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 2j8u_1_L DATA FIRST_RESID 0 DATA SEQUENCE MDSVTQTEGL VTLTEGLPVM LNcTYQSTYS PFLFWYVQHL NEAPKLLLKS DATA SEQUENCE FTDNKRPEHQ XGFHATLHKS SSSFHLQKSS AQLSDSALYY cALFXXLASS DATA SEQUENCE SFSKLVFGQG TSLSVVPNIQ NPEPAVYQLK XXDPRSQDST LcLFTDFDSQ DATA SEQUENCE INVPKTMESG TFITDKTVLD MKAMDSKSNG AIAWSNQTSF TcQDIFKET 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.316 176.300 0.027 0.000 1.140 0 M CA 0.000 55.311 55.300 0.018 0.000 0.988 0 M CB 0.000 32.606 32.600 0.009 0.000 1.302 1 D N 1.757 122.179 120.400 0.036 0.000 2.828 1 D HA -0.099 4.541 4.640 -0.000 0.000 0.241 1 D C -1.109 175.214 176.300 0.037 0.000 1.142 1 D CA 1.547 55.570 54.000 0.038 0.000 0.755 1 D CB -1.107 39.708 40.800 0.024 0.000 1.014 1 D HN 0.816 nan 8.370 nan 0.000 0.420 2 S N -2.197 113.538 115.700 0.059 0.000 2.632 2 S HA 0.818 5.288 4.470 -0.000 0.000 0.289 2 S C -0.410 174.244 174.600 0.090 0.000 1.115 2 S CA -0.842 57.395 58.200 0.061 0.000 0.889 2 S CB 3.223 66.456 63.200 0.056 0.000 1.116 2 S HN 0.021 nan 8.310 nan 0.000 0.486 3 V N 1.406 121.370 119.914 0.084 0.000 2.540 3 V HA 0.645 4.764 4.120 -0.000 0.000 0.302 3 V C -0.565 175.591 176.094 0.102 0.000 1.035 3 V CA -0.443 61.917 62.300 0.100 0.000 0.873 3 V CB 1.825 33.687 31.823 0.065 0.000 0.992 3 V HN 1.067 nan 8.190 nan 0.000 0.428 4 T N 5.090 119.712 114.554 0.114 0.000 2.792 4 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 4 T C -0.492 174.285 174.700 0.128 0.000 0.990 4 T CA -0.534 61.630 62.100 0.106 0.000 0.960 4 T CB 1.548 70.468 68.868 0.087 0.000 0.939 4 T HN 0.673 nan 8.240 nan 0.000 0.439 5 Q N 0.804 120.679 119.800 0.125 0.000 2.418 5 Q HA 0.477 4.817 4.340 -0.000 0.000 0.276 5 Q C -0.397 175.677 176.000 0.123 0.000 1.081 5 Q CA -1.060 54.836 55.803 0.154 0.000 0.864 5 Q CB 1.353 30.189 28.738 0.164 0.000 1.384 5 Q HN 0.512 nan 8.270 nan 0.000 0.467 6 T N 1.764 116.396 114.554 0.129 0.000 2.784 6 T HA 0.026 4.376 4.350 -0.000 0.000 0.291 6 T C -0.172 174.568 174.700 0.068 0.000 0.942 6 T CA 0.209 62.356 62.100 0.077 0.000 1.161 6 T CB 0.091 68.992 68.868 0.055 0.000 0.885 6 T HN 0.337 nan 8.240 nan 0.000 0.534 7 E N 2.281 122.512 120.200 0.052 0.000 2.338 7 E HA 0.444 4.794 4.350 -0.000 0.000 0.272 7 E C 0.812 177.434 176.600 0.036 0.000 1.029 7 E CA 0.173 56.601 56.400 0.046 0.000 0.872 7 E CB 0.400 30.125 29.700 0.042 0.000 1.015 7 E HN 0.923 nan 8.360 nan 0.000 0.417 8 G N 2.302 111.123 108.800 0.034 0.000 2.660 8 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.247 8 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.247 8 G C -1.112 173.806 174.900 0.029 0.000 1.328 8 G CA -0.378 44.739 45.100 0.029 0.000 0.884 8 G HN 0.601 nan 8.290 nan 0.000 0.531 9 L N -0.210 121.030 121.223 0.028 0.000 2.331 9 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 9 L C 0.411 177.297 176.870 0.026 0.000 1.106 9 L CA -0.431 54.427 54.840 0.030 0.000 0.824 9 L CB 1.539 43.618 42.059 0.033 0.000 1.142 9 L HN 0.714 nan 8.230 nan 0.000 0.443 10 V N 4.464 124.393 119.914 0.024 0.000 2.311 10 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 10 V C 0.071 176.174 176.094 0.015 0.000 1.022 10 V CA -0.504 61.803 62.300 0.012 0.000 0.830 10 V CB 1.048 32.868 31.823 -0.004 0.000 1.012 10 V HN 0.866 nan 8.190 nan 0.000 0.452 11 T N 6.944 121.507 114.554 0.016 0.000 2.743 11 T HA 0.616 4.966 4.350 -0.000 0.000 0.293 11 T C -0.508 174.197 174.700 0.009 0.000 0.945 11 T CA -0.119 61.992 62.100 0.019 0.000 1.030 11 T CB 1.015 69.900 68.868 0.028 0.000 0.912 11 T HN 0.358 nan 8.240 nan 0.000 0.483 12 L N 3.475 124.702 121.223 0.007 0.000 2.431 12 L HA 0.547 4.887 4.340 -0.000 0.000 0.266 12 L C -0.162 176.708 176.870 -0.001 0.000 0.978 12 L CA -0.267 54.570 54.840 -0.004 0.000 0.822 12 L CB 2.233 44.283 42.059 -0.015 0.000 1.310 12 L HN 0.578 nan 8.230 nan 0.000 0.409 13 T N 2.565 117.115 114.554 -0.006 0.000 2.897 13 T HA 0.335 4.685 4.350 -0.000 0.000 0.294 13 T C -0.459 174.233 174.700 -0.013 0.000 1.004 13 T CA -0.498 61.597 62.100 -0.008 0.000 1.106 13 T CB 0.607 69.470 68.868 -0.008 0.000 0.949 13 T HN 0.690 nan 8.240 nan 0.000 0.520 14 E N 1.126 121.318 120.200 -0.013 0.000 2.414 14 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 14 E C 1.097 177.684 176.600 -0.022 0.000 1.000 14 E CA -0.090 56.301 56.400 -0.016 0.000 0.914 14 E CB -0.032 29.660 29.700 -0.013 0.000 0.948 14 E HN 0.875 nan 8.360 nan 0.000 0.444 15 G N 2.738 111.520 108.800 -0.030 0.000 2.213 15 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 15 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 15 G C 0.082 174.960 174.900 -0.036 0.000 0.992 15 G CA -0.013 45.068 45.100 -0.032 0.000 0.632 15 G HN 0.447 nan 8.290 nan 0.000 0.511 16 L N 1.753 122.954 121.223 -0.037 0.000 2.357 16 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 16 L C -1.900 174.938 176.870 -0.055 0.000 1.080 16 L CA -2.298 52.519 54.840 -0.039 0.000 0.803 16 L CB 1.283 43.323 42.059 -0.032 0.000 1.174 16 L HN -0.115 nan 8.230 nan 0.000 0.443 17 P HA 0.043 nan 4.420 nan 0.000 0.269 17 P C -0.921 176.326 177.300 -0.088 0.000 1.209 17 P CA -0.200 62.857 63.100 -0.071 0.000 0.776 17 P CB 0.606 32.275 31.700 -0.051 0.000 0.876 18 V N 3.735 123.574 119.914 -0.124 0.000 2.472 18 V HA 0.525 4.645 4.120 -0.000 0.000 0.290 18 V C 0.102 176.100 176.094 -0.160 0.000 1.037 18 V CA -0.131 62.084 62.300 -0.141 0.000 0.908 18 V CB 1.108 32.836 31.823 -0.159 0.000 0.985 18 V HN 0.498 nan 8.190 nan 0.000 0.454 19 M N 6.659 126.166 119.600 -0.155 0.000 2.098 19 M HA 0.527 5.007 4.480 -0.000 0.000 0.265 19 M C -1.748 174.451 176.300 -0.168 0.000 0.940 19 M CA 0.061 55.264 55.300 -0.160 0.000 1.007 19 M CB 1.104 33.630 32.600 -0.125 0.000 1.823 19 M HN 0.492 nan 8.290 nan 0.000 0.453 20 L N 4.393 125.491 121.223 -0.208 0.000 2.298 20 L HA 0.579 4.919 4.340 -0.000 0.000 0.284 20 L C -0.293 176.599 176.870 0.036 0.000 1.013 20 L CA -0.903 53.857 54.840 -0.134 0.000 0.824 20 L CB 1.364 43.266 42.059 -0.262 0.000 1.221 20 L HN 0.572 nan 8.230 nan 0.000 0.418 21 N N 1.814 120.543 118.700 0.049 0.000 2.530 21 N HA 0.329 5.069 4.740 -0.000 0.000 0.277 21 N C -0.764 175.004 175.510 0.430 0.000 1.168 21 N CA -0.235 52.878 53.050 0.106 0.000 0.979 21 N CB 1.786 40.185 38.487 -0.147 0.000 1.141 21 N HN 0.523 nan 8.380 nan 0.000 0.459 22 c N 1.509 120.500 118.600 0.650 0.000 2.607 22 c HA 0.614 5.184 4.570 -0.000 0.000 0.350 22 c C -0.610 173.693 174.090 0.354 0.000 1.101 22 c CA -0.422 56.161 56.329 0.424 0.000 1.282 22 c CB -0.175 42.544 42.510 0.348 0.000 1.825 22 c HN 0.866 nan 8.230 nan 0.000 0.460 23 T N 3.049 117.745 114.554 0.237 0.000 2.887 23 T HA 0.837 5.187 4.350 -0.000 0.000 0.288 23 T C -0.910 173.867 174.700 0.128 0.000 1.021 23 T CA -0.453 61.715 62.100 0.113 0.000 1.000 23 T CB 1.613 70.514 68.868 0.055 0.000 1.034 23 T HN 1.021 nan 8.240 nan 0.000 0.467 24 Y N -0.553 119.771 120.300 0.039 0.000 2.634 24 Y HA 0.729 5.279 4.550 -0.000 0.000 0.340 24 Y C -0.617 175.288 175.900 0.008 0.000 1.058 24 Y CA -1.466 56.642 58.100 0.014 0.000 1.081 24 Y CB 1.720 40.173 38.460 -0.011 0.000 1.295 24 Y HN 0.607 nan 8.280 nan 0.000 0.487 25 Q N 1.631 121.555 119.800 0.207 0.000 3.122 25 Q HA 0.289 4.629 4.340 -0.000 0.000 0.282 25 Q C -0.977 175.118 176.000 0.158 0.000 0.947 25 Q CA -0.429 55.443 55.803 0.115 0.000 0.812 25 Q CB 1.634 30.399 28.738 0.046 0.000 1.333 25 Q HN 0.702 nan 8.270 nan 0.000 0.430 26 S N 0.038 115.904 115.700 0.276 0.000 2.523 26 S HA 0.160 4.629 4.470 -0.000 0.000 0.275 26 S C 1.149 175.784 174.600 0.058 0.000 1.281 26 S CA -0.233 58.064 58.200 0.162 0.000 1.050 26 S CB 0.946 64.242 63.200 0.160 0.000 0.937 26 S HN 0.505 nan 8.310 nan 0.000 0.492 27 T N 4.631 119.177 114.554 -0.012 0.000 2.904 27 T HA 0.078 4.428 4.350 -0.000 0.000 0.267 27 T C -0.110 174.296 174.700 -0.489 0.000 1.059 27 T CA 1.373 63.324 62.100 -0.249 0.000 1.137 27 T CB -0.203 68.493 68.868 -0.286 0.000 0.879 27 T HN 0.671 nan 8.240 nan 0.000 0.467 28 Y N -0.014 120.297 120.300 0.019 0.000 2.773 28 Y HA 0.536 5.086 4.550 -0.000 0.000 0.323 28 Y C 0.596 176.516 175.900 0.034 0.000 1.183 28 Y CA -1.619 56.489 58.100 0.015 0.000 1.144 28 Y CB 0.646 39.097 38.460 -0.014 0.000 1.340 28 Y HN -0.222 nan 8.280 nan 0.000 0.531 29 S N 4.212 120.046 115.700 0.224 0.000 2.670 29 S HA 0.089 4.559 4.470 -0.000 0.000 0.308 29 S C -2.417 172.294 174.600 0.184 0.000 1.232 29 S CA -1.085 57.220 58.200 0.175 0.000 1.126 29 S CB -0.523 62.780 63.200 0.170 0.000 0.897 29 S HN 0.246 nan 8.310 nan 0.000 0.508 30 P HA 0.374 nan 4.420 nan 0.000 0.284 30 P C -1.054 176.297 177.300 0.086 0.000 1.253 30 P CA -0.457 62.637 63.100 -0.009 0.000 0.800 30 P CB 0.440 31.976 31.700 -0.274 0.000 0.961 31 F N 2.246 121.984 119.950 -0.353 0.000 2.499 31 F HA 0.430 4.956 4.527 -0.001 0.000 0.333 31 F C -0.134 175.220 175.800 -0.743 0.000 1.138 31 F CA -0.634 57.068 58.000 -0.497 0.000 0.945 31 F CB 1.407 40.307 39.000 -0.167 0.000 1.181 31 F HN 0.071 nan 8.300 nan 0.000 0.435 32 L N 3.914 124.429 121.223 -1.178 0.000 2.341 32 L HA 0.710 5.049 4.340 -0.000 0.000 0.267 32 L C -1.180 174.852 176.870 -1.397 0.000 1.009 32 L CA -0.488 53.657 54.840 -1.158 0.000 0.819 32 L CB 1.952 43.300 42.059 -1.186 0.000 1.323 32 L HN 0.336 nan 8.230 nan 0.000 0.425 33 F N -0.601 119.230 119.950 -0.198 0.000 2.601 33 F HA 0.442 4.969 4.527 -0.000 0.000 0.309 33 F C -1.161 174.726 175.800 0.145 0.000 1.089 33 F CA -0.612 57.426 58.000 0.064 0.000 0.940 33 F CB 1.510 40.560 39.000 0.083 0.000 1.273 33 F HN 0.261 nan 8.300 nan 0.000 0.450 34 W N 1.918 123.482 121.300 0.441 0.000 2.429 34 W HA 0.591 5.251 4.660 -0.001 0.000 0.314 34 W C -1.243 175.428 176.519 0.252 0.000 1.062 34 W CA -0.522 57.033 57.345 0.350 0.000 1.211 34 W CB 1.132 30.702 29.460 0.183 0.000 1.305 34 W HN 0.304 nan 8.180 nan 0.000 0.476 35 Y N 2.365 122.990 120.300 0.543 0.000 2.409 35 Y HA 0.582 5.132 4.550 -0.000 0.000 0.339 35 Y C -0.218 175.879 175.900 0.328 0.000 1.033 35 Y CA -1.095 57.243 58.100 0.396 0.000 1.094 35 Y CB 1.825 40.538 38.460 0.421 0.000 1.210 35 Y HN 0.091 nan 8.280 nan 0.000 0.456 36 V N 4.626 124.682 119.914 0.238 0.000 2.495 36 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 36 V C -1.194 174.910 176.094 0.017 0.000 1.031 36 V CA -0.434 61.833 62.300 -0.056 0.000 0.871 36 V CB 1.711 33.396 31.823 -0.230 0.000 0.988 36 V HN 0.847 nan 8.190 nan 0.000 0.432 37 Q N 5.976 125.719 119.800 -0.095 0.000 2.363 37 Q HA 0.400 4.740 4.340 -0.000 0.000 0.265 37 Q C -0.939 175.002 176.000 -0.099 0.000 1.032 37 Q CA -0.616 55.189 55.803 0.003 0.000 0.746 37 Q CB 0.891 29.683 28.738 0.091 0.000 1.237 37 Q HN 0.906 nan 8.270 nan 0.000 0.475 38 H N 1.945 120.972 119.070 -0.073 0.000 2.603 38 H HA 0.116 4.672 4.556 -0.000 0.000 0.370 38 H C -0.006 175.311 175.328 -0.019 0.000 1.225 38 H CA -0.376 55.641 56.048 -0.052 0.000 1.410 38 H CB 1.141 30.888 29.762 -0.025 0.000 1.495 38 H HN 0.489 nan 8.280 nan 0.000 0.602 39 L N 2.621 123.907 121.223 0.105 0.000 2.499 39 L HA -0.093 4.246 4.340 -0.000 0.000 0.273 39 L C 0.436 177.348 176.870 0.069 0.000 1.195 39 L CA 0.094 54.974 54.840 0.066 0.000 0.882 39 L CB -0.180 41.912 42.059 0.055 0.000 1.133 39 L HN 0.685 nan 8.230 nan 0.000 0.483 40 N N 2.607 121.336 118.700 0.049 0.000 2.747 40 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 40 N C -0.560 174.973 175.510 0.040 0.000 1.107 40 N CA 1.148 54.221 53.050 0.038 0.000 0.707 40 N CB -0.965 37.541 38.487 0.032 0.000 1.054 40 N HN 0.780 nan 8.380 nan 0.000 0.555 41 E N -0.855 119.376 120.200 0.052 0.000 2.416 41 E HA 0.717 5.067 4.350 -0.000 0.000 0.273 41 E C -0.583 176.046 176.600 0.050 0.000 0.935 41 E CA -0.800 55.631 56.400 0.051 0.000 0.784 41 E CB 1.756 31.499 29.700 0.071 0.000 1.301 41 E HN 0.216 nan 8.360 nan 0.000 0.454 42 A N 1.957 124.803 122.820 0.043 0.000 2.354 42 A HA 0.482 4.802 4.320 -0.000 0.000 0.269 42 A C -2.337 175.287 177.584 0.066 0.000 1.109 42 A CA -1.236 50.824 52.037 0.039 0.000 0.800 42 A CB -0.166 18.852 19.000 0.030 0.000 1.045 42 A HN 0.231 nan 8.150 nan 0.000 0.489 43 P HA 0.210 nan 4.420 nan 0.000 0.267 43 P C -0.827 176.598 177.300 0.208 0.000 1.205 43 P CA 0.278 63.453 63.100 0.126 0.000 0.765 43 P CB 0.397 32.107 31.700 0.016 0.000 0.828 44 K N 2.215 122.758 120.400 0.239 0.000 2.469 44 K HA 0.539 4.859 4.320 -0.000 0.000 0.254 44 K C -1.031 175.531 176.600 -0.063 0.000 0.939 44 K CA -1.357 55.021 56.287 0.152 0.000 0.812 44 K CB 1.316 33.855 32.500 0.064 0.000 1.301 44 K HN 0.122 nan 8.250 nan 0.000 0.433 45 L N 3.033 124.025 121.223 -0.386 0.000 2.534 45 L HA 0.021 4.360 4.340 -0.000 0.000 0.271 45 L C 0.455 177.082 176.870 -0.406 0.000 1.178 45 L CA -0.044 54.321 54.840 -0.792 0.000 0.907 45 L CB 0.495 42.164 42.059 -0.650 0.000 1.164 45 L HN 0.905 nan 8.230 nan 0.000 0.482 46 L N 6.009 127.049 121.223 -0.304 0.000 2.185 46 L HA 0.373 4.713 4.340 -0.000 0.000 0.198 46 L C -0.219 176.520 176.870 -0.218 0.000 1.079 46 L CA 0.991 55.661 54.840 -0.283 0.000 0.780 46 L CB 0.161 42.164 42.059 -0.094 0.000 0.955 46 L HN 0.681 nan 8.230 nan 0.000 0.462 47 L N -3.469 117.779 121.223 0.042 0.000 2.518 47 L HA 0.583 4.923 4.340 -0.000 0.000 0.257 47 L C -0.922 176.130 176.870 0.304 0.000 0.980 47 L CA -0.936 54.010 54.840 0.176 0.000 0.837 47 L CB 1.552 43.739 42.059 0.213 0.000 1.410 47 L HN -0.168 nan 8.230 nan 0.000 0.410 48 K N -0.010 120.559 120.400 0.282 0.000 2.211 48 K HA 0.753 5.073 4.320 -0.000 0.000 0.237 48 K C -0.432 176.095 176.600 -0.122 0.000 1.002 48 K CA -0.501 55.899 56.287 0.189 0.000 0.885 48 K CB 1.772 34.483 32.500 0.352 0.000 1.136 48 K HN 0.775 nan 8.250 nan 0.000 0.448 49 S N 1.182 116.399 115.700 -0.805 0.000 2.790 49 S HA 0.448 4.918 4.470 -0.000 0.000 0.202 49 S C -0.674 173.283 174.600 -1.071 0.000 1.383 49 S CA -0.763 56.956 58.200 -0.800 0.000 1.026 49 S CB -0.746 61.733 63.200 -1.201 0.000 1.253 49 S HN 0.410 nan 8.310 nan 0.000 0.489 50 F N 0.006 119.876 119.950 -0.133 0.000 2.706 50 F HA 0.669 5.196 4.527 0.000 0.000 0.328 50 F C 0.998 176.770 175.800 -0.046 0.000 1.123 50 F CA -1.083 56.846 58.000 -0.119 0.000 0.978 50 F CB 1.216 40.180 39.000 -0.059 0.000 1.404 50 F HN 0.312 nan 8.300 nan 0.000 0.497 51 T N 2.940 117.716 114.554 0.369 0.000 3.730 51 T HA -0.126 4.224 4.350 -0.000 0.000 0.391 51 T C -1.292 173.461 174.700 0.088 0.000 0.763 51 T CA 0.572 62.772 62.100 0.165 0.000 2.052 51 T CB -2.060 66.895 68.868 0.145 0.000 1.751 51 T HN 0.811 nan 8.240 nan 0.000 0.772 52 D N 1.753 122.192 120.400 0.065 0.000 10.405 52 D HA -0.118 4.521 4.640 -0.000 0.000 0.309 52 D C 0.804 177.106 176.300 0.004 0.000 2.986 52 D CA 1.236 55.254 54.000 0.030 0.000 2.704 52 D CB -0.859 39.960 40.800 0.032 0.000 1.147 52 D HN 0.751 nan 8.370 nan 0.000 0.881 53 N N 1.072 119.768 118.700 -0.006 0.000 1.241 53 N HA -0.269 4.471 4.740 -0.000 0.000 0.135 53 N C 0.260 175.733 175.510 -0.062 0.000 0.723 53 N CA 1.109 54.145 53.050 -0.025 0.000 0.950 53 N CB -0.596 37.884 38.487 -0.011 0.000 1.215 53 N HN 0.609 nan 8.380 nan 0.000 0.520 54 K N 1.638 121.991 120.400 -0.078 0.000 3.202 54 K HA 0.297 4.617 4.320 -0.000 0.000 0.206 54 K C -0.311 176.260 176.600 -0.048 0.000 1.142 54 K CA 0.069 56.290 56.287 -0.109 0.000 0.979 54 K CB 0.769 33.161 32.500 -0.180 0.000 0.863 54 K HN 0.334 nan 8.250 nan 0.000 0.479 55 R N 0.752 121.250 120.500 -0.004 0.000 2.655 55 R HA 0.192 4.532 4.340 -0.000 0.000 0.261 55 R C -2.373 173.974 176.300 0.078 0.000 1.624 55 R CA -1.282 54.848 56.100 0.050 0.000 1.655 55 R CB 1.314 31.635 30.300 0.035 0.000 1.356 55 R HN -0.024 nan 8.270 nan 0.000 0.684 56 P HA -0.052 nan 4.420 nan 0.000 0.200 56 P C -0.355 177.045 177.300 0.167 0.000 1.186 56 P CA 0.629 63.811 63.100 0.136 0.000 0.896 56 P CB 0.424 32.161 31.700 0.063 0.000 0.729 57 E N -3.834 116.485 120.200 0.197 0.000 2.886 57 E HA -0.249 4.101 4.350 -0.000 0.000 0.255 57 E C 0.548 177.312 176.600 0.274 0.000 1.343 57 E CA 1.202 57.734 56.400 0.221 0.000 1.671 57 E CB -1.474 28.355 29.700 0.215 0.000 2.005 57 E HN 0.538 nan 8.360 nan 0.000 0.564 58 H N -1.330 117.831 119.070 0.151 0.000 2.645 58 H HA 0.272 4.828 4.556 -0.000 0.000 0.111 58 H C -0.811 174.594 175.328 0.129 0.000 1.292 58 H CA 0.772 56.905 56.048 0.141 0.000 0.814 58 H CB 0.238 30.094 29.762 0.156 0.000 0.658 58 H HN 0.353 nan 8.280 nan 0.000 0.195 62 F N 3.086 123.101 119.950 0.109 0.000 2.412 62 F HA 0.566 5.093 4.527 -0.001 0.000 0.348 62 F C 0.965 176.824 175.800 0.098 0.000 1.102 62 F CA 0.252 58.275 58.000 0.038 0.000 1.196 62 F CB 1.104 40.096 39.000 -0.013 0.000 1.144 62 F HN 0.558 nan 8.300 nan 0.000 0.541 63 H N 0.875 119.995 119.070 0.084 0.000 3.012 63 H HA 0.870 5.426 4.556 -0.000 0.000 0.367 63 H C -1.959 173.318 175.328 -0.085 0.000 1.211 63 H CA -1.571 54.488 56.048 0.018 0.000 1.139 63 H CB 1.333 31.098 29.762 0.006 0.000 1.838 63 H HN 0.710 nan 8.280 nan 0.000 0.550 64 A N 1.597 124.363 122.820 -0.090 0.000 2.488 64 A HA 0.550 4.870 4.320 -0.000 0.000 0.298 64 A C -1.029 176.504 177.584 -0.085 0.000 1.044 64 A CA -0.685 51.169 52.037 -0.305 0.000 0.693 64 A CB 1.674 20.195 19.000 -0.799 0.000 1.272 64 A HN 0.693 nan 8.150 nan 0.000 0.402 65 T N 2.318 116.842 114.554 -0.049 0.000 2.779 65 T HA 0.493 4.842 4.350 -0.000 0.000 0.280 65 T C -0.459 174.256 174.700 0.026 0.000 0.987 65 T CA -0.269 61.833 62.100 0.003 0.000 0.966 65 T CB 1.059 69.894 68.868 -0.055 0.000 0.933 65 T HN 0.617 nan 8.240 nan 0.000 0.442 66 L N 4.737 126.011 121.223 0.086 0.000 2.281 66 L HA 0.308 4.647 4.340 -0.000 0.000 0.285 66 L C -0.390 176.368 176.870 -0.187 0.000 1.074 66 L CA -0.032 54.866 54.840 0.097 0.000 0.817 66 L CB 0.065 42.085 42.059 -0.065 0.000 1.168 66 L HN 0.628 nan 8.230 nan 0.000 0.434 67 H N 5.495 124.626 119.070 0.102 0.000 2.673 67 H HA 0.227 4.783 4.556 -0.000 0.000 0.293 67 H C 0.261 175.619 175.328 0.050 0.000 1.065 67 H CA -0.408 55.669 56.048 0.048 0.000 1.236 67 H CB 1.190 30.958 29.762 0.011 0.000 1.389 67 H HN 0.688 nan 8.280 nan 0.000 0.481 68 K N 1.203 121.683 120.400 0.133 0.000 2.217 68 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 68 K C 1.986 178.629 176.600 0.071 0.000 1.051 68 K CA 1.237 57.596 56.287 0.121 0.000 0.952 68 K CB 0.361 32.915 32.500 0.091 0.000 0.736 68 K HN 0.434 nan 8.250 nan 0.000 0.453 69 S N 0.827 116.568 115.700 0.067 0.000 2.355 69 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 69 S C 2.047 176.640 174.600 -0.012 0.000 1.031 69 S CA 1.466 59.684 58.200 0.030 0.000 0.993 69 S CB -0.310 62.913 63.200 0.038 0.000 0.859 69 S HN 0.278 nan 8.310 nan 0.000 0.453 70 S N 0.118 115.808 115.700 -0.016 0.000 2.556 70 S HA 0.324 4.794 4.470 -0.000 0.000 0.216 70 S C 0.497 175.003 174.600 -0.157 0.000 0.970 70 S CA 0.196 58.357 58.200 -0.065 0.000 0.912 70 S CB -0.417 62.751 63.200 -0.054 0.000 0.790 70 S HN 0.490 nan 8.310 nan 0.000 0.504 71 S N 0.929 116.494 115.700 -0.226 0.000 3.711 71 S HA -0.118 4.352 4.470 -0.000 0.000 0.374 71 S C -0.104 174.165 174.600 -0.551 0.000 0.969 71 S CA 0.563 58.343 58.200 -0.700 0.000 1.198 71 S CB -2.082 60.514 63.200 -1.006 0.000 0.903 71 S HN 0.710 nan 8.310 nan 0.000 0.493 72 S N 0.652 116.294 115.700 -0.097 0.000 2.503 72 S HA 0.827 5.297 4.470 -0.000 0.000 0.301 72 S C -0.668 174.037 174.600 0.175 0.000 1.087 72 S CA -0.551 57.609 58.200 -0.066 0.000 1.042 72 S CB 1.480 64.519 63.200 -0.268 0.000 1.043 72 S HN 0.438 nan 8.310 nan 0.000 0.489 73 F N 2.691 122.598 119.950 -0.071 0.000 2.824 73 F HA 0.316 4.842 4.527 -0.001 0.000 0.368 73 F C -0.621 175.375 175.800 0.327 0.000 1.398 73 F CA -0.475 57.582 58.000 0.096 0.000 1.142 73 F CB 0.103 39.173 39.000 0.115 0.000 1.997 73 F HN 0.705 nan 8.300 nan 0.000 0.598 74 H N 2.290 121.453 119.070 0.154 0.000 2.610 74 H HA 0.384 4.940 4.556 -0.000 0.000 0.336 74 H C -0.336 174.866 175.328 -0.209 0.000 1.087 74 H CA -0.881 55.218 56.048 0.085 0.000 1.405 74 H CB 1.577 31.365 29.762 0.044 0.000 1.460 74 H HN 0.375 nan 8.280 nan 0.000 0.538 75 L N 3.038 124.077 121.223 -0.306 0.000 2.380 75 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 75 L C -0.519 176.062 176.870 -0.482 0.000 1.138 75 L CA 0.368 54.735 54.840 -0.788 0.000 0.832 75 L CB 0.515 41.626 42.059 -1.581 0.000 1.124 75 L HN 0.678 nan 8.230 nan 0.000 0.454 76 Q N 4.480 123.978 119.800 -0.503 0.000 2.421 76 Q HA 0.547 4.887 4.340 -0.000 0.000 0.280 76 Q C -1.455 174.244 176.000 -0.502 0.000 1.085 76 Q CA -1.023 54.475 55.803 -0.510 0.000 0.807 76 Q CB 2.816 31.167 28.738 -0.645 0.000 1.405 76 Q HN 0.515 nan 8.270 nan 0.000 0.419 77 K N 0.082 120.287 120.400 -0.326 0.000 2.542 77 K HA 0.355 4.674 4.320 -0.000 0.000 0.259 77 K C -0.110 176.410 176.600 -0.133 0.000 0.932 77 K CA -0.227 55.888 56.287 -0.287 0.000 0.820 77 K CB 1.727 33.802 32.500 -0.709 0.000 1.345 77 K HN 0.617 nan 8.250 nan 0.000 0.432 78 S N 0.405 116.072 115.700 -0.055 0.000 2.348 78 S HA -0.088 4.382 4.470 -0.000 0.000 0.221 78 S C 0.614 175.167 174.600 -0.078 0.000 1.033 78 S CA 0.924 59.098 58.200 -0.042 0.000 1.010 78 S CB -0.070 63.105 63.200 -0.041 0.000 0.891 78 S HN 0.537 nan 8.310 nan 0.000 0.442 79 S N 0.136 115.771 115.700 -0.109 0.000 2.647 79 S HA 0.685 5.155 4.470 -0.000 0.000 0.300 79 S C -0.675 173.851 174.600 -0.122 0.000 1.129 79 S CA -0.797 57.346 58.200 -0.095 0.000 1.029 79 S CB 1.221 64.380 63.200 -0.069 0.000 1.007 79 S HN 0.439 nan 8.310 nan 0.000 0.484 80 A N 4.472 127.233 122.820 -0.099 0.000 2.401 80 A HA 0.616 4.935 4.320 -0.000 0.000 0.259 80 A C 0.094 177.653 177.584 -0.042 0.000 1.103 80 A CA -0.419 51.567 52.037 -0.084 0.000 0.789 80 A CB 0.254 19.221 19.000 -0.055 0.000 1.035 80 A HN 0.866 nan 8.150 nan 0.000 0.491 81 Q N 1.982 121.772 119.800 -0.016 0.000 2.413 81 Q HA 0.568 4.908 4.340 -0.000 0.000 0.276 81 Q C -0.206 175.823 176.000 0.049 0.000 1.099 81 Q CA -0.931 54.879 55.803 0.011 0.000 0.814 81 Q CB 1.258 30.002 28.738 0.009 0.000 1.379 81 Q HN 0.511 nan 8.270 nan 0.000 0.436 82 L N 0.975 122.223 121.223 0.042 0.000 2.137 82 L HA -0.277 4.062 4.340 -0.000 0.000 0.213 82 L C 2.356 179.279 176.870 0.090 0.000 1.085 82 L CA 2.048 56.919 54.840 0.053 0.000 0.760 82 L CB -0.564 41.514 42.059 0.033 0.000 0.893 82 L HN 0.882 nan 8.230 nan 0.000 0.434 83 S N -1.697 114.070 115.700 0.112 0.000 2.474 83 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 83 S C 1.280 176.041 174.600 0.268 0.000 0.997 83 S CA 0.899 59.203 58.200 0.174 0.000 0.949 83 S CB -0.322 62.971 63.200 0.154 0.000 0.766 83 S HN 0.388 nan 8.310 nan 0.000 0.517 84 D N 1.921 122.464 120.400 0.239 0.000 2.363 84 D HA 0.105 4.745 4.640 -0.000 0.000 0.220 84 D C -0.009 176.426 176.300 0.224 0.000 0.994 84 D CA 0.307 54.503 54.000 0.327 0.000 0.890 84 D CB -0.302 40.713 40.800 0.358 0.000 0.906 84 D HN 0.298 nan 8.370 nan 0.000 0.530 85 S N 0.770 116.545 115.700 0.124 0.000 2.519 85 S HA 0.408 4.878 4.470 -0.000 0.000 0.310 85 S C 0.227 174.773 174.600 -0.090 0.000 1.201 85 S CA -0.221 58.015 58.200 0.059 0.000 1.179 85 S CB 0.074 63.308 63.200 0.057 0.000 1.104 85 S HN 0.316 nan 8.310 nan 0.000 0.527 86 A N 2.984 125.725 122.820 -0.132 0.000 2.564 86 A HA 0.702 5.022 4.320 -0.000 0.000 0.291 86 A C -1.485 175.908 177.584 -0.318 0.000 1.102 86 A CA -0.837 50.952 52.037 -0.414 0.000 0.660 86 A CB 0.683 19.070 19.000 -1.022 0.000 1.283 86 A HN 0.551 nan 8.150 nan 0.000 0.430 87 L N 0.642 121.653 121.223 -0.353 0.000 2.305 87 L HA 0.671 5.011 4.340 -0.000 0.000 0.281 87 L C -1.555 175.079 176.870 -0.393 0.000 1.085 87 L CA 0.044 54.730 54.840 -0.255 0.000 0.813 87 L CB 0.204 42.145 42.059 -0.197 0.000 1.157 87 L HN 0.518 nan 8.230 nan 0.000 0.436 88 Y N 4.789 125.027 120.300 -0.103 0.000 2.328 88 Y HA 0.432 4.982 4.550 -0.000 0.000 0.336 88 Y C -0.986 175.025 175.900 0.185 0.000 0.960 88 Y CA -0.227 57.933 58.100 0.100 0.000 1.134 88 Y CB 1.218 39.728 38.460 0.083 0.000 1.166 88 Y HN 0.448 nan 8.280 nan 0.000 0.464 89 Y N 2.088 122.707 120.300 0.532 0.000 2.331 89 Y HA 0.395 4.945 4.550 -0.000 0.000 0.338 89 Y C -0.009 176.031 175.900 0.233 0.000 0.992 89 Y CA -0.711 57.628 58.100 0.399 0.000 1.121 89 Y CB 1.290 39.971 38.460 0.368 0.000 1.184 89 Y HN 0.613 nan 8.280 nan 0.000 0.469 90 c N 4.333 122.886 118.600 -0.079 0.000 2.347 90 c HA 0.876 5.446 4.570 -0.000 0.000 0.353 90 c C 0.023 174.018 174.090 -0.158 0.000 1.273 90 c CA -0.364 55.565 56.329 -0.666 0.000 1.861 90 c CB -1.474 40.459 42.510 -0.963 0.000 2.420 90 c HN 0.856 nan 8.230 nan 0.000 0.542 91 A N 5.757 128.473 122.820 -0.173 0.000 2.371 91 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 91 A C -1.175 176.311 177.584 -0.164 0.000 1.068 91 A CA -0.559 51.331 52.037 -0.246 0.000 0.744 91 A CB 1.159 19.869 19.000 -0.482 0.000 1.239 91 A HN 1.071 nan 8.150 nan 0.000 0.435 92 L N 2.724 123.843 121.223 -0.174 0.000 2.305 92 L HA 0.731 5.071 4.340 -0.000 0.000 0.284 92 L C -0.824 176.044 176.870 -0.003 0.000 1.013 92 L CA -0.415 54.347 54.840 -0.130 0.000 0.819 92 L CB 0.609 42.569 42.059 -0.164 0.000 1.227 92 L HN 0.660 nan 8.230 nan 0.000 0.417 97 A N 1.471 124.195 122.820 -0.159 0.000 2.070 97 A HA 0.222 4.542 4.320 -0.000 0.000 0.220 97 A C 1.003 178.455 177.584 -0.221 0.000 1.159 97 A CA 1.658 53.605 52.037 -0.150 0.000 0.656 97 A CB -0.020 18.960 19.000 -0.033 0.000 0.800 97 A HN 0.607 nan 8.150 nan 0.000 0.453 98 S N -2.129 113.457 115.700 -0.189 0.000 2.546 98 S HA 0.645 5.115 4.470 -0.000 0.000 0.272 98 S C -0.609 173.907 174.600 -0.141 0.000 1.140 98 S CA 0.324 58.367 58.200 -0.262 0.000 0.920 98 S CB 1.462 64.320 63.200 -0.570 0.000 1.083 98 S HN 0.930 nan 8.310 nan 0.000 0.476 99 S N 2.102 117.717 115.700 -0.141 0.000 2.640 99 S HA 0.351 4.821 4.470 -0.000 0.000 0.276 99 S C 0.103 174.666 174.600 -0.062 0.000 1.170 99 S CA 0.205 58.362 58.200 -0.073 0.000 1.046 99 S CB 0.029 63.193 63.200 -0.060 0.000 1.229 99 S HN 0.676 nan 8.310 nan 0.000 0.464 100 S N -0.077 115.619 115.700 -0.007 0.000 2.486 100 S HA 0.375 4.844 4.470 -0.000 0.000 0.220 100 S C -0.303 174.353 174.600 0.094 0.000 1.011 100 S CA 0.297 58.512 58.200 0.025 0.000 0.921 100 S CB -0.073 63.151 63.200 0.041 0.000 0.785 100 S HN 0.454 nan 8.310 nan 0.000 0.517 101 F N 2.033 121.926 119.950 -0.095 0.000 2.745 101 F HA 0.374 4.900 4.527 -0.000 0.000 0.343 101 F C -0.776 174.921 175.800 -0.172 0.000 1.196 101 F CA -0.718 57.221 58.000 -0.101 0.000 1.021 101 F CB 1.230 40.188 39.000 -0.070 0.000 1.297 101 F HN -0.262 nan 8.300 nan 0.000 0.486 102 S N 6.554 121.947 115.700 -0.512 0.000 2.466 102 S HA 0.271 4.740 4.470 -0.000 0.000 0.286 102 S C -0.364 173.797 174.600 -0.732 0.000 1.221 102 S CA -0.280 57.514 58.200 -0.675 0.000 1.091 102 S CB -0.129 62.643 63.200 -0.713 0.000 0.956 102 S HN 0.606 nan 8.310 nan 0.000 0.501 103 K N 2.300 122.366 120.400 -0.557 0.000 2.480 103 K HA 0.573 4.893 4.320 -0.000 0.000 0.258 103 K C -1.243 175.234 176.600 -0.205 0.000 0.990 103 K CA -1.088 55.091 56.287 -0.180 0.000 0.857 103 K CB 0.987 33.563 32.500 0.127 0.000 1.384 103 K HN 0.280 nan 8.250 nan 0.000 0.446 104 L N 1.728 122.960 121.223 0.014 0.000 2.331 104 L HA 0.267 4.607 4.340 -0.000 0.000 0.278 104 L C -0.653 176.080 176.870 -0.229 0.000 1.106 104 L CA -0.894 53.870 54.840 -0.126 0.000 0.824 104 L CB 1.360 43.234 42.059 -0.309 0.000 1.142 104 L HN 0.346 nan 8.230 nan 0.000 0.443 105 V N 4.417 124.168 119.914 -0.272 0.000 2.357 105 V HA 0.349 4.469 4.120 -0.000 0.000 0.284 105 V C -0.165 175.784 176.094 -0.241 0.000 1.018 105 V CA -0.432 61.772 62.300 -0.160 0.000 0.841 105 V CB 1.124 32.907 31.823 -0.068 0.000 0.991 105 V HN 0.360 nan 8.190 nan 0.000 0.437 106 F N 2.474 122.408 119.950 -0.026 0.000 2.377 106 F HA 0.689 5.216 4.527 -0.001 0.000 0.328 106 F C 1.251 177.095 175.800 0.073 0.000 1.094 106 F CA 0.109 58.106 58.000 -0.004 0.000 1.093 106 F CB 1.131 40.048 39.000 -0.139 0.000 1.214 106 F HN 0.572 nan 8.300 nan 0.000 0.518 107 G N 0.430 109.427 108.800 0.330 0.000 2.508 107 G HA2 0.140 4.100 3.960 -0.000 0.000 0.278 107 G HA3 0.140 4.100 3.960 -0.000 0.000 0.278 107 G C 0.277 175.366 174.900 0.316 0.000 1.389 107 G CA -0.422 44.828 45.100 0.251 0.000 1.050 107 G HN 0.691 nan 8.290 nan 0.000 0.522 108 Q N -0.608 119.317 119.800 0.208 0.000 2.435 108 Q HA 0.238 4.577 4.340 -0.000 0.000 0.207 108 Q C 1.128 177.189 176.000 0.102 0.000 0.956 108 Q CA 0.542 56.449 55.803 0.174 0.000 0.917 108 Q CB 0.156 28.960 28.738 0.110 0.000 0.997 108 Q HN 0.965 nan 8.270 nan 0.000 0.497 109 G N 0.824 109.640 108.800 0.026 0.000 2.767 109 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 109 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 109 G C -0.578 174.267 174.900 -0.091 0.000 1.213 109 G CA -0.529 44.395 45.100 -0.292 0.000 0.803 109 G HN 0.063 nan 8.290 nan 0.000 0.603 110 T N 1.963 116.511 114.554 -0.009 0.000 2.809 110 T HA 0.615 4.965 4.350 -0.000 0.000 0.284 110 T C 0.333 175.081 174.700 0.079 0.000 0.992 110 T CA -0.243 61.899 62.100 0.070 0.000 0.957 110 T CB 1.560 70.515 68.868 0.145 0.000 0.942 110 T HN 0.795 nan 8.240 nan 0.000 0.439 111 S N 3.172 118.897 115.700 0.043 0.000 2.439 111 S HA 0.361 4.831 4.470 -0.000 0.000 0.282 111 S C -0.150 174.498 174.600 0.080 0.000 1.170 111 S CA -0.676 57.554 58.200 0.048 0.000 1.054 111 S CB 0.097 63.308 63.200 0.018 0.000 0.956 111 S HN 0.527 nan 8.310 nan 0.000 0.490 112 L N 4.028 125.336 121.223 0.141 0.000 2.289 112 L HA 0.582 4.921 4.340 -0.000 0.000 0.285 112 L C -0.006 176.917 176.870 0.088 0.000 1.049 112 L CA 0.278 55.188 54.840 0.116 0.000 0.804 112 L CB 1.601 43.759 42.059 0.165 0.000 1.195 112 L HN 0.535 nan 8.230 nan 0.000 0.428 113 S N 4.448 120.182 115.700 0.057 0.000 2.718 113 S HA 0.389 4.859 4.470 -0.000 0.000 0.294 113 S C -1.117 173.507 174.600 0.040 0.000 1.157 113 S CA -0.587 57.642 58.200 0.049 0.000 1.121 113 S CB 0.896 64.122 63.200 0.043 0.000 1.015 113 S HN 0.605 nan 8.310 nan 0.000 0.479 114 V N 7.775 127.716 119.914 0.045 0.000 2.385 114 V HA 0.640 4.760 4.120 -0.000 0.000 0.269 114 V C -0.034 176.072 176.094 0.021 0.000 1.043 114 V CA -0.230 62.089 62.300 0.031 0.000 0.906 114 V CB 0.791 32.636 31.823 0.037 0.000 0.995 114 V HN 0.694 nan 8.190 nan 0.000 0.467 115 V N 5.775 125.695 119.914 0.011 0.000 2.617 115 V HA 0.732 4.852 4.120 -0.000 0.000 0.298 115 V C -2.468 173.618 176.094 -0.013 0.000 1.048 115 V CA -2.410 59.889 62.300 -0.002 0.000 0.964 115 V CB 1.082 32.906 31.823 0.001 0.000 1.004 115 V HN 0.758 nan 8.190 nan 0.000 0.466 116 P HA 0.254 nan 4.420 nan 0.000 0.278 116 P C -0.843 176.434 177.300 -0.037 0.000 1.238 116 P CA -0.282 62.797 63.100 -0.035 0.000 0.794 116 P CB 0.333 32.003 31.700 -0.050 0.000 0.955 117 N N 2.919 121.600 118.700 -0.030 0.000 2.555 117 N HA 0.083 4.823 4.740 -0.000 0.000 0.244 117 N C -0.451 175.038 175.510 -0.034 0.000 1.114 117 N CA -0.124 52.909 53.050 -0.027 0.000 0.963 117 N CB -0.639 37.836 38.487 -0.020 0.000 1.276 117 N HN 0.181 nan 8.380 nan 0.000 0.510 118 I N 2.924 123.467 120.570 -0.044 0.000 2.576 118 I HA -0.057 4.113 4.170 -0.000 0.000 0.288 118 I C 1.558 177.656 176.117 -0.033 0.000 1.126 118 I CA 0.475 61.743 61.300 -0.053 0.000 1.362 118 I CB 0.428 38.380 38.000 -0.079 0.000 1.419 118 I HN 0.665 nan 8.210 nan 0.000 0.533 119 Q N 5.466 125.248 119.800 -0.029 0.000 2.062 119 Q HA -0.018 4.322 4.340 -0.000 0.000 0.196 119 Q C 0.068 176.059 176.000 -0.015 0.000 0.967 119 Q CA 1.151 56.943 55.803 -0.019 0.000 0.832 119 Q CB 0.444 29.171 28.738 -0.018 0.000 0.899 119 Q HN 0.590 nan 8.270 nan 0.000 0.442 120 N N 1.774 120.463 118.700 -0.019 0.000 2.776 120 N HA 0.306 5.046 4.740 -0.000 0.000 0.245 120 N C -2.682 172.819 175.510 -0.016 0.000 1.121 120 N CA -1.050 51.993 53.050 -0.012 0.000 0.852 120 N CB 1.599 40.080 38.487 -0.010 0.000 1.142 120 N HN 0.158 nan 8.380 nan 0.000 0.514 121 P HA 0.267 nan 4.420 nan 0.000 0.280 121 P C -0.525 176.778 177.300 0.005 0.000 1.244 121 P CA -0.048 63.045 63.100 -0.012 0.000 0.784 121 P CB 1.195 32.898 31.700 0.006 0.000 0.913 122 E N 3.064 123.266 120.200 0.003 0.000 3.108 122 E HA 0.231 4.581 4.350 -0.000 0.000 0.228 122 E C -2.440 174.176 176.600 0.028 0.000 1.176 122 E CA -1.741 54.673 56.400 0.022 0.000 0.881 122 E CB 0.684 30.400 29.700 0.027 0.000 1.354 122 E HN 0.375 nan 8.360 nan 0.000 0.400 123 P HA 0.136 nan 4.420 nan 0.000 0.271 123 P C -1.038 176.312 177.300 0.083 0.000 1.226 123 P CA 0.029 63.179 63.100 0.084 0.000 0.765 123 P CB 1.077 32.901 31.700 0.208 0.000 0.835 124 A N 2.940 125.777 122.820 0.027 0.000 2.547 124 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 124 A C -1.233 176.198 177.584 -0.255 0.000 1.056 124 A CA -0.570 51.363 52.037 -0.173 0.000 0.688 124 A CB 1.338 20.123 19.000 -0.358 0.000 1.282 124 A HN 0.264 nan 8.150 nan 0.000 0.400 125 V N 2.260 121.979 119.914 -0.325 0.000 2.398 125 V HA 0.511 4.631 4.120 -0.000 0.000 0.286 125 V C -1.010 174.873 176.094 -0.352 0.000 1.026 125 V CA -0.251 61.922 62.300 -0.212 0.000 0.868 125 V CB 0.665 32.458 31.823 -0.050 0.000 0.982 125 V HN 0.777 nan 8.190 nan 0.000 0.443 126 Y N 2.250 122.632 120.300 0.136 0.000 2.509 126 Y HA 0.567 5.117 4.550 -0.000 0.000 0.341 126 Y C 0.200 176.183 175.900 0.138 0.000 1.038 126 Y CA -0.702 57.467 58.100 0.115 0.000 1.089 126 Y CB 1.881 40.397 38.460 0.093 0.000 1.241 126 Y HN 0.504 nan 8.280 nan 0.000 0.468 127 Q N 2.999 122.969 119.800 0.283 0.000 2.293 127 Q HA 0.630 4.970 4.340 -0.000 0.000 0.261 127 Q C -1.758 174.349 176.000 0.177 0.000 0.960 127 Q CA -0.542 55.386 55.803 0.209 0.000 0.882 127 Q CB 1.041 29.871 28.738 0.154 0.000 1.275 127 Q HN 0.679 nan 8.270 nan 0.000 0.445 128 L N 2.534 123.856 121.223 0.164 0.000 2.333 128 L HA 0.661 5.001 4.340 -0.000 0.000 0.269 128 L C -0.370 176.562 176.870 0.103 0.000 1.010 128 L CA -0.957 53.955 54.840 0.120 0.000 0.818 128 L CB 2.043 44.172 42.059 0.116 0.000 1.306 128 L HN 0.557 nan 8.230 nan 0.000 0.430 133 P HA -0.056 nan 4.420 nan 0.000 0.221 133 P C 0.917 178.222 177.300 0.009 0.000 1.150 133 P CA 0.568 63.675 63.100 0.012 0.000 0.800 133 P CB 0.342 32.048 31.700 0.009 0.000 0.787 134 R N -0.362 120.141 120.500 0.005 0.000 2.193 134 R HA 0.160 4.500 4.340 -0.000 0.000 0.213 134 R C 1.006 177.309 176.300 0.004 0.000 1.055 134 R CA 0.485 56.587 56.100 0.002 0.000 0.995 134 R CB -0.208 30.090 30.300 -0.002 0.000 0.893 134 R HN 0.171 nan 8.270 nan 0.000 0.459 135 S N 0.501 116.205 115.700 0.007 0.000 2.722 135 S HA 0.093 4.562 4.470 -0.000 0.000 0.292 135 S C 1.063 175.672 174.600 0.016 0.000 1.135 135 S CA -0.832 57.374 58.200 0.010 0.000 1.003 135 S CB 1.907 65.113 63.200 0.009 0.000 1.067 135 S HN 0.232 nan 8.310 nan 0.000 0.546 136 Q N 1.028 120.839 119.800 0.018 0.000 1.984 136 Q HA 0.073 4.412 4.340 -0.000 0.000 0.196 136 Q C -0.269 175.747 176.000 0.028 0.000 0.975 136 Q CA 1.157 56.972 55.803 0.021 0.000 0.827 136 Q CB -0.109 28.640 28.738 0.019 0.000 0.894 136 Q HN 0.496 nan 8.270 nan 0.000 0.438 137 D N 0.810 121.229 120.400 0.032 0.000 2.540 137 D HA 0.087 4.727 4.640 -0.000 0.000 0.229 137 D C -0.536 175.796 176.300 0.054 0.000 1.250 137 D CA 0.163 54.188 54.000 0.042 0.000 0.817 137 D CB 0.935 41.759 40.800 0.040 0.000 1.060 137 D HN 0.269 nan 8.370 nan 0.000 0.508 138 S N 1.245 116.974 115.700 0.049 0.000 2.443 138 S HA 0.319 4.789 4.470 -0.000 0.000 0.284 138 S C 0.547 175.193 174.600 0.076 0.000 1.206 138 S CA -0.341 57.895 58.200 0.060 0.000 1.074 138 S CB 0.537 63.760 63.200 0.039 0.000 0.963 138 S HN 0.135 nan 8.310 nan 0.000 0.501 139 T N 1.508 116.128 114.554 0.110 0.000 2.942 139 T HA 0.792 5.142 4.350 -0.000 0.000 0.289 139 T C -0.651 174.160 174.700 0.186 0.000 1.044 139 T CA -0.973 61.208 62.100 0.134 0.000 1.023 139 T CB 1.390 70.342 68.868 0.140 0.000 1.123 139 T HN 0.660 nan 8.240 nan 0.000 0.512 140 L N -0.026 121.317 121.223 0.201 0.000 2.424 140 L HA 0.756 5.096 4.340 -0.000 0.000 0.258 140 L C -1.487 175.552 176.870 0.282 0.000 0.995 140 L CA -0.385 54.613 54.840 0.264 0.000 0.821 140 L CB 2.128 44.317 42.059 0.216 0.000 1.383 140 L HN 1.069 nan 8.230 nan 0.000 0.410 141 c N 3.627 122.437 118.600 0.350 0.000 2.408 141 c HA 0.776 5.346 4.570 -0.000 0.000 0.321 141 c C -0.701 173.690 174.090 0.502 0.000 1.245 141 c CA -0.818 55.743 56.329 0.387 0.000 1.523 141 c CB 0.916 43.636 42.510 0.350 0.000 2.178 141 c HN 0.670 nan 8.230 nan 0.000 0.488 142 L N 3.619 125.105 121.223 0.438 0.000 2.376 142 L HA 0.705 5.045 4.340 -0.000 0.000 0.275 142 L C -1.215 175.784 176.870 0.215 0.000 0.987 142 L CA -0.235 54.827 54.840 0.370 0.000 0.828 142 L CB 0.866 43.114 42.059 0.314 0.000 1.249 142 L HN 0.621 nan 8.230 nan 0.000 0.409 143 F N 4.656 124.446 119.950 -0.266 0.000 2.385 143 F HA 0.743 5.270 4.527 -0.000 0.000 0.360 143 F C -0.133 175.679 175.800 0.020 0.000 1.122 143 F CA -0.096 57.576 58.000 -0.547 0.000 1.090 143 F CB 1.199 39.249 39.000 -1.583 0.000 1.150 143 F HN 0.632 nan 8.300 nan 0.000 0.472 144 T N 3.784 118.241 114.554 -0.162 0.000 2.841 144 T HA 0.315 4.665 4.350 -0.000 0.000 0.296 144 T C -0.931 173.686 174.700 -0.138 0.000 1.166 144 T CA -0.430 61.635 62.100 -0.058 0.000 1.007 144 T CB 1.014 69.923 68.868 0.069 0.000 1.253 144 T HN 0.594 nan 8.240 nan 0.000 0.511 145 D N 1.004 121.266 120.400 -0.231 0.000 2.800 145 D HA -0.138 4.502 4.640 -0.000 0.000 0.232 145 D C -0.315 175.865 176.300 -0.199 0.000 1.137 145 D CA 1.136 55.013 54.000 -0.205 0.000 0.718 145 D CB -1.485 39.279 40.800 -0.060 0.000 1.084 145 D HN 0.455 nan 8.370 nan 0.000 0.432 146 F N -0.749 118.991 119.950 -0.351 0.000 2.509 146 F HA 0.645 5.172 4.527 -0.000 0.000 0.334 146 F C 0.686 176.397 175.800 -0.148 0.000 1.060 146 F CA -1.477 56.347 58.000 -0.293 0.000 0.997 146 F CB 0.610 39.293 39.000 -0.529 0.000 1.271 146 F HN -0.327 nan 8.300 nan 0.000 0.488 147 D N 0.079 120.559 120.400 0.133 0.000 2.362 147 D HA 0.157 4.797 4.640 -0.000 0.000 0.242 147 D C 0.782 177.138 176.300 0.093 0.000 1.132 147 D CA 0.070 54.107 54.000 0.061 0.000 0.907 147 D CB 1.595 42.448 40.800 0.089 0.000 1.195 147 D HN 0.590 nan 8.370 nan 0.000 0.429 148 S N 1.191 116.899 115.700 0.013 0.000 2.515 148 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 148 S C 1.518 176.170 174.600 0.087 0.000 0.987 148 S CA 0.362 58.579 58.200 0.027 0.000 0.936 148 S CB 0.081 63.272 63.200 -0.014 0.000 0.766 148 S HN 0.467 nan 8.310 nan 0.000 0.528 149 Q N 0.821 120.676 119.800 0.091 0.000 2.212 149 Q HA 0.164 4.504 4.340 -0.000 0.000 0.199 149 Q C 1.054 177.117 176.000 0.106 0.000 0.950 149 Q CA 0.285 56.138 55.803 0.082 0.000 0.863 149 Q CB -0.383 28.390 28.738 0.058 0.000 0.944 149 Q HN 0.704 nan 8.270 nan 0.000 0.465 150 I N 0.212 120.871 120.570 0.149 0.000 2.634 150 I HA 0.156 4.326 4.170 -0.000 0.000 0.284 150 I C -0.142 176.061 176.117 0.144 0.000 1.124 150 I CA -0.543 60.840 61.300 0.138 0.000 1.417 150 I CB 0.432 38.523 38.000 0.152 0.000 1.396 150 I HN -0.208 nan 8.210 nan 0.000 0.571 151 N N 4.898 123.652 118.700 0.090 0.000 2.472 151 N HA 0.267 5.007 4.740 -0.000 0.000 0.277 151 N C -0.659 174.889 175.510 0.064 0.000 1.081 151 N CA -0.437 52.663 53.050 0.082 0.000 0.973 151 N CB 2.057 40.577 38.487 0.055 0.000 1.105 151 N HN 0.460 nan 8.380 nan 0.000 0.470 152 V N 4.458 124.428 119.914 0.093 0.000 2.455 152 V HA 0.186 4.306 4.120 -0.000 0.000 0.273 152 V C -1.731 174.412 176.094 0.081 0.000 1.045 152 V CA -1.215 61.142 62.300 0.096 0.000 0.976 152 V CB 0.638 32.560 31.823 0.166 0.000 0.993 152 V HN 0.543 nan 8.190 nan 0.000 0.475 153 P HA 0.289 nan 4.420 nan 0.000 0.271 153 P C -0.514 176.792 177.300 0.010 0.000 1.218 153 P CA -0.351 62.757 63.100 0.013 0.000 0.780 153 P CB 0.642 32.323 31.700 -0.031 0.000 0.901 154 K N 0.360 120.757 120.400 -0.006 0.000 2.118 154 K HA 0.386 4.706 4.320 -0.000 0.000 0.254 154 K C 0.369 176.938 176.600 -0.053 0.000 0.961 154 K CA -0.643 55.637 56.287 -0.013 0.000 0.876 154 K CB 1.083 33.587 32.500 0.005 0.000 1.077 154 K HN 0.360 nan 8.250 nan 0.000 0.440 155 T N 1.044 115.554 114.554 -0.074 0.000 2.926 155 T HA 0.089 4.439 4.350 -0.000 0.000 0.307 155 T C 0.920 175.553 174.700 -0.111 0.000 1.059 155 T CA 0.365 62.386 62.100 -0.132 0.000 1.122 155 T CB 0.354 69.092 68.868 -0.217 0.000 0.972 155 T HN 0.510 nan 8.240 nan 0.000 0.545 156 M N 1.767 121.290 119.600 -0.129 0.000 2.564 156 M HA 0.286 4.766 4.480 -0.000 0.000 0.254 156 M C 0.673 176.895 176.300 -0.129 0.000 1.299 156 M CA 0.181 55.419 55.300 -0.102 0.000 1.143 156 M CB 0.518 33.071 32.600 -0.078 0.000 1.427 156 M HN 0.571 nan 8.290 nan 0.000 0.538 157 E N 1.600 121.694 120.200 -0.177 0.000 2.231 157 E HA 0.228 4.578 4.350 -0.000 0.000 0.277 157 E C -0.287 176.121 176.600 -0.320 0.000 0.999 157 E CA -0.424 55.855 56.400 -0.203 0.000 0.827 157 E CB 1.432 31.023 29.700 -0.181 0.000 1.101 157 E HN 0.143 nan 8.360 nan 0.000 0.393 158 S N 1.126 116.670 115.700 -0.261 0.000 2.549 158 S HA 0.430 4.900 4.470 -0.000 0.000 0.279 158 S C 1.072 175.438 174.600 -0.390 0.000 1.321 158 S CA 0.041 58.062 58.200 -0.298 0.000 1.054 158 S CB 1.138 64.258 63.200 -0.133 0.000 0.899 158 S HN 0.872 nan 8.310 nan 0.000 0.497 159 G N 2.382 110.833 108.800 -0.582 0.000 2.358 159 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 159 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 159 G C 0.229 174.642 174.900 -0.812 0.000 1.073 159 G CA 0.014 44.841 45.100 -0.455 0.000 0.635 159 G HN 1.024 nan 8.290 nan 0.000 0.509 160 T N 1.741 115.711 114.554 -0.973 0.000 2.832 160 T HA 0.612 4.962 4.350 -0.000 0.000 0.296 160 T C -0.691 173.243 174.700 -1.277 0.000 0.968 160 T CA 0.396 61.927 62.100 -0.950 0.000 1.107 160 T CB 0.810 69.276 68.868 -0.670 0.000 0.916 160 T HN 0.295 nan 8.240 nan 0.000 0.517 161 F N 2.254 121.777 119.950 -0.712 0.000 2.561 161 F HA 0.577 5.103 4.527 -0.000 0.000 0.313 161 F C -0.218 175.132 175.800 -0.751 0.000 1.126 161 F CA -1.145 56.385 58.000 -0.785 0.000 0.918 161 F CB 1.373 39.721 39.000 -1.087 0.000 1.199 161 F HN 0.323 nan 8.300 nan 0.000 0.444 162 I N 2.026 122.457 120.570 -0.232 0.000 2.465 162 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 162 I C -0.030 176.100 176.117 0.021 0.000 1.014 162 I CA -0.783 60.456 61.300 -0.102 0.000 1.093 162 I CB 2.291 40.246 38.000 -0.074 0.000 1.267 162 I HN 0.638 nan 8.210 nan 0.000 0.431 163 T N 0.220 114.856 114.554 0.137 0.000 2.918 163 T HA 0.333 4.683 4.350 -0.000 0.000 0.283 163 T C -0.140 174.675 174.700 0.191 0.000 1.001 163 T CA -0.933 61.280 62.100 0.188 0.000 1.041 163 T CB 1.144 70.177 68.868 0.275 0.000 1.028 163 T HN 0.350 nan 8.240 nan 0.000 0.511 164 D N 1.285 121.783 120.400 0.164 0.000 2.357 164 D HA 0.156 4.796 4.640 -0.000 0.000 0.242 164 D C 0.485 176.900 176.300 0.192 0.000 1.153 164 D CA -0.256 53.840 54.000 0.160 0.000 0.918 164 D CB 0.713 41.587 40.800 0.123 0.000 1.181 164 D HN 0.721 nan 8.370 nan 0.000 0.435 165 K N -0.721 119.806 120.400 0.212 0.000 2.401 165 K HA 0.270 4.590 4.320 -0.000 0.000 0.278 165 K C -0.151 176.539 176.600 0.150 0.000 1.018 165 K CA -0.306 56.130 56.287 0.247 0.000 0.981 165 K CB 0.166 32.863 32.500 0.328 0.000 0.933 165 K HN 0.371 nan 8.250 nan 0.000 0.477 166 T N -1.227 113.398 114.554 0.118 0.000 2.907 166 T HA 0.433 4.782 4.350 -0.000 0.000 0.292 166 T C -0.495 174.206 174.700 0.002 0.000 1.043 166 T CA -1.069 61.069 62.100 0.063 0.000 1.003 166 T CB 1.589 70.502 68.868 0.075 0.000 1.084 166 T HN 0.327 nan 8.240 nan 0.000 0.483 167 V N 3.137 123.046 119.914 -0.009 0.000 2.370 167 V HA 0.548 4.667 4.120 -0.000 0.000 0.283 167 V C -0.217 175.861 176.094 -0.025 0.000 1.023 167 V CA -0.882 61.392 62.300 -0.043 0.000 0.857 167 V CB 0.549 32.348 31.823 -0.040 0.000 0.985 167 V HN 0.939 nan 8.190 nan 0.000 0.443 168 L N 1.852 123.052 121.223 -0.039 0.000 2.331 168 L HA 0.848 5.188 4.340 -0.000 0.000 0.275 168 L C -0.429 176.422 176.870 -0.032 0.000 1.022 168 L CA -0.166 54.659 54.840 -0.024 0.000 0.812 168 L CB 1.358 43.407 42.059 -0.017 0.000 1.257 168 L HN 0.417 nan 8.230 nan 0.000 0.435 169 D N 3.329 123.717 120.400 -0.019 0.000 2.462 169 D HA 0.326 4.966 4.640 -0.000 0.000 0.249 169 D C -0.635 175.655 176.300 -0.017 0.000 1.117 169 D CA -0.195 53.793 54.000 -0.020 0.000 0.900 169 D CB 0.714 41.507 40.800 -0.012 0.000 1.039 169 D HN 0.689 nan 8.370 nan 0.000 0.516 170 M N 4.230 123.817 119.600 -0.022 0.000 2.628 170 M HA -0.002 4.478 4.480 -0.000 0.000 0.326 170 M C 1.527 177.817 176.300 -0.016 0.000 1.613 170 M CA -0.190 55.099 55.300 -0.019 0.000 1.387 170 M CB 0.673 33.260 32.600 -0.022 0.000 1.761 170 M HN 0.082 nan 8.290 nan 0.000 0.459 171 K N 2.037 122.430 120.400 -0.012 0.000 2.059 171 K HA -0.109 4.211 4.320 -0.000 0.000 0.212 171 K C 0.793 177.386 176.600 -0.010 0.000 1.050 171 K CA 0.884 57.165 56.287 -0.010 0.000 0.927 171 K CB -0.585 31.911 32.500 -0.007 0.000 0.714 171 K HN 0.755 nan 8.250 nan 0.000 0.447 172 A N 3.728 126.542 122.820 -0.011 0.000 2.509 172 A HA 0.001 4.321 4.320 -0.000 0.000 0.282 172 A C 0.733 178.310 177.584 -0.012 0.000 1.159 172 A CA 0.522 52.553 52.037 -0.011 0.000 0.863 172 A CB -1.256 17.738 19.000 -0.011 0.000 1.029 172 A HN 0.476 nan 8.150 nan 0.000 0.542 173 M N 1.626 121.219 119.600 -0.011 0.000 3.574 173 M HA -0.188 4.291 4.480 -0.000 0.000 0.163 173 M C -0.280 176.011 176.300 -0.015 0.000 1.436 173 M CA 1.360 56.654 55.300 -0.012 0.000 0.948 173 M CB -2.498 30.096 32.600 -0.011 0.000 1.302 173 M HN 1.071 nan 8.290 nan 0.000 0.523 174 D N 2.696 123.087 120.400 -0.015 0.000 3.091 174 D HA -0.135 4.505 4.640 -0.000 0.000 0.215 174 D C -0.454 175.832 176.300 -0.024 0.000 1.214 174 D CA 1.591 55.580 54.000 -0.019 0.000 0.870 174 D CB -0.566 40.223 40.800 -0.018 0.000 0.874 174 D HN 0.892 nan 8.370 nan 0.000 0.393 175 S N 1.829 117.512 115.700 -0.027 0.000 2.062 175 S HA 0.346 4.815 4.470 -0.000 0.000 0.163 175 S C 0.013 174.586 174.600 -0.045 0.000 1.612 175 S CA -1.066 57.113 58.200 -0.034 0.000 1.251 175 S CB 0.675 63.858 63.200 -0.029 0.000 1.174 175 S HN 0.283 nan 8.310 nan 0.000 0.428 176 K N 1.795 122.163 120.400 -0.052 0.000 2.312 176 K HA 0.486 4.806 4.320 -0.000 0.000 0.287 176 K C -0.442 176.096 176.600 -0.103 0.000 1.062 176 K CA -0.044 56.203 56.287 -0.066 0.000 0.934 176 K CB 0.806 33.271 32.500 -0.059 0.000 1.027 176 K HN 0.373 nan 8.250 nan 0.000 0.478 177 S N 2.548 118.176 115.700 -0.121 0.000 2.532 177 S HA 0.323 4.793 4.470 -0.000 0.000 0.299 177 S C -0.593 173.851 174.600 -0.259 0.000 1.105 177 S CA -1.107 56.981 58.200 -0.186 0.000 1.018 177 S CB 1.053 64.172 63.200 -0.136 0.000 1.021 177 S HN 0.475 nan 8.310 nan 0.000 0.483 178 N N 1.514 119.926 118.700 -0.481 0.000 2.529 178 N HA 0.580 5.320 4.740 -0.000 0.000 0.278 178 N C -0.024 175.097 175.510 -0.648 0.000 1.146 178 N CA 0.013 52.651 53.050 -0.687 0.000 0.980 178 N CB 1.636 39.376 38.487 -1.246 0.000 1.124 178 N HN 0.827 nan 8.380 nan 0.000 0.458 179 G N -0.859 107.831 108.800 -0.184 0.000 2.746 179 G HA2 0.674 4.633 3.960 -0.000 0.000 0.297 179 G HA3 0.674 4.633 3.960 -0.000 0.000 0.297 179 G C -1.682 173.401 174.900 0.306 0.000 1.426 179 G CA -0.477 44.703 45.100 0.132 0.000 0.989 179 G HN 0.620 nan 8.290 nan 0.000 0.520 180 A N 1.245 124.281 122.820 0.359 0.000 2.393 180 A HA 0.852 5.172 4.320 -0.000 0.000 0.306 180 A C -0.891 176.943 177.584 0.418 0.000 1.050 180 A CA -0.587 51.676 52.037 0.377 0.000 0.724 180 A CB 1.207 20.460 19.000 0.421 0.000 1.248 180 A HN 0.701 nan 8.150 nan 0.000 0.424 181 I N 1.464 122.292 120.570 0.429 0.000 2.433 181 I HA 0.655 4.824 4.170 -0.000 0.000 0.292 181 I C 0.331 176.755 176.117 0.512 0.000 1.001 181 I CA -0.300 61.286 61.300 0.476 0.000 1.119 181 I CB 2.113 40.362 38.000 0.414 0.000 1.289 181 I HN 0.748 nan 8.210 nan 0.000 0.438 182 A N 6.074 129.202 122.820 0.513 0.000 2.422 182 A HA 0.850 5.170 4.320 -0.000 0.000 0.302 182 A C -1.734 176.110 177.584 0.434 0.000 1.041 182 A CA -0.468 51.740 52.037 0.286 0.000 0.708 182 A CB 1.002 19.987 19.000 -0.025 0.000 1.257 182 A HN 0.821 nan 8.150 nan 0.000 0.414 183 W N 1.101 122.502 121.300 0.169 0.000 3.107 183 W HA 0.838 5.497 4.660 -0.000 0.000 0.331 183 W C -0.528 175.985 176.519 -0.010 0.000 1.204 183 W CA -0.606 56.816 57.345 0.129 0.000 1.184 183 W CB 1.219 30.755 29.460 0.127 0.000 1.421 183 W HN 0.922 nan 8.180 nan 0.000 0.544 184 S N 0.154 115.838 115.700 -0.026 0.000 2.638 184 S HA 0.338 4.808 4.470 -0.000 0.000 0.274 184 S C 0.004 174.480 174.600 -0.206 0.000 1.157 184 S CA -0.260 57.673 58.200 -0.445 0.000 0.826 184 S CB 1.164 63.465 63.200 -1.499 0.000 1.139 184 S HN 0.751 nan 8.310 nan 0.000 0.474 185 N N 1.028 119.570 118.700 -0.263 0.000 2.414 185 N HA 0.038 4.778 4.740 -0.000 0.000 0.177 185 N C -0.128 175.297 175.510 -0.142 0.000 1.062 185 N CA 0.089 53.067 53.050 -0.119 0.000 0.890 185 N CB -0.331 38.116 38.487 -0.068 0.000 1.070 185 N HN 0.635 nan 8.380 nan 0.000 0.454 186 Q N 2.159 121.805 119.800 -0.256 0.000 2.580 186 Q HA 0.064 4.404 4.340 -0.000 0.000 0.232 186 Q C 0.181 176.159 176.000 -0.037 0.000 1.326 186 Q CA 0.169 55.882 55.803 -0.151 0.000 0.887 186 Q CB -0.361 28.269 28.738 -0.179 0.000 1.617 186 Q HN 0.296 nan 8.270 nan 0.000 0.554 187 T N -0.122 114.426 114.554 -0.009 0.000 4.458 187 T HA -0.327 4.023 4.350 -0.000 0.000 0.148 187 T C 0.537 175.283 174.700 0.077 0.000 1.722 187 T CA 1.546 63.664 62.100 0.030 0.000 0.995 187 T CB -0.773 68.109 68.868 0.024 0.000 1.125 187 T HN 0.567 nan 8.240 nan 0.000 0.424 188 S N 1.989 117.739 115.700 0.084 0.000 2.455 188 S HA 0.533 5.002 4.470 -0.000 0.000 0.278 188 S C -0.747 173.969 174.600 0.193 0.000 1.216 188 S CA -0.364 57.899 58.200 0.106 0.000 1.055 188 S CB -0.091 63.145 63.200 0.060 0.000 0.939 188 S HN 0.445 nan 8.310 nan 0.000 0.494 189 F N 3.623 123.565 119.950 -0.013 0.000 2.949 189 F HA 0.234 4.761 4.527 -0.000 0.000 0.376 189 F C 0.234 176.021 175.800 -0.021 0.000 1.205 189 F CA -0.827 57.156 58.000 -0.030 0.000 1.155 189 F CB 0.546 39.526 39.000 -0.032 0.000 1.495 189 F HN 0.508 nan 8.300 nan 0.000 0.551 190 T N 0.877 115.245 114.554 -0.310 0.000 2.853 190 T HA 0.071 4.421 4.350 -0.000 0.000 0.298 190 T C 1.391 175.840 174.700 -0.418 0.000 0.978 190 T CA -0.442 61.498 62.100 -0.267 0.000 1.152 190 T CB 0.748 69.501 68.868 -0.191 0.000 0.914 190 T HN 0.731 nan 8.240 nan 0.000 0.539 191 c N 2.202 120.679 118.600 -0.206 0.000 2.419 191 c HA -0.048 4.522 4.570 -0.000 0.000 0.281 191 c C 2.899 176.936 174.090 -0.088 0.000 1.336 191 c CA 0.200 56.456 56.329 -0.122 0.000 1.770 191 c CB -0.985 41.566 42.510 0.069 0.000 1.929 191 c HN 0.848 nan 8.230 nan 0.000 0.509 192 Q N 0.436 120.174 119.800 -0.105 0.000 2.230 192 Q HA -0.078 4.261 4.340 -0.000 0.000 0.202 192 Q C 1.157 177.068 176.000 -0.149 0.000 0.963 192 Q CA 1.168 56.919 55.803 -0.086 0.000 0.866 192 Q CB -0.410 28.278 28.738 -0.084 0.000 0.931 192 Q HN 0.670 nan 8.270 nan 0.000 0.452 193 D N -0.137 120.115 120.400 -0.246 0.000 2.339 193 D HA 0.098 4.737 4.640 -0.000 0.000 0.217 193 D C 1.662 177.748 176.300 -0.356 0.000 1.050 193 D CA 0.104 53.943 54.000 -0.268 0.000 0.856 193 D CB 0.342 40.989 40.800 -0.256 0.000 0.922 193 D HN 0.287 nan 8.370 nan 0.000 0.518 194 I N -0.690 119.583 120.570 -0.494 0.000 2.400 194 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 194 I C 1.070 176.834 176.117 -0.589 0.000 1.109 194 I CA 0.664 61.593 61.300 -0.619 0.000 1.425 194 I CB -0.114 37.357 38.000 -0.882 0.000 1.094 194 I HN -0.167 nan 8.210 nan 0.000 0.425 195 F N 1.921 121.701 119.950 -0.282 0.000 2.663 195 F HA 0.185 4.712 4.527 -0.000 0.000 0.299 195 F C 0.974 176.571 175.800 -0.339 0.000 1.143 195 F CA -0.231 57.551 58.000 -0.364 0.000 1.387 195 F CB -0.522 38.084 39.000 -0.658 0.000 1.019 195 F HN -0.207 nan 8.300 nan 0.000 0.523 196 K N 1.598 121.910 120.400 -0.146 0.000 2.355 196 K HA 0.127 4.447 4.320 -0.000 0.000 0.270 196 K C 0.307 176.849 176.600 -0.097 0.000 1.003 196 K CA 0.166 56.379 56.287 -0.124 0.000 0.957 196 K CB 0.290 32.719 32.500 -0.119 0.000 0.939 196 K HN 0.368 nan 8.250 nan 0.000 0.482 197 E N -0.575 119.578 120.200 -0.079 0.000 8.070 197 E HA -0.116 4.234 4.350 -0.000 0.000 0.467 197 E C -1.017 175.554 176.600 -0.048 0.000 0.799 197 E CA 0.349 56.716 56.400 -0.055 0.000 1.432 197 E CB -0.378 29.294 29.700 -0.047 0.000 0.984 197 E HN 0.688 nan 8.360 nan 0.000 0.262 198 T N 0.000 114.541 114.554 -0.021 0.000 3.816 198 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 198 T CA 0.000 62.100 62.100 0.000 0.000 1.349 198 T CB 0.000 68.876 68.868 0.013 0.000 0.612 198 T HN 0.000 nan 8.240 nan 0.000 0.658