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 3fj9_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLWLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.828 175.800 0.046 0.000 0.967 1 F CA 0.000 58.028 58.000 0.047 0.000 1.383 1 F CB 0.000 39.021 39.000 0.035 0.000 1.145 2 N N 3.095 121.793 118.700 -0.003 0.000 2.430 2 N HA 0.467 5.207 4.740 0.000 0.000 0.265 2 N C -0.577 174.850 175.510 -0.138 0.000 1.100 2 N CA 0.117 53.143 53.050 -0.039 0.000 0.961 2 N CB 1.620 40.119 38.487 0.020 0.000 1.075 2 N HN 0.295 nan 8.380 nan 0.000 0.478 3 L N 3.734 124.846 121.223 -0.185 0.000 2.331 3 L HA 0.545 4.885 4.340 0.000 0.000 0.275 3 L C -1.902 174.908 176.870 -0.100 0.000 1.022 3 L CA -1.846 52.876 54.840 -0.198 0.000 0.812 3 L CB 1.668 43.562 42.059 -0.274 0.000 1.257 3 L HN 0.254 nan 8.230 nan 0.000 0.435 4 P HA 0.307 nan 4.420 nan 0.000 0.276 4 P C -2.632 174.631 177.300 -0.061 0.000 1.244 4 P CA -1.253 61.815 63.100 -0.054 0.000 0.801 4 P CB 0.040 31.716 31.700 -0.040 0.000 1.006 5 P HA 0.413 nan 4.420 nan 0.000 0.276 5 P C -0.091 177.161 177.300 -0.079 0.000 1.261 5 P CA 0.194 63.257 63.100 -0.061 0.000 0.800 5 P CB 0.371 32.045 31.700 -0.043 0.000 1.066 6 G N 0.593 109.333 108.800 -0.099 0.000 2.697 6 G HA2 0.021 3.982 3.960 0.000 0.000 0.686 6 G HA3 0.021 3.982 3.960 0.000 0.000 0.686 6 G C -0.873 173.876 174.900 -0.252 0.000 1.179 6 G CA -0.405 44.622 45.100 -0.122 0.000 0.765 6 G HN 0.978 nan 8.290 nan 0.000 0.649 7 N N -1.127 117.406 118.700 -0.278 0.000 2.906 7 N HA 0.753 5.493 4.740 0.000 0.000 0.327 7 N C 0.114 175.343 175.510 -0.468 0.000 1.344 7 N CA -0.919 51.830 53.050 -0.502 0.000 0.823 7 N CB 0.619 38.953 38.487 -0.255 0.000 1.351 7 N HN 0.491 nan 8.380 nan 0.000 0.604 8 Y N -1.566 118.761 120.300 0.045 0.000 2.612 8 Y HA 0.462 5.012 4.550 0.000 0.000 0.250 8 Y C 1.121 177.045 175.900 0.041 0.000 1.175 8 Y CA -0.681 57.449 58.100 0.051 0.000 1.205 8 Y CB -0.019 38.482 38.460 0.068 0.000 1.201 8 Y HN 0.415 nan 8.280 nan 0.000 0.532 9 K N 1.108 121.568 120.400 0.100 0.000 2.074 9 K HA -0.120 4.200 4.320 0.000 0.000 0.209 9 K C 0.410 177.051 176.600 0.069 0.000 1.048 9 K CA 1.415 57.746 56.287 0.073 0.000 0.926 9 K CB 0.070 32.589 32.500 0.031 0.000 0.713 9 K HN 0.228 nan 8.250 nan 0.000 0.444 10 K N 0.247 120.684 120.400 0.063 0.000 2.350 10 K HA 0.311 4.631 4.320 0.000 0.000 0.241 10 K C -2.620 174.015 176.600 0.059 0.000 0.994 10 K CA -2.302 54.015 56.287 0.049 0.000 0.839 10 K CB 1.639 34.156 32.500 0.027 0.000 1.244 10 K HN -0.146 nan 8.250 nan 0.000 0.443 11 P HA 0.041 nan 4.420 nan 0.000 0.272 11 P C -1.181 176.137 177.300 0.030 0.000 1.240 11 P CA 0.001 63.118 63.100 0.029 0.000 0.791 11 P CB 0.687 32.388 31.700 0.002 0.000 0.978 12 K N 0.133 120.551 120.400 0.030 0.000 2.571 12 K HA 0.474 4.794 4.320 0.000 0.000 0.289 12 K C -1.453 175.171 176.600 0.039 0.000 1.028 12 K CA -0.924 55.387 56.287 0.040 0.000 0.895 12 K CB 0.763 33.309 32.500 0.077 0.000 1.534 12 K HN 0.307 nan 8.250 nan 0.000 0.421 13 L N 1.118 122.385 121.223 0.073 0.000 2.331 13 L HA 0.529 4.869 4.340 0.000 0.000 0.275 13 L C -0.249 176.772 176.870 0.253 0.000 1.022 13 L CA -1.227 53.692 54.840 0.132 0.000 0.812 13 L CB 1.249 43.363 42.059 0.092 0.000 1.257 13 L HN 0.396 nan 8.230 nan 0.000 0.435 14 L N 2.708 124.109 121.223 0.295 0.000 2.295 14 L HA 0.342 4.682 4.340 0.000 0.000 0.281 14 L C -1.045 176.152 176.870 0.545 0.000 1.018 14 L CA -0.509 54.535 54.840 0.339 0.000 0.841 14 L CB 1.008 43.098 42.059 0.052 0.000 1.218 14 L HN 0.458 nan 8.230 nan 0.000 0.424 15 Y N 3.873 124.399 120.300 0.377 0.000 2.350 15 Y HA 0.263 4.813 4.550 0.000 0.000 0.340 15 Y C -0.079 175.835 175.900 0.023 0.000 1.006 15 Y CA -0.469 57.701 58.100 0.117 0.000 1.166 15 Y CB 1.152 39.627 38.460 0.025 0.000 1.168 15 Y HN 0.575 nan 8.280 nan 0.000 0.502 16 C N 6.595 125.480 119.300 -0.691 0.000 2.273 16 C HA 0.328 4.788 4.460 0.000 0.000 0.328 16 C C 1.423 175.836 174.990 -0.962 0.000 1.275 16 C CA 0.174 58.658 59.018 -0.890 0.000 1.704 16 C CB -0.823 26.399 27.740 -0.863 0.000 2.326 16 C HN 1.056 nan 8.230 nan 0.000 0.517 17 S N 4.244 119.548 115.700 -0.661 0.000 2.447 17 S HA -0.162 4.308 4.470 0.000 0.000 0.233 17 S C 1.673 176.067 174.600 -0.344 0.000 1.006 17 S CA 1.417 59.368 58.200 -0.415 0.000 0.957 17 S CB -0.480 62.620 63.200 -0.167 0.000 0.773 17 S HN 0.885 nan 8.310 nan 0.000 0.507 18 N N 2.740 121.216 118.700 -0.373 0.000 2.060 18 N HA -0.081 4.659 4.740 0.000 0.000 0.195 18 N C 1.436 176.838 175.510 -0.180 0.000 1.028 18 N CA 2.002 54.897 53.050 -0.258 0.000 0.861 18 N CB -0.810 37.520 38.487 -0.262 0.000 1.029 18 N HN 0.562 nan 8.380 nan 0.000 0.428 19 G N -3.217 105.479 108.800 -0.175 0.000 3.342 19 G HA2 0.368 4.328 3.960 0.000 0.000 0.252 19 G HA3 0.368 4.328 3.960 0.000 0.000 0.252 19 G C 0.465 175.128 174.900 -0.395 0.000 1.011 19 G CA 0.264 45.297 45.100 -0.111 0.000 0.869 19 G HN 0.600 nan 8.290 nan 0.000 0.514 20 G N 0.357 108.854 108.800 -0.506 0.000 2.212 20 G HA2 -0.212 3.748 3.960 0.000 0.000 0.255 20 G HA3 -0.212 3.748 3.960 0.000 0.000 0.255 20 G C -0.207 174.223 174.900 -0.784 0.000 1.062 20 G CA 0.165 44.878 45.100 -0.645 0.000 0.815 20 G HN 0.749 nan 8.290 nan 0.000 0.497 21 H N -1.443 117.283 119.070 -0.573 0.000 2.573 21 H HA 0.699 5.255 4.556 0.000 0.000 0.351 21 H C -0.087 175.002 175.328 -0.398 0.000 1.163 21 H CA -0.757 55.071 56.048 -0.368 0.000 1.205 21 H CB 0.948 30.612 29.762 -0.163 0.000 1.605 21 H HN 0.131 nan 8.280 nan 0.000 0.525 22 F N 1.261 121.335 119.950 0.206 0.000 2.385 22 F HA 0.168 4.695 4.527 0.000 0.000 0.336 22 F C 0.133 176.026 175.800 0.155 0.000 1.100 22 F CA -0.899 57.221 58.000 0.200 0.000 1.116 22 F CB 0.635 39.744 39.000 0.182 0.000 1.166 22 F HN 0.283 nan 8.300 nan 0.000 0.511 23 L N 4.339 125.750 121.223 0.315 0.000 2.455 23 L HA 0.268 4.608 4.340 0.000 0.000 0.272 23 L C -0.074 176.862 176.870 0.110 0.000 1.174 23 L CA 0.327 55.260 54.840 0.156 0.000 0.869 23 L CB 0.082 42.149 42.059 0.015 0.000 1.130 23 L HN 0.690 nan 8.230 nan 0.000 0.474 24 R N 5.152 125.696 120.500 0.073 0.000 2.686 24 R HA 0.643 4.983 4.340 0.000 0.000 0.286 24 R C -1.463 174.848 176.300 0.018 0.000 0.969 24 R CA -0.665 55.476 56.100 0.069 0.000 0.898 24 R CB 1.164 31.525 30.300 0.101 0.000 1.183 24 R HN 0.740 nan 8.270 nan 0.000 0.456 25 I N 6.176 126.755 120.570 0.015 0.000 2.437 25 I HA 0.237 4.407 4.170 0.000 0.000 0.279 25 I C -0.231 175.840 176.117 -0.078 0.000 1.028 25 I CA -0.625 60.658 61.300 -0.028 0.000 1.142 25 I CB 1.463 39.438 38.000 -0.041 0.000 1.266 25 I HN 0.454 nan 8.210 nan 0.000 0.461 26 L N 7.523 128.670 121.223 -0.127 0.000 2.453 26 L HA 0.215 4.555 4.340 0.000 0.000 0.261 26 L C -1.270 175.438 176.870 -0.269 0.000 1.179 26 L CA -1.279 53.390 54.840 -0.286 0.000 0.813 26 L CB 0.428 42.383 42.059 -0.173 0.000 1.110 26 L HN 0.305 nan 8.230 nan 0.000 0.466 27 P HA -0.179 nan 4.420 nan 0.000 0.218 27 P C 0.607 177.853 177.300 -0.089 0.000 1.148 27 P CA 1.124 64.111 63.100 -0.189 0.000 0.822 27 P CB 0.007 31.608 31.700 -0.166 0.000 0.784 28 D N -1.630 118.721 120.400 -0.082 0.000 2.363 28 D HA 0.023 4.663 4.640 0.000 0.000 0.226 28 D C 1.413 177.708 176.300 -0.009 0.000 1.020 28 D CA 0.813 54.792 54.000 -0.035 0.000 0.892 28 D CB -1.084 39.698 40.800 -0.031 0.000 0.900 28 D HN 0.246 nan 8.370 nan 0.000 0.531 29 G N 0.079 108.869 108.800 -0.015 0.000 2.176 29 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 29 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 29 G C 0.494 175.423 174.900 0.047 0.000 0.979 29 G CA 0.538 45.658 45.100 0.033 0.000 0.641 29 G HN 0.785 nan 8.290 nan 0.000 0.530 30 T N -1.529 113.030 114.554 0.010 0.000 2.899 30 T HA 0.625 4.975 4.350 0.000 0.000 0.295 30 T C 0.035 174.736 174.700 0.002 0.000 1.033 30 T CA -0.144 61.965 62.100 0.015 0.000 1.084 30 T CB 2.664 71.528 68.868 -0.006 0.000 0.979 30 T HN 0.859 nan 8.240 nan 0.000 0.532 31 V N 3.634 123.554 119.914 0.009 0.000 2.487 31 V HA 0.630 4.750 4.120 0.000 0.000 0.298 31 V C -0.612 175.473 176.094 -0.015 0.000 1.028 31 V CA -0.642 61.654 62.300 -0.007 0.000 0.860 31 V CB 1.359 33.179 31.823 -0.005 0.000 0.991 31 V HN 1.234 nan 8.190 nan 0.000 0.427 32 D N 3.156 123.545 120.400 -0.018 0.000 3.103 32 D HA 0.637 5.278 4.640 0.000 0.000 0.337 32 D C -0.248 176.040 176.300 -0.019 0.000 1.356 32 D CA -0.253 53.725 54.000 -0.036 0.000 0.951 32 D CB 1.564 42.337 40.800 -0.045 0.000 1.438 32 D HN 0.712 nan 8.370 nan 0.000 0.562 33 G N -1.745 107.014 108.800 -0.068 0.000 2.563 33 G HA2 0.567 4.527 3.960 0.000 0.000 0.302 33 G HA3 0.567 4.527 3.960 0.000 0.000 0.302 33 G C -1.346 173.592 174.900 0.064 0.000 1.301 33 G CA -0.495 44.603 45.100 -0.004 0.000 0.965 33 G HN 0.565 nan 8.290 nan 0.000 0.480 34 T N -0.825 113.887 114.554 0.263 0.000 2.900 34 T HA 0.426 4.776 4.350 0.000 0.000 0.303 34 T C 0.652 175.590 174.700 0.397 0.000 1.142 34 T CA -0.685 61.609 62.100 0.324 0.000 1.007 34 T CB 1.656 70.661 68.868 0.229 0.000 1.156 34 T HN 0.387 nan 8.240 nan 0.000 0.490 35 R N 1.081 121.761 120.500 0.300 0.000 2.280 35 R HA 0.105 4.445 4.340 0.000 0.000 0.195 35 R C -0.130 176.363 176.300 0.322 0.000 0.935 35 R CA -0.079 56.150 56.100 0.215 0.000 1.033 35 R CB 0.051 30.379 30.300 0.046 0.000 0.964 35 R HN 0.550 nan 8.270 nan 0.000 0.489 36 D N 1.675 122.229 120.400 0.257 0.000 2.348 36 D HA -0.023 4.617 4.640 0.000 0.000 0.259 36 D C 0.901 177.278 176.300 0.128 0.000 1.296 36 D CA 0.170 54.271 54.000 0.168 0.000 0.931 36 D CB 0.573 41.438 40.800 0.108 0.000 1.067 36 D HN -0.091 nan 8.370 nan 0.000 0.503 37 R N 2.038 122.583 120.500 0.074 0.000 2.285 37 R HA -0.090 4.250 4.340 0.000 0.000 0.213 37 R C 1.498 177.685 176.300 -0.187 0.000 1.068 37 R CA 1.076 57.053 56.100 -0.205 0.000 1.004 37 R CB 0.172 30.387 30.300 -0.141 0.000 0.873 37 R HN 0.468 nan 8.270 nan 0.000 0.467 38 S N -0.743 114.909 115.700 -0.080 0.000 2.548 38 S HA -0.028 4.442 4.470 0.000 0.000 0.215 38 S C 0.487 175.041 174.600 -0.077 0.000 0.976 38 S CA -0.396 57.758 58.200 -0.077 0.000 0.908 38 S CB 0.088 63.263 63.200 -0.042 0.000 0.781 38 S HN 0.178 nan 8.310 nan 0.000 0.519 39 D N 1.805 122.172 120.400 -0.055 0.000 2.533 39 D HA -0.035 4.605 4.640 0.000 0.000 0.236 39 D C 0.494 176.726 176.300 -0.113 0.000 1.137 39 D CA 0.334 54.309 54.000 -0.040 0.000 0.867 39 D CB 0.746 41.566 40.800 0.034 0.000 1.170 39 D HN 0.235 nan 8.370 nan 0.000 0.474 40 Q N 2.320 121.995 119.800 -0.207 0.000 2.444 40 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 40 Q C 0.458 176.199 176.000 -0.432 0.000 0.948 40 Q CA 0.694 56.298 55.803 -0.332 0.000 0.946 40 Q CB -0.002 28.498 28.738 -0.396 0.000 1.027 40 Q HN 0.601 nan 8.270 nan 0.000 0.513 41 H N -0.553 118.502 119.070 -0.024 0.000 2.505 41 H HA 0.189 4.745 4.556 0.000 0.000 0.286 41 H C 1.497 176.812 175.328 -0.022 0.000 1.072 41 H CA -0.078 55.956 56.048 -0.024 0.000 1.141 41 H CB 0.205 29.959 29.762 -0.014 0.000 1.550 41 H HN 0.190 nan 8.280 nan 0.000 0.547 42 I N -2.414 118.173 120.570 0.027 0.000 4.057 42 I HA 0.194 4.364 4.170 0.000 0.000 0.334 42 I C -0.261 175.844 176.117 -0.020 0.000 1.308 42 I CA -0.310 61.006 61.300 0.026 0.000 1.125 42 I CB 0.314 38.327 38.000 0.022 0.000 1.034 42 I HN -0.118 nan 8.210 nan 0.000 0.401 43 Q N 2.994 122.765 119.800 -0.049 0.000 2.296 43 Q HA 0.557 4.898 4.340 0.000 0.000 0.263 43 Q C -0.950 175.025 176.000 -0.043 0.000 1.026 43 Q CA 0.634 56.405 55.803 -0.054 0.000 0.912 43 Q CB 1.244 29.941 28.738 -0.068 0.000 1.198 43 Q HN 0.450 nan 8.270 nan 0.000 0.407 44 L N 2.145 123.346 121.223 -0.036 0.000 2.346 44 L HA 0.507 4.847 4.340 0.000 0.000 0.274 44 L C -0.373 176.481 176.870 -0.027 0.000 1.007 44 L CA -1.196 53.614 54.840 -0.049 0.000 0.818 44 L CB 1.862 43.877 42.059 -0.074 0.000 1.284 44 L HN 0.430 nan 8.230 nan 0.000 0.424 45 Q N 2.771 122.550 119.800 -0.035 0.000 2.368 45 Q HA 0.532 4.872 4.340 0.000 0.000 0.263 45 Q C -1.439 174.570 176.000 0.014 0.000 1.009 45 Q CA -0.361 55.444 55.803 0.002 0.000 0.818 45 Q CB 1.438 30.172 28.738 -0.007 0.000 1.239 45 Q HN 0.425 nan 8.270 nan 0.000 0.464 46 L N 2.345 123.594 121.223 0.044 0.000 2.379 46 L HA 0.724 5.064 4.340 0.000 0.000 0.269 46 L C -0.225 176.601 176.870 -0.073 0.000 1.084 46 L CA 0.152 54.977 54.840 -0.026 0.000 0.802 46 L CB 1.750 43.787 42.059 -0.036 0.000 1.175 46 L HN 0.870 nan 8.230 nan 0.000 0.448 47 S N 0.308 115.910 115.700 -0.164 0.000 2.536 47 S HA 0.907 5.377 4.470 0.000 0.000 0.271 47 S C -0.818 173.665 174.600 -0.195 0.000 1.134 47 S CA -0.760 57.384 58.200 -0.094 0.000 0.897 47 S CB 1.503 64.774 63.200 0.119 0.000 1.094 47 S HN 0.795 nan 8.310 nan 0.000 0.473 48 A N 0.974 123.706 122.820 -0.146 0.000 2.293 48 A HA 0.801 5.121 4.320 0.000 0.000 0.302 48 A C 0.595 178.205 177.584 0.043 0.000 1.119 48 A CA -0.253 51.736 52.037 -0.080 0.000 0.823 48 A CB 0.946 20.005 19.000 0.097 0.000 1.097 48 A HN 0.983 nan 8.150 nan 0.000 0.491 49 E N 0.583 120.776 120.200 -0.011 0.000 3.018 49 E HA 0.322 4.672 4.350 0.000 0.000 0.293 49 E C 0.446 177.068 176.600 0.037 0.000 0.886 49 E CA 0.603 57.014 56.400 0.020 0.000 1.132 49 E CB 0.144 29.775 29.700 -0.116 0.000 2.610 49 E HN 0.561 nan 8.360 nan 0.000 0.572 50 S N -0.107 115.605 115.700 0.020 0.000 2.669 50 S HA 0.396 4.866 4.470 0.000 0.000 0.270 50 S C -0.575 174.086 174.600 0.101 0.000 1.225 50 S CA -0.645 57.589 58.200 0.057 0.000 0.991 50 S CB 1.289 64.515 63.200 0.044 0.000 0.987 50 S HN 0.259 nan 8.310 nan 0.000 0.552 51 V N 1.929 121.931 119.914 0.147 0.000 2.617 51 V HA 0.285 4.405 4.120 0.000 0.000 0.304 51 V C 1.513 177.752 176.094 0.241 0.000 1.040 51 V CA 1.447 63.871 62.300 0.205 0.000 1.149 51 V CB -0.273 31.707 31.823 0.262 0.000 0.914 51 V HN 1.261 nan 8.190 nan 0.000 0.487 52 G N 3.657 112.543 108.800 0.143 0.000 2.179 52 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 52 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 52 G C -0.002 174.949 174.900 0.084 0.000 0.977 52 G CA 0.304 45.437 45.100 0.056 0.000 0.641 52 G HN 0.721 nan 8.290 nan 0.000 0.533 53 E N -0.223 120.017 120.200 0.068 0.000 2.183 53 E HA 0.619 4.969 4.350 0.000 0.000 0.271 53 E C 0.067 176.617 176.600 -0.083 0.000 0.919 53 E CA -0.453 55.941 56.400 -0.009 0.000 0.781 53 E CB 2.727 32.387 29.700 -0.067 0.000 1.140 53 E HN 0.823 nan 8.360 nan 0.000 0.402 54 V N -0.291 119.569 119.914 -0.091 0.000 3.114 54 V HA 0.548 4.668 4.120 0.000 0.000 0.308 54 V C -1.504 174.509 176.094 -0.135 0.000 1.168 54 V CA -0.946 61.259 62.300 -0.157 0.000 1.015 54 V CB 1.164 32.921 31.823 -0.110 0.000 1.050 54 V HN 0.549 nan 8.190 nan 0.000 0.433 55 Y N 1.793 122.123 120.300 0.050 0.000 2.387 55 Y HA 0.765 5.315 4.550 0.000 0.000 0.336 55 Y C 0.172 176.142 175.900 0.118 0.000 1.067 55 Y CA -1.006 57.190 58.100 0.160 0.000 1.114 55 Y CB 1.971 40.522 38.460 0.151 0.000 1.208 55 Y HN 0.579 nan 8.280 nan 0.000 0.458 56 I N 3.755 124.508 120.570 0.305 0.000 2.382 56 I HA 0.324 4.494 4.170 0.000 0.000 0.285 56 I C -0.535 175.600 176.117 0.029 0.000 1.007 56 I CA -0.688 60.631 61.300 0.032 0.000 1.142 56 I CB 1.218 39.082 38.000 -0.227 0.000 1.289 56 I HN 0.419 nan 8.210 nan 0.000 0.453 57 K N 4.371 124.730 120.400 -0.069 0.000 2.221 57 K HA 0.407 4.727 4.320 0.000 0.000 0.258 57 K C -0.283 176.191 176.600 -0.210 0.000 0.944 57 K CA -0.457 55.659 56.287 -0.283 0.000 0.823 57 K CB 1.952 34.159 32.500 -0.489 0.000 1.113 57 K HN 0.512 nan 8.250 nan 0.000 0.431 58 S N 2.138 117.706 115.700 -0.220 0.000 2.455 58 S HA -0.005 4.465 4.470 0.000 0.000 0.278 58 S C 1.258 175.787 174.600 -0.119 0.000 1.216 58 S CA -0.107 58.021 58.200 -0.121 0.000 1.055 58 S CB 0.464 63.619 63.200 -0.076 0.000 0.939 58 S HN 0.731 nan 8.310 nan 0.000 0.494 59 T N 2.110 116.614 114.554 -0.082 0.000 2.915 59 T HA -0.078 4.272 4.350 0.000 0.000 0.269 59 T C 1.402 176.069 174.700 -0.055 0.000 1.071 59 T CA 1.238 63.295 62.100 -0.071 0.000 1.132 59 T CB -0.273 68.563 68.868 -0.054 0.000 0.878 59 T HN 0.646 nan 8.240 nan 0.000 0.479 60 E N 1.925 122.104 120.200 -0.036 0.000 2.086 60 E HA -0.046 4.304 4.350 0.000 0.000 0.190 60 E C 2.227 178.840 176.600 0.021 0.000 0.975 60 E CA 1.672 58.064 56.400 -0.014 0.000 0.813 60 E CB -0.338 29.346 29.700 -0.027 0.000 0.768 60 E HN 0.733 nan 8.360 nan 0.000 0.457 61 T N -4.529 110.042 114.554 0.027 0.000 2.985 61 T HA 0.340 4.690 4.350 0.000 0.000 0.254 61 T C 1.532 176.205 174.700 -0.045 0.000 1.021 61 T CA 0.485 62.591 62.100 0.011 0.000 0.957 61 T CB 0.489 69.369 68.868 0.019 0.000 1.047 61 T HN 0.302 nan 8.240 nan 0.000 0.511 62 G N 1.500 110.238 108.800 -0.103 0.000 2.184 62 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 62 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 62 G C -0.092 174.635 174.900 -0.287 0.000 0.975 62 G CA 0.258 45.248 45.100 -0.183 0.000 0.642 62 G HN 0.709 nan 8.290 nan 0.000 0.536 63 Q N -0.730 118.949 119.800 -0.203 0.000 2.354 63 Q HA 0.576 4.916 4.340 0.000 0.000 0.244 63 Q C -0.525 175.296 176.000 -0.298 0.000 0.969 63 Q CA -0.270 55.442 55.803 -0.152 0.000 0.885 63 Q CB 0.735 29.446 28.738 -0.045 0.000 1.241 63 Q HN 0.428 nan 8.270 nan 0.000 0.461 64 Y N 0.494 120.776 120.300 -0.029 0.000 2.361 64 Y HA 0.271 4.821 4.550 0.000 0.000 0.332 64 Y C -0.162 175.722 175.900 -0.026 0.000 1.101 64 Y CA -1.035 57.061 58.100 -0.007 0.000 1.137 64 Y CB 0.876 39.344 38.460 0.013 0.000 1.207 64 Y HN 0.481 nan 8.280 nan 0.000 0.463 65 L N 3.406 124.722 121.223 0.154 0.000 2.418 65 L HA 0.543 4.883 4.340 0.000 0.000 0.274 65 L C -0.193 176.859 176.870 0.303 0.000 1.135 65 L CA 0.297 55.200 54.840 0.105 0.000 0.870 65 L CB -0.593 41.435 42.059 -0.052 0.000 1.154 65 L HN 0.722 nan 8.230 nan 0.000 0.462 66 A N 6.385 129.216 122.820 0.018 0.000 2.479 66 A HA 0.819 5.139 4.320 0.000 0.000 0.296 66 A C -1.038 176.584 177.584 0.064 0.000 1.121 66 A CA -0.731 51.241 52.037 -0.109 0.000 0.743 66 A CB 1.509 20.052 19.000 -0.762 0.000 1.323 66 A HN 0.762 nan 8.150 nan 0.000 0.415 67 M N 2.174 121.885 119.600 0.184 0.000 2.204 67 M HA 0.407 4.887 4.480 0.000 0.000 0.293 67 M C -1.368 175.172 176.300 0.401 0.000 0.994 67 M CA -0.606 54.901 55.300 0.344 0.000 0.925 67 M CB 1.422 34.245 32.600 0.371 0.000 1.577 67 M HN 0.937 nan 8.290 nan 0.000 0.439 68 D N 2.158 122.808 120.400 0.417 0.000 2.433 68 D HA 0.190 4.830 4.640 0.000 0.000 0.255 68 D C 1.067 177.507 176.300 0.233 0.000 1.226 68 D CA 0.050 54.233 54.000 0.305 0.000 1.015 68 D CB 0.310 41.164 40.800 0.091 0.000 1.091 68 D HN 0.695 nan 8.370 nan 0.000 0.527 69 T N -3.978 110.714 114.554 0.229 0.000 3.025 69 T HA -0.130 4.220 4.350 0.000 0.000 0.270 69 T C 0.781 175.583 174.700 0.170 0.000 1.126 69 T CA 0.859 63.102 62.100 0.239 0.000 1.105 69 T CB -0.279 68.721 68.868 0.220 0.000 0.884 69 T HN 0.366 nan 8.240 nan 0.000 0.522 70 D N 0.900 121.324 120.400 0.041 0.000 2.349 70 D HA 0.222 4.862 4.640 0.000 0.000 0.214 70 D C 1.607 177.698 176.300 -0.347 0.000 1.063 70 D CA 0.768 54.738 54.000 -0.051 0.000 0.847 70 D CB 0.302 41.073 40.800 -0.048 0.000 0.933 70 D HN 0.628 nan 8.370 nan 0.000 0.513 71 G N 0.855 109.348 108.800 -0.513 0.000 2.157 71 G HA2 -0.205 3.755 3.960 0.000 0.000 0.239 71 G HA3 -0.205 3.755 3.960 0.000 0.000 0.239 71 G C 0.130 174.798 174.900 -0.388 0.000 0.982 71 G CA -0.347 44.184 45.100 -0.949 0.000 0.650 71 G HN 0.182 nan 8.290 nan 0.000 0.527 72 L N 1.007 122.144 121.223 -0.144 0.000 2.307 72 L HA 0.554 4.894 4.340 0.000 0.000 0.282 72 L C 1.208 178.170 176.870 0.153 0.000 1.051 72 L CA -0.624 54.205 54.840 -0.018 0.000 0.804 72 L CB 1.188 43.238 42.059 -0.015 0.000 1.197 72 L HN 0.076 nan 8.230 nan 0.000 0.431 73 L N 4.233 125.543 121.223 0.145 0.000 2.439 73 L HA 0.276 4.617 4.340 0.000 0.000 0.269 73 L C -0.524 176.516 176.870 0.283 0.000 1.179 73 L CA -0.199 54.764 54.840 0.204 0.000 0.828 73 L CB 0.477 42.593 42.059 0.094 0.000 1.106 73 L HN 0.576 nan 8.230 nan 0.000 0.467 74 Y N -0.267 120.087 120.300 0.090 0.000 2.641 74 Y HA 0.646 5.196 4.550 0.000 0.000 0.333 74 Y C -0.329 175.620 175.900 0.083 0.000 1.174 74 Y CA -1.510 56.628 58.100 0.062 0.000 1.057 74 Y CB 0.936 39.427 38.460 0.053 0.000 1.322 74 Y HN 0.482 nan 8.280 nan 0.000 0.457 75 G N 1.274 110.124 108.800 0.084 0.000 2.333 75 G HA2 0.436 4.396 3.960 0.000 0.000 0.290 75 G HA3 0.436 4.396 3.960 0.000 0.000 0.290 75 G C -0.894 174.041 174.900 0.058 0.000 1.150 75 G CA -0.335 44.764 45.100 -0.002 0.000 0.895 75 G HN 0.747 nan 8.290 nan 0.000 0.444 76 S N 1.372 117.056 115.700 -0.027 0.000 2.525 76 S HA 0.244 4.714 4.470 0.000 0.000 0.290 76 S C 1.145 175.850 174.600 0.175 0.000 1.152 76 S CA -0.689 57.574 58.200 0.105 0.000 1.072 76 S CB 1.444 64.650 63.200 0.009 0.000 1.027 76 S HN 0.523 nan 8.310 nan 0.000 0.500 77 Q N 1.681 121.581 119.800 0.167 0.000 2.297 77 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 77 Q C 0.881 176.990 176.000 0.181 0.000 0.962 77 Q CA 0.891 56.782 55.803 0.145 0.000 0.879 77 Q CB -0.336 28.462 28.738 0.100 0.000 0.947 77 Q HN 0.880 nan 8.270 nan 0.000 0.462 78 T N -1.904 112.730 114.554 0.133 0.000 2.907 78 T HA 0.472 4.823 4.350 0.000 0.000 0.292 78 T C -2.780 171.767 174.700 -0.255 0.000 1.043 78 T CA -2.178 59.912 62.100 -0.017 0.000 1.003 78 T CB 2.902 71.745 68.868 -0.041 0.000 1.084 78 T HN -0.163 nan 8.240 nan 0.000 0.483 79 P HA 0.237 nan 4.420 nan 0.000 0.225 79 P C -0.851 176.219 177.300 -0.383 0.000 1.830 79 P CA -0.385 62.108 63.100 -1.011 0.000 1.051 79 P CB -0.532 30.028 31.700 -1.901 0.000 1.929 80 N N 0.384 118.999 118.700 -0.141 0.000 2.514 80 N HA 0.038 4.778 4.740 0.000 0.000 0.299 80 N C 1.286 176.803 175.510 0.010 0.000 1.292 80 N CA -0.724 52.302 53.050 -0.040 0.000 0.963 80 N CB -0.022 38.451 38.487 -0.023 0.000 1.124 80 N HN 0.114 nan 8.380 nan 0.000 0.580 81 E N -1.106 119.081 120.200 -0.022 0.000 2.267 81 E HA -0.223 4.127 4.350 0.000 0.000 0.197 81 E C 0.608 177.132 176.600 -0.128 0.000 0.998 81 E CA 1.240 57.596 56.400 -0.073 0.000 0.830 81 E CB -0.430 29.221 29.700 -0.080 0.000 0.751 81 E HN 0.664 nan 8.360 nan 0.000 0.491 82 E N -0.121 120.035 120.200 -0.073 0.000 2.481 82 E HA -0.016 4.334 4.350 0.000 0.000 0.195 82 E C 1.064 177.534 176.600 -0.216 0.000 1.047 82 E CA 0.465 56.813 56.400 -0.087 0.000 0.867 82 E CB 0.198 29.953 29.700 0.092 0.000 0.858 82 E HN 0.390 nan 8.360 nan 0.000 0.513 83 C N 0.698 119.901 119.300 -0.161 0.000 2.906 83 C HA 0.276 4.736 4.460 0.000 0.000 0.274 83 C C 0.936 175.772 174.990 -0.258 0.000 1.257 83 C CA -0.560 58.410 59.018 -0.080 0.000 1.695 83 C CB -0.534 27.301 27.740 0.158 0.000 1.958 83 C HN 0.269 nan 8.230 nan 0.000 0.619 84 L N 1.282 122.217 121.223 -0.480 0.000 2.281 84 L HA 0.309 4.649 4.340 0.000 0.000 0.285 84 L C -0.977 175.508 176.870 -0.642 0.000 1.074 84 L CA 0.104 54.610 54.840 -0.558 0.000 0.817 84 L CB 0.528 42.325 42.059 -0.437 0.000 1.168 84 L HN 0.422 nan 8.230 nan 0.000 0.434 85 W N 4.584 125.808 121.300 -0.126 0.000 2.606 85 W HA 0.499 5.159 4.660 0.000 0.000 0.332 85 W C -0.653 175.871 176.519 0.008 0.000 1.052 85 W CA -0.550 56.794 57.345 -0.003 0.000 1.223 85 W CB 1.228 30.750 29.460 0.102 0.000 1.383 85 W HN 0.176 nan 8.180 nan 0.000 0.524 86 L N 2.742 124.114 121.223 0.248 0.000 2.268 86 L HA 0.262 4.602 4.340 0.000 0.000 0.289 86 L C 0.348 177.286 176.870 0.113 0.000 1.064 86 L CA -0.429 54.493 54.840 0.136 0.000 0.824 86 L CB 0.556 42.668 42.059 0.087 0.000 1.202 86 L HN 0.482 nan 8.230 nan 0.000 0.433 87 E N 5.119 125.354 120.200 0.058 0.000 2.152 87 E HA 0.259 4.609 4.350 0.000 0.000 0.285 87 E C -0.750 175.759 176.600 -0.151 0.000 1.043 87 E CA -0.629 55.679 56.400 -0.154 0.000 0.839 87 E CB 0.640 30.351 29.700 0.019 0.000 1.069 87 E HN 0.427 nan 8.360 nan 0.000 0.399 88 R N 3.261 123.650 120.500 -0.185 0.000 2.807 88 R HA 0.363 4.703 4.340 0.000 0.000 0.276 88 R C -0.670 175.603 176.300 -0.045 0.000 0.979 88 R CA -1.165 54.887 56.100 -0.079 0.000 0.928 88 R CB 1.157 31.479 30.300 0.037 0.000 1.191 88 R HN 0.534 nan 8.270 nan 0.000 0.471 89 L N 1.291 122.504 121.223 -0.017 0.000 2.417 89 L HA 0.288 4.628 4.340 0.000 0.000 0.268 89 L C -0.265 176.663 176.870 0.096 0.000 1.158 89 L CA 0.418 55.273 54.840 0.024 0.000 0.819 89 L CB 0.537 42.601 42.059 0.008 0.000 1.112 89 L HN 0.576 nan 8.230 nan 0.000 0.458 90 E N 2.447 122.737 120.200 0.150 0.000 2.331 90 E HA 0.316 4.666 4.350 0.000 0.000 0.275 90 E C -0.750 176.003 176.600 0.255 0.000 0.895 90 E CA -0.310 56.213 56.400 0.205 0.000 0.753 90 E CB 1.217 31.050 29.700 0.222 0.000 1.216 90 E HN 0.604 nan 8.360 nan 0.000 0.434 91 E N 2.639 122.963 120.200 0.206 0.000 2.440 91 E HA -0.330 4.021 4.350 0.000 0.000 0.246 91 E C -0.674 176.027 176.600 0.169 0.000 1.165 91 E CA 0.823 57.344 56.400 0.201 0.000 0.726 91 E CB -1.530 28.348 29.700 0.297 0.000 1.271 91 E HN 0.786 nan 8.360 nan 0.000 0.397 92 N N -2.152 116.622 118.700 0.124 0.000 2.714 92 N HA -0.285 4.456 4.740 0.000 0.000 0.250 92 N C 0.289 175.865 175.510 0.110 0.000 1.117 92 N CA 1.669 54.771 53.050 0.087 0.000 0.719 92 N CB -0.819 37.702 38.487 0.057 0.000 1.081 92 N HN 0.665 nan 8.380 nan 0.000 0.557 93 H N -2.858 116.182 119.070 -0.050 0.000 1.801 93 H HA 0.226 4.782 4.556 0.000 0.000 0.144 93 H C -0.263 174.939 175.328 -0.211 0.000 1.031 93 H CA 0.166 56.092 56.048 -0.204 0.000 0.932 93 H CB 0.183 29.685 29.762 -0.433 0.000 0.732 93 H HN 0.139 nan 8.280 nan 0.000 0.326 94 Y N 0.970 121.263 120.300 -0.011 0.000 2.282 94 Y HA 0.376 4.926 4.550 0.000 0.000 0.335 94 Y C 0.256 176.148 175.900 -0.014 0.000 1.335 94 Y CA -0.490 57.578 58.100 -0.053 0.000 1.529 94 Y CB 0.339 38.823 38.460 0.040 0.000 1.429 94 Y HN 0.188 nan 8.280 nan 0.000 0.563 95 N N -0.356 118.482 118.700 0.231 0.000 2.362 95 N HA 0.435 5.175 4.740 0.000 0.000 0.298 95 N C -1.030 174.527 175.510 0.078 0.000 1.048 95 N CA -0.671 52.420 53.050 0.067 0.000 0.858 95 N CB 1.625 40.152 38.487 0.066 0.000 1.218 95 N HN 0.637 nan 8.380 nan 0.000 0.488 96 T N -1.478 113.007 114.554 -0.116 0.000 2.924 96 T HA 0.637 4.987 4.350 0.000 0.000 0.291 96 T C -1.169 173.328 174.700 -0.339 0.000 1.045 96 T CA -0.604 61.515 62.100 0.033 0.000 1.015 96 T CB 0.989 69.999 68.868 0.236 0.000 1.103 96 T HN 0.272 nan 8.240 nan 0.000 0.496 97 Y N 0.509 120.944 120.300 0.224 0.000 2.327 97 Y HA 0.577 5.128 4.550 0.000 0.000 0.325 97 Y C -0.198 175.865 175.900 0.273 0.000 0.999 97 Y CA -1.142 57.043 58.100 0.142 0.000 1.195 97 Y CB 1.344 39.678 38.460 -0.211 0.000 1.132 97 Y HN 0.581 nan 8.280 nan 0.000 0.455 98 I N 2.059 122.821 120.570 0.320 0.000 2.412 98 I HA 0.243 4.413 4.170 0.000 0.000 0.296 98 I C 0.308 176.598 176.117 0.289 0.000 0.987 98 I CA -0.900 60.461 61.300 0.102 0.000 1.180 98 I CB 1.847 39.703 38.000 -0.240 0.000 1.340 98 I HN 0.512 nan 8.210 nan 0.000 0.455 99 S N 5.555 121.376 115.700 0.202 0.000 2.509 99 S HA -0.024 4.446 4.470 0.000 0.000 0.287 99 S C 1.173 175.660 174.600 -0.189 0.000 1.248 99 S CA -0.016 58.063 58.200 -0.202 0.000 1.089 99 S CB 0.310 63.528 63.200 0.030 0.000 0.900 99 S HN 0.747 nan 8.310 nan 0.000 0.496 100 K N 4.646 124.870 120.400 -0.294 0.000 2.026 100 K HA -0.129 4.191 4.320 0.000 0.000 0.208 100 K C 2.119 178.575 176.600 -0.241 0.000 1.048 100 K CA 1.524 57.684 56.287 -0.211 0.000 0.929 100 K CB -0.242 32.128 32.500 -0.216 0.000 0.713 100 K HN 0.726 nan 8.250 nan 0.000 0.439 101 K N -0.298 119.908 120.400 -0.323 0.000 2.103 101 K HA -0.167 4.153 4.320 0.000 0.000 0.207 101 K C 0.816 177.067 176.600 -0.581 0.000 1.048 101 K CA 1.430 57.457 56.287 -0.433 0.000 0.930 101 K CB -0.003 32.196 32.500 -0.500 0.000 0.716 101 K HN 0.360 nan 8.250 nan 0.000 0.444 102 H N -0.782 118.175 119.070 -0.187 0.000 2.488 102 H HA 0.235 4.791 4.556 0.000 0.000 0.294 102 H C 1.150 176.298 175.328 -0.301 0.000 1.088 102 H CA 0.385 56.251 56.048 -0.304 0.000 1.086 102 H CB 0.705 30.262 29.762 -0.341 0.000 1.569 102 H HN 0.286 nan 8.280 nan 0.000 0.548 103 A N 1.600 124.325 122.820 -0.160 0.000 1.917 103 A HA -0.216 4.104 4.320 0.000 0.000 0.219 103 A C 2.321 179.828 177.584 -0.128 0.000 1.182 103 A CA 1.835 53.794 52.037 -0.130 0.000 0.633 103 A CB -0.103 18.837 19.000 -0.099 0.000 0.819 103 A HN 0.466 nan 8.150 nan 0.000 0.448 104 E N 0.665 120.780 120.200 -0.142 0.000 2.338 104 E HA -0.164 4.186 4.350 0.000 0.000 0.197 104 E C 1.224 177.733 176.600 -0.152 0.000 1.007 104 E CA 1.331 57.663 56.400 -0.114 0.000 0.849 104 E CB -0.318 29.318 29.700 -0.106 0.000 0.774 104 E HN 0.692 nan 8.360 nan 0.000 0.506 105 K N 0.264 120.489 120.400 -0.291 0.000 2.393 105 K HA 0.063 4.383 4.320 0.000 0.000 0.193 105 K C -0.168 176.310 176.600 -0.203 0.000 1.026 105 K CA 0.233 56.265 56.287 -0.424 0.000 1.064 105 K CB 0.045 31.843 32.500 -1.169 0.000 0.833 105 K HN -0.029 nan 8.250 nan 0.000 0.521 106 N N 0.361 118.986 118.700 -0.125 0.000 2.738 106 N HA -0.147 4.593 4.740 0.000 0.000 0.249 106 N C -1.655 173.915 175.510 0.099 0.000 1.047 106 N CA 0.702 53.708 53.050 -0.074 0.000 0.707 106 N CB -1.304 37.286 38.487 0.172 0.000 0.937 106 N HN 0.247 nan 8.380 nan 0.000 0.545 107 W N 0.664 121.873 121.300 -0.151 0.000 2.331 107 W HA 0.508 5.168 4.660 0.000 0.000 0.306 107 W C 0.382 176.866 176.519 -0.058 0.000 1.162 107 W CA -0.591 56.757 57.345 0.005 0.000 1.232 107 W CB -0.250 29.242 29.460 0.054 0.000 1.235 107 W HN -0.014 nan 8.180 nan 0.000 0.479 108 F N 1.226 121.357 119.950 0.301 0.000 2.541 108 F HA 0.508 5.035 4.527 0.000 0.000 0.331 108 F C 0.386 176.301 175.800 0.191 0.000 1.057 108 F CA -1.347 56.795 58.000 0.236 0.000 0.975 108 F CB 0.572 39.629 39.000 0.096 0.000 1.246 108 F HN -0.273 nan 8.300 nan 0.000 0.484 109 V N 1.238 121.345 119.914 0.322 0.000 2.583 109 V HA 0.684 4.804 4.120 0.000 0.000 0.287 109 V C 0.326 176.585 176.094 0.275 0.000 1.051 109 V CA -0.036 62.290 62.300 0.043 0.000 1.010 109 V CB 0.713 32.297 31.823 -0.399 0.000 0.988 109 V HN 0.893 nan 8.190 nan 0.000 0.478 110 G N 4.199 113.127 108.800 0.213 0.000 2.720 110 G HA2 0.654 4.614 3.960 0.000 0.000 0.295 110 G HA3 0.654 4.614 3.960 0.000 0.000 0.295 110 G C -1.822 173.134 174.900 0.093 0.000 1.437 110 G CA -0.689 44.525 45.100 0.191 0.000 0.886 110 G HN 0.575 nan 8.290 nan 0.000 0.509 111 L N 1.059 122.272 121.223 -0.017 0.000 2.386 111 L HA 0.499 4.839 4.340 0.000 0.000 0.271 111 L C 0.402 177.192 176.870 -0.134 0.000 0.993 111 L CA -0.972 53.825 54.840 -0.072 0.000 0.819 111 L CB 2.441 44.460 42.059 -0.067 0.000 1.294 111 L HN 0.440 nan 8.230 nan 0.000 0.414 112 K N 1.349 121.673 120.400 -0.126 0.000 2.136 112 K HA 0.196 4.517 4.320 0.000 0.000 0.237 112 K C 0.668 177.210 176.600 -0.097 0.000 1.048 112 K CA -0.456 55.763 56.287 -0.113 0.000 0.880 112 K CB 0.809 33.250 32.500 -0.097 0.000 1.105 112 K HN 0.448 nan 8.250 nan 0.000 0.507 113 K N 0.904 121.269 120.400 -0.059 0.000 2.283 113 K HA -0.118 4.202 4.320 0.000 0.000 0.202 113 K C 1.180 177.828 176.600 0.081 0.000 1.048 113 K CA 1.334 57.625 56.287 0.006 0.000 0.948 113 K CB -0.141 32.348 32.500 -0.018 0.000 0.742 113 K HN 0.498 nan 8.250 nan 0.000 0.458 114 N N -0.356 118.329 118.700 -0.025 0.000 2.398 114 N HA 0.013 4.754 4.740 0.000 0.000 0.188 114 N C 0.999 176.368 175.510 -0.236 0.000 1.122 114 N CA 0.837 53.862 53.050 -0.041 0.000 0.866 114 N CB 0.659 39.118 38.487 -0.046 0.000 0.970 114 N HN 0.203 nan 8.380 nan 0.000 0.462 115 G N -0.508 107.957 108.800 -0.558 0.000 2.213 115 G HA2 -0.297 3.663 3.960 0.000 0.000 0.236 115 G HA3 -0.297 3.663 3.960 0.000 0.000 0.236 115 G C 0.100 174.765 174.900 -0.392 0.000 0.991 115 G CA 0.280 44.816 45.100 -0.940 0.000 0.629 115 G HN 0.824 nan 8.290 nan 0.000 0.517 116 S N 0.390 115.953 115.700 -0.228 0.000 2.580 116 S HA 0.532 5.003 4.470 0.000 0.000 0.274 116 S C 1.070 175.604 174.600 -0.110 0.000 1.329 116 S CA -0.143 57.977 58.200 -0.133 0.000 1.036 116 S CB 1.145 64.290 63.200 -0.092 0.000 0.919 116 S HN 1.697 nan 8.310 nan 0.000 0.515 117 C N 2.241 121.498 119.300 -0.072 0.000 2.604 117 C HA 0.547 5.007 4.460 0.000 0.000 0.396 117 C C 0.419 175.381 174.990 -0.046 0.000 1.282 117 C CA -1.136 57.855 59.018 -0.045 0.000 2.292 117 C CB -0.660 27.066 27.740 -0.023 0.000 2.633 117 C HN 0.897 nan 8.230 nan 0.000 0.620 118 K N 1.118 121.497 120.400 -0.035 0.000 2.098 118 K HA 0.396 4.716 4.320 0.000 0.000 0.257 118 K C 0.077 176.642 176.600 -0.059 0.000 0.999 118 K CA -0.270 55.989 56.287 -0.047 0.000 0.924 118 K CB 0.708 33.182 32.500 -0.044 0.000 1.028 118 K HN 0.692 nan 8.250 nan 0.000 0.466 119 R N 0.237 120.681 120.500 -0.093 0.000 2.349 119 R HA 0.106 4.447 4.340 0.000 0.000 0.299 119 R C 1.392 177.540 176.300 -0.254 0.000 1.027 119 R CA -0.283 55.714 56.100 -0.172 0.000 0.958 119 R CB 1.009 31.206 30.300 -0.172 0.000 1.047 119 R HN 0.910 nan 8.270 nan 0.000 0.468 120 G N 3.762 112.279 108.800 -0.471 0.000 2.574 120 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 120 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 120 G C -0.979 173.543 174.900 -0.630 0.000 1.173 120 G CA 0.759 45.431 45.100 -0.714 0.000 0.772 120 G HN 0.485 nan 8.290 nan 0.000 0.585 121 P HA -0.071 nan 4.420 nan 0.000 0.218 121 P C 1.641 178.979 177.300 0.064 0.000 1.146 121 P CA 0.892 63.959 63.100 -0.056 0.000 0.813 121 P CB 0.118 31.783 31.700 -0.058 0.000 0.778 122 R N -0.979 119.515 120.500 -0.010 0.000 2.359 122 R HA 0.166 4.506 4.340 0.000 0.000 0.231 122 R C 0.881 177.223 176.300 0.070 0.000 0.913 122 R CA 0.456 56.584 56.100 0.048 0.000 1.075 122 R CB -1.033 29.263 30.300 -0.007 0.000 1.087 122 R HN 0.300 nan 8.270 nan 0.000 0.515 123 T N -0.727 113.890 114.554 0.106 0.000 2.952 123 T HA 0.609 4.959 4.350 0.000 0.000 0.286 123 T C -0.296 174.545 174.700 0.234 0.000 1.024 123 T CA -0.643 61.500 62.100 0.071 0.000 1.029 123 T CB 1.763 70.749 68.868 0.196 0.000 1.094 123 T HN 0.504 nan 8.240 nan 0.000 0.515 124 H N -2.367 116.718 119.070 0.025 0.000 2.951 124 H HA 0.405 4.962 4.556 0.000 0.000 0.292 124 H C -1.889 173.303 175.328 -0.226 0.000 1.412 124 H CA -1.225 54.871 56.048 0.080 0.000 1.206 124 H CB -0.460 29.389 29.762 0.146 0.000 1.862 124 H HN 0.572 nan 8.280 nan 0.000 0.502 125 Y N 0.898 121.296 120.300 0.163 0.000 2.683 125 Y HA 0.278 4.828 4.550 0.000 0.000 0.340 125 Y C 2.030 177.964 175.900 0.056 0.000 1.245 125 Y CA 2.508 60.612 58.100 0.007 0.000 1.485 125 Y CB 0.451 39.020 38.460 0.182 0.000 1.328 125 Y HN 1.202 nan 8.280 nan 0.000 0.603 126 G N 1.051 109.932 108.800 0.134 0.000 2.217 126 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 126 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 126 G C 0.155 175.017 174.900 -0.063 0.000 0.990 126 G CA -0.044 45.100 45.100 0.074 0.000 0.627 126 G HN 0.558 nan 8.290 nan 0.000 0.522 127 Q N -0.184 119.469 119.800 -0.244 0.000 2.317 127 Q HA 0.502 4.842 4.340 0.000 0.000 0.229 127 Q C 0.953 176.778 176.000 -0.291 0.000 0.984 127 Q CA -0.439 55.175 55.803 -0.316 0.000 0.911 127 Q CB 0.679 29.118 28.738 -0.499 0.000 1.217 127 Q HN 0.076 nan 8.270 nan 0.000 0.501 128 K N 0.370 120.608 120.400 -0.270 0.000 2.323 128 K HA 0.073 4.393 4.320 0.000 0.000 0.197 128 K C 1.569 177.950 176.600 -0.365 0.000 1.043 128 K CA 0.635 56.737 56.287 -0.308 0.000 0.997 128 K CB 0.125 32.481 32.500 -0.239 0.000 0.807 128 K HN 0.631 nan 8.250 nan 0.000 0.497 129 A N 1.956 124.584 122.820 -0.320 0.000 2.067 129 A HA -0.075 4.245 4.320 0.000 0.000 0.219 129 A C 1.968 179.346 177.584 -0.343 0.000 1.158 129 A CA 0.916 52.763 52.037 -0.315 0.000 0.661 129 A CB -0.679 18.186 19.000 -0.225 0.000 0.801 129 A HN 0.417 nan 8.150 nan 0.000 0.452 130 I N -3.341 117.032 120.570 -0.330 0.000 3.793 130 I HA 0.294 4.464 4.170 0.000 0.000 0.315 130 I C -0.235 175.798 176.117 -0.141 0.000 1.275 130 I CA -0.147 61.050 61.300 -0.171 0.000 1.214 130 I CB -0.081 37.688 38.000 -0.386 0.000 1.018 130 I HN -0.025 nan 8.210 nan 0.000 0.439 131 L N 2.237 123.202 121.223 -0.431 0.000 2.278 131 L HA 0.442 4.782 4.340 0.000 0.000 0.287 131 L C -0.892 175.666 176.870 -0.519 0.000 1.072 131 L CA -0.163 54.421 54.840 -0.426 0.000 0.819 131 L CB 0.462 42.024 42.059 -0.829 0.000 1.176 131 L HN 0.021 nan 8.230 nan 0.000 0.435 132 F N 3.608 123.599 119.950 0.068 0.000 2.556 132 F HA 0.642 5.169 4.527 0.000 0.000 0.327 132 F C -0.300 175.663 175.800 0.272 0.000 1.059 132 F CA -0.861 57.234 58.000 0.159 0.000 0.953 132 F CB 1.941 41.068 39.000 0.212 0.000 1.227 132 F HN 0.160 nan 8.300 nan 0.000 0.478 133 L N 4.715 126.213 121.223 0.458 0.000 2.406 133 L HA 0.613 4.953 4.340 0.000 0.000 0.272 133 L C -2.654 174.402 176.870 0.310 0.000 0.980 133 L CA -2.213 52.816 54.840 0.316 0.000 0.831 133 L CB 1.995 44.232 42.059 0.298 0.000 1.253 133 L HN 0.205 nan 8.230 nan 0.000 0.406 134 P HA 0.320 nan 4.420 nan 0.000 0.275 134 P C -1.342 176.053 177.300 0.157 0.000 1.227 134 P CA -0.156 63.065 63.100 0.201 0.000 0.781 134 P CB 1.227 33.022 31.700 0.159 0.000 0.906 135 L N 3.646 124.967 121.223 0.164 0.000 2.393 135 L HA 0.506 4.847 4.340 0.000 0.000 0.260 135 L C -2.329 174.582 176.870 0.069 0.000 1.002 135 L CA -2.754 52.155 54.840 0.115 0.000 0.818 135 L CB 2.758 44.911 42.059 0.158 0.000 1.369 135 L HN 0.199 nan 8.230 nan 0.000 0.412 136 P HA 0.069 nan 4.420 nan 0.000 0.272 136 P C -0.173 177.114 177.300 -0.022 0.000 1.223 136 P CA -0.202 62.902 63.100 0.008 0.000 0.784 136 P CB 1.057 32.757 31.700 0.000 0.000 0.923 137 V N 0.000 119.893 119.914 -0.035 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 137 V CB 0.000 31.785 31.823 -0.062 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556