.071 0.000 2.579 30 F HA 0.905 5.432 4.527 0.000 0.000 0.324 30 F C -0.219 175.752 175.800 0.284 0.000 1.058 30 F CA -1.162 56.823 58.000 -0.026 0.000 0.944 30 F CB 1.668 40.509 39.000 -0.265 0.000 1.245 30 F HN 0.038 nan 8.300 nan 0.000 0.477 31 H N 1.137 120.420 119.070 0.355 0.000 3.123 31 H HA 0.323 4.879 4.556 -0.000 0.000 0.346 31 H C -3.141 172.444 175.328 0.428 0.000 1.138 31 H CA -1.418 54.853 56.048 0.372 0.000 1.273 31 H CB 3.198 33.108 29.762 0.247 0.000 1.926 31 H HN 0.523 nan 8.280 nan 0.000 0.524 32 P HA 0.090 nan 4.420 nan 0.000 0.273 32 P C -2.118 175.109 177.300 -0.122 0.000 1.250 32 P CA -0.969 62.152 63.100 0.036 0.000 0.793 32 P CB 0.782 32.520 31.700 0.065 0.000 1.011 33 P HA -0.168 nan 4.420 nan 0.000 0.220 33 P C 0.711 177.929 177.300 -0.137 0.000 1.148 33 P CA 1.297 63.940 63.100 -0.762 0.000 0.803 33 P CB -0.387 30.634 31.700 -1.132 0.000 0.782 34 H N 0.288 119.256 119.070 -0.169 0.000 3.046 34 H HA 0.304 4.860 4.556 0.000 0.000 0.303 34 H C -0.329 174.964 175.328 -0.058 0.000 1.002 34 H CA -0.100 55.883 56.048 -0.109 0.000 1.460 34 H CB -0.008 29.679 29.762 -0.125 0.000 1.493 34 H HN 0.041 nan 8.280 nan 0.000 0.559 35 I N 4.013 124.507 120.570 -0.128 0.000 3.004 35 I HA 0.225 4.395 4.170 0.000 0.000 0.305 35 I C -1.495 174.488 176.117 -0.224 0.000 1.312 35 I CA -0.728 60.428 61.300 -0.241 0.000 0.992 35 I CB 2.589 40.438 38.000 -0.252 0.000 1.282 35 I HN 0.659 nan 8.210 nan 0.000 0.449 36 E N 5.832 125.895 120.200 -0.229 0.000 2.216 36 E HA 0.568 4.918 4.350 0.000 0.000 0.260 36 E C -1.691 174.824 176.600 -0.142 0.000 0.880 36 E CA -0.527 55.781 56.400 -0.152 0.000 0.765 36 E CB 1.734 31.346 29.700 -0.147 0.000 1.174 36 E HN 0.411 nan 8.360 nan 0.000 0.417 37 I N 3.383 123.886 120.570 -0.111 0.000 2.465 37 I HA 0.340 4.510 4.170 0.000 0.000 0.291 37 I C -0.539 175.528 176.117 -0.083 0.000 1.014 37 I CA -0.658 60.576 61.300 -0.109 0.000 1.093 37 I CB 2.042 39.978 38.000 -0.107 0.000 1.267 37 I HN 0.431 nan 8.210 nan 0.000 0.431 38 Q N 6.680 126.429 119.800 -0.085 0.000 2.305 38 Q HA 0.577 4.917 4.340 0.000 0.000 0.271 38 Q C -1.683 174.273 176.000 -0.073 0.000 1.046 38 Q CA -0.730 55.031 55.803 -0.070 0.000 0.798 38 Q CB 2.394 31.095 28.738 -0.062 0.000 1.286 38 Q HN 0.623 nan 8.270 nan 0.000 0.435 39 M N 4.540 124.101 119.600 -0.064 0.000 2.238 39 M HA 0.465 4.945 4.480 0.000 0.000 0.350 39 M C -1.028 175.255 176.300 -0.028 0.000 1.138 39 M CA -0.507 54.758 55.300 -0.058 0.000 1.040 39 M CB 1.101 33.655 32.600 -0.076 0.000 1.639 39 M HN 0.456 nan 8.290 nan 0.000 0.451 40 L N 2.752 123.968 121.223 -0.013 0.000 2.342 40 L HA 0.640 4.980 4.340 0.000 0.000 0.271 40 L C -0.352 176.499 176.870 -0.031 0.000 1.008 40 L CA -0.825 54.008 54.840 -0.012 0.000 0.818 40 L CB 1.930 43.979 42.059 -0.017 0.000 1.296 40 L HN 0.613 nan 8.230 nan 0.000 0.427 41 K N 2.538 122.875 120.400 -0.104 0.000 2.502 41 K HA 0.286 4.606 4.320 0.000 0.000 0.254 41 K C -0.632 175.838 176.600 -0.216 0.000 0.947 41 K CA -0.508 55.578 56.287 -0.334 0.000 0.834 41 K CB 0.784 33.135 32.500 -0.248 0.000 1.112 41 K HN 0.661 nan 8.250 nan 0.000 0.427 42 N N 3.026 121.591 118.700 -0.225 0.000 2.725 42 N HA -0.197 4.543 4.740 0.000 0.000 0.251 42 N C 0.454 175.937 175.510 -0.045 0.000 1.031 42 N CA 1.525 54.514 53.050 -0.103 0.000 0.720 42 N CB -1.295 37.138 38.487 -0.091 0.000 0.930 42 N HN 1.110 nan 8.380 nan 0.000 0.543 43 G N -1.090 107.700 108.800 -0.016 0.000 2.155 43 G HA2 -0.374 3.586 3.960 0.000 0.000 0.257 43 G HA3 -0.374 3.586 3.960 0.000 0.000 0.257 43 G C 0.035 174.932 174.900 -0.006 0.000 0.983 43 G CA 1.054 46.161 45.100 0.012 0.000 0.676 43 G HN 0.700 nan 8.290 nan 0.000 0.528 44 K N 0.343 120.728 120.400 -0.025 0.000 2.259 44 K HA 0.498 4.818 4.320 0.000 0.000 0.252 44 K C 0.472 177.060 176.600 -0.020 0.000 0.936 44 K CA -0.949 55.326 56.287 -0.020 0.000 0.810 44 K CB 0.917 33.405 32.500 -0.020 0.000 1.143 44 K HN 0.132 nan 8.250 nan 0.000 0.427 45 K N 5.157 125.548 120.400 -0.016 0.000 2.447 45 K HA 0.047 4.367 4.320 0.000 0.000 0.281 45 K C -0.502 176.092 176.600 -0.010 0.000 1.031 45 K CA -0.052 56.225 56.287 -0.017 0.000 1.019 45 K CB 0.235 32.725 32.500 -0.018 0.000 0.918 45 K HN 0.503 nan 8.250 nan 0.000 0.476 46 I N 8.597 129.162 120.570 -0.008 0.000 2.396 46 I HA 0.058 4.228 4.170 0.000 0.000 0.289 46 I C -0.992 175.120 176.117 -0.008 0.000 1.056 46 I CA -1.924 59.379 61.300 0.005 0.000 1.365 46 I CB 0.980 38.990 38.000 0.017 0.000 1.407 46 I HN 0.750 nan 8.210 nan 0.000 0.509 47 P HA -0.214 nan 4.420 nan 0.000 0.207 47 P C 0.404 177.693 177.300 -0.018 0.000 0.993 47 P CA 0.682 63.777 63.100 -0.008 0.000 0.885 47 P CB 0.060 31.761 31.700 0.000 0.000 0.600 48 K N 1.274 121.666 120.400 -0.015 0.000 2.062 48 K HA 0.144 4.464 4.320 0.000 0.000 0.251 48 K C -0.732 175.838 176.600 -0.049 0.000 1.113 48 K CA 0.193 56.465 56.287 -0.026 0.000 1.096 48 K CB -1.241 31.251 32.500 -0.015 0.000 1.099 48 K HN -0.038 nan 8.250 nan 0.000 0.350 49 V N 3.341 123.213 119.914 -0.069 0.000 2.612 49 V HA 0.273 4.393 4.120 0.000 0.000 0.301 49 V C 0.238 176.234 176.094 -0.163 0.000 1.046 49 V CA -0.759 61.471 62.300 -0.116 0.000 0.946 49 V CB 1.754 33.517 31.823 -0.100 0.000 1.003 49 V HN 0.532 nan 8.190 nan 0.000 0.459 50 E N 3.685 123.700 120.200 -0.308 0.000 2.166 50 E HA 0.483 4.833 4.350 0.000 0.000 0.275 50 E C -1.087 175.298 176.600 -0.357 0.000 0.941 50 E CA -0.783 55.387 56.400 -0.383 0.000 0.784 50 E CB 1.675 31.005 29.700 -0.617 0.000 1.115 50 E HN 0.413 nan 8.360 nan 0.000 0.399 51 M N 2.294 121.807 119.600 -0.146 0.000 2.238 51 M HA 0.345 4.825 4.480 0.000 0.000 0.350 51 M C -0.096 176.230 176.300 0.043 0.000 1.138 51 M CA -0.453 54.828 55.300 -0.031 0.000 1.040 51 M CB 0.741 33.345 32.600 0.007 0.000 1.639 51 M HN 0.583 nan 8.290 nan 0.000 0.451 52 S N 0.445 116.224 115.700 0.132 0.000 2.752 52 S HA 0.602 5.072 4.470 0.000 0.000 0.284 52 S C -0.978 173.740 174.600 0.196 0.000 1.189 52 S CA -0.957 57.345 58.200 0.169 0.000 0.835 52 S CB 1.163 64.506 63.200 0.237 0.000 1.192 52 S HN 0.696 nan 8.310 nan 0.000 0.506 53 D N 0.171 120.669 120.400 0.163 0.000 2.704 53 D HA -0.122 4.518 4.640 0.000 0.000 0.232 53 D C -0.373 176.065 176.300 0.231 0.000 1.183 53 D CA 0.943 55.048 54.000 0.175 0.000 0.647 53 D CB -0.919 39.998 40.800 0.195 0.000 1.013 53 D HN 0.534 nan 8.370 nan 0.000 0.415 54 M N 1.415 121.129 119.600 0.190 0.000 2.162 54 M HA 0.367 4.847 4.480 0.000 0.000 0.356 54 M C 0.148 176.541 176.300 0.155 0.000 1.303 54 M CA 0.236 55.676 55.300 0.233 0.000 1.116 54 M CB 0.713 33.449 32.600 0.227 0.000 1.632 54 M HN 0.307 nan 8.290 nan 0.000 0.469 55 S N 5.078 120.884 115.700 0.175 0.000 2.703 55 S HA 0.843 5.313 4.470 0.000 0.000 0.273 55 S C -1.252 173.332 174.600 -0.027 0.000 1.178 55 S CA -0.849 57.279 58.200 -0.120 0.000 0.838 55 S CB 1.604 64.680 63.200 -0.205 0.000 1.178 55 S HN 0.672 nan 8.310 nan 0.000 0.494 56 F N 0.003 119.860 119.950 -0.154 0.000 2.613 56 F HA 0.869 5.396 4.527 0.000 0.000 0.310 56 F C 0.110 175.687 175.800 -0.372 0.000 1.085 56 F CA -0.704 57.137 58.000 -0.266 0.000 0.945 56 F CB 1.170 39.886 39.000 -0.474 0.000 1.298 56 F HN 0.844 nan 8.300 nan 0.000 0.455 57 S N 0.428 116.042 115.700 -0.143 0.000 2.694 57 S HA 0.310 4.780 4.470 0.000 0.000 0.278 57 S C 0.968 175.352 174.600 -0.360 0.000 1.152 57 S CA -0.310 57.726 58.200 -0.274 0.000 1.010 57 S CB 1.022 64.112 63.200 -0.184 0.000 1.104 57 S HN 0.915 nan 8.310 nan 0.000 0.547 58 K N 0.387 120.576 120.400 -0.350 0.000 2.209 58 K HA -0.153 4.168 4.320 0.000 0.000 0.204 58 K C 0.811 177.085 176.600 -0.544 0.000 1.048 58 K CA 1.724 57.737 56.287 -0.455 0.000 0.940 58 K CB -0.663 31.686 32.500 -0.252 0.000 0.729 58 K HN 0.731 nan 8.250 nan 0.000 0.451 59 D N -0.663 119.561 120.400 -0.295 0.000 2.328 59 D HA -0.121 4.519 4.640 0.000 0.000 0.221 59 D C -0.255 176.068 176.300 0.040 0.000 1.072 59 D CA -0.145 53.799 54.000 -0.094 0.000 0.850 59 D CB -0.416 40.391 40.800 0.012 0.000 0.922 59 D HN 0.530 nan 8.370 nan 0.000 0.516 60 W N -0.091 121.185 121.300 -0.039 0.000 2.046 60 W HA -0.240 4.420 4.660 -0.000 0.000 0.263 60 W C 0.126 176.549 176.519 -0.160 0.000 1.048 60 W CA 0.279 57.532 57.345 -0.153 0.000 0.474 60 W CB -2.575 26.761 29.460 -0.208 0.000 2.069 60 W HN -0.122 nan 8.180 nan 0.000 1.264 61 S N 0.698 116.473 115.700 0.125 0.000 2.572 61 S HA 0.412 4.882 4.470 0.000 0.000 0.279 61 S C -0.038 174.555 174.600 -0.010 0.000 1.341 61 S CA -0.382 57.896 58.200 0.129 0.000 1.043 61 S CB 0.464 63.744 63.200 0.134 0.000 0.887 61 S HN 0.053 nan 8.310 nan 0.000 0.516 62 F N 1.253 120.999 119.950 -0.339 0.000 2.377 62 F HA 0.483 5.010 4.527 0.000 0.000 0.328 62 F C -0.182 175.372 175.800 -0.409 0.000 1.094 62 F CA -0.354 57.367 58.000 -0.465 0.000 1.093 62 F CB 0.699 39.038 39.000 -1.103 0.000 1.214 62 F HN 0.409 nan 8.300 nan 0.000 0.518 63 Y N 2.577 122.917 120.300 0.066 0.000 2.421 63 Y HA 0.621 5.171 4.550 0.000 0.000 0.339 63 Y C -0.806 175.233 175.900 0.231 0.000 0.996 63 Y CA -1.225 56.924 58.100 0.083 0.000 1.046 63 Y CB 1.921 40.364 38.460 -0.030 0.000 1.226 63 Y HN 0.397 nan 8.280 nan 0.000 0.445 64 I N 3.634 124.411 120.570 0.344 0.000 2.802 64 I HA 0.619 4.789 4.170 0.000 0.000 0.298 64 I C -2.211 174.128 176.117 0.369 0.000 1.176 64 I CA -0.907 60.606 61.300 0.355 0.000 1.025 64 I CB 2.020 40.218 38.000 0.330 0.000 1.243 64 I HN 0.499 nan 8.210 nan 0.000 0.424 65 L N 6.927 128.378 121.223 0.380 0.000 2.346 65 L HA 0.963 5.303 4.340 0.000 0.000 0.276 65 L C -1.015 175.975 176.870 0.201 0.000 1.006 65 L CA -0.230 54.836 54.840 0.375 0.000 0.817 65 L CB 1.576 43.842 42.059 0.345 0.000 1.272 65 L HN 0.732 nan 8.230 nan 0.000 0.421 66 A N 3.339 126.232 122.820 0.122 0.000 2.330 66 A HA 0.786 5.106 4.320 0.000 0.000 0.313 66 A C -1.411 176.165 177.584 -0.014 0.000 1.124 66 A CA -0.304 51.729 52.037 -0.006 0.000 0.774 66 A CB 0.423 19.396 19.000 -0.044 0.000 1.198 66 A HN 1.031 nan 8.150 nan 0.000 0.465 67 H N -0.986 118.028 119.070 -0.093 0.000 3.016 67 H HA 0.888 5.444 4.556 0.000 0.000 0.362 67 H C -0.749 174.511 175.328 -0.113 0.000 1.233 67 H CA -0.230 55.731 56.048 -0.145 0.000 1.124 67 H CB 1.771 31.453 29.762 -0.134 0.000 1.850 67 H HN 0.605 nan 8.280 nan 0.000 0.549 68 T N 0.255 114.801 114.554 -0.014 0.000 2.885 68 T HA 0.255 4.605 4.350 0.000 0.000 0.322 68 T C -1.341 173.381 174.700 0.036 0.000 1.387 68 T CA -0.866 61.224 62.100 -0.017 0.000 1.041 68 T CB 1.432 70.260 68.868 -0.068 0.000 1.287 68 T HN 0.760 nan 8.240 nan 0.000 0.491 69 E N 1.949 122.198 120.200 0.081 0.000 2.373 69 E HA 0.537 4.887 4.350 0.000 0.000 0.267 69 E C -0.746 175.972 176.600 0.197 0.000 1.032 69 E CA -0.270 56.206 56.400 0.125 0.000 0.889 69 E CB 0.659 30.409 29.700 0.083 0.000 0.984 69 E HN 0.459 nan 8.360 nan 0.000 0.425 70 F N -1.428 118.452 119.950 -0.116 0.000 2.678 70 F HA 0.415 4.942 4.527 0.000 0.000 0.308 70 F C -1.378 174.354 175.800 -0.114 0.000 1.118 70 F CA -1.066 56.850 58.000 -0.140 0.000 0.959 70 F CB 1.297 40.085 39.000 -0.354 0.000 1.305 70 F HN 0.091 nan 8.300 nan 0.000 0.443 71 T N 4.749 119.094 114.554 -0.348 0.000 2.912 71 T HA 0.430 4.780 4.350 0.000 0.000 0.326 71 T C -2.775 171.735 174.700 -0.316 0.000 1.080 71 T CA -1.096 60.756 62.100 -0.414 0.000 1.000 71 T CB 1.114 69.892 68.868 -0.149 0.000 1.008 71 T HN 0.520 nan 8.240 nan 0.000 0.473 72 P HA 0.215 nan 4.420 nan 0.000 0.267 72 P C -0.461 176.900 177.300 0.103 0.000 1.200 72 P CA -0.058 63.025 63.100 -0.029 0.000 0.772 72 P CB 0.726 32.457 31.700 0.051 0.000 0.855 73 T N 1.143 115.834 114.554 0.229 0.000 2.916 73 T HA 0.131 4.481 4.350 0.000 0.000 0.292 73 T C 1.025 175.831 174.700 0.178 0.000 1.055 73 T CA -0.135 62.060 62.100 0.159 0.000 1.009 73 T CB 1.792 70.747 68.868 0.145 0.000 1.118 73 T HN 0.344 nan 8.240 nan 0.000 0.497 74 E N 0.765 121.033 120.200 0.113 0.000 2.338 74 E HA -0.086 4.264 4.350 0.000 0.000 0.197 74 E C 1.773 178.429 176.600 0.094 0.000 1.007 74 E CA 1.683 58.139 56.400 0.093 0.000 0.849 74 E CB 0.062 29.794 29.700 0.055 0.000 0.774 74 E HN 0.740 nan 8.360 nan 0.000 0.506 75 T N -3.058 111.557 114.554 0.101 0.000 2.971 75 T HA 0.147 4.497 4.350 0.000 0.000 0.252 75 T C 0.246 175.006 174.700 0.099 0.000 1.022 75 T CA -0.462 61.687 62.100 0.082 0.000 0.980 75 T CB 0.102 69.000 68.868 0.050 0.000 1.044 75 T HN -0.134 nan 8.240 nan 0.000 0.501 76 D N 3.788 124.278 120.400 0.149 0.000 2.382 76 D HA 0.331 4.971 4.640 0.000 0.000 0.245 76 D C 0.366 176.774 176.300 0.180 0.000 1.120 76 D CA 0.390 54.456 54.000 0.110 0.000 0.890 76 D CB 1.533 42.413 40.800 0.133 0.000 1.201 76 D HN 0.501 nan 8.370 nan 0.000 0.433 77 T N -0.767 113.799 114.554 0.020 0.000 2.888 77 T HA 0.620 4.970 4.350 0.000 0.000 0.284 77 T C -0.752 173.912 174.700 -0.060 0.000 1.017 77 T CA -0.746 61.442 62.100 0.147 0.000 1.022 77 T CB 0.892 69.822 68.868 0.104 0.000 1.013 77 T HN 0.190 nan 8.240 nan 0.000 0.465 78 Y N 0.201 120.700 120.300 0.331 0.000 2.499 78 Y HA 0.761 5.311 4.550 0.001 0.000 0.347 78 Y C 0.231 176.258 175.900 0.211 0.000 0.987 78 Y CA -0.872 57.338 58.100 0.183 0.000 1.044 78 Y CB 2.440 40.890 38.460 -0.017 0.000 1.245 78 Y HN 1.205 nan 8.280 nan 0.000 0.461 79 A N 0.673 123.606 122.820 0.188 0.000 2.606 79 A HA 0.692 5.012 4.320 0.000 0.000 0.293 79 A C -1.875 175.662 177.584 -0.080 0.000 1.082 79 A CA -0.735 51.302 52.037 0.000 0.000 0.685 79 A CB 1.268 20.138 19.000 -0.217 0.000 1.284 79 A HN 0.830 nan 8.150 nan 0.000 0.408 80 c N 1.299 119.809 118.600 -0.150 0.000 2.322 80 c HA 0.776 5.346 4.570 0.000 0.000 0.324 80 c C 0.004 173.997 174.090 -0.163 0.000 1.249 80 c CA -0.480 55.771 56.329 -0.131 0.000 1.453 80 c CB -0.019 42.428 42.510 -0.106 0.000 2.145 80 c HN 0.854 nan 8.230 nan 0.000 0.466 81 R N 5.091 125.509 120.500 -0.137 0.000 2.295 81 R HA 0.747 5.087 4.340 0.000 0.000 0.324 81 R C -1.496 174.733 176.300 -0.120 0.000 0.968 81 R CA -0.258 55.764 56.100 -0.130 0.000 0.837 81 R CB 1.138 31.375 30.300 -0.105 0.000 1.133 81 R HN 0.646 nan 8.270 nan 0.000 0.450 82 V N 4.611 124.449 119.914 -0.127 0.000 2.604 82 V HA 0.418 4.538 4.120 0.000 0.000 0.305 82 V C -0.581 175.439 176.094 -0.123 0.000 1.043 82 V CA -0.929 61.285 62.300 -0.143 0.000 0.888 82 V CB 2.050 33.761 31.823 -0.186 0.000 0.995 82 V HN 0.739 nan 8.190 nan 0.000 0.429 83 K N 3.971 124.293 120.400 -0.131 0.000 2.323 83 K HA 0.635 4.955 4.320 0.000 0.000 0.259 83 K C -1.005 175.530 176.600 -0.108 0.000 0.947 83 K CA -0.702 55.518 56.287 -0.112 0.000 0.819 83 K CB 1.687 34.112 32.500 -0.125 0.000 1.109 83 K HN 0.803 nan 8.250 nan 0.000 0.429 84 H N 1.896 120.857 119.070 -0.182 0.000 3.046 84 H HA 0.099 4.655 4.556 -0.000 0.000 0.363 84 H C -0.337 174.935 175.328 -0.093 0.000 1.203 84 H CA -0.408 55.538 56.048 -0.170 0.000 1.169 84 H CB 2.004 31.667 29.762 -0.165 0.000 1.851 84 H HN 0.618 nan 8.280 nan 0.000 0.546 85 D N 1.626 121.717 120.400 -0.514 0.000 2.228 85 D HA -0.156 4.484 4.640 0.000 0.000 0.203 85 D C 1.713 178.026 176.300 0.021 0.000 0.988 85 D CA 1.839 55.708 54.000 -0.219 0.000 0.864 85 D CB 0.089 40.739 40.800 -0.251 0.000 0.928 85 D HN 0.560 nan 8.370 nan 0.000 0.469 86 S N -0.857 115.029 115.700 0.310 0.000 2.555 86 S HA -0.006 4.464 4.470 0.000 0.000 0.230 86 S C 0.907 175.589 174.600 0.136 0.000 0.978 86 S CA 0.120 58.477 58.200 0.260 0.000 0.934 86 S CB -0.028 63.358 63.200 0.310 0.000 0.766 86 S HN 0.110 nan 8.310 nan 0.000 0.533 87 M N 0.193 119.857 119.600 0.108 0.000 2.395 87 M HA 0.613 5.093 4.480 0.000 0.000 0.307 87 M C 0.931 177.243 176.300 0.020 0.000 1.091 87 M CA -0.440 54.888 55.300 0.046 0.000 0.919 87 M CB 2.143 34.760 32.600 0.028 0.000 1.662 87 M HN 0.048 nan 8.290 nan 0.000 0.440 88 A N 1.551 124.379 122.820 0.012 0.000 1.841 88 A HA 0.026 4.346 4.320 0.000 0.000 0.214 88 A C 0.659 178.240 177.584 -0.005 0.000 1.195 88 A CA 1.338 53.377 52.037 0.003 0.000 0.611 88 A CB 0.005 19.008 19.000 0.005 0.000 0.835 88 A HN 0.758 nan 8.150 nan 0.000 0.443 89 E N -0.342 119.855 120.200 -0.005 0.000 2.221 89 E HA 0.484 4.834 4.350 0.000 0.000 0.268 89 E C -2.692 173.897 176.600 -0.019 0.000 0.933 89 E CA -2.575 53.818 56.400 -0.011 0.000 0.809 89 E CB 0.029 29.726 29.700 -0.006 0.000 1.190 89 E HN 0.073 nan 8.360 nan 0.000 0.406 90 P HA -0.006 nan 4.420 nan 0.000 0.265 90 P C -0.461 176.812 177.300 -0.045 0.000 1.187 90 P CA 0.384 63.457 63.100 -0.044 0.000 0.766 90 P CB 0.489 32.160 31.700 -0.047 0.000 0.820 91 K N 1.720 122.083 120.400 -0.062 0.000 2.206 91 K HA 0.465 4.785 4.320 0.000 0.000 0.264 91 K C -0.919 175.619 176.600 -0.104 0.000 0.967 91 K CA -0.369 55.877 56.287 -0.067 0.000 0.844 91 K CB 0.791 33.252 32.500 -0.064 0.000 1.099 91 K HN 0.323 nan 8.250 nan 0.000 0.441 92 T N 2.873 117.350 114.554 -0.128 0.000 2.812 92 T HA 0.339 4.689 4.350 0.000 0.000 0.282 92 T C -1.040 173.460 174.700 -0.332 0.000 0.990 92 T CA -0.595 61.357 62.100 -0.247 0.000 0.960 92 T CB 1.431 70.117 68.868 -0.304 0.000 0.948 92 T HN 0.270 nan 8.240 nan 0.000 0.438 93 V N 3.988 123.707 119.914 -0.325 0.000 2.513 93 V HA 0.474 4.594 4.120 0.000 0.000 0.299 93 V C -1.035 174.869 176.094 -0.317 0.000 1.035 93 V CA -0.889 61.274 62.300 -0.228 0.000 0.889 93 V CB 1.148 32.933 31.823 -0.064 0.000 0.988 93 V HN 0.778 nan 8.190 nan 0.000 0.440 94 Y N 1.845 122.199 120.300 0.090 0.000 2.352 94 Y HA 0.364 4.914 4.550 -0.000 0.000 0.326 94 Y C -0.089 175.934 175.900 0.206 0.000 1.166 94 Y CA -0.517 57.664 58.100 0.135 0.000 1.182 94 Y CB 1.022 39.539 38.460 0.095 0.000 1.216 94 Y HN 0.757 nan 8.280 nan 0.000 0.474 95 W N 4.783 126.212 121.300 0.216 0.000 2.356 95 W HA 0.192 4.852 4.660 -0.000 0.000 0.311 95 W C -0.588 176.029 176.519 0.163 0.000 1.328 95 W CA -0.803 56.632 57.345 0.150 0.000 1.251 95 W CB 0.380 29.915 29.460 0.124 0.000 1.280 95 W HN 0.394 nan 8.180 nan 0.000 0.524 96 D N 5.984 126.261 120.400 -0.204 0.000 2.443 96 D HA 0.172 4.812 4.640 0.000 0.000 0.221 96 D C 1.181 177.110 176.300 -0.619 0.000 1.097 96 D CA -0.191 53.618 54.000 -0.318 0.000 0.865 96 D CB 0.727 41.474 40.800 -0.089 0.000 1.034 96 D HN 0.579 nan 8.370 nan 0.000 0.511 97 R N 1.925 121.894 120.500 -0.885 0.000 2.120 97 R HA -0.076 4.264 4.340 0.000 0.000 0.234 97 R C 0.368 176.492 176.300 -0.293 0.000 1.123 97 R CA 0.923 56.559 56.100 -0.773 0.000 0.975 97 R CB 0.251 30.142 30.300 -0.680 0.000 0.866 97 R HN 0.399 nan 8.270 nan 0.000 0.446 98 D N 0.175 120.446 120.400 -0.215 0.000 2.325 98 D HA 0.025 4.665 4.640 0.000 0.000 0.225 98 D C 0.751 177.015 176.300 -0.060 0.000 1.096 98 D CA 0.110 54.048 54.000 -0.103 0.000 0.844 98 D CB 0.144 40.894 40.800 -0.084 0.000 0.925 98 D HN 0.207 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.567 119.600 -0.055 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 99 M CB 0.000 32.611 32.600 0.018 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411