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 3cri_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN SNCLFLERLE ENHYNTYISK DATA SEQUENCE AHAEKNWFVG 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 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.290 121.997 118.700 0.012 0.000 2.411 2 N HA 0.452 5.192 4.740 0.000 0.000 0.259 2 N C -0.546 174.888 175.510 -0.125 0.000 1.103 2 N CA 0.115 53.146 53.050 -0.032 0.000 0.954 2 N CB 1.537 40.037 38.487 0.023 0.000 1.085 2 N HN 0.311 nan 8.380 nan 0.000 0.485 3 L N 3.633 124.745 121.223 -0.185 0.000 2.334 3 L HA 0.553 4.894 4.340 0.000 0.000 0.275 3 L C -1.845 174.969 176.870 -0.094 0.000 1.036 3 L CA -1.853 52.870 54.840 -0.196 0.000 0.807 3 L CB 1.462 43.350 42.059 -0.284 0.000 1.231 3 L HN 0.249 nan 8.230 nan 0.000 0.438 4 P HA 0.277 nan 4.420 nan 0.000 0.277 4 P C -2.624 174.646 177.300 -0.050 0.000 1.240 4 P CA -1.186 61.894 63.100 -0.034 0.000 0.798 4 P CB 0.227 31.922 31.700 -0.009 0.000 0.979 5 P HA 0.436 nan 4.420 nan 0.000 0.276 5 P C 0.124 177.381 177.300 -0.071 0.000 1.252 5 P CA 0.284 63.353 63.100 -0.051 0.000 0.802 5 P CB 0.656 32.338 31.700 -0.030 0.000 1.035 6 G N 0.896 109.639 108.800 -0.095 0.000 2.384 6 G HA2 0.096 4.056 3.960 0.000 0.000 0.668 6 G HA3 0.096 4.056 3.960 0.000 0.000 0.668 6 G C -1.205 173.556 174.900 -0.231 0.000 1.280 6 G CA -0.240 44.786 45.100 -0.123 0.000 0.992 6 G HN 1.019 nan 8.290 nan 0.000 0.512 7 N N -2.934 115.610 118.700 -0.260 0.000 3.229 7 N HA 0.708 5.449 4.740 0.000 0.000 0.315 7 N C -0.232 175.023 175.510 -0.426 0.000 1.520 7 N CA -0.864 51.953 53.050 -0.388 0.000 0.769 7 N CB 0.690 39.084 38.487 -0.154 0.000 1.766 7 N HN 0.508 nan 8.380 nan 0.000 0.618 8 Y N -0.963 119.364 120.300 0.045 0.000 2.584 8 Y HA 0.459 5.009 4.550 0.001 0.000 0.254 8 Y C 1.256 177.178 175.900 0.037 0.000 1.177 8 Y CA -0.581 57.548 58.100 0.048 0.000 1.216 8 Y CB 0.182 38.680 38.460 0.063 0.000 1.172 8 Y HN 0.428 nan 8.280 nan 0.000 0.529 9 K N 0.690 121.163 120.400 0.121 0.000 2.032 9 K HA -0.091 4.230 4.320 0.000 0.000 0.209 9 K C 0.467 177.108 176.600 0.069 0.000 1.048 9 K CA 1.202 57.540 56.287 0.085 0.000 0.927 9 K CB 0.048 32.576 32.500 0.046 0.000 0.712 9 K HN 0.063 nan 8.250 nan 0.000 0.441 10 K N 0.975 121.409 120.400 0.057 0.000 2.156 10 K HA 0.313 4.633 4.320 0.000 0.000 0.250 10 K C -2.470 174.159 176.600 0.048 0.000 0.955 10 K CA -2.259 54.052 56.287 0.040 0.000 0.855 10 K CB 1.126 33.639 32.500 0.022 0.000 1.101 10 K HN -0.073 nan 8.250 nan 0.000 0.434 11 P HA 0.184 nan 4.420 nan 0.000 0.273 11 P C -0.794 176.518 177.300 0.020 0.000 1.250 11 P CA -0.203 62.908 63.100 0.018 0.000 0.793 11 P CB 0.907 32.601 31.700 -0.011 0.000 1.011 12 K N -0.012 120.400 120.400 0.019 0.000 2.495 12 K HA 0.608 4.928 4.320 0.000 0.000 0.268 12 K C -0.777 175.835 176.600 0.018 0.000 1.008 12 K CA -0.936 55.369 56.287 0.030 0.000 0.882 12 K CB 1.574 34.115 32.500 0.068 0.000 1.443 12 K HN 0.322 nan 8.250 nan 0.000 0.447 13 L N 2.050 123.302 121.223 0.048 0.000 2.329 13 L HA 0.495 4.836 4.340 0.000 0.000 0.279 13 L C -0.742 176.270 176.870 0.237 0.000 1.014 13 L CA -0.940 53.947 54.840 0.079 0.000 0.814 13 L CB 1.138 43.170 42.059 -0.045 0.000 1.257 13 L HN 0.326 nan 8.230 nan 0.000 0.424 14 L N 3.670 125.062 121.223 0.282 0.000 2.283 14 L HA 0.340 4.680 4.340 0.000 0.000 0.281 14 L C -0.840 176.390 176.870 0.600 0.000 1.033 14 L CA -0.473 54.583 54.840 0.360 0.000 0.848 14 L CB 0.750 42.846 42.059 0.062 0.000 1.226 14 L HN 0.491 nan 8.230 nan 0.000 0.429 15 Y N 3.774 124.343 120.300 0.448 0.000 2.350 15 Y HA 0.238 4.789 4.550 0.001 0.000 0.340 15 Y C 0.106 176.072 175.900 0.110 0.000 1.006 15 Y CA -0.331 57.898 58.100 0.216 0.000 1.166 15 Y CB 1.146 39.686 38.460 0.133 0.000 1.168 15 Y HN 0.614 nan 8.280 nan 0.000 0.502 16 C N 6.750 125.845 119.300 -0.343 0.000 2.325 16 C HA 0.258 4.718 4.460 0.000 0.000 0.347 16 C C 1.581 176.243 174.990 -0.547 0.000 1.263 16 C CA 0.223 58.871 59.018 -0.616 0.000 1.806 16 C CB -0.902 26.423 27.740 -0.692 0.000 2.405 16 C HN 1.060 nan 8.230 nan 0.000 0.537 17 S N 4.391 119.920 115.700 -0.286 0.000 2.507 17 S HA -0.157 4.314 4.470 0.000 0.000 0.235 17 S C 1.584 176.069 174.600 -0.191 0.000 0.988 17 S CA 1.504 59.642 58.200 -0.103 0.000 0.944 17 S CB -0.458 62.710 63.200 -0.054 0.000 0.762 17 S HN 0.891 nan 8.310 nan 0.000 0.526 18 N N 2.725 121.260 118.700 -0.275 0.000 2.013 18 N HA -0.014 4.726 4.740 0.000 0.000 0.195 18 N C 1.502 176.930 175.510 -0.136 0.000 1.051 18 N CA 2.035 54.965 53.050 -0.201 0.000 0.851 18 N CB -0.925 37.431 38.487 -0.218 0.000 1.044 18 N HN 0.529 nan 8.380 nan 0.000 0.422 19 G N -2.863 105.870 108.800 -0.112 0.000 3.441 19 G HA2 0.384 4.344 3.960 0.000 0.000 0.263 19 G HA3 0.384 4.344 3.960 0.000 0.000 0.263 19 G C 0.544 175.252 174.900 -0.319 0.000 1.014 19 G CA 0.246 45.311 45.100 -0.058 0.000 0.833 19 G HN 0.635 nan 8.290 nan 0.000 0.514 20 G N 0.242 108.747 108.800 -0.491 0.000 2.176 20 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 20 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 20 G C -0.004 174.240 174.900 -1.093 0.000 1.024 20 G CA 0.271 44.817 45.100 -0.923 0.000 0.755 20 G HN 0.718 nan 8.290 nan 0.000 0.507 21 H N -1.108 117.516 119.070 -0.743 0.000 2.472 21 H HA 0.645 5.202 4.556 0.000 0.000 0.335 21 H C 0.078 175.099 175.328 -0.512 0.000 1.136 21 H CA -0.542 55.191 56.048 -0.524 0.000 1.264 21 H CB 0.643 30.264 29.762 -0.236 0.000 1.486 21 H HN 0.122 nan 8.280 nan 0.000 0.517 22 F N 1.577 121.567 119.950 0.067 0.000 2.404 22 F HA 0.139 4.666 4.527 0.000 0.000 0.345 22 F C 0.237 176.110 175.800 0.122 0.000 1.110 22 F CA -0.899 57.171 58.000 0.116 0.000 1.130 22 F CB 0.496 39.565 39.000 0.115 0.000 1.129 22 F HN 0.317 nan 8.300 nan 0.000 0.500 23 L N 4.560 125.971 121.223 0.313 0.000 2.490 23 L HA 0.211 4.551 4.340 0.000 0.000 0.274 23 L C -0.012 176.927 176.870 0.116 0.000 1.201 23 L CA 0.419 55.356 54.840 0.162 0.000 0.869 23 L CB 0.094 42.158 42.059 0.008 0.000 1.123 23 L HN 0.724 nan 8.230 nan 0.000 0.484 24 R N 5.318 125.864 120.500 0.077 0.000 2.628 24 R HA 0.593 4.934 4.340 0.000 0.000 0.288 24 R C -1.506 174.810 176.300 0.027 0.000 0.980 24 R CA -0.644 55.498 56.100 0.071 0.000 0.891 24 R CB 1.079 31.440 30.300 0.101 0.000 1.188 24 R HN 0.745 nan 8.270 nan 0.000 0.450 25 I N 6.596 127.182 120.570 0.027 0.000 2.371 25 I HA 0.226 4.396 4.170 0.000 0.000 0.282 25 I C -0.047 176.042 176.117 -0.047 0.000 1.031 25 I CA -0.662 60.633 61.300 -0.008 0.000 1.180 25 I CB 1.284 39.272 38.000 -0.019 0.000 1.336 25 I HN 0.463 nan 8.210 nan 0.000 0.467 26 L N 7.504 128.665 121.223 -0.103 0.000 2.472 26 L HA 0.185 4.525 4.340 0.000 0.000 0.260 26 L C -1.255 175.469 176.870 -0.242 0.000 1.209 26 L CA -1.245 53.438 54.840 -0.263 0.000 0.817 26 L CB 0.235 42.192 42.059 -0.170 0.000 1.106 26 L HN 0.307 nan 8.230 nan 0.000 0.479 27 P HA -0.159 nan 4.420 nan 0.000 0.218 27 P C 0.607 177.865 177.300 -0.070 0.000 1.149 27 P CA 1.043 64.047 63.100 -0.161 0.000 0.817 27 P CB 0.005 31.617 31.700 -0.146 0.000 0.785 28 D N -1.373 118.985 120.400 -0.070 0.000 2.363 28 D HA 0.030 4.670 4.640 0.000 0.000 0.226 28 D C 1.372 177.674 176.300 0.004 0.000 1.020 28 D CA 0.714 54.699 54.000 -0.026 0.000 0.892 28 D CB -1.010 39.774 40.800 -0.028 0.000 0.900 28 D HN 0.234 nan 8.370 nan 0.000 0.531 29 G N -0.630 108.175 108.800 0.009 0.000 2.176 29 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 29 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 29 G C 0.363 175.308 174.900 0.076 0.000 0.979 29 G CA 0.326 45.466 45.100 0.068 0.000 0.641 29 G HN 0.478 nan 8.290 nan 0.000 0.530 30 T N 0.607 115.175 114.554 0.024 0.000 2.897 30 T HA 0.540 4.890 4.350 0.000 0.000 0.294 30 T C 0.189 174.897 174.700 0.013 0.000 1.004 30 T CA -0.014 62.099 62.100 0.023 0.000 1.106 30 T CB 2.425 71.290 68.868 -0.004 0.000 0.949 30 T HN 0.481 nan 8.240 nan 0.000 0.520 31 V N 4.352 124.279 119.914 0.022 0.000 2.540 31 V HA 0.628 4.748 4.120 0.000 0.000 0.302 31 V C -0.494 175.597 176.094 -0.005 0.000 1.035 31 V CA -0.691 61.611 62.300 0.005 0.000 0.873 31 V CB 1.837 33.662 31.823 0.004 0.000 0.992 31 V HN 1.121 nan 8.190 nan 0.000 0.428 32 D N 2.985 123.381 120.400 -0.008 0.000 3.145 32 D HA 0.581 5.222 4.640 0.000 0.000 0.345 32 D C -0.297 175.999 176.300 -0.007 0.000 1.391 32 D CA -0.146 53.839 54.000 -0.025 0.000 0.930 32 D CB 1.433 42.213 40.800 -0.033 0.000 1.451 32 D HN 0.746 nan 8.370 nan 0.000 0.555 33 G N -1.681 107.093 108.800 -0.044 0.000 2.563 33 G HA2 0.565 4.525 3.960 0.000 0.000 0.302 33 G HA3 0.565 4.525 3.960 0.000 0.000 0.302 33 G C -1.384 173.589 174.900 0.121 0.000 1.301 33 G CA -0.490 44.626 45.100 0.026 0.000 0.965 33 G HN 0.547 nan 8.290 nan 0.000 0.480 34 T N -0.662 114.037 114.554 0.243 0.000 2.909 34 T HA 0.415 4.765 4.350 0.000 0.000 0.299 34 T C 0.790 175.635 174.700 0.242 0.000 1.073 34 T CA -0.660 61.598 62.100 0.263 0.000 0.999 34 T CB 1.663 70.649 68.868 0.197 0.000 1.098 34 T HN 0.406 nan 8.240 nan 0.000 0.477 35 R N 1.188 121.754 120.500 0.110 0.000 2.276 35 R HA 0.094 4.435 4.340 0.000 0.000 0.196 35 R C -0.072 176.371 176.300 0.238 0.000 0.961 35 R CA 0.022 56.125 56.100 0.006 0.000 1.024 35 R CB 0.067 30.273 30.300 -0.156 0.000 0.940 35 R HN 0.555 nan 8.270 nan 0.000 0.480 36 D N 1.473 122.003 120.400 0.216 0.000 2.342 36 D HA -0.047 4.594 4.640 0.000 0.000 0.260 36 D C 1.006 177.420 176.300 0.190 0.000 1.278 36 D CA 0.146 54.254 54.000 0.180 0.000 0.910 36 D CB 0.680 41.547 40.800 0.111 0.000 1.079 36 D HN -0.028 nan 8.370 nan 0.000 0.496 37 R N 2.349 122.945 120.500 0.160 0.000 2.237 37 R HA -0.105 4.235 4.340 0.000 0.000 0.219 37 R C 1.222 177.455 176.300 -0.111 0.000 1.080 37 R CA 1.247 57.299 56.100 -0.080 0.000 0.995 37 R CB 0.048 30.327 30.300 -0.034 0.000 0.875 37 R HN 0.438 nan 8.270 nan 0.000 0.462 38 S N -0.545 115.137 115.700 -0.030 0.000 2.593 38 S HA -0.015 4.455 4.470 0.000 0.000 0.217 38 S C 0.362 174.937 174.600 -0.042 0.000 0.966 38 S CA -0.440 57.735 58.200 -0.041 0.000 0.914 38 S CB -0.028 63.163 63.200 -0.015 0.000 0.776 38 S HN 0.246 nan 8.310 nan 0.000 0.523 39 D N 1.529 121.915 120.400 -0.023 0.000 2.443 39 D HA 0.011 4.652 4.640 0.000 0.000 0.239 39 D C 0.376 176.629 176.300 -0.078 0.000 1.136 39 D CA 0.184 54.181 54.000 -0.004 0.000 0.879 39 D CB 0.794 41.631 40.800 0.063 0.000 1.195 39 D HN 0.178 nan 8.370 nan 0.000 0.443 40 Q N 2.040 121.746 119.800 -0.157 0.000 2.360 40 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 40 Q C 0.207 175.915 176.000 -0.487 0.000 0.915 40 Q CA 0.493 56.105 55.803 -0.318 0.000 0.943 40 Q CB 0.048 28.561 28.738 -0.375 0.000 1.064 40 Q HN 0.556 nan 8.270 nan 0.000 0.511 41 H N -0.815 118.242 119.070 -0.022 0.000 2.674 41 H HA 0.206 4.763 4.556 0.001 0.000 0.274 41 H C 1.424 176.738 175.328 -0.023 0.000 1.121 41 H CA -0.044 55.990 56.048 -0.023 0.000 1.132 41 H CB 0.410 30.165 29.762 -0.011 0.000 1.606 41 H HN 0.176 nan 8.280 nan 0.000 0.558 42 I N -2.257 118.328 120.570 0.025 0.000 3.956 42 I HA 0.213 4.383 4.170 0.000 0.000 0.333 42 I C -0.286 175.809 176.117 -0.036 0.000 1.302 42 I CA -0.241 61.070 61.300 0.017 0.000 1.122 42 I CB 0.366 38.374 38.000 0.013 0.000 1.013 42 I HN -0.123 nan 8.210 nan 0.000 0.405 43 Q N 2.958 122.720 119.800 -0.063 0.000 2.323 43 Q HA 0.553 4.893 4.340 0.000 0.000 0.257 43 Q C -0.999 174.965 176.000 -0.060 0.000 1.022 43 Q CA 0.505 56.266 55.803 -0.071 0.000 0.919 43 Q CB 1.247 29.935 28.738 -0.084 0.000 1.220 43 Q HN 0.465 nan 8.270 nan 0.000 0.427 44 L N 2.155 123.347 121.223 -0.052 0.000 2.322 44 L HA 0.472 4.812 4.340 0.000 0.000 0.281 44 L C -0.246 176.597 176.870 -0.045 0.000 1.014 44 L CA -1.187 53.614 54.840 -0.065 0.000 0.815 44 L CB 1.666 43.673 42.059 -0.087 0.000 1.247 44 L HN 0.409 nan 8.230 nan 0.000 0.421 45 Q N 3.076 122.840 119.800 -0.059 0.000 2.368 45 Q HA 0.510 4.850 4.340 0.000 0.000 0.256 45 Q C -1.414 174.583 176.000 -0.004 0.000 0.980 45 Q CA -0.294 55.496 55.803 -0.022 0.000 0.887 45 Q CB 1.252 29.964 28.738 -0.043 0.000 1.221 45 Q HN 0.429 nan 8.270 nan 0.000 0.458 46 L N 2.728 123.983 121.223 0.054 0.000 2.325 46 L HA 0.693 5.034 4.340 0.000 0.000 0.279 46 L C -0.240 176.577 176.870 -0.088 0.000 1.054 46 L CA 0.091 54.946 54.840 0.024 0.000 0.804 46 L CB 1.782 43.923 42.059 0.136 0.000 1.200 46 L HN 0.839 nan 8.230 nan 0.000 0.436 47 S N 0.928 116.506 115.700 -0.203 0.000 2.546 47 S HA 0.935 5.405 4.470 0.000 0.000 0.274 47 S C -0.858 173.542 174.600 -0.334 0.000 1.121 47 S CA -0.792 57.261 58.200 -0.245 0.000 0.887 47 S CB 1.766 64.992 63.200 0.044 0.000 1.094 47 S HN 0.772 nan 8.310 nan 0.000 0.474 48 A N 0.975 123.578 122.820 -0.362 0.000 2.305 48 A HA 0.739 5.060 4.320 0.000 0.000 0.322 48 A C 0.723 178.307 177.584 -0.001 0.000 1.187 48 A CA -0.468 51.444 52.037 -0.208 0.000 0.825 48 A CB 1.065 19.998 19.000 -0.112 0.000 1.164 48 A HN 0.974 nan 8.150 nan 0.000 0.498 49 E N 1.679 121.860 120.200 -0.031 0.000 2.033 49 E HA 0.129 4.479 4.350 0.000 0.000 0.194 49 E C 0.476 177.095 176.600 0.033 0.000 0.960 49 E CA 1.500 57.921 56.400 0.034 0.000 0.842 49 E CB 0.011 29.654 29.700 -0.095 0.000 0.816 49 E HN 0.572 nan 8.360 nan 0.000 0.468 50 S N -0.445 115.263 115.700 0.014 0.000 2.704 50 S HA 0.481 4.951 4.470 0.000 0.000 0.305 50 S C -0.810 173.848 174.600 0.096 0.000 1.107 50 S CA -0.768 57.465 58.200 0.055 0.000 0.993 50 S CB 1.810 65.037 63.200 0.044 0.000 1.110 50 S HN 0.172 nan 8.310 nan 0.000 0.534 51 V N 1.974 121.979 119.914 0.151 0.000 2.557 51 V HA 0.337 4.457 4.120 0.000 0.000 0.301 51 V C 1.485 177.727 176.094 0.248 0.000 1.026 51 V CA 1.443 63.872 62.300 0.214 0.000 1.137 51 V CB -0.340 31.655 31.823 0.287 0.000 0.917 51 V HN 1.299 nan 8.190 nan 0.000 0.484 52 G N 3.801 112.683 108.800 0.137 0.000 2.176 52 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 52 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 52 G C 0.001 174.953 174.900 0.086 0.000 0.979 52 G CA 0.233 45.368 45.100 0.059 0.000 0.641 52 G HN 0.692 nan 8.290 nan 0.000 0.530 53 E N -0.099 120.139 120.200 0.063 0.000 2.171 53 E HA 0.591 4.941 4.350 0.000 0.000 0.271 53 E C 0.040 176.585 176.600 -0.092 0.000 0.916 53 E CA -0.395 55.993 56.400 -0.019 0.000 0.774 53 E CB 2.677 32.334 29.700 -0.072 0.000 1.128 53 E HN 0.811 nan 8.360 nan 0.000 0.403 54 V N 0.156 120.014 119.914 -0.093 0.000 3.130 54 V HA 0.580 4.700 4.120 0.000 0.000 0.310 54 V C -1.462 174.531 176.094 -0.168 0.000 1.158 54 V CA -0.831 61.382 62.300 -0.145 0.000 1.029 54 V CB 1.204 33.018 31.823 -0.015 0.000 1.057 54 V HN 0.533 nan 8.190 nan 0.000 0.436 55 Y N 1.557 121.890 120.300 0.054 0.000 2.457 55 Y HA 0.786 5.336 4.550 0.000 0.000 0.333 55 Y C 0.125 176.081 175.900 0.093 0.000 1.119 55 Y CA -1.039 57.156 58.100 0.158 0.000 1.143 55 Y CB 2.024 40.612 38.460 0.214 0.000 1.230 55 Y HN 0.583 nan 8.280 nan 0.000 0.469 56 I N 3.088 123.810 120.570 0.254 0.000 2.466 56 I HA 0.293 4.463 4.170 0.000 0.000 0.279 56 I C -0.700 175.393 176.117 -0.040 0.000 1.033 56 I CA -0.597 60.702 61.300 -0.003 0.000 1.123 56 I CB 1.151 39.013 38.000 -0.229 0.000 1.237 56 I HN 0.400 nan 8.210 nan 0.000 0.460 57 K N 4.217 124.530 120.400 -0.145 0.000 2.221 57 K HA 0.444 4.764 4.320 0.000 0.000 0.258 57 K C -0.185 176.274 176.600 -0.234 0.000 0.944 57 K CA -0.425 55.648 56.287 -0.357 0.000 0.823 57 K CB 1.927 33.996 32.500 -0.719 0.000 1.113 57 K HN 0.500 nan 8.250 nan 0.000 0.431 58 S N 2.318 117.896 115.700 -0.204 0.000 2.455 58 S HA -0.001 4.469 4.470 0.000 0.000 0.278 58 S C 1.243 175.771 174.600 -0.120 0.000 1.216 58 S CA -0.080 58.053 58.200 -0.112 0.000 1.055 58 S CB 0.612 63.786 63.200 -0.043 0.000 0.939 58 S HN 0.733 nan 8.310 nan 0.000 0.494 59 T N 2.138 116.633 114.554 -0.097 0.000 2.915 59 T HA -0.098 4.252 4.350 0.000 0.000 0.269 59 T C 1.431 176.089 174.700 -0.071 0.000 1.071 59 T CA 1.291 63.338 62.100 -0.088 0.000 1.132 59 T CB -0.373 68.451 68.868 -0.072 0.000 0.878 59 T HN 0.664 nan 8.240 nan 0.000 0.479 60 E N 2.034 122.196 120.200 -0.063 0.000 2.072 60 E HA -0.089 4.262 4.350 0.000 0.000 0.191 60 E C 2.207 178.808 176.600 0.000 0.000 0.985 60 E CA 1.901 58.267 56.400 -0.057 0.000 0.801 60 E CB -0.389 29.232 29.700 -0.132 0.000 0.750 60 E HN 0.780 nan 8.360 nan 0.000 0.452 61 T N -4.937 109.634 114.554 0.027 0.000 3.003 61 T HA 0.356 4.707 4.350 0.000 0.000 0.261 61 T C 1.477 176.165 174.700 -0.020 0.000 1.003 61 T CA 0.422 62.540 62.100 0.030 0.000 0.917 61 T CB 0.574 69.481 68.868 0.066 0.000 1.084 61 T HN 0.299 nan 8.240 nan 0.000 0.522 62 G N 1.560 110.312 108.800 -0.079 0.000 2.184 62 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 62 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 62 G C -0.089 174.688 174.900 -0.204 0.000 0.975 62 G CA 0.223 45.233 45.100 -0.150 0.000 0.642 62 G HN 0.696 nan 8.290 nan 0.000 0.536 63 Q N -0.660 119.067 119.800 -0.121 0.000 2.373 63 Q HA 0.511 4.852 4.340 0.000 0.000 0.255 63 Q C -0.475 175.430 176.000 -0.158 0.000 0.980 63 Q CA -0.109 55.664 55.803 -0.050 0.000 0.882 63 Q CB 0.595 29.336 28.738 0.004 0.000 1.249 63 Q HN 0.436 nan 8.270 nan 0.000 0.438 64 Y N 0.897 121.186 120.300 -0.019 0.000 2.342 64 Y HA 0.241 4.791 4.550 0.000 0.000 0.334 64 Y C -0.036 175.842 175.900 -0.037 0.000 1.067 64 Y CA -0.924 57.172 58.100 -0.006 0.000 1.128 64 Y CB 0.816 39.289 38.460 0.021 0.000 1.200 64 Y HN 0.505 nan 8.280 nan 0.000 0.464 65 L N 3.316 124.607 121.223 0.115 0.000 2.453 65 L HA 0.527 4.867 4.340 0.000 0.000 0.272 65 L C -0.212 176.758 176.870 0.167 0.000 1.182 65 L CA 0.349 55.205 54.840 0.027 0.000 0.858 65 L CB -0.255 41.731 42.059 -0.122 0.000 1.120 65 L HN 0.737 nan 8.230 nan 0.000 0.474 66 A N 6.194 128.985 122.820 -0.048 0.000 2.587 66 A HA 0.722 5.043 4.320 0.000 0.000 0.293 66 A C -1.216 176.338 177.584 -0.050 0.000 1.087 66 A CA -0.677 51.289 52.037 -0.119 0.000 0.692 66 A CB 1.374 19.996 19.000 -0.630 0.000 1.291 66 A HN 0.764 nan 8.150 nan 0.000 0.407 67 M N 2.176 121.884 119.600 0.180 0.000 2.321 67 M HA 0.446 4.926 4.480 0.000 0.000 0.315 67 M C -0.982 175.582 176.300 0.441 0.000 1.052 67 M CA -0.593 54.911 55.300 0.339 0.000 0.936 67 M CB 1.395 34.239 32.600 0.406 0.000 1.639 67 M HN 0.967 nan 8.290 nan 0.000 0.433 68 D N 1.690 122.372 120.400 0.469 0.000 2.447 68 D HA 0.082 4.722 4.640 0.000 0.000 0.265 68 D C 0.739 177.219 176.300 0.300 0.000 1.250 68 D CA -0.280 53.946 54.000 0.377 0.000 1.046 68 D CB 0.310 41.215 40.800 0.174 0.000 1.095 68 D HN 0.584 nan 8.370 nan 0.000 0.555 69 T N -1.882 112.823 114.554 0.251 0.000 3.007 69 T HA -0.100 4.250 4.350 0.000 0.000 0.270 69 T C 0.484 175.311 174.700 0.211 0.000 1.107 69 T CA 0.961 63.215 62.100 0.257 0.000 1.118 69 T CB -0.429 68.562 68.868 0.204 0.000 0.889 69 T HN 0.317 nan 8.240 nan 0.000 0.506 70 D N -0.284 120.177 120.400 0.102 0.000 2.363 70 D HA 0.266 4.906 4.640 0.000 0.000 0.214 70 D C 1.412 177.538 176.300 -0.290 0.000 1.093 70 D CA 0.662 54.654 54.000 -0.013 0.000 0.837 70 D CB 0.405 41.186 40.800 -0.031 0.000 0.948 70 D HN 0.533 nan 8.370 nan 0.000 0.507 71 G N 1.112 109.749 108.800 -0.272 0.000 2.141 71 G HA2 -0.253 3.708 3.960 0.000 0.000 0.242 71 G HA3 -0.253 3.708 3.960 0.000 0.000 0.242 71 G C 0.268 175.048 174.900 -0.200 0.000 0.982 71 G CA -0.196 44.595 45.100 -0.514 0.000 0.662 71 G HN 0.296 nan 8.290 nan 0.000 0.527 72 L N 0.592 121.788 121.223 -0.045 0.000 2.350 72 L HA 0.574 4.914 4.340 0.000 0.000 0.275 72 L C 1.107 178.083 176.870 0.178 0.000 1.099 72 L CA -0.860 53.999 54.840 0.031 0.000 0.808 72 L CB 1.141 43.216 42.059 0.027 0.000 1.149 72 L HN 0.027 nan 8.230 nan 0.000 0.442 73 L N 3.307 124.617 121.223 0.145 0.000 2.375 73 L HA 0.424 4.764 4.340 0.000 0.000 0.271 73 L C -0.633 176.385 176.870 0.248 0.000 1.107 73 L CA -0.360 54.580 54.840 0.167 0.000 0.806 73 L CB 0.901 43.000 42.059 0.067 0.000 1.146 73 L HN 0.528 nan 8.230 nan 0.000 0.447 74 Y N -0.207 120.136 120.300 0.073 0.000 2.713 74 Y HA 0.659 5.209 4.550 0.001 0.000 0.335 74 Y C -0.436 175.508 175.900 0.073 0.000 1.222 74 Y CA -1.489 56.643 58.100 0.054 0.000 1.061 74 Y CB 0.997 39.486 38.460 0.049 0.000 1.314 74 Y HN 0.466 nan 8.280 nan 0.000 0.453 75 G N 1.123 109.985 108.800 0.103 0.000 2.319 75 G HA2 0.446 4.406 3.960 0.000 0.000 0.308 75 G HA3 0.446 4.406 3.960 0.000 0.000 0.308 75 G C -1.040 173.925 174.900 0.109 0.000 1.117 75 G CA -0.427 44.686 45.100 0.022 0.000 0.903 75 G HN 0.722 nan 8.290 nan 0.000 0.436 76 S N 1.467 117.177 115.700 0.016 0.000 2.508 76 S HA 0.222 4.693 4.470 0.000 0.000 0.284 76 S C 1.181 175.892 174.600 0.185 0.000 1.192 76 S CA -0.678 57.610 58.200 0.147 0.000 1.070 76 S CB 1.355 64.593 63.200 0.064 0.000 1.004 76 S HN 0.545 nan 8.310 nan 0.000 0.493 77 Q N 1.950 121.849 119.800 0.166 0.000 2.230 77 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 77 Q C 0.741 176.839 176.000 0.163 0.000 0.963 77 Q CA 0.931 56.822 55.803 0.146 0.000 0.866 77 Q CB -0.321 28.477 28.738 0.099 0.000 0.931 77 Q HN 0.872 nan 8.270 nan 0.000 0.452 78 T N -0.831 113.782 114.554 0.099 0.000 2.887 78 T HA 0.454 4.804 4.350 0.000 0.000 0.288 78 T C -2.763 171.807 174.700 -0.216 0.000 1.021 78 T CA -2.208 59.873 62.100 -0.030 0.000 1.000 78 T CB 2.559 71.406 68.868 -0.034 0.000 1.034 78 T HN -0.137 nan 8.240 nan 0.000 0.467 79 P HA 0.286 nan 4.420 nan 0.000 0.256 79 P C -0.790 176.336 177.300 -0.290 0.000 1.689 79 P CA -0.357 62.280 63.100 -0.772 0.000 1.124 79 P CB 0.048 30.838 31.700 -1.517 0.000 1.766 80 N N 0.714 119.344 118.700 -0.116 0.000 2.604 80 N HA 0.088 4.828 4.740 0.000 0.000 0.297 80 N C 1.642 177.150 175.510 -0.004 0.000 1.266 80 N CA -0.421 52.605 53.050 -0.040 0.000 0.961 80 N CB 0.440 38.917 38.487 -0.016 0.000 1.166 80 N HN 0.208 nan 8.380 nan 0.000 0.601 81 S N -0.499 115.184 115.700 -0.029 0.000 2.419 81 S HA -0.197 4.273 4.470 0.000 0.000 0.235 81 S C 0.985 175.506 174.600 -0.131 0.000 1.019 81 S CA 1.483 59.638 58.200 -0.074 0.000 0.982 81 S CB -0.892 62.257 63.200 -0.085 0.000 0.789 81 S HN 0.757 nan 8.310 nan 0.000 0.490 82 N N -0.469 118.178 118.700 -0.087 0.000 2.449 82 N HA 0.097 4.837 4.740 0.000 0.000 0.191 82 N C 0.812 176.209 175.510 -0.188 0.000 1.161 82 N CA 0.412 53.394 53.050 -0.113 0.000 0.863 82 N CB -0.289 38.223 38.487 0.042 0.000 0.980 82 N HN 0.365 nan 8.380 nan 0.000 0.458 83 C N 0.271 119.488 119.300 -0.139 0.000 2.906 83 C HA 0.349 4.809 4.460 0.000 0.000 0.274 83 C C 0.612 175.491 174.990 -0.184 0.000 1.257 83 C CA -0.683 58.316 59.018 -0.031 0.000 1.695 83 C CB -1.272 26.569 27.740 0.167 0.000 1.958 83 C HN 0.453 nan 8.230 nan 0.000 0.619 84 L N 1.051 121.997 121.223 -0.462 0.000 2.312 84 L HA 0.511 4.851 4.340 0.000 0.000 0.281 84 L C -0.725 175.725 176.870 -0.700 0.000 1.070 84 L CA 0.124 54.653 54.840 -0.518 0.000 0.805 84 L CB 0.781 42.583 42.059 -0.429 0.000 1.174 84 L HN 0.129 nan 8.230 nan 0.000 0.434 85 F N 2.616 122.506 119.950 -0.101 0.000 2.565 85 F HA 0.454 4.981 4.527 0.000 0.000 0.313 85 F C -0.259 175.556 175.800 0.025 0.000 1.091 85 F CA -0.671 57.336 58.000 0.012 0.000 0.915 85 F CB 1.715 40.786 39.000 0.118 0.000 1.208 85 F HN 0.135 nan 8.300 nan 0.000 0.453 86 L N 2.440 123.770 121.223 0.180 0.000 2.283 86 L HA 0.303 4.643 4.340 0.000 0.000 0.287 86 L C 0.105 177.029 176.870 0.090 0.000 1.073 86 L CA -0.217 54.683 54.840 0.100 0.000 0.822 86 L CB 0.785 42.874 42.059 0.051 0.000 1.186 86 L HN 0.643 nan 8.230 nan 0.000 0.436 87 E N 5.321 125.560 120.200 0.064 0.000 2.105 87 E HA 0.260 4.610 4.350 0.000 0.000 0.285 87 E C -0.753 175.768 176.600 -0.131 0.000 1.055 87 E CA -0.609 55.724 56.400 -0.111 0.000 0.843 87 E CB 0.576 30.335 29.700 0.099 0.000 1.067 87 E HN 0.437 nan 8.360 nan 0.000 0.398 88 R N 3.152 123.549 120.500 -0.172 0.000 2.837 88 R HA 0.396 4.736 4.340 0.000 0.000 0.271 88 R C -0.711 175.571 176.300 -0.031 0.000 0.993 88 R CA -1.123 54.936 56.100 -0.068 0.000 0.931 88 R CB 1.088 31.411 30.300 0.039 0.000 1.206 88 R HN 0.498 nan 8.270 nan 0.000 0.474 89 L N 1.069 122.295 121.223 0.005 0.000 2.439 89 L HA 0.348 4.689 4.340 0.000 0.000 0.261 89 L C -0.314 176.628 176.870 0.120 0.000 1.153 89 L CA 0.241 55.111 54.840 0.051 0.000 0.808 89 L CB 0.722 42.801 42.059 0.033 0.000 1.126 89 L HN 0.639 nan 8.230 nan 0.000 0.460 90 E N 1.790 122.091 120.200 0.168 0.000 2.308 90 E HA 0.312 4.663 4.350 0.000 0.000 0.275 90 E C -0.846 175.902 176.600 0.247 0.000 0.890 90 E CA -0.250 56.280 56.400 0.215 0.000 0.754 90 E CB 1.067 30.916 29.700 0.247 0.000 1.207 90 E HN 0.597 nan 8.360 nan 0.000 0.426 91 E N 2.953 123.269 120.200 0.193 0.000 2.586 91 E HA -0.324 4.027 4.350 0.000 0.000 0.259 91 E C -0.605 176.089 176.600 0.158 0.000 1.107 91 E CA 0.774 57.289 56.400 0.192 0.000 0.754 91 E CB -1.566 28.318 29.700 0.306 0.000 1.335 91 E HN 0.809 nan 8.360 nan 0.000 0.411 92 N N -1.811 116.957 118.700 0.113 0.000 2.681 92 N HA -0.282 4.459 4.740 0.000 0.000 0.250 92 N C 0.395 175.955 175.510 0.082 0.000 1.133 92 N CA 1.818 54.910 53.050 0.070 0.000 0.732 92 N CB -1.085 37.421 38.487 0.031 0.000 1.107 92 N HN 0.760 nan 8.380 nan 0.000 0.559 93 H N -2.975 116.058 119.070 -0.062 0.000 1.874 93 H HA 0.110 4.666 4.556 0.000 0.000 0.163 93 H C -0.276 174.888 175.328 -0.274 0.000 0.956 93 H CA -0.151 55.753 56.048 -0.240 0.000 0.967 93 H CB 0.562 30.038 29.762 -0.475 0.000 0.950 93 H HN 0.112 nan 8.280 nan 0.000 0.345 94 Y N 1.566 121.865 120.300 -0.002 0.000 2.392 94 Y HA 0.259 4.810 4.550 0.001 0.000 0.323 94 Y C 0.013 175.928 175.900 0.024 0.000 1.291 94 Y CA -0.824 57.235 58.100 -0.069 0.000 1.345 94 Y CB 0.545 38.963 38.460 -0.071 0.000 1.320 94 Y HN 0.181 nan 8.280 nan 0.000 0.518 95 N N 0.040 118.889 118.700 0.249 0.000 2.399 95 N HA 0.432 5.172 4.740 0.000 0.000 0.295 95 N C -0.874 174.702 175.510 0.110 0.000 1.048 95 N CA -0.630 52.486 53.050 0.109 0.000 0.886 95 N CB 1.541 40.113 38.487 0.142 0.000 1.185 95 N HN 0.655 nan 8.380 nan 0.000 0.487 96 T N -1.428 113.061 114.554 -0.107 0.000 2.916 96 T HA 0.632 4.982 4.350 0.000 0.000 0.292 96 T C -1.237 173.236 174.700 -0.378 0.000 1.055 96 T CA -0.623 61.493 62.100 0.027 0.000 1.009 96 T CB 0.883 69.910 68.868 0.265 0.000 1.118 96 T HN 0.282 nan 8.240 nan 0.000 0.497 97 Y N 0.678 121.138 120.300 0.266 0.000 2.327 97 Y HA 0.556 5.106 4.550 0.000 0.000 0.325 97 Y C -0.120 175.898 175.900 0.198 0.000 0.999 97 Y CA -1.140 57.053 58.100 0.154 0.000 1.195 97 Y CB 1.228 39.627 38.460 -0.101 0.000 1.132 97 Y HN 0.589 nan 8.280 nan 0.000 0.455 98 I N 2.249 122.918 120.570 0.165 0.000 2.385 98 I HA 0.206 4.376 4.170 0.000 0.000 0.294 98 I C 0.464 176.694 176.117 0.189 0.000 0.988 98 I CA -0.712 60.563 61.300 -0.042 0.000 1.265 98 I CB 1.566 39.382 38.000 -0.305 0.000 1.388 98 I HN 0.541 nan 8.210 nan 0.000 0.480 99 S N 5.865 121.690 115.700 0.209 0.000 2.515 99 S HA -0.013 4.457 4.470 0.000 0.000 0.285 99 S C 1.179 175.689 174.600 -0.150 0.000 1.265 99 S CA -0.112 58.087 58.200 -0.001 0.000 1.079 99 S CB 0.418 63.755 63.200 0.227 0.000 0.877 99 S HN 0.751 nan 8.310 nan 0.000 0.493 100 K N 4.467 124.687 120.400 -0.299 0.000 2.026 100 K HA -0.089 4.231 4.320 0.000 0.000 0.208 100 K C 2.083 178.518 176.600 -0.275 0.000 1.048 100 K CA 1.376 57.521 56.287 -0.236 0.000 0.929 100 K CB -0.619 31.735 32.500 -0.243 0.000 0.713 100 K HN 0.817 nan 8.250 nan 0.000 0.439 101 A N 0.531 123.131 122.820 -0.368 0.000 2.131 101 A HA -0.143 4.177 4.320 0.000 0.000 0.220 101 A C 0.578 177.669 177.584 -0.822 0.000 1.158 101 A CA 1.238 52.949 52.037 -0.545 0.000 0.665 101 A CB -0.336 18.304 19.000 -0.599 0.000 0.795 101 A HN 0.462 nan 8.150 nan 0.000 0.460 102 H N -2.281 116.642 119.070 -0.245 0.000 2.767 102 H HA 0.433 4.990 4.556 0.000 0.000 0.235 102 H C 1.349 176.448 175.328 -0.381 0.000 1.256 102 H CA 0.294 56.089 56.048 -0.422 0.000 0.957 102 H CB -0.103 29.290 29.762 -0.615 0.000 2.117 102 H HN 0.428 nan 8.280 nan 0.000 0.602 103 A N 0.778 123.475 122.820 -0.205 0.000 2.015 103 A HA -0.139 4.181 4.320 0.000 0.000 0.219 103 A C 1.921 179.416 177.584 -0.148 0.000 1.163 103 A CA 1.148 53.087 52.037 -0.164 0.000 0.646 103 A CB 0.101 19.026 19.000 -0.125 0.000 0.806 103 A HN 0.269 nan 8.150 nan 0.000 0.448 104 E N 0.643 120.748 120.200 -0.159 0.000 2.204 104 E HA -0.112 4.238 4.350 0.000 0.000 0.194 104 E C 1.453 177.989 176.600 -0.107 0.000 0.989 104 E CA 1.328 57.662 56.400 -0.110 0.000 0.824 104 E CB -0.232 29.403 29.700 -0.108 0.000 0.756 104 E HN 0.643 nan 8.360 nan 0.000 0.477 105 K N 0.168 120.435 120.400 -0.222 0.000 2.374 105 K HA 0.129 4.450 4.320 0.000 0.000 0.196 105 K C -0.283 176.311 176.600 -0.010 0.000 1.023 105 K CA 0.012 56.186 56.287 -0.189 0.000 1.103 105 K CB 0.206 32.367 32.500 -0.565 0.000 0.848 105 K HN -0.052 nan 8.250 nan 0.000 0.528 106 N N 0.451 119.106 118.700 -0.076 0.000 2.756 106 N HA -0.150 4.591 4.740 0.000 0.000 0.248 106 N C -1.627 173.904 175.510 0.035 0.000 1.062 106 N CA 0.717 53.702 53.050 -0.109 0.000 0.696 106 N CB -1.233 37.324 38.487 0.117 0.000 0.946 106 N HN 0.234 nan 8.380 nan 0.000 0.548 107 W N 0.776 121.974 121.300 -0.169 0.000 2.388 107 W HA 0.428 5.088 4.660 0.000 0.000 0.308 107 W C 0.627 177.083 176.519 -0.104 0.000 1.263 107 W CA -0.489 56.823 57.345 -0.055 0.000 1.286 107 W CB -0.530 28.927 29.460 -0.005 0.000 1.294 107 W HN -0.008 nan 8.180 nan 0.000 0.493 108 F N 1.370 121.435 119.950 0.191 0.000 2.408 108 F HA 0.447 4.974 4.527 0.000 0.000 0.325 108 F C 0.507 176.397 175.800 0.150 0.000 1.082 108 F CA -1.199 56.891 58.000 0.150 0.000 1.032 108 F CB 0.450 39.474 39.000 0.041 0.000 1.259 108 F HN -0.267 nan 8.300 nan 0.000 0.503 109 V N 1.273 121.410 119.914 0.372 0.000 2.530 109 V HA 0.675 4.796 4.120 0.000 0.000 0.282 109 V C 0.334 176.629 176.094 0.335 0.000 1.048 109 V CA -0.022 62.393 62.300 0.192 0.000 0.997 109 V CB 0.655 32.435 31.823 -0.071 0.000 0.987 109 V HN 0.889 nan 8.190 nan 0.000 0.477 110 G N 4.360 113.306 108.800 0.244 0.000 2.703 110 G HA2 0.643 4.603 3.960 0.000 0.000 0.294 110 G HA3 0.643 4.603 3.960 0.000 0.000 0.294 110 G C -1.826 173.129 174.900 0.092 0.000 1.451 110 G CA -0.701 44.525 45.100 0.210 0.000 0.869 110 G HN 0.574 nan 8.290 nan 0.000 0.516 111 L N 0.920 122.136 121.223 -0.012 0.000 2.365 111 L HA 0.518 4.858 4.340 0.000 0.000 0.273 111 L C 0.334 177.108 176.870 -0.159 0.000 1.000 111 L CA -0.975 53.809 54.840 -0.093 0.000 0.819 111 L CB 2.445 44.438 42.059 -0.110 0.000 1.284 111 L HN 0.409 nan 8.230 nan 0.000 0.418 112 K N 1.294 121.596 120.400 -0.162 0.000 2.138 112 K HA 0.200 4.520 4.320 0.000 0.000 0.251 112 K C 0.660 177.165 176.600 -0.160 0.000 1.015 112 K CA -0.465 55.736 56.287 -0.144 0.000 0.917 112 K CB 0.964 33.393 32.500 -0.118 0.000 1.021 112 K HN 0.432 nan 8.250 nan 0.000 0.485 113 K N 0.970 121.315 120.400 -0.093 0.000 2.280 113 K HA -0.156 4.164 4.320 0.000 0.000 0.202 113 K C 1.108 177.725 176.600 0.029 0.000 1.047 113 K CA 1.513 57.787 56.287 -0.023 0.000 0.942 113 K CB -0.173 32.313 32.500 -0.024 0.000 0.739 113 K HN 0.506 nan 8.250 nan 0.000 0.457 114 N N -0.411 118.250 118.700 -0.065 0.000 2.398 114 N HA 0.017 4.757 4.740 0.000 0.000 0.188 114 N C 0.919 176.304 175.510 -0.208 0.000 1.122 114 N CA 0.768 53.785 53.050 -0.054 0.000 0.866 114 N CB 0.588 39.045 38.487 -0.049 0.000 0.970 114 N HN 0.184 nan 8.380 nan 0.000 0.462 115 G N -0.571 107.878 108.800 -0.586 0.000 2.176 115 G HA2 -0.298 3.663 3.960 0.000 0.000 0.253 115 G HA3 -0.298 3.663 3.960 0.000 0.000 0.253 115 G C 0.029 174.695 174.900 -0.390 0.000 0.979 115 G CA 0.417 44.956 45.100 -0.935 0.000 0.641 115 G HN 0.867 nan 8.290 nan 0.000 0.530 116 S N -0.115 115.443 115.700 -0.237 0.000 2.554 116 S HA 0.582 5.052 4.470 0.000 0.000 0.278 116 S C 1.017 175.546 174.600 -0.119 0.000 1.242 116 S CA -0.214 57.904 58.200 -0.137 0.000 1.051 116 S CB 1.454 64.597 63.200 -0.095 0.000 0.986 116 S HN 1.717 nan 8.310 nan 0.000 0.502 117 C N 2.298 121.552 119.300 -0.077 0.000 2.676 117 C HA 0.531 4.991 4.460 0.000 0.000 0.416 117 C C 0.438 175.394 174.990 -0.058 0.000 1.299 117 C CA -0.916 58.072 59.018 -0.050 0.000 2.048 117 C CB -0.976 26.751 27.740 -0.021 0.000 2.713 117 C HN 0.998 nan 8.230 nan 0.000 0.624 118 K N 1.364 121.732 120.400 -0.053 0.000 2.118 118 K HA 0.363 4.683 4.320 0.000 0.000 0.264 118 K C 0.276 176.819 176.600 -0.095 0.000 1.000 118 K CA -0.425 55.815 56.287 -0.078 0.000 0.929 118 K CB 0.641 33.093 32.500 -0.081 0.000 1.021 118 K HN 0.849 nan 8.250 nan 0.000 0.463 119 R N 1.512 121.926 120.500 -0.144 0.000 2.357 119 R HA 0.098 4.438 4.340 0.000 0.000 0.296 119 R C 1.163 177.257 176.300 -0.344 0.000 1.052 119 R CA 0.322 56.290 56.100 -0.220 0.000 0.988 119 R CB 0.835 31.000 30.300 -0.226 0.000 1.025 119 R HN 0.932 nan 8.270 nan 0.000 0.469 120 G N 4.994 113.497 108.800 -0.495 0.000 2.732 120 G HA2 -0.284 3.676 3.960 0.000 0.000 0.222 120 G HA3 -0.284 3.676 3.960 0.000 0.000 0.222 120 G C -1.062 173.279 174.900 -0.930 0.000 1.203 120 G CA 0.732 45.382 45.100 -0.751 0.000 0.780 120 G HN 0.591 nan 8.290 nan 0.000 0.621 121 P HA -0.053 nan 4.420 nan 0.000 0.221 121 P C 1.671 178.812 177.300 -0.265 0.000 1.145 121 P CA 0.878 63.695 63.100 -0.471 0.000 0.795 121 P CB 0.077 31.594 31.700 -0.305 0.000 0.775 122 R N -0.841 119.467 120.500 -0.319 0.000 2.313 122 R HA 0.105 4.445 4.340 0.000 0.000 0.199 122 R C 0.934 176.948 176.300 -0.476 0.000 0.958 122 R CA 0.566 56.511 56.100 -0.257 0.000 1.047 122 R CB -1.440 28.767 30.300 -0.156 0.000 0.955 122 R HN 0.307 nan 8.270 nan 0.000 0.481 123 T N -0.600 113.646 114.554 -0.512 0.000 2.922 123 T HA 0.482 4.832 4.350 0.000 0.000 0.285 123 T C -0.056 174.225 174.700 -0.698 0.000 1.005 123 T CA -0.489 61.364 62.100 -0.411 0.000 1.061 123 T CB 1.799 70.648 68.868 -0.032 0.000 1.007 123 T HN 0.158 nan 8.240 nan 0.000 0.502 124 H N -0.295 118.734 119.070 -0.068 0.000 3.042 124 H HA 0.223 4.779 4.556 0.000 0.000 0.346 124 H C -1.218 173.953 175.328 -0.263 0.000 1.294 124 H CA -0.694 55.334 56.048 -0.033 0.000 1.141 124 H CB 0.622 30.411 29.762 0.044 0.000 1.872 124 H HN 0.626 nan 8.280 nan 0.000 0.541 125 Y N 0.388 120.692 120.300 0.007 0.000 2.597 125 Y HA 0.247 4.797 4.550 0.000 0.000 0.336 125 Y C 1.693 177.556 175.900 -0.061 0.000 1.216 125 Y CA 2.397 60.434 58.100 -0.105 0.000 1.463 125 Y CB 0.402 38.905 38.460 0.071 0.000 1.303 125 Y HN 1.021 nan 8.280 nan 0.000 0.576 126 G N 1.755 110.603 108.800 0.081 0.000 2.213 126 G HA2 -0.207 3.754 3.960 0.000 0.000 0.226 126 G HA3 -0.207 3.754 3.960 0.000 0.000 0.226 126 G C -0.020 174.855 174.900 -0.042 0.000 0.992 126 G CA -0.320 44.797 45.100 0.027 0.000 0.632 126 G HN 0.542 nan 8.290 nan 0.000 0.511 127 Q N -0.005 119.734 119.800 -0.101 0.000 2.230 127 Q HA 0.563 4.903 4.340 0.000 0.000 0.248 127 Q C 0.905 176.782 176.000 -0.204 0.000 0.915 127 Q CA -0.516 55.208 55.803 -0.131 0.000 0.900 127 Q CB 1.292 29.945 28.738 -0.141 0.000 1.229 127 Q HN 0.256 nan 8.270 nan 0.000 0.439 128 K N 0.862 121.141 120.400 -0.201 0.000 2.296 128 K HA -0.043 4.278 4.320 0.000 0.000 0.200 128 K C 1.725 178.133 176.600 -0.320 0.000 1.048 128 K CA 0.796 56.917 56.287 -0.277 0.000 0.966 128 K CB 0.046 32.412 32.500 -0.223 0.000 0.754 128 K HN 0.663 nan 8.250 nan 0.000 0.466 129 A N 2.051 124.717 122.820 -0.256 0.000 1.978 129 A HA -0.155 4.165 4.320 0.000 0.000 0.220 129 A C 2.051 179.465 177.584 -0.283 0.000 1.170 129 A CA 1.398 53.283 52.037 -0.252 0.000 0.636 129 A CB -0.707 18.192 19.000 -0.169 0.000 0.810 129 A HN 0.489 nan 8.150 nan 0.000 0.448 130 I N -3.302 117.106 120.570 -0.270 0.000 3.793 130 I HA 0.296 4.467 4.170 0.000 0.000 0.315 130 I C -0.209 175.837 176.117 -0.118 0.000 1.275 130 I CA -0.164 61.051 61.300 -0.141 0.000 1.214 130 I CB -0.056 37.716 38.000 -0.380 0.000 1.018 130 I HN -0.007 nan 8.210 nan 0.000 0.439 131 L N 2.235 123.229 121.223 -0.382 0.000 2.260 131 L HA 0.443 4.784 4.340 0.000 0.000 0.289 131 L C -0.946 175.675 176.870 -0.414 0.000 1.057 131 L CA -0.187 54.436 54.840 -0.362 0.000 0.811 131 L CB 0.390 42.002 42.059 -0.746 0.000 1.184 131 L HN 0.020 nan 8.230 nan 0.000 0.429 132 F N 3.543 123.576 119.950 0.139 0.000 2.538 132 F HA 0.608 5.135 4.527 0.000 0.000 0.325 132 F C -0.066 175.903 175.800 0.280 0.000 1.066 132 F CA -0.684 57.452 58.000 0.228 0.000 0.946 132 F CB 1.798 40.968 39.000 0.282 0.000 1.199 132 F HN 0.180 nan 8.300 nan 0.000 0.473 133 L N 4.615 126.116 121.223 0.464 0.000 2.372 133 L HA 0.411 4.751 4.340 0.000 0.000 0.273 133 L C -2.512 174.542 176.870 0.307 0.000 0.989 133 L CA -2.007 53.006 54.840 0.289 0.000 0.841 133 L CB 1.902 44.062 42.059 0.168 0.000 1.225 133 L HN 0.289 nan 8.230 nan 0.000 0.414 134 P HA 0.224 nan 4.420 nan 0.000 0.276 134 P C -1.127 176.264 177.300 0.152 0.000 1.235 134 P CA -0.078 63.149 63.100 0.213 0.000 0.772 134 P CB 1.263 33.072 31.700 0.182 0.000 0.871 135 L N 5.503 126.817 121.223 0.152 0.000 2.365 135 L HA 0.485 4.825 4.340 0.000 0.000 0.273 135 L C -2.149 174.756 176.870 0.059 0.000 1.000 135 L CA -2.785 52.114 54.840 0.098 0.000 0.819 135 L CB 2.537 44.669 42.059 0.123 0.000 1.284 135 L HN 0.188 nan 8.230 nan 0.000 0.418 136 P HA 0.078 nan 4.420 nan 0.000 0.271 136 P C -0.118 177.179 177.300 -0.004 0.000 1.216 136 P CA -0.218 62.892 63.100 0.016 0.000 0.776 136 P CB 1.378 33.084 31.700 0.010 0.000 0.881 137 V N 0.000 119.905 119.914 -0.016 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 137 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556