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 3jtt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIQRTPKIQV YSRHPPENGK PNFLNcYVSG FHPSDIEVDL LKNGEKMGKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPNEKDEYA cRVNHVTLSG PRTVKWDRDM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 I N 0.456 121.025 120.570 -0.002 0.000 2.428 2 I HA 0.505 4.676 4.170 0.001 0.000 0.289 2 I C -1.039 175.109 176.117 0.052 0.000 1.019 2 I CA -0.377 60.933 61.300 0.016 0.000 1.351 2 I CB 1.519 39.517 38.000 -0.004 0.000 1.412 2 I HN 0.848 nan 8.210 nan 0.000 0.513 3 Q N 6.117 125.978 119.800 0.102 0.000 2.331 3 Q HA 0.513 4.854 4.340 0.001 0.000 0.267 3 Q C -1.080 175.041 176.000 0.202 0.000 1.006 3 Q CA -0.876 55.045 55.803 0.197 0.000 0.818 3 Q CB 2.633 31.494 28.738 0.206 0.000 1.276 3 Q HN 0.613 nan 8.270 nan 0.000 0.450 4 R N 1.048 121.700 120.500 0.254 0.000 2.486 4 R HA 0.400 4.740 4.340 0.001 0.000 0.286 4 R C 0.025 176.423 176.300 0.162 0.000 0.999 4 R CA -0.445 55.765 56.100 0.183 0.000 0.993 4 R CB 1.533 31.930 30.300 0.162 0.000 1.084 4 R HN 0.460 nan 8.270 nan 0.000 0.487 5 T N 2.997 117.613 114.554 0.104 0.000 2.882 5 T HA 0.314 4.665 4.350 0.001 0.000 0.287 5 T C -2.331 172.389 174.700 0.034 0.000 1.014 5 T CA -1.621 60.510 62.100 0.052 0.000 1.049 5 T CB 0.993 69.897 68.868 0.061 0.000 1.001 5 T HN 0.293 nan 8.240 nan 0.000 0.525 6 P HA 0.414 nan 4.420 nan 0.000 0.297 6 P C -1.175 176.139 177.300 0.024 0.000 1.319 6 P CA -0.666 62.423 63.100 -0.018 0.000 0.810 6 P CB 0.528 32.072 31.700 -0.261 0.000 0.947 7 K N 3.254 123.700 120.400 0.077 0.000 2.205 7 K HA 0.518 4.838 4.320 0.001 0.000 0.279 7 K C -0.043 176.586 176.600 0.048 0.000 1.027 7 K CA -0.292 56.031 56.287 0.060 0.000 0.932 7 K CB 0.694 33.236 32.500 0.071 0.000 1.032 7 K HN 0.424 nan 8.250 nan 0.000 0.466 8 I N 2.240 122.848 120.570 0.063 0.000 2.509 8 I HA 0.257 4.427 4.170 0.001 0.000 0.293 8 I C -0.530 175.680 176.117 0.155 0.000 1.020 8 I CA -0.826 60.525 61.300 0.086 0.000 1.088 8 I CB 1.912 39.943 38.000 0.052 0.000 1.267 8 I HN 0.403 nan 8.210 nan 0.000 0.430 9 Q N 4.864 124.813 119.800 0.248 0.000 2.323 9 Q HA 0.585 4.926 4.340 0.001 0.000 0.271 9 Q C -1.482 174.778 176.000 0.433 0.000 1.048 9 Q CA -0.794 55.211 55.803 0.337 0.000 0.792 9 Q CB 3.588 32.550 28.738 0.372 0.000 1.280 9 Q HN 0.432 nan 8.270 nan 0.000 0.441 10 V N 3.789 123.944 119.914 0.402 0.000 2.384 10 V HA 0.620 4.741 4.120 0.001 0.000 0.287 10 V C -0.924 175.494 176.094 0.541 0.000 1.020 10 V CA -0.624 61.878 62.300 0.337 0.000 0.850 10 V CB 0.143 32.127 31.823 0.269 0.000 0.987 10 V HN 0.761 nan 8.190 nan 0.000 0.436 11 Y N 1.720 122.085 120.300 0.108 0.000 2.788 11 Y HA 0.808 5.359 4.550 0.001 0.000 0.335 11 Y C -0.395 175.452 175.900 -0.089 0.000 1.287 11 Y CA -1.327 56.880 58.100 0.179 0.000 1.068 11 Y CB 1.000 39.575 38.460 0.192 0.000 1.340 11 Y HN 0.528 nan 8.280 nan 0.000 0.449 12 S N 0.429 116.236 115.700 0.178 0.000 2.537 12 S HA 0.476 4.946 4.470 0.001 0.000 0.301 12 S C 0.611 175.291 174.600 0.133 0.000 1.092 12 S CA -0.672 57.554 58.200 0.044 0.000 1.048 12 S CB 2.402 65.754 63.200 0.253 0.000 1.053 12 S HN 1.005 nan 8.310 nan 0.000 0.501 13 R N 0.809 121.328 120.500 0.032 0.000 2.080 13 R HA -0.097 4.244 4.340 0.001 0.000 0.236 13 R C 0.189 176.355 176.300 -0.223 0.000 1.137 13 R CA 1.455 57.475 56.100 -0.132 0.000 0.943 13 R CB -0.236 29.918 30.300 -0.243 0.000 0.846 13 R HN 0.783 nan 8.270 nan 0.000 0.431 14 H N -0.740 118.432 119.070 0.169 0.000 2.676 14 H HA 0.339 4.895 4.556 0.001 0.000 0.352 14 H C -2.279 173.152 175.328 0.171 0.000 1.193 14 H CA -2.702 53.430 56.048 0.140 0.000 1.243 14 H CB 0.974 30.803 29.762 0.113 0.000 1.751 14 H HN 0.043 nan 8.280 nan 0.000 0.567 15 P HA 0.003 nan 4.420 nan 0.000 0.265 15 P C -2.295 175.144 177.300 0.232 0.000 1.193 15 P CA -0.694 62.540 63.100 0.223 0.000 0.765 15 P CB -0.249 31.544 31.700 0.155 0.000 0.823 16 P HA 0.124 nan 4.420 nan 0.000 0.271 16 P C -0.663 176.735 177.300 0.164 0.000 1.216 16 P CA 0.315 63.593 63.100 0.296 0.000 0.776 16 P CB 0.831 32.807 31.700 0.459 0.000 0.881 17 E N 2.288 122.551 120.200 0.105 0.000 2.367 17 E HA 0.123 4.474 4.350 0.001 0.000 0.292 17 E C -0.858 175.755 176.600 0.021 0.000 0.900 17 E CA -0.640 55.793 56.400 0.055 0.000 0.807 17 E CB 0.702 30.423 29.700 0.034 0.000 1.337 17 E HN 0.271 nan 8.360 nan 0.000 0.394 18 N N 2.363 121.083 118.700 0.034 0.000 2.301 18 N HA 0.020 4.761 4.740 0.001 0.000 0.267 18 N C 0.947 176.453 175.510 -0.006 0.000 1.304 18 N CA 2.003 55.066 53.050 0.022 0.000 0.851 18 N CB 0.988 39.496 38.487 0.035 0.000 1.070 18 N HN 0.925 nan 8.380 nan 0.000 0.483 19 G N 1.448 110.231 108.800 -0.028 0.000 2.195 19 G HA2 -0.298 3.663 3.960 0.001 0.000 0.246 19 G HA3 -0.298 3.663 3.960 0.001 0.000 0.246 19 G C 0.214 175.078 174.900 -0.060 0.000 0.984 19 G CA 0.404 45.481 45.100 -0.037 0.000 0.633 19 G HN 0.641 nan 8.290 nan 0.000 0.525 20 K N 1.401 121.755 120.400 -0.078 0.000 2.265 20 K HA 0.579 4.900 4.320 0.001 0.000 0.267 20 K C -2.455 174.055 176.600 -0.149 0.000 0.994 20 K CA -2.276 53.958 56.287 -0.087 0.000 0.860 20 K CB 1.575 34.041 32.500 -0.057 0.000 1.099 20 K HN -0.027 nan 8.250 nan 0.000 0.448 21 P HA 0.028 nan 4.420 nan 0.000 0.265 21 P C -0.994 176.213 177.300 -0.154 0.000 1.187 21 P CA 0.046 63.037 63.100 -0.182 0.000 0.766 21 P CB 0.549 32.176 31.700 -0.121 0.000 0.820 22 N N 1.097 119.662 118.700 -0.226 0.000 3.308 22 N HA 0.455 5.195 4.740 0.001 0.000 0.276 22 N C -1.944 173.566 175.510 0.000 0.000 1.533 22 N CA -0.540 52.510 53.050 0.000 0.000 0.878 22 N CB 0.722 39.181 38.487 -0.047 0.000 1.566 22 N HN 0.074 nan 8.380 nan 0.000 0.546 23 F N 0.868 120.970 119.950 0.254 0.000 2.507 23 F HA 0.503 5.031 4.527 0.001 0.000 0.325 23 F C -0.065 175.717 175.800 -0.031 0.000 1.116 23 F CA -0.800 57.305 58.000 0.175 0.000 0.930 23 F CB 1.594 40.629 39.000 0.058 0.000 1.146 23 F HN 0.233 nan 8.300 nan 0.000 0.447 24 L N 5.137 126.191 121.223 -0.282 0.000 2.265 24 L HA 0.456 4.797 4.340 0.001 0.000 0.288 24 L C -0.782 175.827 176.870 -0.434 0.000 1.058 24 L CA -0.071 54.226 54.840 -0.904 0.000 0.809 24 L CB 0.070 41.217 42.059 -1.520 0.000 1.179 24 L HN 0.456 nan 8.230 nan 0.000 0.429 25 N N 3.563 121.945 118.700 -0.530 0.000 2.361 25 N HA 0.425 5.166 4.740 0.001 0.000 0.302 25 N C -1.409 173.872 175.510 -0.382 0.000 1.074 25 N CA -0.347 52.429 53.050 -0.456 0.000 0.850 25 N CB 1.839 39.821 38.487 -0.841 0.000 1.228 25 N HN 0.589 nan 8.380 nan 0.000 0.491 26 c N 3.371 121.926 118.600 -0.075 0.000 2.356 26 c HA 0.409 4.979 4.570 0.001 0.000 0.324 26 c C -1.129 173.132 174.090 0.284 0.000 1.167 26 c CA -0.759 55.618 56.329 0.080 0.000 1.420 26 c CB -1.265 41.278 42.510 0.055 0.000 2.036 26 c HN 0.677 nan 8.230 nan 0.000 0.435 27 Y N 6.749 127.186 120.300 0.228 0.000 2.353 27 Y HA 0.586 5.136 4.550 0.001 0.000 0.340 27 Y C -0.068 175.994 175.900 0.270 0.000 0.972 27 Y CA -0.537 57.743 58.100 0.300 0.000 1.157 27 Y CB 1.126 39.817 38.460 0.384 0.000 1.157 27 Y HN 0.651 nan 8.280 nan 0.000 0.495 28 V N 3.517 123.389 119.914 -0.069 0.000 2.513 28 V HA 0.963 5.084 4.120 0.001 0.000 0.299 28 V C -0.522 175.584 176.094 0.021 0.000 1.035 28 V CA -0.245 62.028 62.300 -0.045 0.000 0.889 28 V CB 0.991 32.792 31.823 -0.037 0.000 0.988 28 V HN 0.855 nan 8.190 nan 0.000 0.440 29 S N 1.448 117.226 115.700 0.131 0.000 2.643 29 S HA 0.818 5.288 4.470 0.001 0.000 0.270 29 S C 0.564 175.287 174.600 0.205 0.000 1.166 29 S CA 0.108 58.395 58.200 0.144 0.000 0.815 29 S CB 1.059 64.175 63.200 -0.140 0.000 1.139 29 S HN 2.653 nan 8.310 nan 0.000 0.472 30 G N 0.241 109.072 108.800 0.053 0.000 2.155 30 G HA2 -0.179 3.781 3.960 0.001 0.000 0.257 30 G HA3 -0.179 3.781 3.960 0.001 0.000 0.257 30 G C -0.212 174.741 174.900 0.088 0.000 0.983 30 G CA 0.666 45.798 45.100 0.053 0.000 0.676 30 G HN 1.728 nan 8.290 nan 0.000 0.528 31 F N -0.917 119.069 119.950 0.061 0.000 2.497 31 F HA 0.915 5.442 4.527 0.001 0.000 0.331 31 F C 0.018 175.959 175.800 0.236 0.000 1.060 31 F CA -1.841 56.156 58.000 -0.006 0.000 0.989 31 F CB 1.499 40.324 39.000 -0.292 0.000 1.245 31 F HN 0.178 nan 8.300 nan 0.000 0.486 32 H N 0.854 120.134 119.070 0.350 0.000 3.087 32 H HA 0.351 4.908 4.556 0.001 0.000 0.348 32 H C -3.078 172.568 175.328 0.530 0.000 1.092 32 H CA -1.548 54.763 56.048 0.438 0.000 1.285 32 H CB 3.013 32.901 29.762 0.211 0.000 1.875 32 H HN 0.414 nan 8.280 nan 0.000 0.512 33 P HA 0.095 nan 4.420 nan 0.000 0.307 33 P C 0.722 178.156 177.300 0.223 0.000 1.306 33 P CA -0.011 63.115 63.100 0.044 0.000 0.742 33 P CB 0.716 32.427 31.700 0.018 0.000 1.349 34 S N -2.751 112.786 115.700 -0.271 0.000 2.436 34 S HA -0.019 4.452 4.470 0.001 0.000 0.228 34 S C 0.237 174.832 174.600 -0.010 0.000 1.014 34 S CA 0.422 58.350 58.200 -0.454 0.000 0.950 34 S CB -1.222 61.200 63.200 -1.298 0.000 0.784 34 S HN 0.315 nan 8.310 nan 0.000 0.504 35 D N 1.332 121.707 120.400 -0.042 0.000 2.472 35 D HA 0.494 5.135 4.640 0.001 0.000 0.248 35 D C -0.572 175.727 176.300 -0.002 0.000 1.174 35 D CA 0.753 54.726 54.000 -0.045 0.000 0.883 35 D CB 0.387 41.137 40.800 -0.084 0.000 1.149 35 D HN 0.360 nan 8.370 nan 0.000 0.488 36 I N 1.249 121.788 120.570 -0.051 0.000 2.842 36 I HA 0.189 4.360 4.170 0.001 0.000 0.297 36 I C -1.306 174.717 176.117 -0.157 0.000 1.380 36 I CA -0.671 60.560 61.300 -0.114 0.000 1.018 36 I CB 1.843 39.651 38.000 -0.319 0.000 1.311 36 I HN 0.198 nan 8.210 nan 0.000 0.439 37 E N 5.355 125.444 120.200 -0.185 0.000 2.129 37 E HA 0.528 4.878 4.350 0.001 0.000 0.268 37 E C -1.526 174.881 176.600 -0.322 0.000 0.900 37 E CA -0.584 55.691 56.400 -0.207 0.000 0.755 37 E CB 2.257 31.874 29.700 -0.138 0.000 1.117 37 E HN 0.260 nan 8.360 nan 0.000 0.410 38 V N 3.915 123.518 119.914 -0.518 0.000 2.531 38 V HA 0.356 4.476 4.120 0.001 0.000 0.301 38 V C -0.516 175.292 176.094 -0.475 0.000 1.034 38 V CA -0.840 61.058 62.300 -0.671 0.000 0.865 38 V CB 1.971 32.964 31.823 -1.384 0.000 0.995 38 V HN 0.635 nan 8.190 nan 0.000 0.424 39 D N 3.426 123.668 120.400 -0.264 0.000 2.780 39 D HA 0.508 5.148 4.640 0.001 0.000 0.242 39 D C -1.086 175.160 176.300 -0.090 0.000 1.135 39 D CA -0.453 53.464 54.000 -0.137 0.000 0.859 39 D CB 2.789 43.535 40.800 -0.090 0.000 1.530 39 D HN 0.176 nan 8.370 nan 0.000 0.493 40 L N 1.833 123.027 121.223 -0.050 0.000 2.350 40 L HA 0.460 4.801 4.340 0.001 0.000 0.275 40 L C -0.073 176.802 176.870 0.007 0.000 1.099 40 L CA -0.299 54.523 54.840 -0.030 0.000 0.808 40 L CB 0.757 42.787 42.059 -0.048 0.000 1.149 40 L HN 0.239 nan 8.230 nan 0.000 0.442 41 L N 3.532 124.779 121.223 0.039 0.000 2.356 41 L HA 0.492 4.832 4.340 0.001 0.000 0.277 41 L C -0.076 176.833 176.870 0.065 0.000 0.996 41 L CA -0.653 54.212 54.840 0.041 0.000 0.822 41 L CB 1.839 43.909 42.059 0.017 0.000 1.256 41 L HN 0.536 nan 8.230 nan 0.000 0.413 42 K N 4.477 124.884 120.400 0.011 0.000 2.334 42 K HA 0.249 4.569 4.320 0.001 0.000 0.265 42 K C -0.389 176.114 176.600 -0.162 0.000 1.039 42 K CA -0.390 55.796 56.287 -0.169 0.000 0.920 42 K CB 0.431 32.907 32.500 -0.041 0.000 1.160 42 K HN 0.621 nan 8.250 nan 0.000 0.451 43 N N 3.453 122.032 118.700 -0.202 0.000 2.727 43 N HA -0.195 4.546 4.740 0.001 0.000 0.251 43 N C 0.529 176.005 175.510 -0.058 0.000 1.040 43 N CA 1.339 54.321 53.050 -0.113 0.000 0.712 43 N CB -1.355 37.070 38.487 -0.103 0.000 0.912 43 N HN 1.099 nan 8.380 nan 0.000 0.545 44 G N -1.173 107.603 108.800 -0.041 0.000 2.189 44 G HA2 -0.370 3.590 3.960 0.001 0.000 0.267 44 G HA3 -0.370 3.590 3.960 0.001 0.000 0.267 44 G C -0.021 174.868 174.900 -0.018 0.000 0.975 44 G CA 0.940 46.028 45.100 -0.021 0.000 0.644 44 G HN 0.575 nan 8.290 nan 0.000 0.537 45 E N 0.437 120.624 120.200 -0.021 0.000 2.197 45 E HA 0.556 4.907 4.350 0.001 0.000 0.281 45 E C 0.465 177.063 176.600 -0.004 0.000 0.995 45 E CA -0.722 55.670 56.400 -0.012 0.000 0.808 45 E CB 0.631 30.323 29.700 -0.013 0.000 1.093 45 E HN 0.290 nan 8.360 nan 0.000 0.394 46 K N 3.807 124.204 120.400 -0.004 0.000 2.491 46 K HA -0.027 4.293 4.320 0.001 0.000 0.279 46 K C -0.448 176.157 176.600 0.008 0.000 1.026 46 K CA 0.423 56.709 56.287 -0.003 0.000 1.070 46 K CB 0.282 32.778 32.500 -0.008 0.000 0.887 46 K HN 0.559 nan 8.250 nan 0.000 0.481 47 M N 5.717 125.327 119.600 0.015 0.000 2.066 47 M HA 0.205 4.686 4.480 0.001 0.000 0.340 47 M C 0.444 176.761 176.300 0.029 0.000 1.053 47 M CA 0.450 55.770 55.300 0.033 0.000 0.983 47 M CB 0.844 33.478 32.600 0.057 0.000 1.520 47 M HN 0.979 nan 8.290 nan 0.000 0.428 48 G N 4.096 112.914 108.800 0.029 0.000 2.634 48 G HA2 -0.257 3.704 3.960 0.001 0.000 0.309 48 G HA3 -0.257 3.704 3.960 0.001 0.000 0.309 48 G C -0.583 174.322 174.900 0.008 0.000 1.265 48 G CA 0.002 45.114 45.100 0.020 0.000 0.998 48 G HN 0.599 nan 8.290 nan 0.000 0.551 49 K N 0.409 120.809 120.400 -0.000 0.000 2.575 49 K HA 0.589 4.909 4.320 0.001 0.000 0.236 49 K C -0.266 176.314 176.600 -0.033 0.000 0.976 49 K CA -0.451 55.830 56.287 -0.010 0.000 0.985 49 K CB 1.409 33.903 32.500 -0.011 0.000 1.198 49 K HN 0.484 nan 8.250 nan 0.000 0.464 50 V N 2.914 122.813 119.914 -0.025 0.000 2.546 50 V HA 0.264 4.385 4.120 0.001 0.000 0.284 50 V C 0.615 176.636 176.094 -0.121 0.000 1.050 50 V CA -0.479 61.789 62.300 -0.053 0.000 0.981 50 V CB 1.217 33.067 31.823 0.047 0.000 0.990 50 V HN 0.550 nan 8.190 nan 0.000 0.474 51 E N 2.897 122.864 120.200 -0.389 0.000 2.264 51 E HA 0.697 5.047 4.350 0.001 0.000 0.260 51 E C -1.271 174.956 176.600 -0.621 0.000 0.961 51 E CA -0.781 55.287 56.400 -0.553 0.000 0.834 51 E CB 2.190 31.463 29.700 -0.713 0.000 1.230 51 E HN 0.976 nan 8.360 nan 0.000 0.412 52 H N -2.510 116.291 119.070 -0.448 0.000 2.961 52 H HA 0.395 4.952 4.556 0.001 0.000 0.371 52 H C -0.662 174.615 175.328 -0.085 0.000 1.190 52 H CA -1.023 54.766 56.048 -0.430 0.000 1.138 52 H CB 0.833 29.895 29.762 -1.166 0.000 1.816 52 H HN 0.442 nan 8.280 nan 0.000 0.551 53 S N 0.825 116.626 115.700 0.169 0.000 2.606 53 S HA 0.078 4.549 4.470 0.001 0.000 0.257 53 S C -0.256 174.432 174.600 0.146 0.000 1.327 53 S CA -0.601 57.686 58.200 0.145 0.000 0.984 53 S CB 0.329 63.630 63.200 0.168 0.000 0.941 53 S HN 0.692 nan 8.310 nan 0.000 0.576 54 D N 0.699 121.149 120.400 0.083 0.000 2.350 54 D HA 0.215 4.856 4.640 0.001 0.000 0.249 54 D C 0.087 176.415 176.300 0.047 0.000 1.119 54 D CA -0.426 53.614 54.000 0.067 0.000 0.886 54 D CB 0.580 41.395 40.800 0.025 0.000 1.195 54 D HN 0.459 nan 8.370 nan 0.000 0.437 55 L N 2.098 123.348 121.223 0.045 0.000 2.601 55 L HA 0.012 4.352 4.340 0.001 0.000 0.277 55 L C 0.128 176.973 176.870 -0.041 0.000 1.219 55 L CA 1.064 55.908 54.840 0.007 0.000 0.915 55 L CB 0.034 42.090 42.059 -0.005 0.000 1.160 55 L HN 0.288 nan 8.230 nan 0.000 0.494 56 S N 4.263 119.850 115.700 -0.188 0.000 2.588 56 S HA 0.816 5.286 4.470 0.001 0.000 0.275 56 S C -0.882 173.401 174.600 -0.529 0.000 1.130 56 S CA -0.682 57.255 58.200 -0.439 0.000 0.855 56 S CB 0.809 63.644 63.200 -0.609 0.000 1.116 56 S HN 0.490 nan 8.310 nan 0.000 0.472 57 F N 0.384 120.160 119.950 -0.290 0.000 2.631 57 F HA 0.891 5.419 4.527 0.001 0.000 0.328 57 F C 0.151 175.954 175.800 0.005 0.000 1.067 57 F CA -0.917 56.942 58.000 -0.235 0.000 0.969 57 F CB 0.891 39.685 39.000 -0.343 0.000 1.332 57 F HN 0.421 nan 8.300 nan 0.000 0.490 58 S N 0.134 116.019 115.700 0.309 0.000 2.690 58 S HA 0.265 4.736 4.470 0.001 0.000 0.285 58 S C 1.027 175.624 174.600 -0.006 0.000 1.135 58 S CA -0.833 57.475 58.200 0.180 0.000 1.020 58 S CB 1.281 64.559 63.200 0.129 0.000 1.159 58 S HN 0.780 nan 8.310 nan 0.000 0.534 59 K N 0.845 121.176 120.400 -0.114 0.000 2.152 59 K HA -0.173 4.148 4.320 0.001 0.000 0.206 59 K C 0.607 176.919 176.600 -0.481 0.000 1.048 59 K CA 1.849 57.971 56.287 -0.276 0.000 0.933 59 K CB -0.316 32.079 32.500 -0.175 0.000 0.721 59 K HN 0.658 nan 8.250 nan 0.000 0.447 60 D N -2.101 118.122 120.400 -0.295 0.000 2.336 60 D HA -0.075 4.566 4.640 0.001 0.000 0.228 60 D C -0.333 175.888 176.300 -0.132 0.000 1.120 60 D CA -0.151 53.704 54.000 -0.242 0.000 0.839 60 D CB -0.617 40.139 40.800 -0.074 0.000 0.932 60 D HN 0.434 nan 8.370 nan 0.000 0.509 61 W N 0.027 121.260 121.300 -0.111 0.000 2.046 61 W HA -0.277 4.384 4.660 0.001 0.000 0.263 61 W C 0.170 176.449 176.519 -0.400 0.000 1.048 61 W CA 0.383 57.525 57.345 -0.338 0.000 0.474 61 W CB -2.521 26.706 29.460 -0.388 0.000 2.069 61 W HN 0.203 nan 8.180 nan 0.000 1.264 62 S N 0.492 116.147 115.700 -0.075 0.000 2.565 62 S HA 0.651 5.121 4.470 0.001 0.000 0.274 62 S C -0.217 174.221 174.600 -0.271 0.000 1.309 62 S CA -0.740 57.369 58.200 -0.152 0.000 1.043 62 S CB 0.825 63.997 63.200 -0.047 0.000 0.939 62 S HN 0.090 nan 8.310 nan 0.000 0.504 63 F N 1.980 121.715 119.950 -0.358 0.000 2.382 63 F HA 0.505 5.032 4.527 0.001 0.000 0.331 63 F C 0.217 175.652 175.800 -0.607 0.000 1.121 63 F CA -0.567 57.111 58.000 -0.537 0.000 1.183 63 F CB 0.769 39.333 39.000 -0.727 0.000 1.207 63 F HN 0.754 nan 8.300 nan 0.000 0.555 64 Y N 0.123 120.418 120.300 -0.008 0.000 2.504 64 Y HA 0.824 5.375 4.550 0.001 0.000 0.344 64 Y C -1.969 174.075 175.900 0.241 0.000 1.023 64 Y CA -1.837 56.312 58.100 0.080 0.000 1.020 64 Y CB 0.983 39.475 38.460 0.054 0.000 1.282 64 Y HN 0.463 nan 8.280 nan 0.000 0.454 65 L N 3.948 125.450 121.223 0.465 0.000 2.434 65 L HA 0.553 4.893 4.340 0.001 0.000 0.260 65 L C -1.610 175.539 176.870 0.464 0.000 0.983 65 L CA -1.149 53.930 54.840 0.398 0.000 0.820 65 L CB 2.606 44.870 42.059 0.341 0.000 1.361 65 L HN 0.739 nan 8.230 nan 0.000 0.410 66 L N 2.280 123.745 121.223 0.402 0.000 2.294 66 L HA 0.485 4.826 4.340 0.001 0.000 0.283 66 L C -1.386 175.678 176.870 0.323 0.000 1.015 66 L CA 0.035 55.134 54.840 0.432 0.000 0.831 66 L CB 0.699 42.966 42.059 0.347 0.000 1.217 66 L HN 0.263 nan 8.230 nan 0.000 0.420 67 Y N 5.897 126.363 120.300 0.277 0.000 2.341 67 Y HA 0.524 5.075 4.550 0.001 0.000 0.340 67 Y C -0.527 175.475 175.900 0.169 0.000 0.997 67 Y CA -0.087 58.126 58.100 0.188 0.000 1.149 67 Y CB 0.848 39.351 38.460 0.073 0.000 1.171 67 Y HN 0.584 nan 8.280 nan 0.000 0.494 68 Y N -0.018 120.347 120.300 0.108 0.000 2.553 68 Y HA 0.866 5.416 4.550 0.001 0.000 0.347 68 Y C -0.656 175.308 175.900 0.106 0.000 1.019 68 Y CA -1.396 56.736 58.100 0.054 0.000 1.032 68 Y CB 1.895 40.369 38.460 0.023 0.000 1.284 68 Y HN 0.472 nan 8.280 nan 0.000 0.466 69 T N 0.706 115.360 114.554 0.168 0.000 2.821 69 T HA 0.287 4.637 4.350 0.001 0.000 0.306 69 T C -1.741 172.985 174.700 0.043 0.000 1.313 69 T CA -0.747 61.407 62.100 0.089 0.000 1.012 69 T CB 1.753 70.606 68.868 -0.025 0.000 1.298 69 T HN 0.835 nan 8.240 nan 0.000 0.502 70 E N 1.353 121.479 120.200 -0.123 0.000 2.289 70 E HA 0.546 4.896 4.350 0.001 0.000 0.278 70 E C -0.991 175.551 176.600 -0.095 0.000 1.032 70 E CA -0.366 55.792 56.400 -0.403 0.000 0.854 70 E CB 0.413 29.869 29.700 -0.407 0.000 1.046 70 E HN 0.403 nan 8.360 nan 0.000 0.409 71 F N 0.347 120.062 119.950 -0.393 0.000 2.668 71 F HA 0.512 5.040 4.527 0.001 0.000 0.309 71 F C -1.416 174.228 175.800 -0.259 0.000 1.117 71 F CA -1.149 56.666 58.000 -0.308 0.000 0.951 71 F CB 1.396 40.105 39.000 -0.485 0.000 1.323 71 F HN 0.098 nan 8.300 nan 0.000 0.451 72 T N 4.239 118.451 114.554 -0.570 0.000 2.912 72 T HA 0.389 4.740 4.350 0.001 0.000 0.326 72 T C -2.882 171.528 174.700 -0.484 0.000 1.080 72 T CA -1.198 60.555 62.100 -0.577 0.000 1.000 72 T CB 0.939 69.670 68.868 -0.228 0.000 1.008 72 T HN 0.438 nan 8.240 nan 0.000 0.473 73 P HA 0.035 nan 4.420 nan 0.000 0.258 73 P C -0.390 176.975 177.300 0.109 0.000 1.172 73 P CA 0.106 63.151 63.100 -0.090 0.000 0.762 73 P CB 0.445 32.172 31.700 0.045 0.000 0.764 74 N N 1.979 120.847 118.700 0.280 0.000 2.292 74 N HA 0.110 4.851 4.740 0.001 0.000 0.303 74 N C 0.954 176.567 175.510 0.172 0.000 1.140 74 N CA -0.655 52.502 53.050 0.179 0.000 0.788 74 N CB 1.516 40.100 38.487 0.162 0.000 1.361 74 N HN 0.227 nan 8.380 nan 0.000 0.489 75 E N 1.691 121.953 120.200 0.102 0.000 2.031 75 E HA -0.193 4.157 4.350 0.001 0.000 0.193 75 E C 1.022 177.664 176.600 0.070 0.000 0.994 75 E CA 2.015 58.461 56.400 0.077 0.000 0.800 75 E CB 0.050 29.778 29.700 0.047 0.000 0.752 75 E HN 0.693 nan 8.360 nan 0.000 0.447 76 K N -0.385 120.050 120.400 0.058 0.000 2.432 76 K HA 0.027 4.348 4.320 0.001 0.000 0.196 76 K C -0.288 176.330 176.600 0.029 0.000 1.038 76 K CA 0.568 56.877 56.287 0.036 0.000 0.986 76 K CB 0.166 32.680 32.500 0.024 0.000 0.782 76 K HN -0.009 nan 8.250 nan 0.000 0.485 77 D N 2.300 122.733 120.400 0.057 0.000 2.225 77 D HA 0.181 4.822 4.640 0.001 0.000 0.249 77 D C -0.726 175.569 176.300 -0.008 0.000 1.052 77 D CA -0.205 53.785 54.000 -0.017 0.000 0.909 77 D CB 1.418 42.212 40.800 -0.010 0.000 1.186 77 D HN 0.181 nan 8.370 nan 0.000 0.431 78 E N 0.978 121.082 120.200 -0.161 0.000 2.199 78 E HA 0.446 4.796 4.350 0.001 0.000 0.269 78 E C -0.958 175.512 176.600 -0.216 0.000 0.899 78 E CA -0.756 55.618 56.400 -0.044 0.000 0.772 78 E CB 1.719 31.413 29.700 -0.010 0.000 1.155 78 E HN 0.319 nan 8.360 nan 0.000 0.408 79 Y N 0.637 121.104 120.300 0.278 0.000 2.485 79 Y HA 0.754 5.305 4.550 0.001 0.000 0.345 79 Y C -0.007 176.005 175.900 0.186 0.000 0.998 79 Y CA -0.804 57.415 58.100 0.198 0.000 1.059 79 Y CB 2.378 40.921 38.460 0.138 0.000 1.234 79 Y HN 0.658 nan 8.280 nan 0.000 0.461 80 A N 0.528 123.488 122.820 0.232 0.000 2.610 80 A HA 0.638 4.958 4.320 0.001 0.000 0.291 80 A C -1.893 175.736 177.584 0.074 0.000 1.086 80 A CA -0.761 51.369 52.037 0.156 0.000 0.677 80 A CB 1.028 20.093 19.000 0.109 0.000 1.278 80 A HN 0.845 nan 8.150 nan 0.000 0.414 81 c N 0.789 119.422 118.600 0.054 0.000 2.351 81 c HA 0.824 5.395 4.570 0.001 0.000 0.326 81 c C 0.140 174.220 174.090 -0.016 0.000 1.272 81 c CA -0.439 55.891 56.329 0.001 0.000 1.650 81 c CB 0.299 42.810 42.510 0.001 0.000 2.257 81 c HN 0.859 nan 8.230 nan 0.000 0.505 82 R N 4.562 125.031 120.500 -0.052 0.000 2.343 82 R HA 0.729 5.070 4.340 0.001 0.000 0.320 82 R C -1.499 174.735 176.300 -0.109 0.000 0.956 82 R CA -0.306 55.758 56.100 -0.061 0.000 0.836 82 R CB 1.217 31.486 30.300 -0.051 0.000 1.151 82 R HN 0.687 nan 8.270 nan 0.000 0.450 83 V N 4.426 124.281 119.914 -0.099 0.000 2.604 83 V HA 0.405 4.525 4.120 0.001 0.000 0.305 83 V C -0.424 175.609 176.094 -0.101 0.000 1.043 83 V CA -0.855 61.362 62.300 -0.139 0.000 0.888 83 V CB 1.865 33.603 31.823 -0.142 0.000 0.995 83 V HN 0.829 nan 8.190 nan 0.000 0.429 84 N N 2.099 120.731 118.700 -0.113 0.000 2.258 84 N HA 0.508 5.249 4.740 0.001 0.000 0.299 84 N C -1.719 173.774 175.510 -0.029 0.000 1.047 84 N CA -0.530 52.482 53.050 -0.063 0.000 0.814 84 N CB 1.505 39.951 38.487 -0.068 0.000 1.413 84 N HN 0.882 nan 8.380 nan 0.000 0.478 85 H N 2.494 121.498 119.070 -0.110 0.000 3.046 85 H HA 0.074 4.631 4.556 0.001 0.000 0.363 85 H C 0.260 175.565 175.328 -0.039 0.000 1.203 85 H CA -0.472 55.518 56.048 -0.097 0.000 1.169 85 H CB 2.089 31.776 29.762 -0.124 0.000 1.851 85 H HN 0.380 nan 8.280 nan 0.000 0.546 86 V N 3.490 123.098 119.914 -0.509 0.000 2.439 86 V HA -0.260 3.861 4.120 0.001 0.000 0.253 86 V C 2.058 178.133 176.094 -0.031 0.000 1.074 86 V CA 3.280 65.434 62.300 -0.244 0.000 1.076 86 V CB -0.647 31.007 31.823 -0.280 0.000 0.664 86 V HN 0.916 nan 8.190 nan 0.000 0.461 87 T N -2.254 112.399 114.554 0.165 0.000 3.118 87 T HA 0.163 4.514 4.350 0.001 0.000 0.260 87 T C 0.584 175.362 174.700 0.129 0.000 1.139 87 T CA 0.210 62.431 62.100 0.202 0.000 1.085 87 T CB -0.433 68.620 68.868 0.308 0.000 0.934 87 T HN 0.396 nan 8.240 nan 0.000 0.518 88 L N 1.220 122.507 121.223 0.106 0.000 2.325 88 L HA 0.393 4.733 4.340 0.001 0.000 0.279 88 L C 1.520 178.407 176.870 0.030 0.000 1.054 88 L CA -0.786 54.089 54.840 0.059 0.000 0.804 88 L CB 1.499 43.587 42.059 0.049 0.000 1.200 88 L HN 0.040 nan 8.230 nan 0.000 0.436 89 S N 1.106 116.819 115.700 0.023 0.000 2.353 89 S HA -0.038 4.433 4.470 0.001 0.000 0.222 89 S C 0.603 175.206 174.600 0.004 0.000 1.035 89 S CA 1.420 59.627 58.200 0.012 0.000 1.025 89 S CB -0.042 63.164 63.200 0.012 0.000 0.902 89 S HN 0.902 nan 8.310 nan 0.000 0.440 90 G N -0.096 108.705 108.800 0.002 0.000 2.721 90 G HA2 0.539 4.500 3.960 0.001 0.000 0.296 90 G HA3 0.539 4.500 3.960 0.001 0.000 0.296 90 G C -3.404 171.490 174.900 -0.009 0.000 1.383 90 G CA -1.221 43.875 45.100 -0.006 0.000 0.788 90 G HN -0.062 nan 8.290 nan 0.000 0.500 91 P HA 0.209 nan 4.420 nan 0.000 0.264 91 P C -0.415 176.875 177.300 -0.016 0.000 1.183 91 P CA 0.191 63.276 63.100 -0.025 0.000 0.763 91 P CB 0.515 32.197 31.700 -0.029 0.000 0.807 92 R N 1.888 122.376 120.500 -0.019 0.000 2.445 92 R HA 0.533 4.873 4.340 0.001 0.000 0.308 92 R C -0.921 175.373 176.300 -0.010 0.000 0.961 92 R CA -0.339 55.756 56.100 -0.009 0.000 0.862 92 R CB 0.854 31.152 30.300 -0.004 0.000 1.144 92 R HN 0.316 nan 8.270 nan 0.000 0.447 93 T N 3.932 118.487 114.554 0.003 0.000 2.779 93 T HA 0.356 4.706 4.350 0.001 0.000 0.280 93 T C -0.970 173.748 174.700 0.031 0.000 0.987 93 T CA -0.511 61.596 62.100 0.012 0.000 0.966 93 T CB 1.443 70.318 68.868 0.012 0.000 0.933 93 T HN 0.300 nan 8.240 nan 0.000 0.442 94 V N 4.900 124.841 119.914 0.046 0.000 2.357 94 V HA 0.358 4.479 4.120 0.001 0.000 0.284 94 V C 0.283 176.442 176.094 0.108 0.000 1.018 94 V CA -1.077 61.267 62.300 0.073 0.000 0.841 94 V CB 1.314 33.187 31.823 0.085 0.000 0.991 94 V HN 0.748 nan 8.190 nan 0.000 0.437 95 K N 3.191 123.657 120.400 0.110 0.000 2.295 95 K HA 0.140 4.460 4.320 0.001 0.000 0.270 95 K C -0.484 176.253 176.600 0.227 0.000 1.011 95 K CA -0.377 55.999 56.287 0.149 0.000 0.953 95 K CB 1.038 33.597 32.500 0.099 0.000 0.956 95 K HN 0.690 nan 8.250 nan 0.000 0.477 96 W N 4.235 125.589 121.300 0.090 0.000 2.388 96 W HA 0.056 4.717 4.660 0.001 0.000 0.308 96 W C -0.568 176.018 176.519 0.113 0.000 1.263 96 W CA -0.353 57.055 57.345 0.104 0.000 1.286 96 W CB 0.262 29.788 29.460 0.110 0.000 1.294 96 W HN 0.434 nan 8.180 nan 0.000 0.493 97 D N 4.831 125.092 120.400 -0.231 0.000 2.280 97 D HA 0.208 4.849 4.640 0.001 0.000 0.236 97 D C 1.024 176.955 176.300 -0.617 0.000 1.082 97 D CA -0.350 53.430 54.000 -0.366 0.000 0.834 97 D CB 1.076 41.806 40.800 -0.117 0.000 1.100 97 D HN 0.555 nan 8.370 nan 0.000 0.486 98 R N 2.149 122.205 120.500 -0.739 0.000 2.377 98 R HA -0.040 4.301 4.340 0.001 0.000 0.207 98 R C -0.138 176.054 176.300 -0.179 0.000 1.075 98 R CA 0.883 56.636 56.100 -0.577 0.000 1.035 98 R CB 0.178 30.200 30.300 -0.464 0.000 0.857 98 R HN 0.390 nan 8.270 nan 0.000 0.475 99 D N -1.225 119.095 120.400 -0.134 0.000 2.503 99 D HA 0.173 4.813 4.640 0.001 0.000 0.218 99 D C 0.057 176.354 176.300 -0.004 0.000 1.183 99 D CA 0.195 54.170 54.000 -0.041 0.000 0.827 99 D CB 0.608 41.381 40.800 -0.044 0.000 1.034 99 D HN -0.010 nan 8.370 nan 0.000 0.510 100 M N 0.000 119.608 119.600 0.014 0.000 2.572 100 M HA 0.000 4.481 4.480 0.001 0.000 0.227 100 M CA 0.000 55.334 55.300 0.057 0.000 0.988 100 M CB 0.000 32.628 32.600 0.047 0.000 1.302 100 M HN 0.000 nan 8.290 nan 0.000 0.411