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 2git_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.014 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 I N 2.497 123.062 120.570 -0.008 0.000 2.821 1 I HA -0.083 2.334 4.170 -2.922 0.000 0.294 1 I C -0.224 175.939 176.117 0.077 0.000 1.210 1 I CA 1.043 62.339 61.300 -0.006 0.000 1.430 1 I CB 0.222 38.155 38.000 -0.111 0.000 1.356 1 I HN 0.533 nan 8.210 nan 0.000 0.563 2 Q N 7.216 127.082 119.800 0.109 0.000 2.285 2 Q HA 0.539 3.126 4.340 -2.922 0.000 0.269 2 Q C -1.135 174.987 176.000 0.204 0.000 1.030 2 Q CA -0.860 55.063 55.803 0.201 0.000 0.788 2 Q CB 2.777 31.611 28.738 0.160 0.000 1.266 2 Q HN 0.553 nan 8.270 nan 0.000 0.438 3 R N 1.005 121.675 120.500 0.283 0.000 2.599 3 R HA 0.482 3.068 4.340 -2.922 0.000 0.295 3 R C -0.746 175.675 176.300 0.201 0.000 0.963 3 R CA -0.665 55.561 56.100 0.210 0.000 0.883 3 R CB 2.026 32.440 30.300 0.191 0.000 1.171 3 R HN 0.450 nan 8.270 nan 0.000 0.450 4 T N 4.879 119.511 114.554 0.131 0.000 2.884 4 T HA 0.176 2.773 4.350 -2.922 0.000 0.298 4 T C -2.075 172.644 174.700 0.032 0.000 0.998 4 T CA -1.096 61.045 62.100 0.068 0.000 1.124 4 T CB 0.735 69.645 68.868 0.070 0.000 0.931 4 T HN 0.335 nan 8.240 nan 0.000 0.531 5 P HA 0.214 nan 4.420 nan 0.000 0.271 5 P C -0.481 176.827 177.300 0.014 0.000 1.216 5 P CA -0.423 62.674 63.100 -0.005 0.000 0.771 5 P CB 0.734 32.269 31.700 -0.276 0.000 0.864 6 K N 2.860 123.295 120.400 0.058 0.000 2.185 6 K HA 0.502 3.068 4.320 -2.922 0.000 0.271 6 K C 0.054 176.679 176.600 0.042 0.000 1.013 6 K CA -0.485 55.832 56.287 0.050 0.000 0.943 6 K CB 0.589 33.127 32.500 0.063 0.000 0.998 6 K HN 0.452 nan 8.250 nan 0.000 0.468 7 I N 2.164 122.771 120.570 0.062 0.000 2.533 7 I HA 0.202 2.618 4.170 -2.922 0.000 0.290 7 I C -0.660 175.551 176.117 0.157 0.000 1.056 7 I CA -0.670 60.681 61.300 0.085 0.000 1.057 7 I CB 2.053 40.081 38.000 0.047 0.000 1.240 7 I HN 0.401 nan 8.210 nan 0.000 0.423 8 Q N 4.631 124.587 119.800 0.260 0.000 2.337 8 Q HA 0.607 3.194 4.340 -2.922 0.000 0.270 8 Q C -1.429 174.839 176.000 0.448 0.000 1.043 8 Q CA -0.745 55.262 55.803 0.340 0.000 0.794 8 Q CB 3.735 32.697 28.738 0.373 0.000 1.281 8 Q HN 0.479 nan 8.270 nan 0.000 0.446 9 V N 4.675 124.833 119.914 0.406 0.000 2.448 9 V HA 0.754 3.121 4.120 -2.922 0.000 0.295 9 V C -1.852 174.543 176.094 0.502 0.000 1.025 9 V CA -0.210 62.279 62.300 0.315 0.000 0.859 9 V CB 0.857 32.805 31.823 0.208 0.000 0.988 9 V HN 0.761 nan 8.190 nan 0.000 0.431 10 Y N 2.395 122.782 120.300 0.146 0.000 2.713 10 Y HA 0.779 3.567 4.550 -2.937 0.000 0.335 10 Y C -0.476 175.437 175.900 0.022 0.000 1.222 10 Y CA -0.803 57.440 58.100 0.238 0.000 1.061 10 Y CB 0.754 39.337 38.460 0.206 0.000 1.314 10 Y HN 0.666 nan 8.280 nan 0.000 0.453 11 S N 0.893 116.772 115.700 0.298 0.000 2.578 11 S HA 0.412 3.129 4.470 -2.922 0.000 0.283 11 S C 0.864 175.600 174.600 0.227 0.000 1.195 11 S CA -0.503 57.796 58.200 0.166 0.000 1.050 11 S CB 2.062 65.476 63.200 0.357 0.000 1.012 11 S HN 1.012 nan 8.310 nan 0.000 0.511 12 R N 0.875 121.448 120.500 0.122 0.000 2.096 12 R HA -0.102 2.484 4.340 -2.922 0.000 0.240 12 R C 0.182 176.387 176.300 -0.158 0.000 1.139 12 R CA 1.406 57.489 56.100 -0.028 0.000 0.952 12 R CB -0.189 30.045 30.300 -0.110 0.000 0.854 12 R HN 0.779 nan 8.270 nan 0.000 0.436 13 H N -0.632 118.542 119.070 0.173 0.000 2.670 13 H HA 0.325 3.131 4.556 -2.917 0.000 0.361 13 H C -2.303 173.126 175.328 0.168 0.000 1.169 13 H CA -2.604 53.526 56.048 0.137 0.000 1.198 13 H CB 1.425 31.251 29.762 0.107 0.000 1.700 13 H HN 0.033 nan 8.280 nan 0.000 0.542 14 P HA -0.024 nan 4.420 nan 0.000 0.262 14 P C -0.645 176.788 177.300 0.223 0.000 1.182 14 P CA 0.167 63.396 63.100 0.214 0.000 0.761 14 P CB 0.343 32.131 31.700 0.147 0.000 0.795 15 A N 3.784 126.764 122.820 0.266 0.000 2.409 15 A HA 0.259 2.826 4.320 -2.922 0.000 0.262 15 A C 0.071 177.743 177.584 0.147 0.000 1.113 15 A CA 0.021 52.219 52.037 0.269 0.000 0.790 15 A CB -0.009 19.286 19.000 0.491 0.000 1.046 15 A HN 0.549 nan 8.150 nan 0.000 0.496 16 E N 2.236 122.485 120.200 0.082 0.000 2.260 16 E HA 0.169 2.766 4.350 -2.922 0.000 0.266 16 E C -1.172 175.435 176.600 0.012 0.000 0.887 16 E CA -1.052 55.373 56.400 0.042 0.000 0.777 16 E CB 1.337 31.049 29.700 0.021 0.000 1.205 16 E HN 0.696 nan 8.360 nan 0.000 0.414 17 N N 1.184 119.899 118.700 0.025 0.000 2.412 17 N HA 0.057 3.044 4.740 -2.922 0.000 0.258 17 N C 1.050 176.552 175.510 -0.014 0.000 1.236 17 N CA 1.442 54.501 53.050 0.014 0.000 0.882 17 N CB 0.942 39.447 38.487 0.031 0.000 1.066 17 N HN 0.937 nan 8.380 nan 0.000 0.465 18 G N 1.212 109.989 108.800 -0.037 0.000 2.176 18 G HA2 -0.276 1.931 3.960 -2.922 0.000 0.253 18 G HA3 -0.276 1.931 3.960 -2.922 0.000 0.253 18 G C -0.149 174.713 174.900 -0.065 0.000 0.979 18 G CA 0.011 45.085 45.100 -0.042 0.000 0.641 18 G HN 0.547 nan 8.290 nan 0.000 0.530 19 K N 0.866 121.214 120.400 -0.086 0.000 2.244 19 K HA 0.583 3.150 4.320 -2.922 0.000 0.260 19 K C 0.088 176.599 176.600 -0.149 0.000 0.951 19 K CA -0.346 55.883 56.287 -0.096 0.000 0.826 19 K CB 1.985 34.443 32.500 -0.071 0.000 1.108 19 K HN 0.116 nan 8.250 nan 0.000 0.433 20 S N 2.173 117.791 115.700 -0.137 0.000 2.572 20 S HA 0.135 2.852 4.470 -2.922 0.000 0.279 20 S C -0.182 174.333 174.600 -0.142 0.000 1.341 20 S CA -0.066 58.032 58.200 -0.171 0.000 1.043 20 S CB 0.229 63.350 63.200 -0.132 0.000 0.887 20 S HN 0.688 nan 8.310 nan 0.000 0.516 21 N N 0.847 119.446 118.700 -0.167 0.000 3.364 21 N HA 0.462 3.449 4.740 -2.922 0.000 0.294 21 N C -2.150 173.420 175.510 0.100 0.000 1.562 21 N CA -0.512 52.576 53.050 0.063 0.000 0.862 21 N CB 0.660 39.118 38.487 -0.047 0.000 1.691 21 N HN 0.495 nan 8.380 nan 0.000 0.572 22 F N 0.767 120.865 119.950 0.246 0.000 2.540 22 F HA 0.535 3.313 4.527 -2.914 0.000 0.317 22 F C -0.117 175.686 175.800 0.006 0.000 1.104 22 F CA -0.755 57.345 58.000 0.166 0.000 0.913 22 F CB 1.640 40.672 39.000 0.054 0.000 1.170 22 F HN 0.234 nan 8.300 nan 0.000 0.450 23 L N 4.489 125.569 121.223 -0.237 0.000 2.282 23 L HA 0.563 3.150 4.340 -2.922 0.000 0.288 23 L C -1.018 175.611 176.870 -0.401 0.000 1.033 23 L CA -0.187 54.177 54.840 -0.793 0.000 0.807 23 L CB 0.553 41.667 42.059 -1.575 0.000 1.209 23 L HN 0.459 nan 8.230 nan 0.000 0.423 24 N N 3.479 121.890 118.700 -0.480 0.000 2.314 24 N HA 0.459 3.446 4.740 -2.922 0.000 0.304 24 N C -1.535 173.753 175.510 -0.370 0.000 1.073 24 N CA -0.330 52.465 53.050 -0.425 0.000 0.822 24 N CB 1.949 39.892 38.487 -0.905 0.000 1.280 24 N HN 0.650 nan 8.380 nan 0.000 0.489 25 c N 3.356 121.917 118.600 -0.066 0.000 2.344 25 c HA 0.437 3.254 4.570 -2.922 0.000 0.326 25 c C -1.084 173.177 174.090 0.286 0.000 1.201 25 c CA -0.741 55.633 56.329 0.075 0.000 1.410 25 c CB -1.209 41.327 42.510 0.043 0.000 2.070 25 c HN 0.664 nan 8.230 nan 0.000 0.445 26 Y N 6.526 126.966 120.300 0.234 0.000 2.335 26 Y HA 0.607 3.330 4.550 -3.046 0.000 0.339 26 Y C -0.143 175.925 175.900 0.280 0.000 0.987 26 Y CA -0.601 57.689 58.100 0.317 0.000 1.140 26 Y CB 1.318 40.025 38.460 0.412 0.000 1.173 26 Y HN 0.653 nan 8.280 nan 0.000 0.486 27 V N 3.565 123.469 119.914 -0.016 0.000 2.495 27 V HA 0.934 3.301 4.120 -2.922 0.000 0.298 27 V C -0.573 175.522 176.094 0.002 0.000 1.031 27 V CA -0.367 61.919 62.300 -0.024 0.000 0.871 27 V CB 0.843 32.632 31.823 -0.057 0.000 0.988 27 V HN 0.853 nan 8.190 nan 0.000 0.432 28 S N 1.703 117.435 115.700 0.054 0.000 2.625 28 S HA 0.861 3.578 4.470 -2.922 0.000 0.271 28 S C 0.576 175.283 174.600 0.178 0.000 1.161 28 S CA 0.031 58.265 58.200 0.057 0.000 0.820 28 S CB 1.273 64.312 63.200 -0.267 0.000 1.137 28 S HN 2.627 nan 8.310 nan 0.000 0.470 29 G N 0.232 109.081 108.800 0.082 0.000 2.148 29 G HA2 -0.176 2.030 3.960 -2.922 0.000 0.254 29 G HA3 -0.176 2.030 3.960 -2.922 0.000 0.254 29 G C -0.233 174.738 174.900 0.118 0.000 0.981 29 G CA 0.541 45.690 45.100 0.081 0.000 0.670 29 G HN 1.684 nan 8.290 nan 0.000 0.528 30 F N -0.605 119.395 119.950 0.084 0.000 2.483 30 F HA 0.921 3.702 4.527 -2.911 0.000 0.329 30 F C 0.027 175.992 175.800 0.274 0.000 1.064 30 F CA -1.881 56.144 58.000 0.042 0.000 0.986 30 F CB 1.470 40.307 39.000 -0.270 0.000 1.218 30 F HN 0.166 nan 8.300 nan 0.000 0.484 31 H N 1.236 120.556 119.070 0.417 0.000 3.086 31 H HA 0.329 3.130 4.556 -2.925 0.000 0.353 31 H C -3.001 172.627 175.328 0.500 0.000 1.134 31 H CA -1.502 54.820 56.048 0.457 0.000 1.248 31 H CB 3.138 33.029 29.762 0.215 0.000 1.878 31 H HN 0.477 nan 8.280 nan 0.000 0.527 32 P HA 0.016 nan 4.420 nan 0.000 0.275 32 P C 0.640 178.078 177.300 0.230 0.000 1.270 32 P CA -0.091 63.143 63.100 0.223 0.000 0.791 32 P CB 0.829 32.621 31.700 0.152 0.000 1.089 33 S N -2.499 113.087 115.700 -0.189 0.000 2.522 33 S HA -0.017 2.700 4.470 -2.922 0.000 0.227 33 S C 0.398 174.989 174.600 -0.014 0.000 0.986 33 S CA 0.184 58.146 58.200 -0.396 0.000 0.929 33 S CB -0.890 61.609 63.200 -1.168 0.000 0.769 33 S HN 0.299 nan 8.310 nan 0.000 0.529 34 D N 1.664 122.055 120.400 -0.015 0.000 2.401 34 D HA 0.511 3.397 4.640 -2.922 0.000 0.254 34 D C -0.537 175.772 176.300 0.016 0.000 1.192 34 D CA 0.411 54.395 54.000 -0.028 0.000 0.885 34 D CB 0.679 41.441 40.800 -0.065 0.000 1.147 34 D HN 0.423 nan 8.370 nan 0.000 0.478 35 I N 0.936 121.484 120.570 -0.036 0.000 2.918 35 I HA 0.226 2.643 4.170 -2.922 0.000 0.301 35 I C -1.344 174.687 176.117 -0.144 0.000 1.312 35 I CA -0.779 60.461 61.300 -0.101 0.000 1.007 35 I CB 2.186 39.970 38.000 -0.360 0.000 1.281 35 I HN 0.131 nan 8.210 nan 0.000 0.440 36 E N 5.831 125.927 120.200 -0.173 0.000 2.165 36 E HA 0.611 3.207 4.350 -2.922 0.000 0.266 36 E C -1.973 174.447 176.600 -0.300 0.000 0.889 36 E CA -0.598 55.691 56.400 -0.186 0.000 0.756 36 E CB 1.828 31.453 29.700 -0.125 0.000 1.131 36 E HN 0.403 nan 8.360 nan 0.000 0.411 37 V N 4.924 124.561 119.914 -0.463 0.000 2.483 37 V HA 0.355 2.722 4.120 -2.922 0.000 0.297 37 V C -0.742 175.072 176.094 -0.467 0.000 1.027 37 V CA -0.901 61.006 62.300 -0.654 0.000 0.855 37 V CB 1.840 32.831 31.823 -1.387 0.000 0.995 37 V HN 0.725 nan 8.190 nan 0.000 0.424 38 D N 4.013 124.251 120.400 -0.271 0.000 2.342 38 D HA 0.605 3.492 4.640 -2.922 0.000 0.243 38 D C -0.648 175.585 176.300 -0.111 0.000 1.019 38 D CA -0.329 53.582 54.000 -0.148 0.000 0.864 38 D CB 2.915 43.659 40.800 -0.094 0.000 1.315 38 D HN 0.298 nan 8.370 nan 0.000 0.468 39 L N 1.669 122.855 121.223 -0.063 0.000 2.309 39 L HA 0.480 3.067 4.340 -2.922 0.000 0.282 39 L C -0.276 176.592 176.870 -0.003 0.000 1.036 39 L CA -0.709 54.108 54.840 -0.038 0.000 0.806 39 L CB 1.099 43.128 42.059 -0.051 0.000 1.220 39 L HN 0.113 nan 8.230 nan 0.000 0.429 40 L N 3.674 124.911 121.223 0.024 0.000 2.346 40 L HA 0.558 3.144 4.340 -2.922 0.000 0.276 40 L C -0.338 176.557 176.870 0.041 0.000 1.006 40 L CA -0.661 54.193 54.840 0.023 0.000 0.817 40 L CB 2.044 44.106 42.059 0.005 0.000 1.272 40 L HN 0.526 nan 8.230 nan 0.000 0.421 41 K N 3.269 123.656 120.400 -0.022 0.000 2.450 41 K HA 0.278 2.845 4.320 -2.922 0.000 0.257 41 K C -0.362 176.137 176.600 -0.169 0.000 0.953 41 K CA -0.509 55.660 56.287 -0.198 0.000 0.844 41 K CB 0.789 33.240 32.500 -0.082 0.000 1.103 41 K HN 0.642 nan 8.250 nan 0.000 0.429 42 N N 3.200 121.770 118.700 -0.217 0.000 2.710 42 N HA -0.236 2.750 4.740 -2.922 0.000 0.249 42 N C 0.562 176.035 175.510 -0.063 0.000 1.059 42 N CA 1.583 54.562 53.050 -0.119 0.000 0.720 42 N CB -1.174 37.252 38.487 -0.102 0.000 0.983 42 N HN 1.114 nan 8.380 nan 0.000 0.544 43 G N -1.667 107.103 108.800 -0.049 0.000 2.234 43 G HA2 -0.286 1.921 3.960 -2.922 0.000 0.235 43 G HA3 -0.286 1.921 3.960 -2.922 0.000 0.235 43 G C -0.264 174.623 174.900 -0.022 0.000 0.997 43 G CA 0.409 45.493 45.100 -0.027 0.000 0.623 43 G HN 0.413 nan 8.290 nan 0.000 0.514 44 E N 0.456 120.640 120.200 -0.026 0.000 2.191 44 E HA 0.417 3.014 4.350 -2.922 0.000 0.274 44 E C 0.357 176.951 176.600 -0.010 0.000 0.948 44 E CA -0.936 55.454 56.400 -0.016 0.000 0.802 44 E CB 1.449 31.140 29.700 -0.014 0.000 1.137 44 E HN 0.377 nan 8.360 nan 0.000 0.397 45 R N 2.625 123.119 120.500 -0.009 0.000 2.480 45 R HA 0.061 2.648 4.340 -2.922 0.000 0.303 45 R C 0.073 176.375 176.300 0.003 0.000 0.985 45 R CA 0.048 56.144 56.100 -0.008 0.000 1.051 45 R CB 0.026 30.319 30.300 -0.013 0.000 0.935 45 R HN 0.454 nan 8.270 nan 0.000 0.410 46 I N 5.104 125.680 120.570 0.010 0.000 2.471 46 I HA -0.062 2.355 4.170 -2.922 0.000 0.286 46 I C 1.417 177.540 176.117 0.010 0.000 1.079 46 I CA 0.066 61.378 61.300 0.019 0.000 1.398 46 I CB 1.277 39.294 38.000 0.028 0.000 1.403 46 I HN 0.691 nan 8.210 nan 0.000 0.530 47 E N 5.241 125.448 120.200 0.010 0.000 2.076 47 E HA -0.055 2.541 4.350 -2.922 0.000 0.190 47 E C 0.280 176.882 176.600 0.004 0.000 0.979 47 E CA 0.904 57.308 56.400 0.007 0.000 0.807 47 E CB 0.059 29.763 29.700 0.006 0.000 0.761 47 E HN 0.509 nan 8.360 nan 0.000 0.454 48 K N 1.938 122.338 120.400 0.000 0.000 2.180 48 K HA 0.296 2.863 4.320 -2.922 0.000 0.250 48 K C -0.906 175.679 176.600 -0.025 0.000 1.135 48 K CA -0.128 56.153 56.287 -0.010 0.000 1.037 48 K CB 0.946 33.443 32.500 -0.007 0.000 1.624 48 K HN -0.147 nan 8.250 nan 0.000 0.382 49 V N 2.194 122.092 119.914 -0.027 0.000 2.540 49 V HA 0.290 2.657 4.120 -2.922 0.000 0.302 49 V C -0.094 175.931 176.094 -0.116 0.000 1.035 49 V CA -0.856 61.413 62.300 -0.052 0.000 0.873 49 V CB 2.003 33.843 31.823 0.028 0.000 0.992 49 V HN 0.562 nan 8.190 nan 0.000 0.428 50 E N 2.089 122.063 120.200 -0.377 0.000 2.299 50 E HA 0.723 3.319 4.350 -2.922 0.000 0.260 50 E C -1.401 174.787 176.600 -0.687 0.000 0.944 50 E CA -0.808 55.261 56.400 -0.552 0.000 0.815 50 E CB 2.527 31.777 29.700 -0.750 0.000 1.252 50 E HN 0.981 nan 8.360 nan 0.000 0.418 51 H N -2.459 116.282 119.070 -0.548 0.000 2.985 51 H HA 0.473 3.271 4.556 -2.930 0.000 0.360 51 H C -0.703 174.552 175.328 -0.122 0.000 1.221 51 H CA -1.076 54.667 56.048 -0.508 0.000 1.121 51 H CB 0.933 30.030 29.762 -1.107 0.000 1.854 51 H HN 0.413 nan 8.280 nan 0.000 0.551 52 S N 0.398 116.171 115.700 0.122 0.000 2.608 52 S HA 0.128 2.845 4.470 -2.922 0.000 0.261 52 S C -0.313 174.347 174.600 0.100 0.000 1.314 52 S CA -0.791 57.486 58.200 0.130 0.000 0.992 52 S CB 0.461 63.775 63.200 0.190 0.000 0.935 52 S HN 0.665 nan 8.310 nan 0.000 0.564 53 D N 0.917 121.352 120.400 0.058 0.000 2.350 53 D HA 0.213 3.100 4.640 -2.922 0.000 0.249 53 D C 0.066 176.391 176.300 0.042 0.000 1.119 53 D CA -0.345 53.684 54.000 0.047 0.000 0.886 53 D CB 0.716 41.527 40.800 0.018 0.000 1.195 53 D HN 0.474 nan 8.370 nan 0.000 0.437 54 L N 2.084 123.337 121.223 0.050 0.000 2.540 54 L HA 0.060 2.647 4.340 -2.922 0.000 0.276 54 L C 0.240 177.104 176.870 -0.011 0.000 1.212 54 L CA 1.093 55.944 54.840 0.019 0.000 0.893 54 L CB 0.332 42.398 42.059 0.013 0.000 1.138 54 L HN 0.278 nan 8.230 nan 0.000 0.491 55 S N 3.409 119.006 115.700 -0.170 0.000 2.720 55 S HA 0.887 3.604 4.470 -2.922 0.000 0.287 55 S C -1.261 173.116 174.600 -0.372 0.000 1.168 55 S CA -0.429 57.565 58.200 -0.343 0.000 0.832 55 S CB 0.933 63.815 63.200 -0.530 0.000 1.166 55 S HN 0.531 nan 8.310 nan 0.000 0.493 56 F N -0.820 118.968 119.950 -0.271 0.000 2.686 56 F HA 0.806 3.594 4.527 -2.899 0.000 0.311 56 F C -0.288 175.550 175.800 0.065 0.000 1.128 56 F CA -0.937 56.963 58.000 -0.166 0.000 0.946 56 F CB 0.844 39.663 39.000 -0.302 0.000 1.336 56 F HN 0.379 nan 8.300 nan 0.000 0.457 57 S N 0.518 116.397 115.700 0.298 0.000 2.713 57 S HA 0.314 3.031 4.470 -2.922 0.000 0.277 57 S C 0.934 175.529 174.600 -0.009 0.000 1.168 57 S CA -0.902 57.387 58.200 0.149 0.000 0.994 57 S CB 1.273 64.542 63.200 0.114 0.000 1.054 57 S HN 0.691 nan 8.310 nan 0.000 0.555 58 K N 1.026 121.360 120.400 -0.110 0.000 2.152 58 K HA -0.160 2.407 4.320 -2.922 0.000 0.206 58 K C 0.995 177.343 176.600 -0.419 0.000 1.048 58 K CA 1.644 57.774 56.287 -0.262 0.000 0.933 58 K CB -0.316 32.076 32.500 -0.180 0.000 0.721 58 K HN 0.641 nan 8.250 nan 0.000 0.447 59 D N -1.498 118.761 120.400 -0.235 0.000 2.336 59 D HA -0.137 2.750 4.640 -2.922 0.000 0.229 59 D C -0.053 176.210 176.300 -0.062 0.000 1.061 59 D CA 0.024 53.922 54.000 -0.169 0.000 0.875 59 D CB -0.422 40.354 40.800 -0.039 0.000 0.904 59 D HN 0.386 nan 8.370 nan 0.000 0.525 60 W N -0.022 121.248 121.300 -0.049 0.000 1.628 60 W HA -0.288 2.625 4.660 -2.912 0.000 0.245 60 W C 0.418 176.721 176.519 -0.360 0.000 0.995 60 W CA 0.506 57.708 57.345 -0.239 0.000 0.424 60 W CB -2.456 26.802 29.460 -0.338 0.000 2.004 60 W HN 0.197 nan 8.180 nan 0.000 1.271 61 S N 0.983 116.669 115.700 -0.023 0.000 2.562 61 S HA 0.513 3.229 4.470 -2.922 0.000 0.281 61 S C -0.094 174.341 174.600 -0.274 0.000 1.333 61 S CA -0.513 57.617 58.200 -0.115 0.000 1.052 61 S CB 0.698 63.900 63.200 0.004 0.000 0.884 61 S HN 0.068 nan 8.310 nan 0.000 0.506 62 F N 1.691 121.424 119.950 -0.361 0.000 2.378 62 F HA 0.545 3.307 4.527 -2.942 0.000 0.319 62 F C 0.311 175.766 175.800 -0.575 0.000 1.155 62 F CA -0.617 57.042 58.000 -0.569 0.000 1.157 62 F CB 0.616 39.020 39.000 -0.993 0.000 1.252 62 F HN 0.756 nan 8.300 nan 0.000 0.550 63 Y N -0.633 119.647 120.300 -0.033 0.000 2.534 63 Y HA 0.830 5.448 4.550 0.113 0.000 0.345 63 Y C -1.977 174.075 175.900 0.253 0.000 1.031 63 Y CA -1.807 56.335 58.100 0.070 0.000 1.022 63 Y CB 1.079 39.579 38.460 0.066 0.000 1.292 63 Y HN 0.462 nan 8.280 nan 0.000 0.459 64 L N 3.563 125.070 121.223 0.473 0.000 2.434 64 L HA 0.558 3.145 4.340 -2.922 0.000 0.260 64 L C -1.667 175.515 176.870 0.521 0.000 0.983 64 L CA -1.137 53.956 54.840 0.422 0.000 0.820 64 L CB 2.630 44.915 42.059 0.376 0.000 1.361 64 L HN 0.736 nan 8.230 nan 0.000 0.410 65 L N 1.875 123.366 121.223 0.448 0.000 2.305 65 L HA 0.541 3.128 4.340 -2.922 0.000 0.284 65 L C -1.349 175.723 176.870 0.336 0.000 1.013 65 L CA 0.020 55.147 54.840 0.480 0.000 0.819 65 L CB 0.963 43.244 42.059 0.369 0.000 1.227 65 L HN 0.256 nan 8.230 nan 0.000 0.417 66 Y N 5.337 125.802 120.300 0.274 0.000 2.361 66 Y HA 0.622 3.417 4.550 -2.925 0.000 0.332 66 Y C -0.582 175.420 175.900 0.170 0.000 1.101 66 Y CA -0.096 58.103 58.100 0.165 0.000 1.137 66 Y CB 1.419 39.909 38.460 0.050 0.000 1.207 66 Y HN 0.592 nan 8.280 nan 0.000 0.463 67 Y N -1.036 119.344 120.300 0.134 0.000 2.581 67 Y HA 0.748 3.542 4.550 -2.927 0.000 0.337 67 Y C -1.002 174.960 175.900 0.104 0.000 1.108 67 Y CA -1.264 56.878 58.100 0.070 0.000 1.033 67 Y CB 1.748 40.241 38.460 0.056 0.000 1.318 67 Y HN 0.520 nan 8.280 nan 0.000 0.459 68 T N 0.959 115.643 114.554 0.217 0.000 2.932 68 T HA 0.349 2.946 4.350 -2.922 0.000 0.318 68 T C -1.510 173.192 174.700 0.005 0.000 1.265 68 T CA -0.676 61.476 62.100 0.088 0.000 1.036 68 T CB 1.455 70.296 68.868 -0.045 0.000 1.209 68 T HN 0.797 nan 8.240 nan 0.000 0.484 69 E N 2.257 122.339 120.200 -0.198 0.000 2.384 69 E HA 0.480 3.077 4.350 -2.922 0.000 0.266 69 E C -0.583 175.960 176.600 -0.096 0.000 1.012 69 E CA 0.103 56.218 56.400 -0.476 0.000 0.901 69 E CB 0.363 29.778 29.700 -0.475 0.000 0.967 69 E HN 0.420 nan 8.360 nan 0.000 0.435 70 F N -0.883 118.845 119.950 -0.371 0.000 2.686 70 F HA 0.539 3.314 4.527 -2.921 0.000 0.311 70 F C -1.132 174.542 175.800 -0.210 0.000 1.128 70 F CA -1.354 56.480 58.000 -0.276 0.000 0.946 70 F CB 1.129 39.880 39.000 -0.415 0.000 1.336 70 F HN 0.081 nan 8.300 nan 0.000 0.457 71 T N 4.137 118.470 114.554 -0.368 0.000 2.842 71 T HA 0.482 3.079 4.350 -2.922 0.000 0.308 71 T C -2.808 171.639 174.700 -0.423 0.000 1.041 71 T CA -1.157 60.679 62.100 -0.440 0.000 0.964 71 T CB 1.194 69.953 68.868 -0.181 0.000 0.972 71 T HN 0.416 nan 8.240 nan 0.000 0.460 72 P HA 0.229 nan 4.420 nan 0.000 0.269 72 P C -0.021 177.314 177.300 0.057 0.000 1.209 72 P CA -0.159 62.851 63.100 -0.149 0.000 0.776 72 P CB 0.528 32.217 31.700 -0.018 0.000 0.876 73 T N -2.491 112.182 114.554 0.198 0.000 2.858 73 T HA 0.272 2.869 4.350 -2.922 0.000 0.285 73 T C 1.011 175.801 174.700 0.150 0.000 1.052 73 T CA -0.666 61.513 62.100 0.132 0.000 1.009 73 T CB 1.556 70.491 68.868 0.113 0.000 1.241 73 T HN 0.393 nan 8.240 nan 0.000 0.542 74 E N 0.167 120.423 120.200 0.093 0.000 2.110 74 E HA -0.122 2.475 4.350 -2.922 0.000 0.193 74 E C 1.508 178.156 176.600 0.079 0.000 0.988 74 E CA 1.121 57.566 56.400 0.075 0.000 0.804 74 E CB 0.027 29.754 29.700 0.045 0.000 0.745 74 E HN 0.572 nan 8.360 nan 0.000 0.458 75 K N 0.265 120.711 120.400 0.076 0.000 2.334 75 K HA 0.067 2.634 4.320 -2.922 0.000 0.195 75 K C -0.108 176.526 176.600 0.057 0.000 1.045 75 K CA 0.081 56.401 56.287 0.055 0.000 1.004 75 K CB 0.531 33.051 32.500 0.033 0.000 0.837 75 K HN 0.008 nan 8.250 nan 0.000 0.510 76 D N 2.414 122.869 120.400 0.091 0.000 2.351 76 D HA 0.044 2.930 4.640 -2.922 0.000 0.251 76 D C -0.391 175.914 176.300 0.009 0.000 1.137 76 D CA 0.370 54.372 54.000 0.004 0.000 0.879 76 D CB 0.972 41.788 40.800 0.026 0.000 1.181 76 D HN 0.107 nan 8.370 nan 0.000 0.448 77 E N 1.559 121.670 120.200 -0.148 0.000 2.179 77 E HA 0.372 2.969 4.350 -2.922 0.000 0.275 77 E C -0.811 175.654 176.600 -0.225 0.000 0.945 77 E CA -0.648 55.736 56.400 -0.027 0.000 0.792 77 E CB 1.437 31.137 29.700 0.001 0.000 1.125 77 E HN 0.348 nan 8.360 nan 0.000 0.397 78 Y N 0.359 120.835 120.300 0.293 0.000 2.524 78 Y HA 0.687 3.485 4.550 -2.921 0.000 0.344 78 Y C 0.041 176.042 175.900 0.169 0.000 1.012 78 Y CA -0.784 57.420 58.100 0.173 0.000 1.068 78 Y CB 2.274 40.759 38.460 0.042 0.000 1.249 78 Y HN 0.613 nan 8.280 nan 0.000 0.468 79 A N 0.542 123.490 122.820 0.213 0.000 2.593 79 A HA 0.707 3.274 4.320 -2.922 0.000 0.290 79 A C -1.840 175.784 177.584 0.066 0.000 1.126 79 A CA -0.740 51.383 52.037 0.142 0.000 0.695 79 A CB 1.193 20.250 19.000 0.095 0.000 1.290 79 A HN 0.832 nan 8.150 nan 0.000 0.414 80 c N 0.506 119.132 118.600 0.044 0.000 2.417 80 c HA 0.864 3.681 4.570 -2.922 0.000 0.324 80 c C -0.060 174.014 174.090 -0.027 0.000 1.240 80 c CA -0.446 55.876 56.329 -0.011 0.000 1.632 80 c CB 0.579 43.086 42.510 -0.005 0.000 2.241 80 c HN 0.896 nan 8.230 nan 0.000 0.499 81 R N 4.533 124.992 120.500 -0.068 0.000 2.439 81 R HA 0.770 3.356 4.340 -2.922 0.000 0.310 81 R C -1.886 174.343 176.300 -0.118 0.000 0.955 81 R CA -0.338 55.720 56.100 -0.070 0.000 0.853 81 R CB 1.483 31.749 30.300 -0.056 0.000 1.171 81 R HN 0.638 nan 8.270 nan 0.000 0.449 82 V N 4.263 124.113 119.914 -0.108 0.000 2.540 82 V HA 0.440 2.806 4.120 -2.922 0.000 0.302 82 V C -0.650 175.382 176.094 -0.103 0.000 1.035 82 V CA -0.953 61.259 62.300 -0.148 0.000 0.873 82 V CB 1.829 33.557 31.823 -0.158 0.000 0.992 82 V HN 0.734 nan 8.190 nan 0.000 0.428 83 N N 2.259 120.894 118.700 -0.108 0.000 2.240 83 N HA 0.565 3.552 4.740 -2.922 0.000 0.302 83 N C -1.355 174.144 175.510 -0.018 0.000 1.106 83 N CA -0.427 52.590 53.050 -0.057 0.000 0.778 83 N CB 1.990 40.442 38.487 -0.059 0.000 1.431 83 N HN 0.924 nan 8.380 nan 0.000 0.479 84 H N 0.736 119.741 119.070 -0.107 0.000 3.014 84 H HA 0.166 2.971 4.556 -2.917 0.000 0.337 84 H C 0.562 175.865 175.328 -0.042 0.000 1.320 84 H CA -0.419 55.570 56.048 -0.098 0.000 1.128 84 H CB 1.340 31.027 29.762 -0.125 0.000 1.862 84 H HN 0.230 nan 8.280 nan 0.000 0.536 85 V N 0.611 120.189 119.914 -0.560 0.000 2.568 85 V HA -0.180 2.187 4.120 -2.922 0.000 0.253 85 V C 1.950 178.019 176.094 -0.043 0.000 1.072 85 V CA 2.230 64.385 62.300 -0.243 0.000 1.084 85 V CB -1.636 30.054 31.823 -0.222 0.000 0.676 85 V HN 0.790 nan 8.190 nan 0.000 0.469 86 T N -1.825 112.807 114.554 0.129 0.000 3.113 86 T HA 0.276 2.873 4.350 -2.922 0.000 0.256 86 T C 0.508 175.275 174.700 0.112 0.000 1.131 86 T CA 0.257 62.462 62.100 0.175 0.000 1.074 86 T CB -0.482 68.558 68.868 0.287 0.000 0.944 86 T HN 0.436 nan 8.240 nan 0.000 0.516 87 L N 2.316 123.593 121.223 0.089 0.000 2.305 87 L HA 0.409 2.996 4.340 -2.922 0.000 0.284 87 L C 1.509 178.392 176.870 0.022 0.000 1.013 87 L CA -0.719 54.151 54.840 0.050 0.000 0.819 87 L CB 1.834 43.919 42.059 0.044 0.000 1.227 87 L HN 0.160 nan 8.230 nan 0.000 0.417 88 S N 1.689 117.399 115.700 0.016 0.000 2.428 88 S HA -0.001 2.716 4.470 -2.922 0.000 0.230 88 S C 0.587 175.187 174.600 -0.001 0.000 1.014 88 S CA 0.429 58.633 58.200 0.006 0.000 0.957 88 S CB 0.086 63.290 63.200 0.008 0.000 0.784 88 S HN 0.734 nan 8.310 nan 0.000 0.499 89 Q N 0.528 120.327 119.800 -0.001 0.000 2.456 89 Q HA 0.487 3.074 4.340 -2.922 0.000 0.284 89 Q C -3.125 172.869 176.000 -0.009 0.000 1.061 89 Q CA -2.587 53.212 55.803 -0.007 0.000 0.799 89 Q CB 1.923 30.659 28.738 -0.004 0.000 1.445 89 Q HN 0.068 nan 8.270 nan 0.000 0.411 90 P HA -0.060 nan 4.420 nan 0.000 0.264 90 P C -1.114 176.175 177.300 -0.018 0.000 1.183 90 P CA 0.204 63.289 63.100 -0.025 0.000 0.763 90 P CB 0.396 32.077 31.700 -0.032 0.000 0.807 91 K N 3.984 124.371 120.400 -0.021 0.000 2.211 91 K HA 0.422 2.989 4.320 -2.922 0.000 0.275 91 K C -0.834 175.758 176.600 -0.013 0.000 1.024 91 K CA -0.179 56.101 56.287 -0.011 0.000 0.887 91 K CB 0.148 32.642 32.500 -0.010 0.000 1.084 91 K HN 0.332 nan 8.250 nan 0.000 0.463 92 I N 5.113 125.683 120.570 0.000 0.000 2.339 92 I HA 0.285 2.701 4.170 -2.922 0.000 0.290 92 I C -0.837 175.297 176.117 0.029 0.000 0.994 92 I CA -1.296 60.010 61.300 0.009 0.000 1.191 92 I CB 1.805 39.810 38.000 0.009 0.000 1.343 92 I HN 0.275 nan 8.210 nan 0.000 0.458 93 V N 6.850 126.791 119.914 0.044 0.000 2.384 93 V HA 0.304 2.670 4.120 -2.922 0.000 0.287 93 V C 0.143 176.303 176.094 0.109 0.000 1.020 93 V CA -0.942 61.402 62.300 0.074 0.000 0.850 93 V CB 1.493 33.367 31.823 0.085 0.000 0.987 93 V HN 0.649 nan 8.190 nan 0.000 0.436 94 K N 3.165 123.635 120.400 0.117 0.000 2.185 94 K HA 0.205 2.772 4.320 -2.922 0.000 0.271 94 K C -0.573 176.176 176.600 0.248 0.000 1.013 94 K CA -0.492 55.891 56.287 0.161 0.000 0.943 94 K CB 1.218 33.786 32.500 0.112 0.000 0.998 94 K HN 0.668 nan 8.250 nan 0.000 0.468 95 W N 3.907 125.269 121.300 0.103 0.000 2.356 95 W HA 0.037 2.943 4.660 -2.923 0.000 0.311 95 W C -0.527 176.069 176.519 0.128 0.000 1.328 95 W CA -0.102 57.319 57.345 0.127 0.000 1.251 95 W CB 0.352 29.905 29.460 0.155 0.000 1.280 95 W HN 0.434 nan 8.180 nan 0.000 0.524 96 D N 5.927 126.181 120.400 -0.243 0.000 2.453 96 D HA 0.160 3.046 4.640 -2.922 0.000 0.238 96 D C 0.386 176.327 176.300 -0.599 0.000 1.088 96 D CA -0.698 53.093 54.000 -0.348 0.000 0.854 96 D CB 0.840 41.576 40.800 -0.106 0.000 1.076 96 D HN 0.585 nan 8.370 nan 0.000 0.533 97 R N 2.315 122.303 120.500 -0.853 0.000 5.015 97 R HA 0.171 2.758 4.340 -2.922 0.000 0.181 97 R C -0.285 175.894 176.300 -0.202 0.000 2.160 97 R CA 0.235 55.944 56.100 -0.652 0.000 1.752 97 R CB -0.082 29.804 30.300 -0.691 0.000 1.324 97 R HN 0.189 nan 8.270 nan 0.000 0.820 98 D N -0.327 120.003 120.400 -0.116 0.000 2.559 98 D HA 0.113 3.000 4.640 -2.922 0.000 0.431 98 D C -0.364 175.937 176.300 0.001 0.000 1.221 98 D CA 0.068 54.044 54.000 -0.040 0.000 1.007 98 D CB 0.426 41.190 40.800 -0.060 0.000 1.539 98 D HN 0.291 nan 8.370 nan 0.000 0.407 99 M N 0.000 119.622 119.600 0.036 0.000 2.572 99 M HA 0.000 2.727 4.480 -2.922 0.000 0.227 99 M CA 0.000 55.342 55.300 0.070 0.000 0.988 99 M CB 0.000 32.639 32.600 0.065 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411