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 3ba7_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRINPAGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE 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 0.000 175.829 175.800 0.049 0.000 0.967 1 F CA 0.000 58.030 58.000 0.050 0.000 1.383 1 F CB 0.000 39.022 39.000 0.036 0.000 1.145 2 N N 3.259 121.983 118.700 0.040 0.000 2.430 2 N HA 0.449 5.189 4.740 -0.001 0.000 0.265 2 N C -0.554 174.887 175.510 -0.115 0.000 1.100 2 N CA 0.122 53.161 53.050 -0.017 0.000 0.961 2 N CB 1.602 40.108 38.487 0.032 0.000 1.075 2 N HN 0.300 nan 8.380 nan 0.000 0.478 3 L N 3.622 124.740 121.223 -0.174 0.000 2.331 3 L HA 0.548 4.888 4.340 -0.001 0.000 0.275 3 L C -1.899 174.910 176.870 -0.103 0.000 1.022 3 L CA -1.854 52.870 54.840 -0.194 0.000 0.812 3 L CB 1.480 43.373 42.059 -0.278 0.000 1.257 3 L HN 0.263 nan 8.230 nan 0.000 0.435 4 P HA 0.337 nan 4.420 nan 0.000 0.276 4 P C -2.563 174.691 177.300 -0.077 0.000 1.252 4 P CA -1.121 61.940 63.100 -0.065 0.000 0.802 4 P CB 0.266 31.933 31.700 -0.053 0.000 1.035 5 P HA 0.253 nan 4.420 nan 0.000 0.343 5 P C 0.258 177.489 177.300 -0.115 0.000 1.358 5 P CA 0.284 63.336 63.100 -0.080 0.000 0.802 5 P CB -0.365 31.301 31.700 -0.057 0.000 1.886 6 G N -0.029 108.703 108.800 -0.113 0.000 2.880 6 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.617 6 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.617 6 G C -0.528 174.211 174.900 -0.267 0.000 1.493 6 G CA 0.047 45.059 45.100 -0.147 0.000 0.916 6 G HN 1.087 nan 8.290 nan 0.000 0.553 7 N N -2.330 116.183 118.700 -0.311 0.000 3.343 7 N HA 0.682 5.422 4.740 -0.001 0.000 0.330 7 N C -0.110 175.077 175.510 -0.538 0.000 1.560 7 N CA -0.786 51.960 53.050 -0.506 0.000 0.752 7 N CB 0.506 38.858 38.487 -0.225 0.000 1.863 7 N HN 0.486 nan 8.380 nan 0.000 0.636 8 Y N -1.017 119.299 120.300 0.026 0.000 2.584 8 Y HA 0.474 5.024 4.550 -0.001 0.000 0.254 8 Y C 1.199 177.112 175.900 0.021 0.000 1.177 8 Y CA -0.580 57.537 58.100 0.029 0.000 1.216 8 Y CB 0.183 38.665 38.460 0.037 0.000 1.172 8 Y HN 0.409 nan 8.280 nan 0.000 0.529 9 K N 0.923 121.375 120.400 0.087 0.000 2.097 9 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 9 K C 0.415 177.046 176.600 0.051 0.000 1.049 9 K CA 1.263 57.588 56.287 0.064 0.000 0.933 9 K CB 0.130 32.646 32.500 0.027 0.000 0.717 9 K HN 0.203 nan 8.250 nan 0.000 0.442 10 K N 0.316 120.740 120.400 0.040 0.000 2.350 10 K HA 0.326 4.646 4.320 -0.001 0.000 0.241 10 K C -2.677 173.943 176.600 0.034 0.000 0.994 10 K CA -2.247 54.056 56.287 0.027 0.000 0.839 10 K CB 1.726 34.232 32.500 0.009 0.000 1.244 10 K HN -0.157 nan 8.250 nan 0.000 0.443 11 P HA 0.134 nan 4.420 nan 0.000 0.272 11 P C -1.014 176.292 177.300 0.009 0.000 1.240 11 P CA -0.196 62.910 63.100 0.010 0.000 0.791 11 P CB 0.780 32.472 31.700 -0.013 0.000 0.978 12 K N 0.737 121.144 120.400 0.012 0.000 2.495 12 K HA 0.555 4.875 4.320 -0.001 0.000 0.268 12 K C -0.469 176.143 176.600 0.021 0.000 1.008 12 K CA -0.905 55.396 56.287 0.024 0.000 0.882 12 K CB 1.582 34.115 32.500 0.056 0.000 1.443 12 K HN 0.411 nan 8.250 nan 0.000 0.447 13 L N 1.806 123.061 121.223 0.053 0.000 2.317 13 L HA 0.491 4.830 4.340 -0.001 0.000 0.281 13 L C -0.115 176.904 176.870 0.248 0.000 1.024 13 L CA -0.899 53.999 54.840 0.097 0.000 0.810 13 L CB 0.880 42.943 42.059 0.007 0.000 1.240 13 L HN 0.268 nan 8.230 nan 0.000 0.427 14 L N 3.893 125.283 121.223 0.278 0.000 2.287 14 L HA 0.293 4.633 4.340 -0.001 0.000 0.280 14 L C -0.761 176.464 176.870 0.593 0.000 1.055 14 L CA -0.452 54.587 54.840 0.332 0.000 0.863 14 L CB 0.452 42.513 42.059 0.003 0.000 1.245 14 L HN 0.488 nan 8.230 nan 0.000 0.432 15 Y N 3.650 124.223 120.300 0.456 0.000 2.336 15 Y HA 0.202 4.752 4.550 -0.001 0.000 0.335 15 Y C 0.013 175.985 175.900 0.120 0.000 1.046 15 Y CA -0.345 57.900 58.100 0.242 0.000 1.198 15 Y CB 1.137 39.701 38.460 0.174 0.000 1.182 15 Y HN 0.550 nan 8.280 nan 0.000 0.502 16 C N 6.889 125.809 119.300 -0.634 0.000 2.265 16 C HA 0.294 4.753 4.460 -0.001 0.000 0.332 16 C C 1.321 175.755 174.990 -0.927 0.000 1.248 16 C CA 0.083 58.581 59.018 -0.867 0.000 1.727 16 C CB -1.158 26.107 27.740 -0.791 0.000 2.348 16 C HN 1.029 nan 8.230 nan 0.000 0.519 17 S N 3.933 119.282 115.700 -0.586 0.000 2.603 17 S HA -0.131 4.339 4.470 -0.001 0.000 0.229 17 S C 1.482 175.903 174.600 -0.299 0.000 0.972 17 S CA 1.082 59.090 58.200 -0.319 0.000 0.935 17 S CB -0.444 62.775 63.200 0.032 0.000 0.769 17 S HN 0.884 nan 8.310 nan 0.000 0.536 18 N N 2.609 121.085 118.700 -0.374 0.000 2.080 18 N HA 0.016 4.756 4.740 -0.001 0.000 0.189 18 N C 1.499 176.897 175.510 -0.188 0.000 1.036 18 N CA 1.804 54.697 53.050 -0.261 0.000 0.846 18 N CB -0.711 37.609 38.487 -0.279 0.000 1.015 18 N HN 0.484 nan 8.380 nan 0.000 0.423 19 G N -2.860 105.827 108.800 -0.188 0.000 3.342 19 G HA2 0.368 4.327 3.960 -0.001 0.000 0.252 19 G HA3 0.368 4.327 3.960 -0.001 0.000 0.252 19 G C 0.574 175.290 174.900 -0.307 0.000 1.011 19 G CA 0.204 45.238 45.100 -0.110 0.000 0.869 19 G HN 0.607 nan 8.290 nan 0.000 0.514 20 G N 0.043 108.556 108.800 -0.480 0.000 2.137 20 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.237 20 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.237 20 G C -0.001 174.426 174.900 -0.789 0.000 1.002 20 G CA 0.227 44.923 45.100 -0.674 0.000 0.702 20 G HN 0.715 nan 8.290 nan 0.000 0.515 21 H N -1.081 117.641 119.070 -0.581 0.000 2.482 21 H HA 0.652 5.208 4.556 -0.000 0.000 0.344 21 H C 0.068 175.128 175.328 -0.447 0.000 1.151 21 H CA -0.277 55.521 56.048 -0.418 0.000 1.300 21 H CB 0.653 30.302 29.762 -0.189 0.000 1.494 21 H HN 0.128 nan 8.280 nan 0.000 0.542 22 F N 1.376 121.433 119.950 0.178 0.000 2.404 22 F HA 0.168 4.695 4.527 -0.001 0.000 0.339 22 F C 0.071 175.965 175.800 0.156 0.000 1.105 22 F CA -0.939 57.172 58.000 0.184 0.000 1.087 22 F CB 0.597 39.696 39.000 0.164 0.000 1.143 22 F HN 0.288 nan 8.300 nan 0.000 0.491 23 L N 4.162 125.583 121.223 0.330 0.000 2.455 23 L HA 0.259 4.598 4.340 -0.001 0.000 0.272 23 L C -0.057 176.890 176.870 0.128 0.000 1.174 23 L CA 0.340 55.282 54.840 0.170 0.000 0.869 23 L CB 0.126 42.203 42.059 0.030 0.000 1.130 23 L HN 0.693 nan 8.230 nan 0.000 0.474 24 R N 5.320 125.873 120.500 0.088 0.000 2.532 24 R HA 0.577 4.917 4.340 -0.001 0.000 0.297 24 R C -1.460 174.860 176.300 0.034 0.000 0.984 24 R CA -0.588 55.563 56.100 0.084 0.000 0.884 24 R CB 0.996 31.363 30.300 0.112 0.000 1.182 24 R HN 0.725 nan 8.270 nan 0.000 0.442 25 I N 4.665 125.252 120.570 0.028 0.000 2.359 25 I HA 0.239 4.408 4.170 -0.001 0.000 0.284 25 I C -0.235 175.852 176.117 -0.051 0.000 1.018 25 I CA -0.874 60.418 61.300 -0.013 0.000 1.173 25 I CB 1.276 39.259 38.000 -0.028 0.000 1.326 25 I HN 0.507 nan 8.210 nan 0.000 0.462 26 N N 8.508 127.149 118.700 -0.097 0.000 2.482 26 N HA 0.129 4.868 4.740 -0.001 0.000 0.260 26 N C -1.454 173.905 175.510 -0.251 0.000 1.236 26 N CA -1.132 51.774 53.050 -0.240 0.000 0.938 26 N CB 0.822 39.225 38.487 -0.140 0.000 1.128 26 N HN 0.350 nan 8.380 nan 0.000 0.448 27 P HA -0.145 nan 4.420 nan 0.000 0.219 27 P C 0.635 177.882 177.300 -0.088 0.000 1.146 27 P CA 1.221 64.204 63.100 -0.195 0.000 0.808 27 P CB 0.185 31.780 31.700 -0.176 0.000 0.779 28 A N -0.634 122.137 122.820 -0.081 0.000 2.209 28 A HA 0.328 4.648 4.320 -0.001 0.000 0.212 28 A C 1.826 179.408 177.584 -0.003 0.000 1.158 28 A CA 1.122 53.139 52.037 -0.033 0.000 0.742 28 A CB -1.273 17.709 19.000 -0.031 0.000 0.790 28 A HN 0.309 nan 8.150 nan 0.000 0.472 29 G N -1.258 107.540 108.800 -0.002 0.000 2.176 29 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.232 29 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.232 29 G C 0.507 175.447 174.900 0.067 0.000 0.986 29 G CA 0.667 45.798 45.100 0.052 0.000 0.643 29 G HN 1.369 nan 8.290 nan 0.000 0.522 30 T N -1.430 113.139 114.554 0.025 0.000 2.882 30 T HA 0.687 5.037 4.350 -0.001 0.000 0.287 30 T C -0.040 174.669 174.700 0.016 0.000 1.014 30 T CA -0.202 61.915 62.100 0.028 0.000 1.049 30 T CB 2.763 71.633 68.868 0.003 0.000 1.001 30 T HN 0.901 nan 8.240 nan 0.000 0.525 31 V N 2.916 122.842 119.914 0.020 0.000 2.638 31 V HA 0.660 4.779 4.120 -0.001 0.000 0.306 31 V C -0.834 175.259 176.094 -0.002 0.000 1.052 31 V CA -0.694 61.609 62.300 0.005 0.000 0.885 31 V CB 1.672 33.497 31.823 0.004 0.000 0.999 31 V HN 1.260 nan 8.190 nan 0.000 0.424 32 D N 2.744 123.143 120.400 -0.002 0.000 3.103 32 D HA 0.619 5.258 4.640 -0.001 0.000 0.337 32 D C -0.254 176.046 176.300 -0.000 0.000 1.356 32 D CA -0.146 53.843 54.000 -0.018 0.000 0.951 32 D CB 1.474 42.257 40.800 -0.028 0.000 1.438 32 D HN 0.767 nan 8.370 nan 0.000 0.562 33 G N -1.774 107.002 108.800 -0.040 0.000 2.533 33 G HA2 0.574 4.534 3.960 -0.001 0.000 0.304 33 G HA3 0.574 4.534 3.960 -0.001 0.000 0.304 33 G C -1.369 173.598 174.900 0.112 0.000 1.263 33 G CA -0.508 44.606 45.100 0.023 0.000 0.964 33 G HN 0.558 nan 8.290 nan 0.000 0.479 34 T N -0.912 113.813 114.554 0.286 0.000 2.923 34 T HA 0.424 4.773 4.350 -0.001 0.000 0.311 34 T C 0.507 175.414 174.700 0.345 0.000 1.183 34 T CA -0.650 61.652 62.100 0.336 0.000 1.020 34 T CB 1.616 70.628 68.868 0.239 0.000 1.165 34 T HN 0.405 nan 8.240 nan 0.000 0.482 35 R N 1.260 121.885 120.500 0.210 0.000 2.317 35 R HA 0.144 4.483 4.340 -0.001 0.000 0.208 35 R C -0.250 176.225 176.300 0.292 0.000 0.914 35 R CA -0.157 56.004 56.100 0.102 0.000 1.060 35 R CB 0.161 30.400 30.300 -0.101 0.000 1.015 35 R HN 0.504 nan 8.270 nan 0.000 0.498 36 D N 1.234 121.793 120.400 0.265 0.000 2.352 36 D HA -0.005 4.634 4.640 -0.001 0.000 0.245 36 D C 0.957 177.354 176.300 0.161 0.000 1.224 36 D CA 0.006 54.119 54.000 0.189 0.000 0.879 36 D CB 0.682 41.554 40.800 0.120 0.000 1.057 36 D HN -0.186 nan 8.370 nan 0.000 0.491 37 R N 2.293 122.864 120.500 0.119 0.000 2.285 37 R HA -0.085 4.255 4.340 -0.001 0.000 0.213 37 R C 1.257 177.477 176.300 -0.133 0.000 1.068 37 R CA 0.858 56.881 56.100 -0.129 0.000 1.004 37 R CB -0.114 30.143 30.300 -0.072 0.000 0.873 37 R HN 0.527 nan 8.270 nan 0.000 0.467 38 S N -0.629 115.043 115.700 -0.047 0.000 2.593 38 S HA -0.008 4.462 4.470 -0.001 0.000 0.217 38 S C 0.551 175.117 174.600 -0.057 0.000 0.966 38 S CA -0.438 57.730 58.200 -0.053 0.000 0.914 38 S CB 0.061 63.247 63.200 -0.023 0.000 0.776 38 S HN 0.127 nan 8.310 nan 0.000 0.523 39 D N 1.563 121.940 120.400 -0.039 0.000 2.455 39 D HA 0.007 4.647 4.640 -0.001 0.000 0.241 39 D C 0.349 176.584 176.300 -0.108 0.000 1.138 39 D CA 0.215 54.199 54.000 -0.027 0.000 0.877 39 D CB 0.764 41.593 40.800 0.048 0.000 1.187 39 D HN 0.189 nan 8.370 nan 0.000 0.451 40 Q N 2.030 121.704 119.800 -0.209 0.000 2.320 40 Q HA -0.015 4.325 4.340 -0.001 0.000 0.201 40 Q C 0.176 175.876 176.000 -0.501 0.000 0.910 40 Q CA 0.441 56.031 55.803 -0.354 0.000 0.946 40 Q CB 0.050 28.545 28.738 -0.405 0.000 1.062 40 Q HN 0.557 nan 8.270 nan 0.000 0.503 41 H N -0.736 118.321 119.070 -0.021 0.000 2.528 41 H HA 0.205 4.761 4.556 -0.001 0.000 0.282 41 H C 1.400 176.718 175.328 -0.017 0.000 1.097 41 H CA -0.050 55.987 56.048 -0.019 0.000 1.121 41 H CB 0.357 30.115 29.762 -0.007 0.000 1.590 41 H HN 0.174 nan 8.280 nan 0.000 0.553 42 I N -2.421 118.165 120.570 0.025 0.000 4.018 42 I HA 0.223 4.392 4.170 -0.001 0.000 0.337 42 I C -0.310 175.787 176.117 -0.034 0.000 1.327 42 I CA -0.330 60.981 61.300 0.019 0.000 1.100 42 I CB 0.390 38.394 38.000 0.006 0.000 1.025 42 I HN -0.129 nan 8.210 nan 0.000 0.396 43 Q N 2.931 122.694 119.800 -0.062 0.000 2.307 43 Q HA 0.617 4.957 4.340 -0.001 0.000 0.259 43 Q C -1.002 174.967 176.000 -0.052 0.000 0.998 43 Q CA 0.549 56.312 55.803 -0.067 0.000 0.923 43 Q CB 1.456 30.146 28.738 -0.080 0.000 1.196 43 Q HN 0.439 nan 8.270 nan 0.000 0.416 44 L N 1.960 123.156 121.223 -0.046 0.000 2.362 44 L HA 0.520 4.859 4.340 -0.001 0.000 0.271 44 L C -0.452 176.395 176.870 -0.039 0.000 1.002 44 L CA -1.238 53.567 54.840 -0.058 0.000 0.818 44 L CB 1.936 43.947 42.059 -0.081 0.000 1.298 44 L HN 0.410 nan 8.230 nan 0.000 0.420 45 Q N 2.583 122.354 119.800 -0.048 0.000 2.325 45 Q HA 0.599 4.939 4.340 -0.001 0.000 0.262 45 Q C -1.509 174.495 176.000 0.007 0.000 0.968 45 Q CA -0.285 55.511 55.803 -0.011 0.000 0.877 45 Q CB 1.549 30.270 28.738 -0.027 0.000 1.253 45 Q HN 0.444 nan 8.270 nan 0.000 0.448 46 L N 2.341 123.611 121.223 0.077 0.000 2.344 46 L HA 0.749 5.088 4.340 -0.001 0.000 0.272 46 L C -0.333 176.540 176.870 0.006 0.000 1.035 46 L CA -0.085 54.805 54.840 0.083 0.000 0.807 46 L CB 1.976 44.162 42.059 0.213 0.000 1.237 46 L HN 0.853 nan 8.230 nan 0.000 0.442 47 S N 0.357 115.950 115.700 -0.178 0.000 2.540 47 S HA 0.885 5.355 4.470 -0.001 0.000 0.275 47 S C -0.871 173.391 174.600 -0.564 0.000 1.123 47 S CA -0.817 57.182 58.200 -0.334 0.000 0.907 47 S CB 1.667 64.848 63.200 -0.032 0.000 1.081 47 S HN 0.775 nan 8.310 nan 0.000 0.476 48 A N 1.163 123.557 122.820 -0.709 0.000 2.276 48 A HA 0.619 4.939 4.320 -0.001 0.000 0.300 48 A C 0.827 178.262 177.584 -0.249 0.000 1.235 48 A CA -0.417 51.328 52.037 -0.488 0.000 0.867 48 A CB 0.516 19.318 19.000 -0.331 0.000 1.137 48 A HN 1.003 nan 8.150 nan 0.000 0.527 49 E N 2.007 122.045 120.200 -0.270 0.000 2.140 49 E HA 0.116 4.466 4.350 -0.001 0.000 0.191 49 E C 0.310 176.833 176.600 -0.128 0.000 0.973 49 E CA 1.380 57.634 56.400 -0.244 0.000 0.829 49 E CB 0.257 29.694 29.700 -0.438 0.000 0.781 49 E HN 0.538 nan 8.360 nan 0.000 0.466 50 S N -1.247 114.397 115.700 -0.094 0.000 2.607 50 S HA 0.432 4.902 4.470 -0.001 0.000 0.273 50 S C -1.372 173.249 174.600 0.035 0.000 1.148 50 S CA -0.749 57.440 58.200 -0.018 0.000 0.833 50 S CB 1.740 64.933 63.200 -0.012 0.000 1.130 50 S HN -0.021 nan 8.310 nan 0.000 0.470 51 V N 2.378 122.351 119.914 0.099 0.000 2.509 51 V HA 0.331 4.450 4.120 -0.001 0.000 0.297 51 V C 1.511 177.717 176.094 0.185 0.000 1.014 51 V CA 1.700 64.096 62.300 0.160 0.000 1.127 51 V CB -0.163 31.804 31.823 0.239 0.000 0.925 51 V HN 1.381 nan 8.190 nan 0.000 0.480 52 G N 3.950 112.805 108.800 0.091 0.000 2.184 52 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.264 52 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.264 52 G C 0.006 174.951 174.900 0.075 0.000 0.975 52 G CA 0.269 45.384 45.100 0.025 0.000 0.642 52 G HN 0.703 nan 8.290 nan 0.000 0.536 53 E N -0.109 120.121 120.200 0.049 0.000 2.176 53 E HA 0.563 4.913 4.350 -0.001 0.000 0.267 53 E C 0.064 176.621 176.600 -0.072 0.000 0.893 53 E CA -0.478 55.924 56.400 0.003 0.000 0.761 53 E CB 2.613 32.283 29.700 -0.050 0.000 1.133 53 E HN 0.730 nan 8.360 nan 0.000 0.409 54 V N 0.075 119.986 119.914 -0.004 0.000 3.040 54 V HA 0.568 4.688 4.120 -0.001 0.000 0.312 54 V C -1.263 174.854 176.094 0.038 0.000 1.115 54 V CA -0.872 61.396 62.300 -0.054 0.000 0.998 54 V CB 1.224 33.088 31.823 0.069 0.000 1.042 54 V HN 0.471 nan 8.190 nan 0.000 0.433 55 Y N 1.576 121.919 120.300 0.071 0.000 2.457 55 Y HA 0.777 5.326 4.550 -0.001 0.000 0.333 55 Y C 0.117 176.060 175.900 0.072 0.000 1.119 55 Y CA -1.657 56.539 58.100 0.160 0.000 1.143 55 Y CB 1.836 40.434 38.460 0.230 0.000 1.230 55 Y HN 0.584 nan 8.280 nan 0.000 0.469 56 I N 3.181 123.893 120.570 0.236 0.000 2.439 56 I HA 0.334 4.504 4.170 -0.001 0.000 0.283 56 I C -0.634 175.440 176.117 -0.071 0.000 1.023 56 I CA -0.668 60.623 61.300 -0.015 0.000 1.100 56 I CB 1.432 39.303 38.000 -0.214 0.000 1.238 56 I HN 0.382 nan 8.210 nan 0.000 0.445 57 K N 4.373 124.684 120.400 -0.149 0.000 2.316 57 K HA 0.457 4.776 4.320 -0.001 0.000 0.251 57 K C -0.403 176.079 176.600 -0.196 0.000 0.934 57 K CA -0.467 55.645 56.287 -0.292 0.000 0.802 57 K CB 2.129 34.328 32.500 -0.502 0.000 1.171 57 K HN 0.520 nan 8.250 nan 0.000 0.426 58 S N 1.753 117.348 115.700 -0.174 0.000 2.510 58 S HA -0.003 4.467 4.470 -0.001 0.000 0.279 58 S C 1.174 175.716 174.600 -0.098 0.000 1.284 58 S CA 0.063 58.207 58.200 -0.094 0.000 1.059 58 S CB 0.581 63.758 63.200 -0.039 0.000 0.901 58 S HN 0.714 nan 8.310 nan 0.000 0.491 59 T N 1.861 116.371 114.554 -0.074 0.000 3.023 59 T HA 0.018 4.368 4.350 -0.001 0.000 0.266 59 T C 1.393 176.062 174.700 -0.052 0.000 1.093 59 T CA 0.910 62.969 62.100 -0.069 0.000 1.129 59 T CB -0.232 68.601 68.868 -0.059 0.000 0.899 59 T HN 0.649 nan 8.240 nan 0.000 0.491 60 E N 2.170 122.349 120.200 -0.036 0.000 2.076 60 E HA -0.058 4.291 4.350 -0.001 0.000 0.190 60 E C 2.180 178.794 176.600 0.022 0.000 0.979 60 E CA 1.693 58.080 56.400 -0.021 0.000 0.807 60 E CB -0.306 29.360 29.700 -0.057 0.000 0.761 60 E HN 0.721 nan 8.360 nan 0.000 0.454 61 T N -4.760 109.816 114.554 0.037 0.000 2.985 61 T HA 0.351 4.701 4.350 -0.001 0.000 0.254 61 T C 1.498 176.186 174.700 -0.020 0.000 1.021 61 T CA 0.453 62.570 62.100 0.027 0.000 0.957 61 T CB 0.573 69.469 68.868 0.046 0.000 1.047 61 T HN 0.292 nan 8.240 nan 0.000 0.511 62 G N 1.436 110.194 108.800 -0.070 0.000 2.179 62 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 62 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 62 G C -0.093 174.692 174.900 -0.192 0.000 0.977 62 G CA 0.184 45.204 45.100 -0.135 0.000 0.641 62 G HN 0.697 nan 8.290 nan 0.000 0.533 63 Q N -0.608 119.120 119.800 -0.120 0.000 2.373 63 Q HA 0.509 4.849 4.340 -0.001 0.000 0.255 63 Q C -0.474 175.419 176.000 -0.177 0.000 0.980 63 Q CA -0.208 55.555 55.803 -0.068 0.000 0.882 63 Q CB 0.584 29.312 28.738 -0.016 0.000 1.249 63 Q HN 0.422 nan 8.270 nan 0.000 0.438 64 Y N 0.982 121.217 120.300 -0.108 0.000 2.323 64 Y HA 0.225 4.775 4.550 -0.001 0.000 0.331 64 Y C 0.008 175.827 175.900 -0.134 0.000 1.092 64 Y CA -0.851 57.173 58.100 -0.126 0.000 1.150 64 Y CB 0.662 39.009 38.460 -0.189 0.000 1.200 64 Y HN 0.500 nan 8.280 nan 0.000 0.472 65 L N 3.351 124.599 121.223 0.041 0.000 2.453 65 L HA 0.554 4.893 4.340 -0.001 0.000 0.272 65 L C -0.179 176.759 176.870 0.113 0.000 1.182 65 L CA 0.301 55.128 54.840 -0.022 0.000 0.858 65 L CB -0.146 41.832 42.059 -0.135 0.000 1.120 65 L HN 0.750 nan 8.230 nan 0.000 0.474 66 A N 6.051 128.812 122.820 -0.098 0.000 2.587 66 A HA 0.714 5.034 4.320 -0.001 0.000 0.293 66 A C -1.242 176.368 177.584 0.045 0.000 1.087 66 A CA -0.677 51.295 52.037 -0.107 0.000 0.692 66 A CB 1.364 19.944 19.000 -0.700 0.000 1.291 66 A HN 0.762 nan 8.150 nan 0.000 0.407 67 M N 2.285 122.053 119.600 0.279 0.000 2.253 67 M HA 0.427 4.907 4.480 -0.001 0.000 0.314 67 M C -0.970 175.617 176.300 0.479 0.000 1.019 67 M CA -0.598 54.943 55.300 0.401 0.000 0.932 67 M CB 1.266 34.133 32.600 0.444 0.000 1.606 67 M HN 0.967 nan 8.290 nan 0.000 0.430 68 D N 1.985 122.668 120.400 0.471 0.000 2.433 68 D HA 0.068 4.707 4.640 -0.001 0.000 0.255 68 D C 0.739 177.221 176.300 0.302 0.000 1.226 68 D CA -0.233 53.971 54.000 0.339 0.000 1.015 68 D CB 0.423 41.280 40.800 0.095 0.000 1.091 68 D HN 0.590 nan 8.370 nan 0.000 0.527 69 T N -1.625 113.076 114.554 0.245 0.000 2.897 69 T HA -0.130 4.220 4.350 -0.001 0.000 0.271 69 T C 0.481 175.315 174.700 0.225 0.000 1.084 69 T CA 1.175 63.436 62.100 0.269 0.000 1.123 69 T CB -0.407 68.573 68.868 0.187 0.000 0.865 69 T HN 0.338 nan 8.240 nan 0.000 0.496 70 D N -0.457 120.007 120.400 0.107 0.000 2.402 70 D HA 0.295 4.934 4.640 -0.001 0.000 0.216 70 D C 1.350 177.510 176.300 -0.234 0.000 1.128 70 D CA 0.616 54.617 54.000 0.001 0.000 0.833 70 D CB 0.332 41.122 40.800 -0.017 0.000 0.971 70 D HN 0.515 nan 8.370 nan 0.000 0.503 71 G N 0.995 109.635 108.800 -0.266 0.000 2.157 71 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.248 71 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.248 71 G C 0.231 175.007 174.900 -0.207 0.000 0.979 71 G CA -0.225 44.540 45.100 -0.559 0.000 0.650 71 G HN 0.315 nan 8.290 nan 0.000 0.529 72 L N 0.819 122.019 121.223 -0.039 0.000 2.307 72 L HA 0.557 4.897 4.340 -0.001 0.000 0.282 72 L C 1.067 178.037 176.870 0.166 0.000 1.051 72 L CA -0.971 53.886 54.840 0.028 0.000 0.804 72 L CB 1.310 43.381 42.059 0.021 0.000 1.197 72 L HN 0.021 nan 8.230 nan 0.000 0.431 73 L N 3.894 125.198 121.223 0.135 0.000 2.397 73 L HA 0.265 4.604 4.340 -0.001 0.000 0.271 73 L C -0.523 176.483 176.870 0.226 0.000 1.148 73 L CA -0.088 54.852 54.840 0.166 0.000 0.825 73 L CB 0.366 42.466 42.059 0.069 0.000 1.117 73 L HN 0.505 nan 8.230 nan 0.000 0.456 74 Y N 0.438 120.782 120.300 0.073 0.000 2.655 74 Y HA 0.764 5.313 4.550 -0.001 0.000 0.336 74 Y C -0.233 175.705 175.900 0.063 0.000 1.154 74 Y CA -1.518 56.612 58.100 0.051 0.000 1.055 74 Y CB 1.234 39.722 38.460 0.047 0.000 1.295 74 Y HN 0.443 nan 8.280 nan 0.000 0.465 75 G N 0.969 109.815 108.800 0.078 0.000 2.319 75 G HA2 0.453 4.413 3.960 -0.001 0.000 0.308 75 G HA3 0.453 4.413 3.960 -0.001 0.000 0.308 75 G C -1.191 173.754 174.900 0.075 0.000 1.117 75 G CA -0.621 44.471 45.100 -0.013 0.000 0.903 75 G HN 0.676 nan 8.290 nan 0.000 0.436 76 S N 1.095 116.784 115.700 -0.020 0.000 2.489 76 S HA 0.249 4.718 4.470 -0.001 0.000 0.291 76 S C 1.100 175.793 174.600 0.155 0.000 1.151 76 S CA -0.686 57.587 58.200 0.121 0.000 1.082 76 S CB 1.435 64.651 63.200 0.026 0.000 1.019 76 S HN 0.553 nan 8.310 nan 0.000 0.492 77 Q N 1.671 121.552 119.800 0.135 0.000 2.230 77 Q HA 0.034 4.373 4.340 -0.001 0.000 0.202 77 Q C 0.762 176.837 176.000 0.124 0.000 0.963 77 Q CA 0.895 56.770 55.803 0.119 0.000 0.866 77 Q CB -0.175 28.609 28.738 0.076 0.000 0.931 77 Q HN 0.870 nan 8.270 nan 0.000 0.452 78 T N -1.182 113.384 114.554 0.021 0.000 2.907 78 T HA 0.520 4.870 4.350 -0.001 0.000 0.292 78 T C -2.827 171.602 174.700 -0.451 0.000 1.043 78 T CA -2.180 59.836 62.100 -0.140 0.000 1.003 78 T CB 2.711 71.528 68.868 -0.085 0.000 1.084 78 T HN -0.165 nan 8.240 nan 0.000 0.483 79 P HA 0.317 nan 4.420 nan 0.000 0.276 79 P C -1.175 175.878 177.300 -0.411 0.000 1.230 79 P CA -0.265 62.205 63.100 -1.050 0.000 0.776 79 P CB 0.677 31.526 31.700 -1.420 0.000 0.888 80 N N 0.336 118.888 118.700 -0.247 0.000 3.204 80 N HA 0.145 4.884 4.740 -0.001 0.000 0.285 80 N C 0.551 176.044 175.510 -0.028 0.000 1.536 80 N CA -0.840 52.157 53.050 -0.087 0.000 0.832 80 N CB 0.246 38.709 38.487 -0.040 0.000 1.645 80 N HN 0.188 nan 8.380 nan 0.000 0.586 81 E N -0.436 119.749 120.200 -0.024 0.000 2.265 81 E HA -0.146 4.204 4.350 -0.001 0.000 0.196 81 E C 0.169 176.724 176.600 -0.075 0.000 0.996 81 E CA 1.023 57.395 56.400 -0.046 0.000 0.832 81 E CB -0.141 29.520 29.700 -0.065 0.000 0.756 81 E HN 0.605 nan 8.360 nan 0.000 0.491 82 E N -0.420 119.763 120.200 -0.029 0.000 2.502 82 E HA -0.032 4.317 4.350 -0.001 0.000 0.194 82 E C 1.213 177.739 176.600 -0.123 0.000 1.062 82 E CA 0.073 56.461 56.400 -0.020 0.000 0.867 82 E CB 0.199 30.002 29.700 0.171 0.000 0.888 82 E HN 0.242 nan 8.360 nan 0.000 0.510 83 C N 0.688 119.940 119.300 -0.079 0.000 2.791 83 C HA 0.249 4.708 4.460 -0.001 0.000 0.270 83 C C 0.888 175.929 174.990 0.086 0.000 1.257 83 C CA -0.464 58.582 59.018 0.048 0.000 1.699 83 C CB -0.598 27.175 27.740 0.055 0.000 1.904 83 C HN 0.257 nan 8.230 nan 0.000 0.603 84 L N 1.034 122.146 121.223 -0.185 0.000 2.292 84 L HA 0.498 4.837 4.340 -0.001 0.000 0.284 84 L C -0.744 175.808 176.870 -0.529 0.000 1.065 84 L CA 0.079 54.792 54.840 -0.211 0.000 0.806 84 L CB 0.756 42.702 42.059 -0.189 0.000 1.175 84 L HN 0.122 nan 8.230 nan 0.000 0.431 85 F N 2.661 122.646 119.950 0.059 0.000 2.563 85 F HA 0.465 4.992 4.527 -0.000 0.000 0.316 85 F C -0.168 175.688 175.800 0.095 0.000 1.076 85 F CA -0.683 57.380 58.000 0.105 0.000 0.921 85 F CB 1.726 40.842 39.000 0.194 0.000 1.209 85 F HN 0.149 nan 8.300 nan 0.000 0.462 86 L N 2.458 123.819 121.223 0.229 0.000 2.283 86 L HA 0.311 4.651 4.340 -0.001 0.000 0.287 86 L C 0.081 177.023 176.870 0.121 0.000 1.073 86 L CA -0.227 54.696 54.840 0.138 0.000 0.822 86 L CB 0.730 42.839 42.059 0.083 0.000 1.186 86 L HN 0.637 nan 8.230 nan 0.000 0.436 87 E N 5.194 125.444 120.200 0.083 0.000 2.152 87 E HA 0.307 4.656 4.350 -0.001 0.000 0.285 87 E C -0.781 175.747 176.600 -0.120 0.000 1.043 87 E CA -0.661 55.679 56.400 -0.101 0.000 0.839 87 E CB 0.701 30.450 29.700 0.081 0.000 1.069 87 E HN 0.435 nan 8.360 nan 0.000 0.399 88 R N 3.116 123.520 120.500 -0.160 0.000 2.837 88 R HA 0.389 4.729 4.340 -0.001 0.000 0.271 88 R C -0.812 175.467 176.300 -0.035 0.000 0.993 88 R CA -1.126 54.936 56.100 -0.063 0.000 0.931 88 R CB 1.092 31.424 30.300 0.053 0.000 1.206 88 R HN 0.540 nan 8.270 nan 0.000 0.474 89 L N 1.143 122.364 121.223 -0.003 0.000 2.395 89 L HA 0.350 4.689 4.340 -0.001 0.000 0.269 89 L C -0.324 176.613 176.870 0.112 0.000 1.133 89 L CA 0.319 55.182 54.840 0.038 0.000 0.812 89 L CB 0.678 42.748 42.059 0.018 0.000 1.125 89 L HN 0.585 nan 8.230 nan 0.000 0.452 90 E N 2.215 122.513 120.200 0.164 0.000 2.331 90 E HA 0.320 4.670 4.350 -0.001 0.000 0.275 90 E C -0.887 175.873 176.600 0.267 0.000 0.895 90 E CA -0.304 56.225 56.400 0.214 0.000 0.753 90 E CB 1.187 31.024 29.700 0.229 0.000 1.216 90 E HN 0.597 nan 8.360 nan 0.000 0.434 91 E N 2.631 122.960 120.200 0.214 0.000 2.440 91 E HA -0.330 4.020 4.350 -0.001 0.000 0.246 91 E C -0.683 176.024 176.600 0.180 0.000 1.165 91 E CA 0.785 57.311 56.400 0.210 0.000 0.726 91 E CB -1.639 28.244 29.700 0.305 0.000 1.271 91 E HN 0.794 nan 8.360 nan 0.000 0.397 92 N N -1.971 116.808 118.700 0.133 0.000 2.693 92 N HA -0.283 4.456 4.740 -0.001 0.000 0.249 92 N C 0.325 175.908 175.510 0.122 0.000 1.119 92 N CA 1.626 54.733 53.050 0.094 0.000 0.717 92 N CB -0.801 37.722 38.487 0.060 0.000 1.071 92 N HN 0.659 nan 8.380 nan 0.000 0.555 93 H N -2.825 116.220 119.070 -0.042 0.000 2.040 93 H HA 0.231 4.787 4.556 -0.001 0.000 0.152 93 H C -0.445 174.751 175.328 -0.219 0.000 0.955 93 H CA 0.170 56.094 56.048 -0.207 0.000 0.849 93 H CB 0.252 29.757 29.762 -0.428 0.000 0.800 93 H HN 0.175 nan 8.280 nan 0.000 0.375 94 Y N 0.991 121.294 120.300 0.005 0.000 2.334 94 Y HA 0.396 4.946 4.550 -0.001 0.000 0.325 94 Y C 0.124 176.024 175.900 -0.000 0.000 1.308 94 Y CA -0.680 57.400 58.100 -0.033 0.000 1.389 94 Y CB 0.553 39.048 38.460 0.058 0.000 1.328 94 Y HN 0.167 nan 8.280 nan 0.000 0.532 95 N N 0.022 118.863 118.700 0.236 0.000 2.399 95 N HA 0.420 5.160 4.740 -0.001 0.000 0.295 95 N C -0.913 174.642 175.510 0.075 0.000 1.048 95 N CA -0.638 52.453 53.050 0.068 0.000 0.886 95 N CB 1.526 40.057 38.487 0.072 0.000 1.185 95 N HN 0.630 nan 8.380 nan 0.000 0.487 96 T N -1.484 112.996 114.554 -0.123 0.000 2.924 96 T HA 0.638 4.987 4.350 -0.001 0.000 0.291 96 T C -1.189 173.280 174.700 -0.385 0.000 1.045 96 T CA -0.621 61.494 62.100 0.025 0.000 1.015 96 T CB 0.960 69.983 68.868 0.260 0.000 1.103 96 T HN 0.278 nan 8.240 nan 0.000 0.496 97 Y N 0.332 120.800 120.300 0.280 0.000 2.327 97 Y HA 0.558 5.107 4.550 -0.001 0.000 0.325 97 Y C -0.243 175.794 175.900 0.228 0.000 0.999 97 Y CA -1.135 57.072 58.100 0.178 0.000 1.195 97 Y CB 1.273 39.686 38.460 -0.079 0.000 1.132 97 Y HN 0.592 nan 8.280 nan 0.000 0.455 98 I N 2.165 122.857 120.570 0.204 0.000 2.392 98 I HA 0.229 4.398 4.170 -0.001 0.000 0.295 98 I C 0.409 176.642 176.117 0.193 0.000 0.985 98 I CA -0.801 60.480 61.300 -0.033 0.000 1.221 98 I CB 1.669 39.469 38.000 -0.333 0.000 1.366 98 I HN 0.534 nan 8.210 nan 0.000 0.467 99 S N 5.818 121.632 115.700 0.190 0.000 2.555 99 S HA -0.028 4.441 4.470 -0.001 0.000 0.293 99 S C 1.224 175.753 174.600 -0.118 0.000 1.248 99 S CA -0.079 58.122 58.200 0.002 0.000 1.096 99 S CB 0.318 63.652 63.200 0.224 0.000 0.881 99 S HN 0.755 nan 8.310 nan 0.000 0.498 100 K N 4.130 124.389 120.400 -0.235 0.000 2.057 100 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 100 K C 1.989 178.462 176.600 -0.212 0.000 1.049 100 K CA 1.583 57.764 56.287 -0.178 0.000 0.931 100 K CB -0.221 32.175 32.500 -0.174 0.000 0.714 100 K HN 0.580 nan 8.250 nan 0.000 0.440 101 K N 0.281 120.516 120.400 -0.276 0.000 2.103 101 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 101 K C 0.854 177.083 176.600 -0.618 0.000 1.048 101 K CA 1.574 57.608 56.287 -0.423 0.000 0.930 101 K CB 0.002 32.213 32.500 -0.483 0.000 0.716 101 K HN 0.359 nan 8.250 nan 0.000 0.444 102 H N -1.123 117.803 119.070 -0.241 0.000 2.469 102 H HA 0.352 4.907 4.556 -0.001 0.000 0.286 102 H C 0.942 176.052 175.328 -0.363 0.000 1.106 102 H CA 0.438 56.222 56.048 -0.440 0.000 1.055 102 H CB 0.614 29.934 29.762 -0.737 0.000 1.618 102 H HN 0.256 nan 8.280 nan 0.000 0.559 103 A N 1.528 124.243 122.820 -0.176 0.000 1.978 103 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 103 A C 2.311 179.824 177.584 -0.118 0.000 1.170 103 A CA 1.570 53.526 52.037 -0.135 0.000 0.636 103 A CB -0.061 18.880 19.000 -0.098 0.000 0.810 103 A HN 0.444 nan 8.150 nan 0.000 0.448 104 E N 0.753 120.873 120.200 -0.133 0.000 2.338 104 E HA -0.171 4.179 4.350 -0.001 0.000 0.197 104 E C 1.065 177.612 176.600 -0.089 0.000 1.007 104 E CA 1.327 57.673 56.400 -0.090 0.000 0.849 104 E CB -0.309 29.335 29.700 -0.093 0.000 0.774 104 E HN 0.662 nan 8.360 nan 0.000 0.506 105 K N 0.572 120.857 120.400 -0.191 0.000 2.374 105 K HA 0.147 4.466 4.320 -0.001 0.000 0.196 105 K C -0.265 176.349 176.600 0.023 0.000 1.023 105 K CA 0.012 56.194 56.287 -0.174 0.000 1.103 105 K CB -0.016 32.142 32.500 -0.570 0.000 0.848 105 K HN 0.132 nan 8.250 nan 0.000 0.528 106 N N 0.908 119.604 118.700 -0.006 0.000 2.727 106 N HA -0.155 4.584 4.740 -0.001 0.000 0.251 106 N C -1.434 174.194 175.510 0.198 0.000 1.040 106 N CA 0.070 53.130 53.050 0.016 0.000 0.712 106 N CB -0.526 38.096 38.487 0.225 0.000 0.912 106 N HN 0.207 nan 8.380 nan 0.000 0.545 107 W N 1.163 122.387 121.300 -0.127 0.000 2.316 107 W HA 0.476 5.136 4.660 -0.001 0.000 0.308 107 W C 0.188 176.653 176.519 -0.091 0.000 1.106 107 W CA -0.375 56.967 57.345 -0.004 0.000 1.262 107 W CB -0.175 29.308 29.460 0.039 0.000 1.233 107 W HN 0.015 nan 8.180 nan 0.000 0.447 108 F N 1.344 121.437 119.950 0.239 0.000 2.497 108 F HA 0.500 5.026 4.527 -0.001 0.000 0.331 108 F C 0.429 176.338 175.800 0.182 0.000 1.060 108 F CA -1.317 56.797 58.000 0.189 0.000 0.989 108 F CB 0.579 39.625 39.000 0.076 0.000 1.245 108 F HN -0.281 nan 8.300 nan 0.000 0.486 109 V N 1.376 121.526 119.914 0.394 0.000 2.530 109 V HA 0.642 4.762 4.120 -0.001 0.000 0.282 109 V C 0.335 176.642 176.094 0.354 0.000 1.048 109 V CA -0.013 62.410 62.300 0.205 0.000 0.997 109 V CB 0.560 32.333 31.823 -0.082 0.000 0.987 109 V HN 0.878 nan 8.190 nan 0.000 0.477 110 G N 4.361 113.317 108.800 0.259 0.000 2.720 110 G HA2 0.654 4.614 3.960 -0.001 0.000 0.295 110 G HA3 0.654 4.614 3.960 -0.001 0.000 0.295 110 G C -1.786 173.178 174.900 0.107 0.000 1.437 110 G CA -0.686 44.544 45.100 0.217 0.000 0.886 110 G HN 0.572 nan 8.290 nan 0.000 0.509 111 L N 1.037 122.258 121.223 -0.003 0.000 2.365 111 L HA 0.506 4.846 4.340 -0.001 0.000 0.273 111 L C 0.353 177.135 176.870 -0.148 0.000 1.000 111 L CA -0.925 53.870 54.840 -0.074 0.000 0.819 111 L CB 2.359 44.371 42.059 -0.079 0.000 1.284 111 L HN 0.425 nan 8.230 nan 0.000 0.418 112 K N 1.506 121.820 120.400 -0.144 0.000 2.120 112 K HA 0.223 4.542 4.320 -0.001 0.000 0.245 112 K C 0.631 177.153 176.600 -0.130 0.000 1.024 112 K CA -0.520 55.686 56.287 -0.135 0.000 0.906 112 K CB 0.945 33.376 32.500 -0.116 0.000 1.051 112 K HN 0.404 nan 8.250 nan 0.000 0.491 113 K N 0.923 121.273 120.400 -0.082 0.000 2.209 113 K HA -0.152 4.168 4.320 -0.001 0.000 0.204 113 K C 1.148 177.778 176.600 0.049 0.000 1.048 113 K CA 1.521 57.800 56.287 -0.014 0.000 0.940 113 K CB -0.158 32.326 32.500 -0.027 0.000 0.729 113 K HN 0.501 nan 8.250 nan 0.000 0.451 114 N N -0.359 118.311 118.700 -0.050 0.000 2.383 114 N HA 0.017 4.757 4.740 -0.001 0.000 0.192 114 N C 0.903 176.261 175.510 -0.253 0.000 1.141 114 N CA 0.809 53.825 53.050 -0.056 0.000 0.851 114 N CB 0.584 39.041 38.487 -0.050 0.000 0.976 114 N HN 0.210 nan 8.380 nan 0.000 0.465 115 G N -0.589 107.826 108.800 -0.641 0.000 2.199 115 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.254 115 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.254 115 G C 0.077 174.735 174.900 -0.402 0.000 0.982 115 G CA 0.396 44.899 45.100 -0.994 0.000 0.632 115 G HN 0.863 nan 8.290 nan 0.000 0.529 116 S N -0.511 115.044 115.700 -0.242 0.000 2.586 116 S HA 0.632 5.101 4.470 -0.001 0.000 0.274 116 S C 0.681 175.212 174.600 -0.116 0.000 1.281 116 S CA -0.185 57.931 58.200 -0.140 0.000 1.035 116 S CB 1.815 64.956 63.200 -0.098 0.000 0.962 116 S HN 0.766 nan 8.310 nan 0.000 0.512 117 C N 2.653 121.910 119.300 -0.073 0.000 2.604 117 C HA 0.391 4.850 4.460 -0.001 0.000 0.396 117 C C 1.072 176.031 174.990 -0.052 0.000 1.282 117 C CA -0.582 58.410 59.018 -0.044 0.000 2.292 117 C CB -0.231 27.499 27.740 -0.017 0.000 2.633 117 C HN 0.831 nan 8.230 nan 0.000 0.620 118 K N 1.276 121.649 120.400 -0.044 0.000 2.144 118 K HA 0.336 4.656 4.320 -0.001 0.000 0.270 118 K C 0.136 176.686 176.600 -0.082 0.000 1.005 118 K CA -0.310 55.937 56.287 -0.067 0.000 0.932 118 K CB 0.757 33.215 32.500 -0.070 0.000 1.021 118 K HN 0.582 nan 8.250 nan 0.000 0.462 119 R N 0.649 121.072 120.500 -0.129 0.000 2.441 119 R HA 0.050 4.390 4.340 -0.001 0.000 0.284 119 R C 1.326 177.427 176.300 -0.332 0.000 1.070 119 R CA 0.197 56.171 56.100 -0.211 0.000 1.047 119 R CB 0.768 30.943 30.300 -0.209 0.000 1.016 119 R HN 0.898 nan 8.270 nan 0.000 0.477 120 G N 4.741 113.212 108.800 -0.549 0.000 2.649 120 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.220 120 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.220 120 G C -1.049 173.303 174.900 -0.913 0.000 1.189 120 G CA 0.610 45.199 45.100 -0.851 0.000 0.777 120 G HN 0.584 nan 8.290 nan 0.000 0.602 121 P HA -0.052 nan 4.420 nan 0.000 0.221 121 P C 1.640 178.897 177.300 -0.071 0.000 1.145 121 P CA 0.838 63.746 63.100 -0.320 0.000 0.795 121 P CB 0.104 31.679 31.700 -0.208 0.000 0.775 122 R N -0.994 119.430 120.500 -0.127 0.000 2.317 122 R HA 0.140 4.480 4.340 -0.001 0.000 0.208 122 R C 1.019 177.284 176.300 -0.058 0.000 0.914 122 R CA 0.493 56.565 56.100 -0.047 0.000 1.060 122 R CB -1.344 28.908 30.300 -0.080 0.000 1.015 122 R HN 0.302 nan 8.270 nan 0.000 0.498 123 T N -0.264 114.270 114.554 -0.034 0.000 2.927 123 T HA 0.527 4.877 4.350 -0.001 0.000 0.281 123 T C 0.078 174.810 174.700 0.054 0.000 0.998 123 T CA -0.581 61.476 62.100 -0.072 0.000 1.019 123 T CB 1.736 70.676 68.868 0.120 0.000 1.061 123 T HN 0.444 nan 8.240 nan 0.000 0.518 124 H N -1.387 117.699 119.070 0.026 0.000 2.969 124 H HA 0.195 4.750 4.556 -0.001 0.000 0.304 124 H C -1.688 173.527 175.328 -0.188 0.000 1.400 124 H CA -1.019 55.079 56.048 0.083 0.000 1.182 124 H CB -0.153 29.695 29.762 0.142 0.000 1.865 124 H HN 0.558 nan 8.280 nan 0.000 0.512 125 Y N 0.525 120.932 120.300 0.179 0.000 2.702 125 Y HA 0.245 4.795 4.550 -0.001 0.000 0.336 125 Y C 1.838 177.784 175.900 0.077 0.000 1.235 125 Y CA 2.826 60.931 58.100 0.009 0.000 1.492 125 Y CB 0.316 38.873 38.460 0.162 0.000 1.308 125 Y HN 1.053 nan 8.280 nan 0.000 0.589 126 G N 1.304 110.196 108.800 0.153 0.000 2.232 126 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.226 126 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.226 126 G C 0.091 174.988 174.900 -0.006 0.000 0.996 126 G CA -0.216 44.946 45.100 0.102 0.000 0.626 126 G HN 0.549 nan 8.290 nan 0.000 0.509 127 Q N 0.137 119.853 119.800 -0.140 0.000 2.306 127 Q HA 0.491 4.830 4.340 -0.001 0.000 0.241 127 Q C 0.934 176.786 176.000 -0.247 0.000 0.948 127 Q CA -0.535 55.135 55.803 -0.223 0.000 0.886 127 Q CB 0.802 29.311 28.738 -0.382 0.000 1.227 127 Q HN 0.049 nan 8.270 nan 0.000 0.457 128 K N 0.758 121.021 120.400 -0.228 0.000 2.305 128 K HA -0.001 4.319 4.320 -0.001 0.000 0.199 128 K C 1.631 178.029 176.600 -0.336 0.000 1.047 128 K CA 0.785 56.906 56.287 -0.277 0.000 0.976 128 K CB -0.164 32.207 32.500 -0.215 0.000 0.765 128 K HN 0.655 nan 8.250 nan 0.000 0.474 129 A N 1.971 124.614 122.820 -0.295 0.000 2.019 129 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 129 A C 2.020 179.414 177.584 -0.316 0.000 1.164 129 A CA 1.153 53.015 52.037 -0.292 0.000 0.644 129 A CB -0.684 18.186 19.000 -0.216 0.000 0.805 129 A HN 0.442 nan 8.150 nan 0.000 0.449 130 I N -3.117 117.274 120.570 -0.298 0.000 3.684 130 I HA 0.276 4.445 4.170 -0.001 0.000 0.304 130 I C -0.237 175.818 176.117 -0.103 0.000 1.278 130 I CA -0.106 61.105 61.300 -0.149 0.000 1.272 130 I CB -0.104 37.660 38.000 -0.394 0.000 1.029 130 I HN -0.007 nan 8.210 nan 0.000 0.458 131 L N 2.148 123.136 121.223 -0.392 0.000 2.260 131 L HA 0.451 4.791 4.340 -0.001 0.000 0.289 131 L C -0.890 175.719 176.870 -0.435 0.000 1.057 131 L CA -0.166 54.433 54.840 -0.401 0.000 0.811 131 L CB 0.438 41.970 42.059 -0.878 0.000 1.184 131 L HN 0.027 nan 8.230 nan 0.000 0.429 132 F N 3.425 123.446 119.950 0.118 0.000 2.579 132 F HA 0.667 5.193 4.527 -0.001 0.000 0.324 132 F C -0.134 175.857 175.800 0.318 0.000 1.058 132 F CA -0.718 57.414 58.000 0.219 0.000 0.944 132 F CB 1.867 41.028 39.000 0.268 0.000 1.245 132 F HN 0.159 nan 8.300 nan 0.000 0.477 133 L N 3.675 125.209 121.223 0.519 0.000 2.406 133 L HA 0.427 4.767 4.340 -0.001 0.000 0.272 133 L C -2.619 174.447 176.870 0.326 0.000 0.980 133 L CA -1.961 53.081 54.840 0.337 0.000 0.831 133 L CB 2.459 44.686 42.059 0.280 0.000 1.253 133 L HN 0.277 nan 8.230 nan 0.000 0.406 134 P HA 0.231 nan 4.420 nan 0.000 0.281 134 P C -1.063 176.316 177.300 0.131 0.000 1.286 134 P CA -0.070 63.143 63.100 0.189 0.000 0.772 134 P CB 0.875 32.661 31.700 0.143 0.000 0.862 135 L N 5.982 127.293 121.223 0.148 0.000 2.334 135 L HA 0.535 4.875 4.340 -0.001 0.000 0.272 135 L C -2.223 174.673 176.870 0.043 0.000 1.020 135 L CA -2.976 51.916 54.840 0.086 0.000 0.812 135 L CB 1.491 43.616 42.059 0.110 0.000 1.264 135 L HN 0.104 nan 8.230 nan 0.000 0.439 136 P HA 0.040 nan 4.420 nan 0.000 0.269 136 P C -0.413 176.871 177.300 -0.027 0.000 1.209 136 P CA -0.320 62.777 63.100 -0.006 0.000 0.776 136 P CB 0.715 32.408 31.700 -0.012 0.000 0.876 137 V N 0.000 119.892 119.914 -0.036 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 137 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556