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 2bs0_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMKL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.629 177.584 0.075 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 S N -0.161 115.592 115.700 0.088 0.000 2.578 2 S HA 0.498 4.968 4.470 -0.000 0.000 0.285 2 S C -0.840 173.844 174.600 0.140 0.000 1.126 2 S CA 0.187 58.462 58.200 0.125 0.000 0.878 2 S CB 0.853 64.138 63.200 0.141 0.000 1.091 2 S HN 1.792 nan 8.310 nan 0.000 0.450 3 N N 2.095 120.903 118.700 0.180 0.000 2.177 3 N HA 0.169 4.909 4.740 -0.000 0.000 0.218 3 N C -0.416 175.306 175.510 0.355 0.000 1.182 3 N CA -0.199 52.969 53.050 0.198 0.000 0.882 3 N CB -0.016 38.559 38.487 0.146 0.000 1.052 3 N HN 0.368 nan 8.380 nan 0.000 0.519 4 F N 3.181 123.203 119.950 0.122 0.000 2.560 4 F HA 0.418 4.945 4.527 0.000 0.000 0.338 4 F C 0.049 175.924 175.800 0.125 0.000 1.201 4 F CA -0.938 57.099 58.000 0.062 0.000 1.291 4 F CB -0.648 38.266 39.000 -0.144 0.000 1.627 4 F HN 0.026 nan 8.300 nan 0.000 0.588 5 T N 0.139 114.859 114.554 0.278 0.000 2.926 5 T HA 0.502 4.852 4.350 -0.000 0.000 0.289 5 T C -0.455 174.470 174.700 0.376 0.000 1.054 5 T CA -1.024 61.183 62.100 0.178 0.000 1.015 5 T CB 1.766 70.733 68.868 0.164 0.000 1.167 5 T HN 0.473 nan 8.240 nan 0.000 0.526 6 Q N 0.629 120.559 119.800 0.215 0.000 2.306 6 Q HA 0.622 4.962 4.340 -0.000 0.000 0.241 6 Q C -0.959 175.197 176.000 0.259 0.000 0.948 6 Q CA -0.900 55.039 55.803 0.227 0.000 0.886 6 Q CB 0.610 29.380 28.738 0.052 0.000 1.227 6 Q HN 0.766 nan 8.270 nan 0.000 0.457 7 F N -2.095 117.837 119.950 -0.031 0.000 2.685 7 F HA 0.606 5.133 4.527 -0.000 0.000 0.315 7 F C -1.571 174.162 175.800 -0.112 0.000 1.126 7 F CA -1.637 56.311 58.000 -0.086 0.000 0.950 7 F CB 0.769 39.686 39.000 -0.139 0.000 1.360 7 F HN 0.277 nan 8.300 nan 0.000 0.469 8 V N 3.266 123.197 119.914 0.028 0.000 2.405 8 V HA 0.090 4.210 4.120 -0.000 0.000 0.264 8 V C 0.676 176.728 176.094 -0.069 0.000 1.048 8 V CA -0.063 62.181 62.300 -0.094 0.000 0.966 8 V CB 0.649 32.453 31.823 -0.031 0.000 1.015 8 V HN 0.873 nan 8.190 nan 0.000 0.477 9 L N 6.767 127.822 121.223 -0.280 0.000 2.127 9 L HA 0.241 4.581 4.340 -0.000 0.000 0.203 9 L C 0.699 177.501 176.870 -0.112 0.000 1.080 9 L CA 1.727 56.454 54.840 -0.188 0.000 0.768 9 L CB 0.483 42.342 42.059 -0.334 0.000 0.924 9 L HN 0.428 nan 8.230 nan 0.000 0.444 10 V N 1.144 120.948 119.914 -0.184 0.000 2.444 10 V HA 0.351 4.471 4.120 -0.000 0.000 0.294 10 V C -1.085 174.947 176.094 -0.104 0.000 1.022 10 V CA -0.939 61.285 62.300 -0.128 0.000 0.850 10 V CB 1.363 33.083 31.823 -0.173 0.000 0.992 10 V HN 0.078 nan 8.190 nan 0.000 0.426 11 D N 4.035 124.401 120.400 -0.057 0.000 2.329 11 D HA 0.306 4.946 4.640 -0.000 0.000 0.232 11 D C -0.333 175.946 176.300 -0.035 0.000 1.088 11 D CA -0.236 53.737 54.000 -0.045 0.000 0.835 11 D CB 1.087 41.871 40.800 -0.027 0.000 1.078 11 D HN 0.479 nan 8.370 nan 0.000 0.495 12 N N 2.966 121.643 118.700 -0.039 0.000 2.644 12 N HA 0.318 5.058 4.740 -0.000 0.000 0.313 12 N C 0.755 176.250 175.510 -0.024 0.000 1.863 12 N CA -0.039 52.994 53.050 -0.028 0.000 0.918 12 N CB 1.155 39.624 38.487 -0.030 0.000 1.320 12 N HN 0.750 nan 8.380 nan 0.000 0.490 13 G N 0.813 109.601 108.800 -0.021 0.000 2.596 13 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.258 13 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.258 13 G C 0.704 175.591 174.900 -0.022 0.000 1.207 13 G CA 0.082 45.171 45.100 -0.018 0.000 0.954 13 G HN 0.449 nan 8.290 nan 0.000 0.551 14 G N -0.573 108.214 108.800 -0.021 0.000 2.727 14 G HA2 0.503 4.463 3.960 -0.000 0.000 0.203 14 G HA3 0.503 4.463 3.960 -0.000 0.000 0.203 14 G C 0.835 175.718 174.900 -0.029 0.000 1.117 14 G CA 1.891 46.977 45.100 -0.023 0.000 0.817 14 G HN 1.881 nan 8.290 nan 0.000 0.553 15 T N -2.958 111.579 114.554 -0.028 0.000 2.829 15 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 15 T C 0.676 175.356 174.700 -0.034 0.000 0.999 15 T CA 0.229 62.310 62.100 -0.031 0.000 0.983 15 T CB 1.905 70.758 68.868 -0.025 0.000 0.968 15 T HN 1.303 nan 8.240 nan 0.000 0.446 16 G N 1.815 110.588 108.800 -0.044 0.000 2.192 16 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.193 16 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.193 16 G C -0.476 174.382 174.900 -0.070 0.000 0.999 16 G CA -0.507 44.565 45.100 -0.046 0.000 0.659 16 G HN 0.812 nan 8.290 nan 0.000 0.503 17 D N 0.488 120.841 120.400 -0.079 0.000 2.389 17 D HA 0.456 5.096 4.640 -0.000 0.000 0.247 17 D C 0.505 176.706 176.300 -0.165 0.000 1.128 17 D CA 0.116 54.051 54.000 -0.108 0.000 0.884 17 D CB 1.806 42.553 40.800 -0.089 0.000 1.194 17 D HN 0.135 nan 8.370 nan 0.000 0.441 18 V N 3.092 122.859 119.914 -0.245 0.000 2.364 18 V HA 0.264 4.384 4.120 -0.000 0.000 0.272 18 V C 0.575 176.454 176.094 -0.358 0.000 1.036 18 V CA -0.335 61.732 62.300 -0.388 0.000 0.880 18 V CB 1.351 32.733 31.823 -0.735 0.000 0.991 18 V HN 0.493 nan 8.190 nan 0.000 0.460 19 T N 4.537 118.914 114.554 -0.296 0.000 2.902 19 T HA 0.600 4.950 4.350 -0.000 0.000 0.283 19 T C -0.565 173.950 174.700 -0.309 0.000 1.009 19 T CA -0.271 61.659 62.100 -0.284 0.000 1.051 19 T CB 1.917 70.678 68.868 -0.179 0.000 0.999 19 T HN 0.370 nan 8.240 nan 0.000 0.474 20 V N 2.066 121.733 119.914 -0.412 0.000 2.656 20 V HA 0.840 4.960 4.120 -0.000 0.000 0.307 20 V C -0.645 175.367 176.094 -0.137 0.000 1.051 20 V CA -0.529 61.581 62.300 -0.317 0.000 0.893 20 V CB 1.656 33.169 31.823 -0.517 0.000 0.999 20 V HN 1.085 nan 8.190 nan 0.000 0.426 21 A N 6.945 129.780 122.820 0.026 0.000 2.413 21 A HA 0.962 5.282 4.320 -0.000 0.000 0.307 21 A C -2.962 174.590 177.584 -0.055 0.000 1.087 21 A CA -2.052 50.016 52.037 0.053 0.000 0.750 21 A CB 1.907 20.882 19.000 -0.042 0.000 1.296 21 A HN 0.630 nan 8.150 nan 0.000 0.423 22 P HA 0.019 nan 4.420 nan 0.000 0.261 22 P C 0.617 177.658 177.300 -0.432 0.000 1.183 22 P CA 0.913 63.424 63.100 -0.983 0.000 0.761 22 P CB 0.825 31.523 31.700 -1.669 0.000 0.785 23 S N 1.518 117.085 115.700 -0.222 0.000 2.663 23 S HA 0.165 4.635 4.470 -0.000 0.000 0.247 23 S C 0.374 175.007 174.600 0.054 0.000 1.074 23 S CA -0.154 58.018 58.200 -0.046 0.000 0.955 23 S CB 0.141 63.340 63.200 -0.003 0.000 0.901 23 S HN 0.521 nan 8.310 nan 0.000 0.505 24 N N -0.490 118.295 118.700 0.142 0.000 2.815 24 N HA 0.255 4.995 4.740 -0.000 0.000 0.253 24 N C -2.277 173.354 175.510 0.201 0.000 1.202 24 N CA -0.279 52.870 53.050 0.166 0.000 0.925 24 N CB 1.481 40.029 38.487 0.103 0.000 1.622 24 N HN 0.097 nan 8.380 nan 0.000 0.497 25 F N 1.909 121.831 119.950 -0.047 0.000 2.677 25 F HA 0.517 5.044 4.527 -0.000 0.000 0.388 25 F C -0.326 175.396 175.800 -0.131 0.000 1.400 25 F CA -0.722 57.151 58.000 -0.211 0.000 1.162 25 F CB -0.227 38.519 39.000 -0.422 0.000 1.135 25 F HN 0.554 nan 8.300 nan 0.000 0.516 26 A N 1.003 123.901 122.820 0.131 0.000 2.401 26 A HA 0.342 4.662 4.320 -0.000 0.000 0.259 26 A C 0.839 178.429 177.584 0.009 0.000 1.103 26 A CA 0.346 52.396 52.037 0.023 0.000 0.789 26 A CB -0.312 18.707 19.000 0.032 0.000 1.035 26 A HN 0.668 nan 8.150 nan 0.000 0.491 27 N N 0.834 119.495 118.700 -0.064 0.000 2.735 27 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 27 N C 0.819 176.300 175.510 -0.048 0.000 1.083 27 N CA 0.754 53.770 53.050 -0.057 0.000 0.703 27 N CB -1.208 37.272 38.487 -0.012 0.000 1.005 27 N HN 1.958 nan 8.380 nan 0.000 0.550 28 G N -1.489 107.229 108.800 -0.137 0.000 2.166 28 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 28 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 28 G C 0.020 175.083 174.900 0.271 0.000 0.986 28 G CA 0.431 45.508 45.100 -0.038 0.000 0.683 28 G HN 0.417 nan 8.290 nan 0.000 0.527 29 V N 0.982 121.065 119.914 0.282 0.000 2.313 29 V HA 0.730 4.850 4.120 -0.000 0.000 0.278 29 V C 0.741 176.934 176.094 0.165 0.000 1.017 29 V CA -0.454 61.976 62.300 0.216 0.000 0.823 29 V CB 1.153 33.056 31.823 0.134 0.000 1.010 29 V HN 0.972 nan 8.190 nan 0.000 0.443 30 A N 4.454 127.185 122.820 -0.148 0.000 2.401 30 A HA 0.640 4.960 4.320 -0.000 0.000 0.259 30 A C 0.033 177.519 177.584 -0.164 0.000 1.103 30 A CA -0.194 51.444 52.037 -0.665 0.000 0.789 30 A CB 0.461 18.793 19.000 -1.112 0.000 1.035 30 A HN 0.867 nan 8.150 nan 0.000 0.491 31 E N 2.447 122.563 120.200 -0.140 0.000 2.272 31 E HA 0.441 4.791 4.350 -0.000 0.000 0.269 31 E C -1.647 174.986 176.600 0.056 0.000 0.877 31 E CA -0.551 55.918 56.400 0.114 0.000 0.755 31 E CB 1.193 30.965 29.700 0.120 0.000 1.192 31 E HN 0.753 nan 8.360 nan 0.000 0.422 32 W N 5.191 126.574 121.300 0.137 0.000 2.736 32 W HA 0.523 5.183 4.660 -0.000 0.000 0.335 32 W C -0.612 175.913 176.519 0.010 0.000 1.059 32 W CA -0.813 56.559 57.345 0.045 0.000 1.226 32 W CB 1.763 31.250 29.460 0.045 0.000 1.416 32 W HN 0.372 nan 8.180 nan 0.000 0.505 33 I N 2.058 122.733 120.570 0.175 0.000 2.686 33 I HA 0.141 4.311 4.170 -0.000 0.000 0.295 33 I C 0.528 176.671 176.117 0.045 0.000 1.114 33 I CA -0.787 60.574 61.300 0.102 0.000 1.038 33 I CB 1.807 39.850 38.000 0.071 0.000 1.238 33 I HN 0.309 nan 8.210 nan 0.000 0.420 34 S N 3.369 119.093 115.700 0.041 0.000 2.624 34 S HA 0.423 4.893 4.470 -0.000 0.000 0.263 34 S C 0.347 174.946 174.600 -0.001 0.000 1.287 34 S CA -0.376 57.818 58.200 -0.010 0.000 0.990 34 S CB 1.575 64.776 63.200 0.002 0.000 0.950 34 S HN 0.624 nan 8.310 nan 0.000 0.561 35 S N 0.790 116.475 115.700 -0.024 0.000 2.634 35 S HA 0.400 4.870 4.470 -0.000 0.000 0.261 35 S C 0.427 175.024 174.600 -0.005 0.000 1.271 35 S CA -0.159 58.031 58.200 -0.017 0.000 0.985 35 S CB -0.660 62.522 63.200 -0.030 0.000 0.968 35 S HN 0.889 nan 8.310 nan 0.000 0.568 36 N N -0.453 118.242 118.700 -0.007 0.000 5.833 36 N HA -0.184 4.556 4.740 -0.000 0.000 0.357 36 N C -0.825 174.685 175.510 -0.001 0.000 0.922 36 N CA 0.847 53.894 53.050 -0.005 0.000 1.099 36 N CB -1.310 37.173 38.487 -0.006 0.000 0.862 36 N HN 0.659 nan 8.380 nan 0.000 0.427 37 S N 1.005 116.702 115.700 -0.004 0.000 3.074 37 S HA -0.126 4.344 4.470 -0.000 0.000 0.359 37 S C 1.506 176.105 174.600 -0.001 0.000 1.207 37 S CA 0.516 58.714 58.200 -0.005 0.000 1.061 37 S CB 0.571 63.764 63.200 -0.012 0.000 0.769 37 S HN 0.522 nan 8.310 nan 0.000 0.512 38 R N 3.995 124.497 120.500 0.003 0.000 2.127 38 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 38 R C 2.250 178.550 176.300 0.001 0.000 1.134 38 R CA 2.218 58.324 56.100 0.009 0.000 0.975 38 R CB -0.982 29.326 30.300 0.014 0.000 0.865 38 R HN 0.719 nan 8.270 nan 0.000 0.447 39 S N -0.656 115.040 115.700 -0.007 0.000 2.442 39 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 39 S C 1.295 175.869 174.600 -0.044 0.000 1.007 39 S CA 1.058 59.247 58.200 -0.018 0.000 0.965 39 S CB -0.143 63.047 63.200 -0.017 0.000 0.773 39 S HN 0.584 nan 8.310 nan 0.000 0.504 40 Q N 0.557 120.331 119.800 -0.044 0.000 2.159 40 Q HA 0.529 4.869 4.340 -0.000 0.000 0.217 40 Q C 0.195 176.163 176.000 -0.053 0.000 0.818 40 Q CA -0.110 55.649 55.803 -0.075 0.000 1.008 40 Q CB 0.926 29.627 28.738 -0.062 0.000 1.148 40 Q HN 0.637 nan 8.270 nan 0.000 0.491 41 A N 0.356 123.166 122.820 -0.017 0.000 2.304 41 A HA 0.420 4.740 4.320 -0.000 0.000 0.271 41 A C -0.943 176.662 177.584 0.035 0.000 1.091 41 A CA -0.245 51.824 52.037 0.052 0.000 0.812 41 A CB 0.269 19.300 19.000 0.052 0.000 1.056 41 A HN 0.181 nan 8.150 nan 0.000 0.489 42 Y N 0.445 120.708 120.300 -0.061 0.000 2.301 42 Y HA 0.493 5.043 4.550 0.000 0.000 0.325 42 Y C 0.674 176.559 175.900 -0.025 0.000 1.203 42 Y CA 0.315 58.378 58.100 -0.063 0.000 1.255 42 Y CB 1.163 39.573 38.460 -0.083 0.000 1.232 42 Y HN 0.677 nan 8.280 nan 0.000 0.501 43 K N 1.507 121.986 120.400 0.131 0.000 2.422 43 K HA 0.791 5.111 4.320 -0.000 0.000 0.251 43 K C -2.203 174.497 176.600 0.166 0.000 0.933 43 K CA -0.639 55.732 56.287 0.140 0.000 0.798 43 K CB 1.694 34.259 32.500 0.108 0.000 1.238 43 K HN 0.491 nan 8.250 nan 0.000 0.428 44 V N 2.357 122.418 119.914 0.245 0.000 2.686 44 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 44 V C -0.751 175.607 176.094 0.440 0.000 1.065 44 V CA -0.698 61.769 62.300 0.279 0.000 0.894 44 V CB 1.926 33.875 31.823 0.211 0.000 1.004 44 V HN 1.018 nan 8.190 nan 0.000 0.424 45 T N 0.384 115.150 114.554 0.352 0.000 2.903 45 T HA 0.773 5.123 4.350 -0.000 0.000 0.299 45 T C -0.946 173.953 174.700 0.331 0.000 1.093 45 T CA -0.747 61.574 62.100 0.369 0.000 1.002 45 T CB 1.783 70.793 68.868 0.237 0.000 1.127 45 T HN 0.951 nan 8.240 nan 0.000 0.488 46 C N 2.466 121.972 119.300 0.343 0.000 2.985 46 C HA 0.929 5.389 4.460 -0.000 0.000 0.332 46 C C -1.036 174.075 174.990 0.201 0.000 1.164 46 C CA 0.231 59.417 59.018 0.281 0.000 1.347 46 C CB 0.717 28.670 27.740 0.355 0.000 1.764 46 C HN 1.558 nan 8.230 nan 0.000 0.489 47 S N 3.386 119.193 115.700 0.177 0.000 2.565 47 S HA 0.859 5.329 4.470 -0.000 0.000 0.269 47 S C -1.413 173.202 174.600 0.025 0.000 1.153 47 S CA -0.594 57.675 58.200 0.115 0.000 0.835 47 S CB 1.087 64.346 63.200 0.099 0.000 1.122 47 S HN 1.449 nan 8.310 nan 0.000 0.462 48 V N 0.445 120.308 119.914 -0.085 0.000 2.962 48 V HA 0.968 5.088 4.120 -0.000 0.000 0.313 48 V C -0.383 175.599 176.094 -0.188 0.000 1.099 48 V CA -1.003 61.110 62.300 -0.312 0.000 0.971 48 V CB 1.613 33.106 31.823 -0.550 0.000 1.028 48 V HN 1.351 nan 8.190 nan 0.000 0.430 49 R N 1.236 121.616 120.500 -0.200 0.000 2.664 49 R HA 0.550 4.890 4.340 -0.000 0.000 0.266 49 R C -1.433 174.798 176.300 -0.115 0.000 1.046 49 R CA -0.898 55.129 56.100 -0.122 0.000 0.885 49 R CB 1.646 31.903 30.300 -0.073 0.000 1.254 49 R HN 0.552 nan 8.270 nan 0.000 0.465 50 Q N 1.530 121.277 119.800 -0.088 0.000 2.325 50 Q HA 0.128 4.468 4.340 -0.000 0.000 0.256 50 Q C 0.390 176.357 176.000 -0.055 0.000 1.142 50 Q CA 0.589 56.347 55.803 -0.075 0.000 0.902 50 Q CB 1.087 29.786 28.738 -0.066 0.000 1.350 50 Q HN 0.763 nan 8.270 nan 0.000 0.449 51 S N 1.353 117.024 115.700 -0.049 0.000 2.436 51 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 51 S C 0.736 175.323 174.600 -0.022 0.000 1.014 51 S CA 0.476 58.659 58.200 -0.029 0.000 0.950 51 S CB -0.010 63.180 63.200 -0.017 0.000 0.784 51 S HN 0.620 nan 8.310 nan 0.000 0.504 52 S N -0.913 114.771 115.700 -0.027 0.000 2.727 52 S HA 0.774 5.244 4.470 -0.000 0.000 0.278 52 S C 0.849 175.430 174.600 -0.032 0.000 1.186 52 S CA -0.326 57.862 58.200 -0.020 0.000 0.836 52 S CB 0.669 63.864 63.200 -0.008 0.000 1.186 52 S HN 0.498 nan 8.310 nan 0.000 0.499 53 A N 0.453 123.259 122.820 -0.023 0.000 1.940 53 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 53 A C 1.860 179.406 177.584 -0.063 0.000 1.176 53 A CA 1.658 53.676 52.037 -0.032 0.000 0.631 53 A CB -0.869 18.125 19.000 -0.009 0.000 0.814 53 A HN 0.778 nan 8.150 nan 0.000 0.446 54 Q N -0.878 118.887 119.800 -0.058 0.000 2.194 54 Q HA 0.201 4.541 4.340 -0.000 0.000 0.214 54 Q C -0.806 175.116 176.000 -0.129 0.000 0.838 54 Q CA -0.243 55.483 55.803 -0.129 0.000 0.972 54 Q CB 0.496 29.217 28.738 -0.028 0.000 1.131 54 Q HN 0.487 nan 8.270 nan 0.000 0.498 55 N N 1.012 119.668 118.700 -0.073 0.000 2.238 55 N HA 0.406 5.146 4.740 -0.000 0.000 0.302 55 N C -0.934 174.543 175.510 -0.055 0.000 1.072 55 N CA -0.435 52.585 53.050 -0.049 0.000 0.792 55 N CB 1.942 40.423 38.487 -0.009 0.000 1.425 55 N HN -0.015 nan 8.380 nan 0.000 0.478 56 R N 0.848 121.320 120.500 -0.046 0.000 2.732 56 R HA 0.490 4.830 4.340 -0.000 0.000 0.278 56 R C -0.465 175.806 176.300 -0.048 0.000 0.976 56 R CA -0.741 55.313 56.100 -0.077 0.000 0.963 56 R CB 2.310 32.550 30.300 -0.099 0.000 1.150 56 R HN 0.410 nan 8.270 nan 0.000 0.478 57 K N 2.081 122.419 120.400 -0.103 0.000 2.507 57 K HA 0.310 4.630 4.320 -0.000 0.000 0.251 57 K C -1.609 174.936 176.600 -0.092 0.000 0.943 57 K CA -0.542 55.730 56.287 -0.026 0.000 0.794 57 K CB 1.202 33.701 32.500 -0.002 0.000 1.188 57 K HN 0.398 nan 8.250 nan 0.000 0.428 58 Y N 0.863 121.176 120.300 0.022 0.000 2.352 58 Y HA 0.339 4.889 4.550 0.000 0.000 0.326 58 Y C 0.163 176.085 175.900 0.037 0.000 1.166 58 Y CA -0.291 57.827 58.100 0.031 0.000 1.182 58 Y CB 2.370 40.846 38.460 0.027 0.000 1.216 58 Y HN 0.391 nan 8.280 nan 0.000 0.474 59 T N 4.934 119.608 114.554 0.200 0.000 2.963 59 T HA 0.445 4.795 4.350 -0.000 0.000 0.328 59 T C -0.803 173.991 174.700 0.157 0.000 1.048 59 T CA -0.510 61.676 62.100 0.144 0.000 1.033 59 T CB -0.047 68.881 68.868 0.101 0.000 1.010 59 T HN 0.221 nan 8.240 nan 0.000 0.469 60 I N 3.029 123.683 120.570 0.140 0.000 2.392 60 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 60 I C 0.251 176.439 176.117 0.119 0.000 0.985 60 I CA -0.890 60.487 61.300 0.128 0.000 1.221 60 I CB 1.476 39.525 38.000 0.082 0.000 1.366 60 I HN 0.432 nan 8.210 nan 0.000 0.467 61 K N 4.198 124.680 120.400 0.136 0.000 2.464 61 K HA 0.772 5.092 4.320 -0.000 0.000 0.253 61 K C -1.494 175.190 176.600 0.140 0.000 0.933 61 K CA -0.655 55.715 56.287 0.138 0.000 0.801 61 K CB 3.234 35.825 32.500 0.152 0.000 1.271 61 K HN 0.296 nan 8.250 nan 0.000 0.430 62 V N 1.715 121.703 119.914 0.123 0.000 2.789 62 V HA 0.377 4.497 4.120 -0.000 0.000 0.311 62 V C -0.992 175.136 176.094 0.056 0.000 1.073 62 V CA -0.867 61.493 62.300 0.101 0.000 0.921 62 V CB 2.143 34.019 31.823 0.088 0.000 1.009 62 V HN 0.742 nan 8.190 nan 0.000 0.426 63 E N 2.105 122.305 120.200 -0.000 0.000 2.218 63 E HA 0.594 4.944 4.350 -0.000 0.000 0.263 63 E C -1.592 174.868 176.600 -0.233 0.000 0.879 63 E CA -0.481 55.813 56.400 -0.175 0.000 0.762 63 E CB 2.537 32.131 29.700 -0.177 0.000 1.166 63 E HN 0.440 nan 8.360 nan 0.000 0.415 64 V N 5.658 125.389 119.914 -0.306 0.000 2.384 64 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 64 V C -2.106 173.683 176.094 -0.508 0.000 1.020 64 V CA -1.662 60.366 62.300 -0.454 0.000 0.850 64 V CB 1.367 33.078 31.823 -0.188 0.000 0.987 64 V HN 0.562 nan 8.190 nan 0.000 0.436 65 P HA 0.405 nan 4.420 nan 0.000 0.285 65 P C -1.331 175.584 177.300 -0.643 0.000 1.269 65 P CA -0.979 61.773 63.100 -0.580 0.000 0.844 65 P CB 1.937 33.339 31.700 -0.498 0.000 1.094 66 K N 2.457 122.360 120.400 -0.828 0.000 2.354 66 K HA 0.276 4.596 4.320 -0.000 0.000 0.257 66 K C -0.832 175.419 176.600 -0.582 0.000 1.062 66 K CA -0.742 54.965 56.287 -0.967 0.000 0.971 66 K CB -0.672 30.589 32.500 -2.065 0.000 1.305 66 K HN 0.124 nan 8.250 nan 0.000 0.449 67 V N 3.358 123.057 119.914 -0.359 0.000 2.694 67 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 67 V C 0.467 176.447 176.094 -0.189 0.000 1.054 67 V CA 0.914 63.081 62.300 -0.222 0.000 1.161 67 V CB 0.177 31.921 31.823 -0.131 0.000 0.916 67 V HN 0.921 nan 8.190 nan 0.000 0.490 68 A N 4.252 126.985 122.820 -0.144 0.000 2.564 68 A HA 0.781 5.101 4.320 -0.000 0.000 0.291 68 A C -0.558 176.987 177.584 -0.065 0.000 1.102 68 A CA -0.611 51.366 52.037 -0.100 0.000 0.660 68 A CB 1.740 20.675 19.000 -0.109 0.000 1.283 68 A HN 0.583 nan 8.150 nan 0.000 0.430 69 T N 1.492 116.021 114.554 -0.042 0.000 2.792 69 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 69 T C -0.537 174.152 174.700 -0.018 0.000 0.990 69 T CA -0.208 61.875 62.100 -0.028 0.000 0.960 69 T CB 1.220 70.076 68.868 -0.020 0.000 0.939 69 T HN 0.613 nan 8.240 nan 0.000 0.439 70 Q N 2.393 122.185 119.800 -0.014 0.000 2.307 70 Q HA 0.480 4.820 4.340 -0.000 0.000 0.262 70 Q C -1.217 174.782 176.000 -0.002 0.000 0.961 70 Q CA -0.490 55.310 55.803 -0.005 0.000 0.882 70 Q CB 0.951 29.687 28.738 -0.003 0.000 1.264 70 Q HN 0.563 nan 8.270 nan 0.000 0.446 71 T N 3.244 117.799 114.554 0.002 0.000 2.809 71 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 71 T C -1.048 173.655 174.700 0.005 0.000 0.992 71 T CA -0.451 61.650 62.100 0.002 0.000 0.957 71 T CB 1.250 70.119 68.868 0.002 0.000 0.942 71 T HN 0.383 nan 8.240 nan 0.000 0.439 72 V N 2.053 121.969 119.914 0.004 0.000 2.569 72 V HA 0.675 4.795 4.120 -0.000 0.000 0.301 72 V C 0.949 177.046 176.094 0.004 0.000 1.044 72 V CA -0.464 61.839 62.300 0.005 0.000 0.874 72 V CB 1.393 33.220 31.823 0.007 0.000 1.002 72 V HN 1.154 nan 8.190 nan 0.000 0.424 73 G N 3.205 112.008 108.800 0.005 0.000 2.203 73 G HA2 0.038 3.998 3.960 -0.000 0.000 0.263 73 G HA3 0.038 3.998 3.960 -0.000 0.000 0.263 73 G C 1.230 176.131 174.900 0.003 0.000 1.012 73 G CA 0.958 46.060 45.100 0.004 0.000 0.749 73 G HN 2.437 nan 8.290 nan 0.000 0.512 74 G N -3.143 105.659 108.800 0.003 0.000 2.176 74 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.253 74 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.253 74 G C 0.363 175.264 174.900 0.001 0.000 0.979 74 G CA 0.524 45.625 45.100 0.002 0.000 0.641 74 G HN 1.672 nan 8.290 nan 0.000 0.530 75 V N 2.314 122.228 119.914 0.001 0.000 2.370 75 V HA 0.545 4.665 4.120 -0.000 0.000 0.279 75 V C 0.382 176.476 176.094 -0.000 0.000 1.029 75 V CA -0.248 62.053 62.300 0.001 0.000 0.870 75 V CB 1.357 33.180 31.823 0.001 0.000 0.984 75 V HN 0.548 nan 8.190 nan 0.000 0.451 76 E N 6.167 126.366 120.200 -0.002 0.000 2.202 76 E HA 0.818 5.168 4.350 -0.000 0.000 0.272 76 E C -1.410 175.187 176.600 -0.005 0.000 0.951 76 E CA -0.872 55.526 56.400 -0.003 0.000 0.813 76 E CB 2.359 32.056 29.700 -0.005 0.000 1.151 76 E HN 0.481 nan 8.360 nan 0.000 0.398 77 L N 1.831 123.049 121.223 -0.007 0.000 2.393 77 L HA 0.478 4.818 4.340 -0.000 0.000 0.260 77 L C -2.551 174.310 176.870 -0.015 0.000 1.002 77 L CA -2.708 52.127 54.840 -0.009 0.000 0.818 77 L CB 2.600 44.655 42.059 -0.006 0.000 1.369 77 L HN 0.436 nan 8.230 nan 0.000 0.412 78 P HA 0.222 nan 4.420 nan 0.000 0.282 78 P C -0.981 176.300 177.300 -0.032 0.000 1.274 78 P CA -0.214 62.870 63.100 -0.026 0.000 0.770 78 P CB 1.104 32.791 31.700 -0.023 0.000 0.867 79 V N 0.465 120.352 119.914 -0.045 0.000 3.165 79 V HA 0.952 5.072 4.120 -0.000 0.000 0.309 79 V C -1.134 174.904 176.094 -0.093 0.000 1.267 79 V CA -1.690 60.578 62.300 -0.052 0.000 1.067 79 V CB 1.704 33.507 31.823 -0.034 0.000 1.082 79 V HN 0.397 nan 8.190 nan 0.000 0.451 80 A N 0.059 122.816 122.820 -0.104 0.000 2.258 80 A HA 0.858 5.178 4.320 -0.000 0.000 0.316 80 A C 1.118 178.601 177.584 -0.168 0.000 1.279 80 A CA -0.044 51.882 52.037 -0.184 0.000 0.876 80 A CB 0.959 19.851 19.000 -0.180 0.000 1.170 80 A HN 2.129 nan 8.150 nan 0.000 0.520 81 A N 3.365 126.025 122.820 -0.267 0.000 1.948 81 A HA 0.144 4.464 4.320 -0.000 0.000 0.220 81 A C 0.867 178.452 177.584 0.002 0.000 1.177 81 A CA 1.741 53.682 52.037 -0.160 0.000 0.636 81 A CB -0.407 18.447 19.000 -0.243 0.000 0.815 81 A HN 1.441 nan 8.150 nan 0.000 0.449 82 W N -3.941 117.343 121.300 -0.028 0.000 2.926 82 W HA 0.699 5.359 4.660 -0.000 0.000 0.361 82 W C -1.119 175.358 176.519 -0.070 0.000 1.195 82 W CA -1.169 56.167 57.345 -0.015 0.000 1.177 82 W CB 0.344 29.806 29.460 0.002 0.000 1.453 82 W HN -0.090 nan 8.180 nan 0.000 0.571 83 R N 0.768 121.486 120.500 0.363 0.000 2.795 83 R HA 0.553 4.893 4.340 -0.000 0.000 0.275 83 R C -0.913 175.433 176.300 0.076 0.000 0.981 83 R CA -0.853 55.255 56.100 0.014 0.000 0.917 83 R CB 2.547 32.615 30.300 -0.386 0.000 1.202 83 R HN 0.393 nan 8.270 nan 0.000 0.469 84 S N 1.428 117.077 115.700 -0.085 0.000 2.451 84 S HA 0.500 4.970 4.470 -0.000 0.000 0.301 84 S C -1.452 173.014 174.600 -0.223 0.000 1.116 84 S CA -0.469 57.737 58.200 0.010 0.000 1.093 84 S CB 0.397 63.666 63.200 0.116 0.000 1.017 84 S HN 0.382 nan 8.310 nan 0.000 0.482 85 Y N 3.824 124.167 120.300 0.072 0.000 2.328 85 Y HA 0.591 5.141 4.550 0.000 0.000 0.337 85 Y C -0.194 175.737 175.900 0.052 0.000 0.966 85 Y CA -0.946 57.188 58.100 0.057 0.000 1.136 85 Y CB 1.373 39.864 38.460 0.051 0.000 1.170 85 Y HN 0.530 nan 8.280 nan 0.000 0.470 86 L N 3.459 124.786 121.223 0.174 0.000 2.322 86 L HA 0.956 5.296 4.340 -0.000 0.000 0.281 86 L C -0.905 176.043 176.870 0.130 0.000 1.014 86 L CA -0.692 54.224 54.840 0.126 0.000 0.815 86 L CB 1.307 43.418 42.059 0.088 0.000 1.247 86 L HN 0.657 nan 8.230 nan 0.000 0.421 87 A N 7.060 129.943 122.820 0.106 0.000 2.402 87 A HA 0.807 5.127 4.320 -0.000 0.000 0.291 87 A C -0.911 176.718 177.584 0.075 0.000 1.051 87 A CA -0.593 51.502 52.037 0.096 0.000 0.716 87 A CB 1.160 20.215 19.000 0.092 0.000 1.223 87 A HN 0.808 nan 8.150 nan 0.000 0.425 88 M N 1.422 121.067 119.600 0.074 0.000 2.518 88 M HA 0.716 5.196 4.480 -0.000 0.000 0.300 88 M C -1.322 175.022 176.300 0.074 0.000 1.175 88 M CA -0.815 54.522 55.300 0.063 0.000 0.890 88 M CB 2.343 34.972 32.600 0.048 0.000 1.710 88 M HN 0.275 nan 8.290 nan 0.000 0.453 89 K N 2.750 123.190 120.400 0.067 0.000 2.323 89 K HA 0.669 4.989 4.320 -0.000 0.000 0.259 89 K C -1.845 174.804 176.600 0.081 0.000 0.947 89 K CA -0.655 55.680 56.287 0.080 0.000 0.819 89 K CB 2.742 35.279 32.500 0.062 0.000 1.109 89 K HN 0.772 nan 8.250 nan 0.000 0.429 90 L N 2.018 123.314 121.223 0.121 0.000 2.372 90 L HA 0.366 4.706 4.340 -0.000 0.000 0.273 90 L C -0.930 176.035 176.870 0.160 0.000 0.989 90 L CA 0.016 54.925 54.840 0.115 0.000 0.841 90 L CB 1.836 43.943 42.059 0.080 0.000 1.225 90 L HN 0.472 nan 8.230 nan 0.000 0.414 91 T N 6.631 121.247 114.554 0.104 0.000 2.767 91 T HA 0.645 4.995 4.350 -0.000 0.000 0.284 91 T C -0.159 174.596 174.700 0.091 0.000 0.973 91 T CA -0.007 62.148 62.100 0.092 0.000 0.996 91 T CB 0.540 69.443 68.868 0.059 0.000 0.927 91 T HN 0.416 nan 8.240 nan 0.000 0.456 92 I N 5.159 125.789 120.570 0.101 0.000 2.478 92 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 92 I C -2.495 173.650 176.117 0.047 0.000 1.042 92 I CA -2.746 58.606 61.300 0.087 0.000 1.067 92 I CB 2.420 40.496 38.000 0.127 0.000 1.233 92 I HN 0.300 nan 8.210 nan 0.000 0.431 93 P HA 0.054 nan 4.420 nan 0.000 0.267 93 P C 1.140 178.379 177.300 -0.101 0.000 1.200 93 P CA -0.098 63.004 63.100 0.004 0.000 0.772 93 P CB 0.543 32.333 31.700 0.150 0.000 0.855 94 I N -2.201 118.170 120.570 -0.331 0.000 3.241 94 I HA -0.104 4.066 4.170 -0.000 0.000 0.280 94 I C 0.499 176.379 176.117 -0.395 0.000 1.320 94 I CA 1.286 62.360 61.300 -0.377 0.000 1.413 94 I CB -0.722 36.998 38.000 -0.466 0.000 1.060 94 I HN 0.099 nan 8.210 nan 0.000 0.500 95 F N 2.306 122.267 119.950 0.019 0.000 2.743 95 F HA 0.411 4.938 4.527 -0.000 0.000 0.297 95 F C 1.876 177.686 175.800 0.017 0.000 1.131 95 F CA -0.319 57.690 58.000 0.016 0.000 1.426 95 F CB -0.588 38.419 39.000 0.013 0.000 1.116 95 F HN 0.023 nan 8.300 nan 0.000 0.583 96 A N 1.163 124.067 122.820 0.140 0.000 2.492 96 A HA 0.381 4.701 4.320 -0.000 0.000 0.254 96 A C 0.829 178.456 177.584 0.072 0.000 1.091 96 A CA 0.100 52.196 52.037 0.099 0.000 0.768 96 A CB -0.459 18.585 19.000 0.074 0.000 1.028 96 A HN 0.312 nan 8.150 nan 0.000 0.498 97 T N 0.774 115.368 114.554 0.065 0.000 2.810 97 T HA 0.224 4.574 4.350 -0.000 0.000 0.277 97 T C 0.973 175.695 174.700 0.037 0.000 0.973 97 T CA -0.067 62.062 62.100 0.049 0.000 0.949 97 T CB 0.371 69.265 68.868 0.044 0.000 1.075 97 T HN 0.505 nan 8.240 nan 0.000 0.537 98 N N 0.210 118.928 118.700 0.029 0.000 2.223 98 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 98 N C 2.100 177.620 175.510 0.016 0.000 1.016 98 N CA 1.364 54.427 53.050 0.022 0.000 0.863 98 N CB -0.414 38.084 38.487 0.019 0.000 0.983 98 N HN 0.553 nan 8.380 nan 0.000 0.429 99 S N 0.394 116.104 115.700 0.017 0.000 2.368 99 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 99 S C 1.143 175.751 174.600 0.012 0.000 1.029 99 S CA 1.006 59.213 58.200 0.012 0.000 0.988 99 S CB -0.256 62.952 63.200 0.013 0.000 0.838 99 S HN 0.358 nan 8.310 nan 0.000 0.462 100 D N 1.007 121.420 120.400 0.021 0.000 2.117 100 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 100 D C 2.018 178.327 176.300 0.015 0.000 0.987 100 D CA 0.881 54.895 54.000 0.023 0.000 0.829 100 D CB -0.502 40.322 40.800 0.040 0.000 0.961 100 D HN 0.367 nan 8.370 nan 0.000 0.460 101 C N 0.807 120.115 119.300 0.014 0.000 2.440 101 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 101 C C 2.578 177.557 174.990 -0.019 0.000 1.295 101 C CA 0.207 59.225 59.018 -0.000 0.000 1.738 101 C CB -0.733 27.012 27.740 0.008 0.000 1.987 101 C HN 0.393 nan 8.230 nan 0.000 0.492 102 E N 0.432 120.624 120.200 -0.013 0.000 2.153 102 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 102 E C 1.960 178.547 176.600 -0.022 0.000 0.988 102 E CA 0.833 57.220 56.400 -0.021 0.000 0.811 102 E CB -0.178 29.514 29.700 -0.013 0.000 0.746 102 E HN 0.508 nan 8.360 nan 0.000 0.466 103 L N 0.829 122.044 121.223 -0.013 0.000 2.056 103 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 103 L C 1.979 178.839 176.870 -0.017 0.000 1.078 103 L CA 1.399 56.232 54.840 -0.011 0.000 0.749 103 L CB -0.123 41.935 42.059 -0.003 0.000 0.901 103 L HN 0.108 nan 8.230 nan 0.000 0.433 104 I N -1.617 118.942 120.570 -0.019 0.000 2.208 104 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 104 I C 2.303 178.394 176.117 -0.043 0.000 1.097 104 I CA 1.187 62.471 61.300 -0.026 0.000 1.363 104 I CB -0.343 37.641 38.000 -0.027 0.000 1.051 104 I HN 0.082 nan 8.210 nan 0.000 0.413 105 V N 0.829 120.709 119.914 -0.055 0.000 2.295 105 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 105 V C 2.400 178.463 176.094 -0.051 0.000 1.049 105 V CA 1.805 64.064 62.300 -0.069 0.000 1.024 105 V CB -0.658 31.119 31.823 -0.078 0.000 0.648 105 V HN 0.383 nan 8.190 nan 0.000 0.447 106 K N 0.192 120.569 120.400 -0.038 0.000 2.103 106 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 106 K C 2.279 178.863 176.600 -0.027 0.000 1.048 106 K CA 1.451 57.720 56.287 -0.030 0.000 0.930 106 K CB -0.396 32.090 32.500 -0.023 0.000 0.716 106 K HN 0.492 nan 8.250 nan 0.000 0.444 107 A N 1.259 124.064 122.820 -0.025 0.000 1.902 107 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 107 A C 2.107 179.678 177.584 -0.023 0.000 1.181 107 A CA 1.415 53.440 52.037 -0.020 0.000 0.623 107 A CB -0.397 18.593 19.000 -0.016 0.000 0.818 107 A HN 0.182 nan 8.150 nan 0.000 0.443 108 M N -0.929 118.652 119.600 -0.031 0.000 2.175 108 M HA -0.195 4.285 4.480 -0.000 0.000 0.264 108 M C 2.388 178.669 176.300 -0.031 0.000 1.063 108 M CA 1.468 56.749 55.300 -0.033 0.000 1.119 108 M CB -0.392 32.179 32.600 -0.048 0.000 1.377 108 M HN 0.510 nan 8.290 nan 0.000 0.415 109 Q N -0.265 119.514 119.800 -0.034 0.000 2.079 109 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 109 Q C 2.245 178.232 176.000 -0.022 0.000 0.974 109 Q CA 1.402 57.187 55.803 -0.030 0.000 0.840 109 Q CB -0.390 28.328 28.738 -0.034 0.000 0.898 109 Q HN 0.656 nan 8.270 nan 0.000 0.430 110 G N 1.279 110.067 108.800 -0.020 0.000 2.408 110 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 110 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 110 G C 1.419 176.310 174.900 -0.014 0.000 1.150 110 G CA 0.507 45.598 45.100 -0.016 0.000 0.776 110 G HN 0.251 nan 8.290 nan 0.000 0.542 111 L N 0.082 121.296 121.223 -0.014 0.000 2.127 111 L HA 0.092 4.432 4.340 -0.000 0.000 0.211 111 L C 2.038 178.903 176.870 -0.009 0.000 1.089 111 L CA 1.530 56.363 54.840 -0.011 0.000 0.757 111 L CB -0.072 41.980 42.059 -0.010 0.000 0.899 111 L HN 0.205 nan 8.230 nan 0.000 0.434 112 L N -0.907 120.310 121.223 -0.009 0.000 2.769 112 L HA 0.177 4.517 4.340 -0.000 0.000 0.240 112 L C 0.745 177.612 176.870 -0.004 0.000 1.163 112 L CA -0.286 54.551 54.840 -0.004 0.000 0.962 112 L CB -0.282 41.775 42.059 -0.003 0.000 1.258 112 L HN 0.078 nan 8.230 nan 0.000 0.513 113 K N 1.373 121.769 120.400 -0.007 0.000 2.382 113 K HA 0.013 4.333 4.320 -0.000 0.000 0.275 113 K C -0.275 176.323 176.600 -0.003 0.000 1.009 113 K CA -0.453 55.830 56.287 -0.007 0.000 0.970 113 K CB 0.650 33.144 32.500 -0.009 0.000 0.934 113 K HN -0.059 nan 8.250 nan 0.000 0.479 114 D N 2.337 122.736 120.400 -0.001 0.000 2.533 114 D HA 0.022 4.662 4.640 -0.000 0.000 0.236 114 D C 1.067 177.368 176.300 0.001 0.000 1.137 114 D CA 1.798 55.800 54.000 0.002 0.000 0.867 114 D CB 0.871 41.673 40.800 0.003 0.000 1.170 114 D HN 0.858 nan 8.370 nan 0.000 0.474 115 G N 2.753 111.554 108.800 0.003 0.000 2.254 115 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.225 115 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.225 115 G C 0.565 175.461 174.900 -0.006 0.000 1.003 115 G CA -0.357 44.743 45.100 0.000 0.000 0.622 115 G HN 0.509 nan 8.290 nan 0.000 0.507 116 N N 1.697 120.392 118.700 -0.008 0.000 2.424 116 N HA 0.444 5.184 4.740 -0.000 0.000 0.257 116 N C -1.085 174.413 175.510 -0.020 0.000 1.250 116 N CA -1.232 51.809 53.050 -0.016 0.000 0.946 116 N CB 0.835 39.313 38.487 -0.014 0.000 1.175 116 N HN 0.019 nan 8.380 nan 0.000 0.477 117 P HA -0.170 nan 4.420 nan 0.000 0.212 117 P C 1.312 178.594 177.300 -0.030 0.000 1.174 117 P CA 1.197 64.268 63.100 -0.049 0.000 0.934 117 P CB 0.150 31.814 31.700 -0.060 0.000 0.791 118 I N -0.095 120.463 120.570 -0.019 0.000 2.091 118 I HA -0.197 3.973 4.170 -0.000 0.000 0.239 118 I C -0.550 175.570 176.117 0.006 0.000 1.061 118 I CA 2.478 63.775 61.300 -0.005 0.000 1.317 118 I CB -2.337 35.662 38.000 -0.002 0.000 1.031 118 I HN 0.165 nan 8.210 nan 0.000 0.401 119 P HA -0.097 nan 4.420 nan 0.000 0.218 119 P C 1.620 178.932 177.300 0.020 0.000 1.149 119 P CA 1.549 64.657 63.100 0.014 0.000 0.817 119 P CB -0.009 31.697 31.700 0.009 0.000 0.785 120 S N 0.124 115.834 115.700 0.016 0.000 2.406 120 S HA 0.023 4.492 4.470 -0.000 0.000 0.228 120 S C 2.237 176.865 174.600 0.047 0.000 1.020 120 S CA 1.084 59.301 58.200 0.028 0.000 0.965 120 S CB -0.767 62.445 63.200 0.020 0.000 0.798 120 S HN 0.200 nan 8.310 nan 0.000 0.488 121 A N 1.740 124.585 122.820 0.041 0.000 1.873 121 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 121 A C 2.040 179.658 177.584 0.057 0.000 1.186 121 A CA 1.022 53.099 52.037 0.067 0.000 0.616 121 A CB -0.706 18.323 19.000 0.048 0.000 0.823 121 A HN 0.451 nan 8.150 nan 0.000 0.442 122 I N -0.001 120.593 120.570 0.040 0.000 2.163 122 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 122 I C 2.879 179.019 176.117 0.039 0.000 1.085 122 I CA 1.201 62.523 61.300 0.037 0.000 1.347 122 I CB -0.330 37.690 38.000 0.034 0.000 1.044 122 I HN 0.348 nan 8.210 nan 0.000 0.408 123 A N 0.391 123.235 122.820 0.040 0.000 2.070 123 A HA 0.051 4.371 4.320 -0.000 0.000 0.220 123 A C 2.068 179.677 177.584 0.041 0.000 1.159 123 A CA 1.603 53.664 52.037 0.041 0.000 0.656 123 A CB -0.478 18.545 19.000 0.038 0.000 0.800 123 A HN 0.448 nan 8.150 nan 0.000 0.453 124 A N -1.196 121.652 122.820 0.046 0.000 2.574 124 A HA 0.377 4.697 4.320 -0.000 0.000 0.283 124 A C 0.605 178.209 177.584 0.033 0.000 1.270 124 A CA 0.020 52.083 52.037 0.043 0.000 0.945 124 A CB -0.317 18.719 19.000 0.060 0.000 1.127 124 A HN 0.367 nan 8.150 nan 0.000 0.522 125 N N 0.083 118.800 118.700 0.029 0.000 2.725 125 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 125 N C -0.222 175.301 175.510 0.022 0.000 1.103 125 N CA 1.335 54.394 53.050 0.015 0.000 0.707 125 N CB -1.140 37.346 38.487 -0.001 0.000 1.043 125 N HN 0.529 nan 8.380 nan 0.000 0.553 126 S N -1.722 114.008 115.700 0.049 0.000 2.751 126 S HA 0.881 5.351 4.470 -0.000 0.000 0.310 126 S C 0.891 175.546 174.600 0.091 0.000 1.128 126 S CA -0.194 58.052 58.200 0.077 0.000 0.931 126 S CB 2.411 65.692 63.200 0.135 0.000 1.177 126 S HN 0.365 nan 8.310 nan 0.000 0.530 127 G N -0.170 108.706 108.800 0.126 0.000 3.119 127 G HA2 0.629 4.589 3.960 -0.000 0.000 0.206 127 G HA3 0.629 4.589 3.960 -0.000 0.000 0.206 127 G C -0.982 173.999 174.900 0.134 0.000 1.313 127 G CA -0.612 44.548 45.100 0.101 0.000 1.010 127 G HN 0.493 nan 8.290 nan 0.000 0.578 128 I N 0.899 121.510 120.570 0.069 0.000 2.396 128 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 128 I C -0.289 175.861 176.117 0.055 0.000 0.999 128 I CA -0.605 60.683 61.300 -0.020 0.000 1.310 128 I CB 0.392 38.365 38.000 -0.044 0.000 1.404 128 I HN 0.637 nan 8.210 nan 0.000 0.496 129 Y N 0.000 120.300 120.300 0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758