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 1yqc_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLQVLPLSQE AFSAYGDVIE TQQRDFFHIN NGLVERYHDL ALVEILEQDR DATA SEQUENCE TLISINRAQP ANLPLTIHEL ERHPLGTQAF IPXKGEVFVV VVALGDDKPD DATA SEQUENCE LSTLRAFITN GEQGVNYHRN VWHHPLFAWQ RVTDFLTIDR GGSDNCDVES DATA SEQUENCE IPEQELCFA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.551 176.600 -0.082 0.000 0.988 2 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 2 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 3 L N 3.807 124.964 121.223 -0.109 0.000 2.255 3 L HA 0.221 4.561 4.340 -0.001 0.000 0.289 3 L C -0.086 176.657 176.870 -0.211 0.000 1.046 3 L CA -0.464 54.288 54.840 -0.146 0.000 0.816 3 L CB 0.899 42.872 42.059 -0.144 0.000 1.197 3 L HN 0.477 nan 8.230 nan 0.000 0.427 4 Q N 3.316 122.996 119.800 -0.200 0.000 2.304 4 Q HA 0.203 4.542 4.340 -0.001 0.000 0.260 4 Q C -0.762 175.050 176.000 -0.313 0.000 0.965 4 Q CA -0.166 55.498 55.803 -0.233 0.000 0.898 4 Q CB 1.898 30.543 28.738 -0.156 0.000 1.196 4 Q HN 0.405 nan 8.270 nan 0.000 0.402 5 V N 5.693 125.366 119.914 -0.400 0.000 2.383 5 V HA 0.362 4.481 4.120 -0.001 0.000 0.275 5 V C 0.334 176.295 176.094 -0.222 0.000 1.036 5 V CA -0.361 61.695 62.300 -0.405 0.000 0.889 5 V CB 0.715 32.152 31.823 -0.643 0.000 0.985 5 V HN 0.538 nan 8.190 nan 0.000 0.459 6 L N 5.812 126.927 121.223 -0.181 0.000 2.313 6 L HA 0.609 4.948 4.340 -0.001 0.000 0.268 6 L C -2.464 174.471 176.870 0.108 0.000 1.010 6 L CA -2.412 52.413 54.840 -0.025 0.000 0.814 6 L CB 1.690 43.750 42.059 0.001 0.000 1.304 6 L HN 0.336 nan 8.230 nan 0.000 0.441 7 P HA -0.040 nan 4.420 nan 0.000 0.262 7 P C -0.540 176.837 177.300 0.128 0.000 1.182 7 P CA -0.128 63.016 63.100 0.075 0.000 0.761 7 P CB 0.319 32.042 31.700 0.038 0.000 0.795 8 L N 3.970 125.183 121.223 -0.017 0.000 2.462 8 L HA 0.285 4.625 4.340 -0.001 0.000 0.272 8 L C 0.239 176.966 176.870 -0.238 0.000 1.166 8 L CA 0.920 55.615 54.840 -0.241 0.000 0.880 8 L CB -0.225 41.599 42.059 -0.391 0.000 1.142 8 L HN 0.491 nan 8.230 nan 0.000 0.473 9 S N 2.737 118.264 115.700 -0.289 0.000 2.569 9 S HA 0.366 4.836 4.470 -0.001 0.000 0.280 9 S C 0.381 174.882 174.600 -0.165 0.000 1.111 9 S CA -0.445 57.649 58.200 -0.177 0.000 0.887 9 S CB 1.594 64.748 63.200 -0.076 0.000 1.095 9 S HN 0.643 nan 8.310 nan 0.000 0.476 10 Q N 1.367 121.104 119.800 -0.105 0.000 2.077 10 Q HA -0.189 4.151 4.340 -0.001 0.000 0.206 10 Q C 1.374 177.377 176.000 0.005 0.000 0.989 10 Q CA 2.830 58.608 55.803 -0.041 0.000 0.853 10 Q CB -0.567 28.148 28.738 -0.037 0.000 0.907 10 Q HN 0.887 nan 8.270 nan 0.000 0.418 11 E N -0.014 120.184 120.200 -0.003 0.000 2.110 11 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 11 E C 1.814 178.441 176.600 0.045 0.000 0.988 11 E CA 1.341 57.753 56.400 0.019 0.000 0.804 11 E CB -0.590 29.122 29.700 0.020 0.000 0.745 11 E HN 0.484 nan 8.360 nan 0.000 0.458 12 A N -0.183 122.661 122.820 0.039 0.000 2.016 12 A HA -0.003 4.317 4.320 -0.001 0.000 0.217 12 A C 1.733 179.409 177.584 0.153 0.000 1.162 12 A CA 0.587 52.696 52.037 0.120 0.000 0.662 12 A CB -0.412 18.686 19.000 0.165 0.000 0.812 12 A HN 0.290 nan 8.150 nan 0.000 0.450 13 F N 0.912 120.748 119.950 -0.191 0.000 2.754 13 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 13 F C 2.449 178.294 175.800 0.075 0.000 1.122 13 F CA 0.844 58.780 58.000 -0.106 0.000 1.400 13 F CB 0.034 38.813 39.000 -0.368 0.000 1.117 13 F HN 0.291 nan 8.300 nan 0.000 0.587 14 S N 0.352 116.070 115.700 0.030 0.000 2.400 14 S HA -0.196 4.273 4.470 -0.001 0.000 0.232 14 S C 2.270 176.786 174.600 -0.140 0.000 1.025 14 S CA 0.952 59.132 58.200 -0.034 0.000 0.993 14 S CB -0.965 62.238 63.200 0.005 0.000 0.808 14 S HN 0.298 nan 8.310 nan 0.000 0.478 15 A N 0.021 122.649 122.820 -0.320 0.000 2.121 15 A HA 0.126 4.445 4.320 -0.001 0.000 0.218 15 A C 1.646 178.910 177.584 -0.533 0.000 1.154 15 A CA 1.038 52.781 52.037 -0.491 0.000 0.679 15 A CB -0.681 17.883 19.000 -0.727 0.000 0.795 15 A HN 0.770 nan 8.150 nan 0.000 0.458 16 Y N -2.099 118.011 120.300 -0.316 0.000 2.535 16 Y HA 0.455 5.005 4.550 -0.001 0.000 0.264 16 Y C 1.514 176.956 175.900 -0.764 0.000 1.087 16 Y CA 0.151 57.971 58.100 -0.467 0.000 1.285 16 Y CB 0.445 38.484 38.460 -0.702 0.000 1.200 16 Y HN 0.410 nan 8.280 nan 0.000 0.514 17 G N -0.962 107.273 108.800 -0.941 0.000 2.441 17 G HA2 0.185 4.145 3.960 -0.001 0.000 0.225 17 G HA3 0.185 4.145 3.960 -0.001 0.000 0.225 17 G C -2.120 172.581 174.900 -0.330 0.000 1.200 17 G CA -0.749 43.678 45.100 -1.123 0.000 0.947 17 G HN -0.149 nan 8.290 nan 0.000 0.484 18 D N -0.232 120.189 120.400 0.034 0.000 2.575 18 D HA 0.545 5.185 4.640 -0.001 0.000 0.236 18 D C -0.471 175.852 176.300 0.038 0.000 1.075 18 D CA -0.227 53.841 54.000 0.114 0.000 0.860 18 D CB 2.586 43.415 40.800 0.049 0.000 1.475 18 D HN 0.256 nan 8.370 nan 0.000 0.474 19 V N 2.439 122.317 119.914 -0.059 0.000 2.406 19 V HA 0.299 4.419 4.120 -0.001 0.000 0.272 19 V C 0.497 176.507 176.094 -0.141 0.000 1.043 19 V CA -0.512 61.652 62.300 -0.226 0.000 0.915 19 V CB 0.812 32.470 31.823 -0.274 0.000 0.988 19 V HN 0.358 nan 8.190 nan 0.000 0.466 20 I N 6.499 126.986 120.570 -0.139 0.000 2.304 20 I HA 0.506 4.675 4.170 -0.001 0.000 0.291 20 I C 0.297 176.353 176.117 -0.101 0.000 1.018 20 I CA 0.310 61.557 61.300 -0.089 0.000 1.260 20 I CB 0.384 38.350 38.000 -0.057 0.000 1.390 20 I HN 0.906 nan 8.210 nan 0.000 0.475 21 E N 2.694 122.827 120.200 -0.112 0.000 2.427 21 E HA 0.262 4.611 4.350 -0.001 0.000 0.279 21 E C -0.563 175.919 176.600 -0.197 0.000 1.120 21 E CA -0.613 55.699 56.400 -0.147 0.000 0.869 21 E CB 1.181 30.796 29.700 -0.142 0.000 1.393 21 E HN 0.400 nan 8.360 nan 0.000 0.443 22 T N -2.903 111.466 114.554 -0.307 0.000 2.978 22 T HA 0.002 4.351 4.350 -0.001 0.000 0.248 22 T C 0.582 175.088 174.700 -0.322 0.000 1.018 22 T CA 0.013 61.771 62.100 -0.570 0.000 1.026 22 T CB -0.047 68.176 68.868 -1.074 0.000 1.032 22 T HN 0.491 nan 8.240 nan 0.000 0.485 23 Q N 2.258 121.934 119.800 -0.207 0.000 2.263 23 Q HA 0.026 4.365 4.340 -0.001 0.000 0.289 23 Q C -0.345 175.637 176.000 -0.031 0.000 1.061 23 Q CA 0.247 55.988 55.803 -0.104 0.000 0.927 23 Q CB 0.362 29.045 28.738 -0.092 0.000 1.154 23 Q HN 0.436 nan 8.270 nan 0.000 0.378 24 Q N -0.305 119.514 119.800 0.032 0.000 2.452 24 Q HA -0.176 4.164 4.340 -0.001 0.000 0.248 24 Q C -0.706 175.340 176.000 0.077 0.000 0.874 24 Q CA 1.308 57.148 55.803 0.060 0.000 1.208 24 Q CB -0.720 28.032 28.738 0.023 0.000 1.569 24 Q HN 0.689 nan 8.270 nan 0.000 0.579 25 R N 1.374 121.951 120.500 0.129 0.000 2.428 25 R HA 0.307 4.647 4.340 -0.001 0.000 0.294 25 R C -0.028 176.401 176.300 0.214 0.000 1.000 25 R CA -0.700 55.480 56.100 0.133 0.000 0.960 25 R CB 0.539 30.922 30.300 0.139 0.000 1.076 25 R HN -0.033 nan 8.270 nan 0.000 0.475 26 D N 2.801 123.206 120.400 0.008 0.000 2.455 26 D HA 0.124 4.764 4.640 -0.001 0.000 0.241 26 D C 0.084 176.275 176.300 -0.182 0.000 1.138 26 D CA 0.677 54.605 54.000 -0.120 0.000 0.877 26 D CB 0.247 40.933 40.800 -0.191 0.000 1.187 26 D HN 0.285 nan 8.370 nan 0.000 0.451 27 F N -0.583 119.116 119.950 -0.420 0.000 2.650 27 F HA 0.669 5.196 4.527 -0.000 0.000 0.320 27 F C -1.169 174.337 175.800 -0.490 0.000 1.091 27 F CA -1.478 56.149 58.000 -0.622 0.000 0.962 27 F CB 0.917 39.194 39.000 -1.206 0.000 1.363 27 F HN 0.070 nan 8.300 nan 0.000 0.482 28 F N 1.038 120.992 119.950 0.007 0.000 2.420 28 F HA 0.370 4.897 4.527 -0.001 0.000 0.342 28 F C 0.361 176.191 175.800 0.050 0.000 1.113 28 F CA -0.892 57.079 58.000 -0.048 0.000 1.059 28 F CB 0.960 39.922 39.000 -0.063 0.000 1.128 28 F HN 0.362 nan 8.300 nan 0.000 0.475 29 H N 4.915 124.149 119.070 0.274 0.000 2.800 29 H HA 0.269 4.825 4.556 -0.001 0.000 0.291 29 H C -0.176 175.237 175.328 0.142 0.000 1.076 29 H CA -0.004 56.184 56.048 0.232 0.000 1.452 29 H CB 0.966 30.826 29.762 0.162 0.000 1.461 29 H HN 0.266 nan 8.280 nan 0.000 0.488 30 I N 2.370 123.060 120.570 0.199 0.000 2.603 30 I HA 0.052 4.221 4.170 -0.001 0.000 0.300 30 I C 1.162 177.336 176.117 0.095 0.000 1.017 30 I CA -0.500 60.870 61.300 0.118 0.000 1.098 30 I CB 1.397 39.454 38.000 0.095 0.000 1.279 30 I HN 0.821 nan 8.210 nan 0.000 0.437 31 N N 5.253 123.990 118.700 0.062 0.000 2.727 31 N HA -0.205 4.535 4.740 -0.001 0.000 0.251 31 N C -0.424 175.119 175.510 0.056 0.000 1.040 31 N CA 0.278 53.356 53.050 0.047 0.000 0.712 31 N CB -0.600 37.911 38.487 0.040 0.000 0.912 31 N HN 0.826 nan 8.380 nan 0.000 0.545 32 N N -0.471 118.264 118.700 0.059 0.000 2.666 32 N HA -0.230 4.509 4.740 -0.001 0.000 0.274 32 N C 1.245 176.812 175.510 0.095 0.000 1.043 32 N CA 1.458 54.545 53.050 0.063 0.000 0.782 32 N CB -1.306 37.201 38.487 0.034 0.000 0.912 32 N HN 0.899 nan 8.380 nan 0.000 0.556 33 G N -0.607 108.292 108.800 0.165 0.000 2.302 33 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.263 33 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.263 33 G C 1.062 176.043 174.900 0.134 0.000 0.995 33 G CA 0.548 45.784 45.100 0.227 0.000 0.622 33 G HN 0.389 nan 8.290 nan 0.000 0.538 34 L N 0.050 121.326 121.223 0.089 0.000 2.129 34 L HA 0.100 4.440 4.340 -0.001 0.000 0.212 34 L C 1.541 178.440 176.870 0.048 0.000 1.087 34 L CA 1.310 56.184 54.840 0.058 0.000 0.757 34 L CB -0.659 41.427 42.059 0.044 0.000 0.896 34 L HN 0.305 nan 8.230 nan 0.000 0.434 35 V N -0.823 119.126 119.914 0.058 0.000 2.604 35 V HA 0.301 4.421 4.120 -0.001 0.000 0.305 35 V C -0.183 175.930 176.094 0.030 0.000 1.043 35 V CA -1.089 61.236 62.300 0.042 0.000 0.888 35 V CB 2.076 33.929 31.823 0.051 0.000 0.995 35 V HN 0.083 nan 8.190 nan 0.000 0.429 36 E N 3.222 123.394 120.200 -0.048 0.000 2.092 36 E HA 0.393 4.743 4.350 -0.001 0.000 0.271 36 E C -0.445 176.072 176.600 -0.139 0.000 0.919 36 E CA -0.586 55.685 56.400 -0.215 0.000 0.760 36 E CB 1.859 31.186 29.700 -0.622 0.000 1.106 36 E HN 0.449 nan 8.360 nan 0.000 0.408 37 R N 3.829 124.306 120.500 -0.039 0.000 2.230 37 R HA 0.138 4.478 4.340 -0.001 0.000 0.337 37 R C -1.031 175.248 176.300 -0.034 0.000 1.063 37 R CA -0.423 55.720 56.100 0.071 0.000 0.935 37 R CB 0.148 30.577 30.300 0.214 0.000 1.121 37 R HN 0.473 nan 8.270 nan 0.000 0.486 38 Y N 4.833 125.181 120.300 0.080 0.000 2.616 38 Y HA 0.083 4.633 4.550 -0.001 0.000 0.350 38 Y C 0.441 176.337 175.900 -0.007 0.000 1.119 38 Y CA -0.286 57.826 58.100 0.020 0.000 1.467 38 Y CB -0.282 38.153 38.460 -0.042 0.000 1.287 38 Y HN 0.601 nan 8.280 nan 0.000 0.504 39 H N -0.612 118.445 119.070 -0.023 0.000 2.505 39 H HA 0.322 4.877 4.556 -0.001 0.000 0.355 39 H C 0.098 175.437 175.328 0.019 0.000 1.179 39 H CA -0.973 55.084 56.048 0.014 0.000 1.343 39 H CB 0.779 30.552 29.762 0.019 0.000 1.501 39 H HN 0.578 nan 8.280 nan 0.000 0.569 40 D N 0.970 121.427 120.400 0.096 0.000 2.772 40 D HA -0.189 4.450 4.640 -0.001 0.000 0.233 40 D C 0.769 177.057 176.300 -0.021 0.000 1.143 40 D CA 0.704 54.735 54.000 0.051 0.000 0.700 40 D CB -0.772 40.082 40.800 0.090 0.000 1.076 40 D HN 0.626 nan 8.370 nan 0.000 0.430 41 L N -0.754 120.463 121.223 -0.011 0.000 2.156 41 L HA 0.058 4.397 4.340 -0.001 0.000 0.208 41 L C 1.306 178.175 176.870 -0.001 0.000 1.095 41 L CA 1.547 56.375 54.840 -0.020 0.000 0.770 41 L CB -0.095 41.956 42.059 -0.013 0.000 0.914 41 L HN 0.287 nan 8.230 nan 0.000 0.439 42 A N -0.494 122.336 122.820 0.016 0.000 2.612 42 A HA 0.617 4.937 4.320 -0.001 0.000 0.293 42 A C -1.861 175.747 177.584 0.040 0.000 1.075 42 A CA -0.475 51.580 52.037 0.031 0.000 0.680 42 A CB 1.592 20.598 19.000 0.010 0.000 1.279 42 A HN -0.058 nan 8.150 nan 0.000 0.411 43 L N 1.738 122.994 121.223 0.056 0.000 2.325 43 L HA 0.685 5.025 4.340 -0.001 0.000 0.281 43 L C -0.894 176.001 176.870 0.041 0.000 1.004 43 L CA -0.397 54.470 54.840 0.045 0.000 0.823 43 L CB 1.648 43.733 42.059 0.042 0.000 1.236 43 L HN 0.483 nan 8.230 nan 0.000 0.415 44 V N 4.942 124.869 119.914 0.022 0.000 2.508 44 V HA 0.283 4.403 4.120 -0.001 0.000 0.281 44 V C 0.162 176.263 176.094 0.011 0.000 1.041 44 V CA -0.253 62.052 62.300 0.009 0.000 1.016 44 V CB 0.817 32.637 31.823 -0.005 0.000 0.984 44 V HN 0.752 nan 8.190 nan 0.000 0.478 45 E N 5.648 125.855 120.200 0.013 0.000 2.437 45 E HA 0.488 4.838 4.350 -0.001 0.000 0.238 45 E C -1.128 175.474 176.600 0.003 0.000 0.969 45 E CA -0.220 56.184 56.400 0.007 0.000 0.759 45 E CB 1.542 31.245 29.700 0.006 0.000 1.283 45 E HN 0.580 nan 8.360 nan 0.000 0.416 46 I N 4.231 124.801 120.570 -0.001 0.000 2.439 46 I HA 0.121 4.290 4.170 -0.001 0.000 0.283 46 I C 0.863 176.980 176.117 -0.001 0.000 1.023 46 I CA -0.472 60.827 61.300 -0.002 0.000 1.100 46 I CB 1.343 39.338 38.000 -0.009 0.000 1.238 46 I HN 0.381 nan 8.210 nan 0.000 0.445 47 L N 3.635 124.858 121.223 0.000 0.000 2.179 47 L HA 0.116 4.456 4.340 -0.001 0.000 0.208 47 L C 0.806 177.677 176.870 0.001 0.000 1.096 47 L CA 0.954 55.794 54.840 -0.000 0.000 0.779 47 L CB -1.285 40.774 42.059 -0.001 0.000 0.922 47 L HN 0.569 nan 8.230 nan 0.000 0.443 48 E N 0.763 120.964 120.200 0.002 0.000 2.414 48 E HA -0.062 4.288 4.350 -0.001 0.000 0.263 48 E C 0.886 177.487 176.600 0.002 0.000 1.000 48 E CA 0.017 56.418 56.400 0.002 0.000 0.914 48 E CB 0.586 30.288 29.700 0.004 0.000 0.948 48 E HN 0.069 nan 8.360 nan 0.000 0.444 49 Q N 2.209 122.010 119.800 0.002 0.000 2.245 49 Q HA -0.117 4.222 4.340 -0.001 0.000 0.201 49 Q C 0.455 176.456 176.000 0.002 0.000 0.955 49 Q CA 1.340 57.144 55.803 0.002 0.000 0.870 49 Q CB 0.321 29.060 28.738 0.002 0.000 0.945 49 Q HN 0.601 nan 8.270 nan 0.000 0.461 50 D N -1.549 118.852 120.400 0.002 0.000 2.491 50 D HA 0.038 4.678 4.640 -0.001 0.000 0.228 50 D C 0.361 176.662 176.300 0.002 0.000 1.183 50 D CA -0.086 53.916 54.000 0.003 0.000 0.827 50 D CB 0.089 40.891 40.800 0.004 0.000 0.989 50 D HN 0.151 nan 8.370 nan 0.000 0.494 51 R N -0.506 119.995 120.500 0.000 0.000 2.565 51 R HA 0.145 4.484 4.340 -0.001 0.000 0.347 51 R C -0.249 176.047 176.300 -0.007 0.000 1.010 51 R CA -0.190 55.910 56.100 -0.001 0.000 1.126 51 R CB 0.891 31.192 30.300 0.002 0.000 1.331 51 R HN -0.010 nan 8.270 nan 0.000 0.552 52 T N 2.493 117.042 114.554 -0.007 0.000 2.875 52 T HA 0.283 4.633 4.350 -0.001 0.000 0.307 52 T C -0.516 174.176 174.700 -0.013 0.000 1.013 52 T CA -0.036 62.056 62.100 -0.013 0.000 0.970 52 T CB 0.463 69.325 68.868 -0.010 0.000 0.986 52 T HN -0.168 nan 8.240 nan 0.000 0.536 53 L N 4.001 125.212 121.223 -0.019 0.000 2.346 53 L HA 0.617 4.957 4.340 -0.001 0.000 0.274 53 L C -0.015 176.844 176.870 -0.019 0.000 1.007 53 L CA -1.069 53.763 54.840 -0.013 0.000 0.818 53 L CB 1.618 43.672 42.059 -0.008 0.000 1.284 53 L HN 0.563 nan 8.230 nan 0.000 0.424 54 I N 2.153 122.718 120.570 -0.008 0.000 2.359 54 I HA 0.568 4.737 4.170 -0.001 0.000 0.294 54 I C 0.183 176.305 176.117 0.008 0.000 0.987 54 I CA -0.080 61.217 61.300 -0.005 0.000 1.225 54 I CB 1.682 39.682 38.000 -0.000 0.000 1.366 54 I HN 0.727 nan 8.210 nan 0.000 0.466 55 S N 5.922 121.633 115.700 0.018 0.000 2.671 55 S HA 0.753 5.222 4.470 -0.001 0.000 0.277 55 S C -0.925 173.713 174.600 0.062 0.000 1.165 55 S CA -0.880 57.343 58.200 0.038 0.000 0.822 55 S CB 1.929 65.155 63.200 0.043 0.000 1.150 55 S HN 0.421 nan 8.310 nan 0.000 0.479 56 I N 1.215 121.830 120.570 0.075 0.000 2.498 56 I HA 0.423 4.592 4.170 -0.001 0.000 0.290 56 I C -1.167 175.026 176.117 0.126 0.000 1.032 56 I CA -0.647 60.713 61.300 0.100 0.000 1.073 56 I CB 2.023 40.061 38.000 0.063 0.000 1.251 56 I HN 0.648 nan 8.210 nan 0.000 0.426 57 N N 4.866 123.681 118.700 0.191 0.000 2.446 57 N HA 0.344 5.084 4.740 -0.001 0.000 0.265 57 N C -0.734 174.895 175.510 0.199 0.000 0.975 57 N CA -0.774 52.387 53.050 0.187 0.000 0.928 57 N CB 1.403 40.019 38.487 0.215 0.000 1.160 57 N HN 0.437 nan 8.380 nan 0.000 0.495 58 R N 2.415 122.994 120.500 0.131 0.000 2.204 58 R HA 0.622 4.961 4.340 -0.001 0.000 0.341 58 R C -1.172 175.200 176.300 0.120 0.000 1.035 58 R CA -0.465 55.698 56.100 0.105 0.000 0.887 58 R CB 0.370 30.704 30.300 0.057 0.000 1.114 58 R HN 0.528 nan 8.270 nan 0.000 0.473 59 A N 4.390 127.311 122.820 0.169 0.000 2.330 59 A HA 0.350 4.669 4.320 -0.001 0.000 0.327 59 A C -0.647 177.031 177.584 0.156 0.000 1.155 59 A CA -0.826 51.319 52.037 0.180 0.000 0.803 59 A CB 1.357 20.508 19.000 0.252 0.000 1.208 59 A HN 0.677 nan 8.150 nan 0.000 0.477 60 Q N 1.877 121.759 119.800 0.136 0.000 2.373 60 Q HA 0.293 4.632 4.340 -0.001 0.000 0.255 60 Q C -2.293 173.805 176.000 0.163 0.000 0.980 60 Q CA -1.663 54.209 55.803 0.115 0.000 0.882 60 Q CB 0.540 29.331 28.738 0.088 0.000 1.249 60 Q HN 0.504 nan 8.270 nan 0.000 0.438 61 P HA 0.124 nan 4.420 nan 0.000 0.276 61 P C -1.001 176.382 177.300 0.139 0.000 1.230 61 P CA -0.166 63.028 63.100 0.156 0.000 0.776 61 P CB 0.583 32.308 31.700 0.041 0.000 0.888 62 A N 3.962 126.911 122.820 0.216 0.000 2.386 62 A HA 0.146 4.466 4.320 -0.001 0.000 0.248 62 A C 0.535 178.114 177.584 -0.009 0.000 1.082 62 A CA -0.344 51.722 52.037 0.049 0.000 0.789 62 A CB -0.293 18.611 19.000 -0.159 0.000 1.025 62 A HN 0.556 nan 8.150 nan 0.000 0.490 63 N N 0.216 118.893 118.700 -0.038 0.000 2.514 63 N HA 0.397 5.136 4.740 -0.001 0.000 0.277 63 N C -0.629 174.861 175.510 -0.034 0.000 1.126 63 N CA -0.016 53.007 53.050 -0.045 0.000 0.978 63 N CB 0.999 39.467 38.487 -0.032 0.000 1.106 63 N HN 0.616 nan 8.380 nan 0.000 0.461 64 L N 0.814 122.014 121.223 -0.038 0.000 2.334 64 L HA 0.687 5.027 4.340 -0.001 0.000 0.275 64 L C -1.897 174.981 176.870 0.013 0.000 1.036 64 L CA -1.706 53.144 54.840 0.017 0.000 0.807 64 L CB 0.142 42.228 42.059 0.046 0.000 1.231 64 L HN 0.327 nan 8.230 nan 0.000 0.438 65 P HA 0.162 nan 4.420 nan 0.000 0.268 65 P C -0.996 176.342 177.300 0.063 0.000 1.204 65 P CA -0.140 63.006 63.100 0.077 0.000 0.768 65 P CB 1.317 33.050 31.700 0.056 0.000 0.842 66 L N 2.266 123.557 121.223 0.113 0.000 2.260 66 L HA 0.322 4.662 4.340 -0.001 0.000 0.289 66 L C 0.586 177.452 176.870 -0.008 0.000 1.057 66 L CA 0.151 55.011 54.840 0.033 0.000 0.811 66 L CB 1.088 43.217 42.059 0.117 0.000 1.184 66 L HN 0.530 nan 8.230 nan 0.000 0.429 67 T N 5.984 120.513 114.554 -0.042 0.000 2.824 67 T HA 0.664 5.014 4.350 -0.001 0.000 0.282 67 T C -0.565 174.120 174.700 -0.025 0.000 0.993 67 T CA -0.615 61.478 62.100 -0.012 0.000 0.967 67 T CB 0.735 69.620 68.868 0.028 0.000 0.960 67 T HN 0.472 nan 8.240 nan 0.000 0.441 68 I N 3.325 123.889 120.570 -0.009 0.000 2.740 68 I HA 0.668 4.838 4.170 -0.001 0.000 0.303 68 I C 0.186 176.337 176.117 0.056 0.000 1.044 68 I CA -1.016 60.277 61.300 -0.011 0.000 1.064 68 I CB 2.333 40.328 38.000 -0.009 0.000 1.249 68 I HN 0.949 nan 8.210 nan 0.000 0.433 69 H N 1.918 121.032 119.070 0.072 0.000 3.627 69 H HA 0.392 4.948 4.556 -0.001 0.000 0.262 69 H C -0.993 174.332 175.328 -0.004 0.000 1.166 69 H CA -0.348 55.710 56.048 0.017 0.000 1.122 69 H CB 0.266 30.030 29.762 0.003 0.000 1.787 69 H HN 0.845 nan 8.280 nan 0.000 0.783 70 E N 1.269 121.374 120.200 -0.159 0.000 2.430 70 E HA 0.681 5.031 4.350 -0.001 0.000 0.279 70 E C -1.707 174.802 176.600 -0.152 0.000 1.003 70 E CA -1.099 55.225 56.400 -0.126 0.000 0.801 70 E CB 2.706 32.327 29.700 -0.131 0.000 1.313 70 E HN 0.060 nan 8.360 nan 0.000 0.459 71 L N 0.615 121.777 121.223 -0.101 0.000 2.393 71 L HA 0.503 4.843 4.340 -0.001 0.000 0.260 71 L C -0.695 176.216 176.870 0.069 0.000 1.002 71 L CA -0.901 53.921 54.840 -0.031 0.000 0.818 71 L CB 2.356 44.470 42.059 0.091 0.000 1.369 71 L HN 0.786 nan 8.230 nan 0.000 0.412 72 E N 1.446 121.618 120.200 -0.047 0.000 2.281 72 E HA 0.828 5.178 4.350 -0.001 0.000 0.262 72 E C -1.207 175.195 176.600 -0.330 0.000 0.933 72 E CA -1.058 55.255 56.400 -0.145 0.000 0.809 72 E CB 2.583 32.094 29.700 -0.316 0.000 1.242 72 E HN 0.591 nan 8.360 nan 0.000 0.418 73 R N -0.118 120.058 120.500 -0.539 0.000 2.680 73 R HA 0.430 4.769 4.340 -0.001 0.000 0.269 73 R C -1.307 174.613 176.300 -0.633 0.000 1.026 73 R CA -0.821 54.904 56.100 -0.625 0.000 0.889 73 R CB 1.132 30.781 30.300 -1.085 0.000 1.241 73 R HN 0.591 nan 8.270 nan 0.000 0.463 74 H N 1.471 120.439 119.070 -0.170 0.000 2.718 74 H HA 0.232 4.788 4.556 -0.001 0.000 0.295 74 H C -2.112 173.158 175.328 -0.098 0.000 1.051 74 H CA -1.914 54.079 56.048 -0.091 0.000 1.260 74 H CB 1.852 31.612 29.762 -0.003 0.000 1.403 74 H HN 0.462 nan 8.280 nan 0.000 0.488 75 P HA -0.065 nan 4.420 nan 0.000 0.223 75 P C 1.197 178.495 177.300 -0.003 0.000 1.151 75 P CA 0.881 63.950 63.100 -0.052 0.000 0.787 75 P CB 0.445 32.103 31.700 -0.069 0.000 0.788 76 L N -2.855 118.383 121.223 0.025 0.000 2.607 76 L HA 0.402 4.741 4.340 -0.001 0.000 0.228 76 L C 1.023 177.909 176.870 0.026 0.000 1.123 76 L CA -0.199 54.654 54.840 0.023 0.000 0.890 76 L CB -0.026 42.047 42.059 0.024 0.000 1.103 76 L HN -0.018 nan 8.230 nan 0.000 0.468 77 G N -0.502 108.323 108.800 0.043 0.000 2.547 77 G HA2 0.366 4.325 3.960 -0.001 0.000 0.291 77 G HA3 0.366 4.325 3.960 -0.001 0.000 0.291 77 G C -0.626 174.292 174.900 0.030 0.000 1.471 77 G CA -0.341 44.773 45.100 0.022 0.000 0.798 77 G HN -0.095 nan 8.290 nan 0.000 0.504 78 T N -1.872 112.694 114.554 0.020 0.000 2.766 78 T HA 0.553 4.902 4.350 -0.001 0.000 0.295 78 T C 0.096 174.762 174.700 -0.056 0.000 1.024 78 T CA -0.150 61.968 62.100 0.030 0.000 1.018 78 T CB 1.677 70.570 68.868 0.043 0.000 1.002 78 T HN 0.791 nan 8.240 nan 0.000 0.532 79 Q N -0.018 119.743 119.800 -0.066 0.000 2.275 79 Q HA 0.560 4.899 4.340 -0.001 0.000 0.258 79 Q C -1.681 174.139 176.000 -0.299 0.000 0.960 79 Q CA -0.855 54.804 55.803 -0.239 0.000 0.801 79 Q CB 1.459 30.044 28.738 -0.254 0.000 1.302 79 Q HN 1.056 nan 8.270 nan 0.000 0.433 80 A N 4.066 126.634 122.820 -0.419 0.000 2.324 80 A HA 0.851 5.170 4.320 -0.001 0.000 0.330 80 A C -1.449 175.814 177.584 -0.535 0.000 1.165 80 A CA -0.414 51.409 52.037 -0.356 0.000 0.813 80 A CB 0.602 19.501 19.000 -0.168 0.000 1.197 80 A HN 0.681 nan 8.150 nan 0.000 0.484 81 F N 1.311 121.237 119.950 -0.039 0.000 2.539 81 F HA 0.599 5.126 4.527 -0.001 0.000 0.318 81 F C -0.607 175.211 175.800 0.030 0.000 1.135 81 F CA -0.421 57.562 58.000 -0.028 0.000 0.915 81 F CB 2.214 41.095 39.000 -0.199 0.000 1.176 81 F HN 0.279 nan 8.300 nan 0.000 0.440 82 I N 5.234 125.953 120.570 0.249 0.000 2.468 82 I HA 0.379 4.549 4.170 -0.001 0.000 0.285 82 I C -2.291 173.848 176.117 0.037 0.000 1.039 82 I CA -2.138 59.239 61.300 0.129 0.000 1.074 82 I CB 1.563 39.598 38.000 0.058 0.000 1.228 82 I HN 0.239 nan 8.210 nan 0.000 0.436 86 G N 1.535 110.297 108.800 -0.064 0.000 2.176 86 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.252 86 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.252 86 G C -0.257 174.639 174.900 -0.006 0.000 1.024 86 G CA 0.419 45.500 45.100 -0.031 0.000 0.755 86 G HN 0.316 nan 8.290 nan 0.000 0.507 87 E N -0.618 119.569 120.200 -0.022 0.000 2.373 87 E HA 0.477 4.826 4.350 -0.001 0.000 0.267 87 E C 0.900 177.598 176.600 0.162 0.000 1.032 87 E CA -0.455 55.967 56.400 0.036 0.000 0.889 87 E CB 1.350 31.023 29.700 -0.045 0.000 0.984 87 E HN 0.182 nan 8.360 nan 0.000 0.425 88 V N 4.130 124.162 119.914 0.197 0.000 2.811 88 V HA 0.282 4.402 4.120 -0.001 0.000 0.302 88 V C -0.103 176.200 176.094 0.347 0.000 1.063 88 V CA 0.309 62.725 62.300 0.192 0.000 1.088 88 V CB -0.404 31.503 31.823 0.141 0.000 0.982 88 V HN 0.631 nan 8.190 nan 0.000 0.485 89 F N 2.479 122.413 119.950 -0.027 0.000 2.745 89 F HA 0.880 5.406 4.527 -0.001 0.000 0.316 89 F C -1.196 174.493 175.800 -0.186 0.000 1.155 89 F CA -1.175 56.816 58.000 -0.017 0.000 0.937 89 F CB 1.768 40.883 39.000 0.192 0.000 1.361 89 F HN 0.175 nan 8.300 nan 0.000 0.472 90 V N 2.245 122.023 119.914 -0.228 0.000 2.604 90 V HA 0.751 4.870 4.120 -0.001 0.000 0.305 90 V C -0.650 175.334 176.094 -0.182 0.000 1.043 90 V CA -0.547 61.596 62.300 -0.261 0.000 0.888 90 V CB 1.739 33.541 31.823 -0.035 0.000 0.995 90 V HN 0.965 nan 8.190 nan 0.000 0.429 91 V N 2.741 122.625 119.914 -0.050 0.000 2.914 91 V HA 0.931 5.050 4.120 -0.001 0.000 0.314 91 V C -0.964 175.271 176.094 0.236 0.000 1.084 91 V CA -0.757 61.647 62.300 0.172 0.000 0.963 91 V CB 2.181 34.169 31.823 0.275 0.000 1.025 91 V HN 0.526 nan 8.190 nan 0.000 0.432 92 V N 3.408 123.509 119.914 0.313 0.000 2.623 92 V HA 0.805 4.924 4.120 -0.001 0.000 0.304 92 V C -0.251 175.989 176.094 0.244 0.000 1.054 92 V CA -0.111 62.311 62.300 0.203 0.000 0.882 92 V CB 1.609 33.542 31.823 0.183 0.000 1.002 92 V HN 1.302 nan 8.190 nan 0.000 0.424 93 V N 1.220 121.192 119.914 0.096 0.000 3.078 93 V HA 1.112 5.231 4.120 -0.001 0.000 0.311 93 V C -0.354 175.736 176.094 -0.006 0.000 1.138 93 V CA -0.756 61.579 62.300 0.059 0.000 1.007 93 V CB 1.833 33.560 31.823 -0.159 0.000 1.045 93 V HN 1.487 nan 8.190 nan 0.000 0.432 94 A N 2.427 125.384 122.820 0.227 0.000 2.604 94 A HA 0.858 5.178 4.320 -0.001 0.000 0.295 94 A C -1.046 176.854 177.584 0.525 0.000 1.067 94 A CA -0.784 51.451 52.037 0.330 0.000 0.683 94 A CB 1.488 20.598 19.000 0.183 0.000 1.281 94 A HN 1.027 nan 8.150 nan 0.000 0.407 95 L N 0.836 122.338 121.223 0.466 0.000 2.657 95 L HA 0.841 5.181 4.340 -0.001 0.000 0.240 95 L C 0.925 178.048 176.870 0.421 0.000 1.151 95 L CA -0.091 54.984 54.840 0.392 0.000 0.831 95 L CB 0.907 43.088 42.059 0.204 0.000 1.539 95 L HN 1.491 nan 8.230 nan 0.000 0.511 96 G N -0.107 108.904 108.800 0.351 0.000 3.101 96 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.672 96 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.672 96 G C -0.639 174.532 174.900 0.452 0.000 1.331 96 G CA -0.595 44.700 45.100 0.324 0.000 0.925 96 G HN 0.539 nan 8.290 nan 0.000 0.596 97 D N 1.096 121.652 120.400 0.261 0.000 2.087 97 D HA -0.040 4.600 4.640 -0.001 0.000 0.201 97 D C 1.714 178.179 176.300 0.274 0.000 0.980 97 D CA 1.514 55.640 54.000 0.211 0.000 0.849 97 D CB 0.190 41.060 40.800 0.117 0.000 1.001 97 D HN 0.505 nan 8.370 nan 0.000 0.452 98 D N 0.283 120.815 120.400 0.220 0.000 2.240 98 D HA 0.068 4.707 4.640 -0.001 0.000 0.206 98 D C 0.406 176.870 176.300 0.274 0.000 0.963 98 D CA 0.747 54.877 54.000 0.217 0.000 0.863 98 D CB 0.909 41.775 40.800 0.110 0.000 0.973 98 D HN 0.186 nan 8.370 nan 0.000 0.501 99 K N 0.047 120.531 120.400 0.140 0.000 2.512 99 K HA 0.382 4.702 4.320 -0.001 0.000 0.263 99 K C -2.864 173.435 176.600 -0.502 0.000 0.966 99 K CA -1.949 54.203 56.287 -0.225 0.000 0.851 99 K CB 2.730 35.123 32.500 -0.179 0.000 1.395 99 K HN -0.313 nan 8.250 nan 0.000 0.440 100 P HA -0.112 nan 4.420 nan 0.000 0.260 100 P C -0.974 176.142 177.300 -0.306 0.000 1.185 100 P CA 0.277 62.867 63.100 -0.849 0.000 0.763 100 P CB 0.263 31.516 31.700 -0.745 0.000 0.776 101 D N 4.498 124.829 120.400 -0.114 0.000 2.374 101 D HA 0.005 4.644 4.640 -0.001 0.000 0.240 101 D C 1.077 177.366 176.300 -0.019 0.000 1.229 101 D CA -0.176 53.808 54.000 -0.027 0.000 0.895 101 D CB 0.295 41.124 40.800 0.048 0.000 1.046 101 D HN 0.037 nan 8.370 nan 0.000 0.498 102 L N 3.305 124.500 121.223 -0.047 0.000 2.187 102 L HA -0.177 4.163 4.340 -0.001 0.000 0.213 102 L C 2.373 179.239 176.870 -0.006 0.000 1.100 102 L CA 1.319 56.136 54.840 -0.038 0.000 0.765 102 L CB -1.632 40.397 42.059 -0.051 0.000 0.904 102 L HN 0.504 nan 8.230 nan 0.000 0.437 103 S N -1.705 114.000 115.700 0.009 0.000 2.507 103 S HA -0.100 4.369 4.470 -0.001 0.000 0.235 103 S C 1.602 176.236 174.600 0.057 0.000 0.988 103 S CA 1.076 59.290 58.200 0.024 0.000 0.944 103 S CB -0.626 62.587 63.200 0.022 0.000 0.762 103 S HN 0.587 nan 8.310 nan 0.000 0.526 104 T N -1.082 113.525 114.554 0.088 0.000 3.069 104 T HA 0.381 4.730 4.350 -0.001 0.000 0.252 104 T C 0.226 175.043 174.700 0.194 0.000 1.053 104 T CA -0.557 61.652 62.100 0.182 0.000 0.964 104 T CB -0.361 68.645 68.868 0.231 0.000 1.005 104 T HN 0.282 nan 8.240 nan 0.000 0.532 105 L N 2.791 124.057 121.223 0.072 0.000 2.433 105 L HA 0.454 4.793 4.340 -0.001 0.000 0.275 105 L C -0.092 176.730 176.870 -0.079 0.000 1.128 105 L CA 0.134 54.973 54.840 -0.001 0.000 0.875 105 L CB 0.003 42.047 42.059 -0.023 0.000 1.171 105 L HN 0.161 nan 8.230 nan 0.000 0.463 106 R N 3.871 124.261 120.500 -0.185 0.000 2.771 106 R HA 0.867 5.206 4.340 -0.001 0.000 0.274 106 R C -1.309 174.717 176.300 -0.456 0.000 0.987 106 R CA -0.856 55.020 56.100 -0.372 0.000 0.908 106 R CB 1.904 31.933 30.300 -0.452 0.000 1.213 106 R HN 0.701 nan 8.270 nan 0.000 0.468 107 A N 2.273 124.717 122.820 -0.627 0.000 2.350 107 A HA 0.828 5.147 4.320 -0.001 0.000 0.324 107 A C -1.290 175.826 177.584 -0.781 0.000 1.118 107 A CA -0.478 51.262 52.037 -0.496 0.000 0.783 107 A CB 0.698 19.503 19.000 -0.325 0.000 1.236 107 A HN 0.550 nan 8.150 nan 0.000 0.457 108 F N 0.622 120.516 119.950 -0.094 0.000 2.588 108 F HA 0.644 5.171 4.527 -0.001 0.000 0.314 108 F C -0.156 175.515 175.800 -0.215 0.000 1.069 108 F CA -0.622 57.295 58.000 -0.137 0.000 0.931 108 F CB 2.192 41.118 39.000 -0.122 0.000 1.260 108 F HN 0.538 nan 8.300 nan 0.000 0.465 109 I N 1.645 122.197 120.570 -0.030 0.000 2.474 109 I HA 0.468 4.638 4.170 -0.001 0.000 0.294 109 I C -0.020 175.949 176.117 -0.246 0.000 1.005 109 I CA -0.257 60.916 61.300 -0.211 0.000 1.113 109 I CB 1.757 39.634 38.000 -0.206 0.000 1.289 109 I HN 0.791 nan 8.210 nan 0.000 0.436 110 T N 2.271 116.587 114.554 -0.398 0.000 2.788 110 T HA 0.239 4.588 4.350 -0.001 0.000 0.280 110 T C 0.609 175.194 174.700 -0.191 0.000 0.984 110 T CA -0.428 61.463 62.100 -0.349 0.000 0.972 110 T CB 0.858 69.419 68.868 -0.510 0.000 1.039 110 T HN 0.725 nan 8.240 nan 0.000 0.530 111 N N -0.978 117.639 118.700 -0.138 0.000 2.230 111 N HA 0.278 5.017 4.740 -0.001 0.000 0.202 111 N C 1.387 176.873 175.510 -0.040 0.000 1.119 111 N CA 0.275 53.280 53.050 -0.075 0.000 0.851 111 N CB -0.063 38.382 38.487 -0.070 0.000 0.990 111 N HN 1.236 nan 8.380 nan 0.000 0.497 112 G N 0.139 108.926 108.800 -0.023 0.000 2.217 112 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.246 112 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.246 112 G C 0.431 175.332 174.900 0.001 0.000 0.990 112 G CA 0.298 45.409 45.100 0.018 0.000 0.627 112 G HN 0.394 nan 8.290 nan 0.000 0.522 113 E N 0.396 120.577 120.200 -0.031 0.000 2.548 113 E HA 0.203 4.553 4.350 -0.001 0.000 0.206 113 E C 0.667 177.233 176.600 -0.057 0.000 1.005 113 E CA 0.256 56.625 56.400 -0.051 0.000 0.951 113 E CB 0.585 30.239 29.700 -0.077 0.000 1.035 113 E HN 0.727 nan 8.360 nan 0.000 0.470 114 Q N -0.316 119.468 119.800 -0.026 0.000 2.375 114 Q HA 0.628 4.967 4.340 -0.001 0.000 0.271 114 Q C -0.080 175.979 176.000 0.099 0.000 1.074 114 Q CA -0.677 55.099 55.803 -0.045 0.000 0.808 114 Q CB 2.413 31.058 28.738 -0.155 0.000 1.327 114 Q HN 0.110 nan 8.270 nan 0.000 0.441 115 G N 0.078 108.912 108.800 0.056 0.000 2.667 115 G HA2 0.748 4.708 3.960 -0.001 0.000 0.310 115 G HA3 0.748 4.708 3.960 -0.001 0.000 0.310 115 G C -0.961 173.926 174.900 -0.021 0.000 1.259 115 G CA -0.611 44.584 45.100 0.159 0.000 1.019 115 G HN 0.516 nan 8.290 nan 0.000 0.496 116 V N -2.150 117.749 119.914 -0.026 0.000 3.007 116 V HA 0.695 4.814 4.120 -0.001 0.000 0.311 116 V C -0.800 175.150 176.094 -0.241 0.000 1.120 116 V CA -1.258 60.863 62.300 -0.298 0.000 0.980 116 V CB 2.049 33.504 31.823 -0.614 0.000 1.033 116 V HN 0.769 nan 8.190 nan 0.000 0.429 117 N N 1.843 120.420 118.700 -0.206 0.000 2.531 117 N HA 0.417 5.156 4.740 -0.001 0.000 0.268 117 N C -1.520 173.908 175.510 -0.138 0.000 1.023 117 N CA -0.447 52.510 53.050 -0.156 0.000 0.896 117 N CB 1.194 39.647 38.487 -0.057 0.000 1.233 117 N HN 0.806 nan 8.380 nan 0.000 0.512 118 Y N 2.192 122.484 120.300 -0.013 0.000 2.544 118 Y HA 0.054 4.604 4.550 -0.001 0.000 0.330 118 Y C 1.174 177.058 175.900 -0.026 0.000 1.136 118 Y CA -0.068 57.988 58.100 -0.074 0.000 1.417 118 Y CB 0.195 38.495 38.460 -0.267 0.000 1.229 118 Y HN 0.405 nan 8.280 nan 0.000 0.532 119 H N 2.287 121.434 119.070 0.129 0.000 2.836 119 H HA 0.117 4.673 4.556 -0.001 0.000 0.368 119 H C 0.116 175.487 175.328 0.072 0.000 1.164 119 H CA -0.718 55.370 56.048 0.066 0.000 1.425 119 H CB 0.532 30.309 29.762 0.024 0.000 1.414 119 H HN 0.513 nan 8.280 nan 0.000 0.614 120 R N 1.671 122.273 120.500 0.170 0.000 2.585 120 R HA -0.127 4.213 4.340 -0.001 0.000 0.275 120 R C 0.585 176.917 176.300 0.052 0.000 1.018 120 R CA 0.175 56.328 56.100 0.089 0.000 1.072 120 R CB 0.051 30.373 30.300 0.038 0.000 0.953 120 R HN 0.784 nan 8.270 nan 0.000 0.419 121 N N -0.576 118.119 118.700 -0.009 0.000 2.984 121 N HA -0.166 4.573 4.740 -0.001 0.000 0.227 121 N C -0.984 174.373 175.510 -0.255 0.000 0.903 121 N CA 0.939 53.891 53.050 -0.162 0.000 0.995 121 N CB -0.602 37.817 38.487 -0.112 0.000 1.065 121 N HN 0.294 nan 8.380 nan 0.000 0.585 122 V N 1.375 121.262 119.914 -0.044 0.000 2.508 122 V HA 0.149 4.269 4.120 -0.001 0.000 0.281 122 V C 0.610 176.728 176.094 0.040 0.000 1.041 122 V CA -0.305 62.028 62.300 0.055 0.000 1.016 122 V CB -0.002 31.957 31.823 0.227 0.000 0.984 122 V HN 0.165 nan 8.190 nan 0.000 0.478 123 W N 5.562 126.960 121.300 0.164 0.000 2.264 123 W HA 0.458 5.118 4.660 -0.001 0.000 0.331 123 W C 0.660 177.252 176.519 0.122 0.000 1.364 123 W CA 0.194 57.582 57.345 0.072 0.000 1.253 123 W CB -0.034 29.450 29.460 0.041 0.000 1.215 123 W HN 0.857 nan 8.180 nan 0.000 0.561 124 H N -1.865 117.263 119.070 0.096 0.000 2.960 124 H HA 0.344 4.900 4.556 -0.001 0.000 0.323 124 H C -1.117 174.230 175.328 0.031 0.000 1.326 124 H CA -1.283 54.752 56.048 -0.021 0.000 1.124 124 H CB 1.049 30.489 29.762 -0.537 0.000 1.853 124 H HN 0.483 nan 8.280 nan 0.000 0.536 125 H N 1.040 120.167 119.070 0.095 0.000 2.582 125 H HA 0.238 4.793 4.556 -0.001 0.000 0.345 125 H C -2.321 173.051 175.328 0.072 0.000 1.104 125 H CA -1.710 54.389 56.048 0.085 0.000 1.390 125 H CB 1.146 31.040 29.762 0.220 0.000 1.461 125 H HN 0.484 nan 8.280 nan 0.000 0.551 126 P HA -0.155 nan 4.420 nan 0.000 0.264 126 P C -0.284 177.174 177.300 0.264 0.000 1.173 126 P CA -0.022 63.084 63.100 0.010 0.000 0.761 126 P CB 0.357 31.997 31.700 -0.099 0.000 0.794 127 L N 5.401 126.657 121.223 0.055 0.000 2.540 127 L HA 0.216 4.555 4.340 -0.001 0.000 0.276 127 L C -0.384 176.530 176.870 0.073 0.000 1.212 127 L CA 0.742 55.474 54.840 -0.179 0.000 0.893 127 L CB -1.113 40.637 42.059 -0.516 0.000 1.138 127 L HN 0.268 nan 8.230 nan 0.000 0.491 128 F N 3.505 123.433 119.950 -0.036 0.000 2.626 128 F HA 0.902 5.429 4.527 -0.001 0.000 0.311 128 F C -0.415 175.499 175.800 0.190 0.000 1.088 128 F CA -0.805 57.245 58.000 0.083 0.000 0.949 128 F CB 0.635 39.708 39.000 0.122 0.000 1.322 128 F HN 0.625 nan 8.300 nan 0.000 0.461 129 A N 2.105 125.171 122.820 0.409 0.000 2.242 129 A HA 0.560 4.880 4.320 -0.001 0.000 0.304 129 A C -1.676 176.228 177.584 0.534 0.000 1.100 129 A CA -0.616 51.666 52.037 0.408 0.000 0.860 129 A CB 0.904 20.081 19.000 0.295 0.000 1.168 129 A HN 1.021 nan 8.150 nan 0.000 0.503 130 W N 0.754 122.186 121.300 0.220 0.000 2.411 130 W HA 0.393 5.053 4.660 -0.001 0.000 0.317 130 W C -0.287 176.284 176.519 0.085 0.000 1.030 130 W CA -0.212 57.241 57.345 0.180 0.000 1.239 130 W CB 1.091 30.647 29.460 0.159 0.000 1.304 130 W HN 1.068 nan 8.180 nan 0.000 0.437 131 Q N 0.951 120.524 119.800 -0.377 0.000 2.816 131 Q HA -0.322 4.017 4.340 -0.001 0.000 0.176 131 Q C 0.309 176.211 176.000 -0.164 0.000 2.348 131 Q CA 2.309 57.867 55.803 -0.408 0.000 0.831 131 Q CB -1.251 27.171 28.738 -0.527 0.000 0.775 131 Q HN 0.680 nan 8.270 nan 0.000 0.809 132 R N 0.229 120.694 120.500 -0.059 0.000 2.707 132 R HA 0.666 5.006 4.340 -0.001 0.000 0.272 132 R C -0.698 175.602 176.300 0.001 0.000 1.011 132 R CA 0.027 56.106 56.100 -0.035 0.000 0.893 132 R CB 1.097 31.371 30.300 -0.043 0.000 1.233 132 R HN 0.105 nan 8.270 nan 0.000 0.464 133 V N 2.100 122.012 119.914 -0.004 0.000 2.617 133 V HA 0.357 4.477 4.120 -0.001 0.000 0.304 133 V C 0.320 176.390 176.094 -0.041 0.000 1.040 133 V CA 0.524 62.828 62.300 0.006 0.000 1.149 133 V CB 1.225 33.050 31.823 0.004 0.000 0.914 133 V HN 0.911 nan 8.190 nan 0.000 0.487 134 T N 3.762 118.276 114.554 -0.066 0.000 2.886 134 T HA 0.329 4.679 4.350 -0.001 0.000 0.292 134 T C -0.910 173.610 174.700 -0.301 0.000 1.012 134 T CA -0.614 61.325 62.100 -0.267 0.000 0.982 134 T CB 1.393 69.986 68.868 -0.459 0.000 1.018 134 T HN 0.641 nan 8.240 nan 0.000 0.451 135 D N 1.876 122.084 120.400 -0.321 0.000 2.232 135 D HA 0.417 5.056 4.640 -0.001 0.000 0.242 135 D C -0.839 175.263 176.300 -0.330 0.000 1.093 135 D CA -0.107 53.778 54.000 -0.193 0.000 0.845 135 D CB 0.671 41.410 40.800 -0.101 0.000 1.124 135 D HN 0.322 nan 8.370 nan 0.000 0.467 136 F N 2.006 121.918 119.950 -0.064 0.000 2.402 136 F HA 0.229 4.756 4.527 0.000 0.000 0.355 136 F C 0.279 176.102 175.800 0.038 0.000 1.123 136 F CA -1.158 56.807 58.000 -0.058 0.000 1.021 136 F CB 1.154 40.102 39.000 -0.086 0.000 1.160 136 F HN 0.109 nan 8.300 nan 0.000 0.451 137 L N 3.899 125.223 121.223 0.168 0.000 2.455 137 L HA 0.321 4.661 4.340 -0.001 0.000 0.272 137 L C -0.050 176.905 176.870 0.141 0.000 1.174 137 L CA 0.876 55.785 54.840 0.115 0.000 0.869 137 L CB 0.291 42.379 42.059 0.049 0.000 1.130 137 L HN 0.580 nan 8.230 nan 0.000 0.474 138 T N 6.368 120.970 114.554 0.081 0.000 2.848 138 T HA 0.651 5.000 4.350 -0.001 0.000 0.285 138 T C -0.703 173.944 174.700 -0.089 0.000 0.995 138 T CA -0.155 61.927 62.100 -0.030 0.000 0.970 138 T CB 1.058 69.957 68.868 0.052 0.000 0.976 138 T HN 0.342 nan 8.240 nan 0.000 0.441 139 I N 4.572 125.037 120.570 -0.174 0.000 2.439 139 I HA 0.539 4.708 4.170 -0.001 0.000 0.283 139 I C -0.584 175.427 176.117 -0.176 0.000 1.023 139 I CA -0.409 60.816 61.300 -0.126 0.000 1.100 139 I CB 1.530 39.480 38.000 -0.085 0.000 1.238 139 I HN 0.712 nan 8.210 nan 0.000 0.445 140 D N 3.518 123.837 120.400 -0.136 0.000 2.792 140 D HA 0.258 4.897 4.640 -0.001 0.000 0.335 140 D C 0.256 176.506 176.300 -0.082 0.000 1.353 140 D CA -0.875 53.038 54.000 -0.146 0.000 0.839 140 D CB 0.873 41.528 40.800 -0.241 0.000 1.396 140 D HN 0.177 nan 8.370 nan 0.000 0.479 141 R N 0.009 120.467 120.500 -0.070 0.000 2.285 141 R HA 0.318 4.657 4.340 -0.001 0.000 0.213 141 R C 1.161 177.454 176.300 -0.011 0.000 1.068 141 R CA 0.906 56.989 56.100 -0.028 0.000 1.004 141 R CB -0.822 29.474 30.300 -0.006 0.000 0.873 141 R HN 0.695 nan 8.270 nan 0.000 0.467 142 G N 0.074 108.864 108.800 -0.017 0.000 2.804 142 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.230 142 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.230 142 G C 0.229 175.150 174.900 0.034 0.000 1.386 142 G CA -0.357 44.750 45.100 0.011 0.000 0.875 142 G HN 0.660 nan 8.290 nan 0.000 0.557 143 G N -2.235 106.591 108.800 0.043 0.000 2.877 143 G HA2 0.202 4.162 3.960 -0.001 0.000 0.279 143 G HA3 0.202 4.162 3.960 -0.001 0.000 0.279 143 G C 0.717 175.659 174.900 0.070 0.000 1.431 143 G CA 0.542 45.671 45.100 0.050 0.000 0.883 143 G HN 2.056 nan 8.290 nan 0.000 0.547 144 S N 0.660 116.398 115.700 0.062 0.000 2.593 144 S HA 0.206 4.676 4.470 -0.001 0.000 0.236 144 S C 0.723 175.354 174.600 0.052 0.000 0.991 144 S CA 0.534 58.776 58.200 0.069 0.000 0.963 144 S CB -0.157 63.076 63.200 0.055 0.000 0.865 144 S HN 0.903 nan 8.310 nan 0.000 0.488 145 D N 1.003 121.432 120.400 0.049 0.000 2.377 145 D HA 0.166 4.805 4.640 -0.001 0.000 0.245 145 D C 0.470 176.791 176.300 0.036 0.000 1.196 145 D CA 0.352 54.372 54.000 0.034 0.000 0.962 145 D CB -0.014 40.804 40.800 0.030 0.000 1.127 145 D HN 0.211 nan 8.370 nan 0.000 0.471 146 N N -0.547 118.162 118.700 0.014 0.000 2.701 146 N HA -0.184 4.555 4.740 -0.001 0.000 0.252 146 N C 0.062 175.552 175.510 -0.035 0.000 1.002 146 N CA 0.991 54.040 53.050 -0.001 0.000 0.758 146 N CB -2.334 36.160 38.487 0.010 0.000 0.937 146 N HN 0.753 nan 8.380 nan 0.000 0.538 147 C N 1.451 120.707 119.300 -0.075 0.000 2.281 147 C HA 0.590 5.050 4.460 -0.001 0.000 0.323 147 C C -0.832 174.054 174.990 -0.172 0.000 1.270 147 C CA -1.175 57.708 59.018 -0.225 0.000 1.559 147 C CB -0.077 27.535 27.740 -0.213 0.000 2.239 147 C HN 0.620 nan 8.230 nan 0.000 0.488 148 D N 4.425 124.704 120.400 -0.202 0.000 2.256 148 D HA 0.445 5.084 4.640 -0.001 0.000 0.250 148 D C -0.351 175.962 176.300 0.021 0.000 1.093 148 D CA 0.100 54.062 54.000 -0.064 0.000 0.882 148 D CB 1.920 42.702 40.800 -0.031 0.000 1.185 148 D HN 0.411 nan 8.370 nan 0.000 0.437 149 V N 2.557 122.524 119.914 0.088 0.000 2.540 149 V HA 0.321 4.441 4.120 -0.001 0.000 0.302 149 V C -0.101 176.057 176.094 0.107 0.000 1.035 149 V CA -0.647 61.711 62.300 0.095 0.000 0.873 149 V CB 2.155 33.981 31.823 0.004 0.000 0.992 149 V HN 0.378 nan 8.190 nan 0.000 0.428 150 E N 2.200 122.434 120.200 0.056 0.000 2.260 150 E HA 0.321 4.670 4.350 -0.001 0.000 0.266 150 E C -0.438 176.091 176.600 -0.118 0.000 0.887 150 E CA -0.341 56.002 56.400 -0.096 0.000 0.777 150 E CB 2.259 31.747 29.700 -0.353 0.000 1.205 150 E HN 0.809 nan 8.360 nan 0.000 0.414 151 S N 3.033 118.696 115.700 -0.061 0.000 2.561 151 S HA 0.195 4.664 4.470 -0.001 0.000 0.294 151 S C 0.752 175.305 174.600 -0.077 0.000 1.294 151 S CA -0.209 57.978 58.200 -0.022 0.000 1.055 151 S CB -0.053 63.147 63.200 0.001 0.000 0.819 151 S HN 0.482 nan 8.310 nan 0.000 0.503 152 I N -1.959 118.588 120.570 -0.037 0.000 3.108 152 I HA 0.699 4.869 4.170 -0.001 0.000 0.312 152 I C -3.079 173.035 176.117 -0.006 0.000 1.095 152 I CA -3.623 57.643 61.300 -0.057 0.000 1.000 152 I CB 1.398 39.353 38.000 -0.075 0.000 1.229 152 I HN 0.290 nan 8.210 nan 0.000 0.454 153 P HA 0.055 nan 4.420 nan 0.000 0.267 153 P C -0.766 176.544 177.300 0.017 0.000 1.205 153 P CA 0.097 63.193 63.100 -0.007 0.000 0.765 153 P CB 0.389 32.076 31.700 -0.021 0.000 0.828 154 E N 3.615 123.835 120.200 0.034 0.000 2.452 154 E HA -0.021 4.328 4.350 -0.001 0.000 0.261 154 E C -0.384 176.231 176.600 0.024 0.000 0.987 154 E CA 0.181 56.616 56.400 0.058 0.000 0.926 154 E CB 0.257 29.985 29.700 0.046 0.000 0.934 154 E HN 0.391 nan 8.360 nan 0.000 0.452 155 Q N 2.790 122.603 119.800 0.023 0.000 2.472 155 Q HA 0.341 4.680 4.340 -0.001 0.000 0.281 155 Q C -1.307 174.682 176.000 -0.017 0.000 0.997 155 Q CA -0.987 54.812 55.803 -0.007 0.000 0.828 155 Q CB 1.253 29.976 28.738 -0.026 0.000 1.443 155 Q HN 0.509 nan 8.270 nan 0.000 0.390 156 E N 2.285 122.468 120.200 -0.028 0.000 2.151 156 E HA 0.395 4.744 4.350 -0.001 0.000 0.275 156 E C -0.914 175.644 176.600 -0.069 0.000 0.936 156 E CA -0.663 55.721 56.400 -0.027 0.000 0.777 156 E CB 1.132 30.828 29.700 -0.007 0.000 1.108 156 E HN 0.543 nan 8.360 nan 0.000 0.401 157 L N 3.606 124.779 121.223 -0.084 0.000 2.416 157 L HA 0.237 4.577 4.340 -0.001 0.000 0.272 157 L C 0.048 176.754 176.870 -0.273 0.000 1.161 157 L CA -0.618 54.077 54.840 -0.243 0.000 0.845 157 L CB 0.820 42.703 42.059 -0.294 0.000 1.119 157 L HN 0.557 nan 8.230 nan 0.000 0.464 158 C N 3.668 122.723 119.300 -0.409 0.000 2.369 158 C HA 0.490 4.950 4.460 -0.001 0.000 0.322 158 C C 0.479 175.231 174.990 -0.396 0.000 1.258 158 C CA -0.583 58.287 59.018 -0.246 0.000 1.487 158 C CB 0.115 27.785 27.740 -0.117 0.000 2.165 158 C HN 0.768 nan 8.230 nan 0.000 0.483 159 F N 4.182 124.150 119.950 0.030 0.000 2.684 159 F HA 0.388 4.915 4.527 -0.000 0.000 0.298 159 F C 1.554 177.370 175.800 0.026 0.000 1.120 159 F CA 0.232 58.248 58.000 0.026 0.000 1.332 159 F CB -0.437 38.620 39.000 0.095 0.000 0.986 159 F HN 0.794 nan 8.300 nan 0.000 0.524 160 A N 0.000 122.888 122.820 0.114 0.000 2.254 160 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 160 A CA 0.000 52.085 52.037 0.080 0.000 0.836 160 A CB 0.000 19.023 19.000 0.038 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486