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 2xdd_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFYTISSKYI EYLKEFDDKV PNSEDPTYQN PKAFIGIVLE IQGHKYLAPL DATA SEQUENCE TSPKKWHNNV KESSLSCFKL HENGVPENQL GLINLKFXIP IIEAEVSLLD DATA SEQUENCE LGNXPNTPYK RXLYKQLQFI RANSDKIASK SDTLRNLVLQ GKXQGTCNFS DATA SEQUENCE LLEEKYRDFG K 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.341 176.600 -0.431 0.000 0.988 2 K CA 0.000 56.073 56.287 -0.356 0.000 0.838 2 K CB 0.000 32.341 32.500 -0.265 0.000 1.064 3 F N 1.491 121.340 119.950 -0.168 0.000 2.411 3 F HA 0.440 4.967 4.527 -0.000 0.000 0.350 3 F C -0.186 175.481 175.800 -0.223 0.000 1.114 3 F CA -0.072 57.873 58.000 -0.092 0.000 1.135 3 F CB 0.487 39.435 39.000 -0.086 0.000 1.120 3 F HN 0.253 nan 8.300 nan 0.000 0.495 4 Y N -0.076 120.400 120.300 0.293 0.000 2.598 4 Y HA 0.608 5.158 4.550 -0.000 0.000 0.340 4 Y C 0.365 176.441 175.900 0.292 0.000 1.038 4 Y CA -1.014 57.219 58.100 0.221 0.000 1.100 4 Y CB 2.264 40.808 38.460 0.140 0.000 1.281 4 Y HN 0.588 nan 8.280 nan 0.000 0.488 5 T N -0.764 114.021 114.554 0.385 0.000 2.942 5 T HA 0.848 5.198 4.350 -0.000 0.000 0.289 5 T C -0.901 173.906 174.700 0.178 0.000 1.044 5 T CA -0.755 61.546 62.100 0.334 0.000 1.023 5 T CB 1.438 70.443 68.868 0.229 0.000 1.123 5 T HN 0.450 nan 8.240 nan 0.000 0.512 6 I N 1.826 122.462 120.570 0.110 0.000 2.545 6 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 6 I C 0.583 176.736 176.117 0.059 0.000 1.040 6 I CA -1.133 60.148 61.300 -0.032 0.000 1.068 6 I CB 2.420 40.273 38.000 -0.245 0.000 1.251 6 I HN 0.956 nan 8.210 nan 0.000 0.424 7 S N 3.045 118.767 115.700 0.036 0.000 2.558 7 S HA 0.032 4.502 4.470 -0.000 0.000 0.287 7 S C 0.934 175.607 174.600 0.122 0.000 1.321 7 S CA -0.385 57.864 58.200 0.081 0.000 1.048 7 S CB 0.973 64.215 63.200 0.070 0.000 0.844 7 S HN 0.667 nan 8.310 nan 0.000 0.512 8 S N 2.882 118.659 115.700 0.130 0.000 2.387 8 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 8 S C 1.837 176.528 174.600 0.153 0.000 1.026 8 S CA 1.105 59.384 58.200 0.133 0.000 0.972 8 S CB -0.343 62.925 63.200 0.115 0.000 0.814 8 S HN 0.865 nan 8.310 nan 0.000 0.477 9 K N 0.987 121.502 120.400 0.191 0.000 2.001 9 K HA -0.210 4.110 4.320 -0.000 0.000 0.214 9 K C 1.983 178.776 176.600 0.322 0.000 1.050 9 K CA 1.786 58.246 56.287 0.288 0.000 0.934 9 K CB -0.708 32.027 32.500 0.392 0.000 0.718 9 K HN 0.366 nan 8.250 nan 0.000 0.443 10 Y N 1.806 122.092 120.300 -0.023 0.000 2.333 10 Y HA -0.136 4.413 4.550 -0.000 0.000 0.290 10 Y C 1.912 177.787 175.900 -0.042 0.000 1.144 10 Y CA 1.017 58.901 58.100 -0.360 0.000 1.228 10 Y CB 0.096 38.166 38.460 -0.650 0.000 0.985 10 Y HN 0.011 nan 8.280 nan 0.000 0.542 11 I N 0.112 120.699 120.570 0.028 0.000 2.500 11 I HA -0.172 3.998 4.170 -0.000 0.000 0.252 11 I C 2.022 178.145 176.117 0.011 0.000 1.142 11 I CA 1.185 62.481 61.300 -0.007 0.000 1.451 11 I CB -1.005 37.049 38.000 0.091 0.000 1.093 11 I HN 0.342 nan 8.210 nan 0.000 0.430 12 E N 0.070 120.321 120.200 0.084 0.000 2.072 12 E HA -0.259 4.090 4.350 -0.000 0.000 0.191 12 E C 2.141 178.812 176.600 0.118 0.000 0.985 12 E CA 1.158 57.615 56.400 0.095 0.000 0.801 12 E CB -0.288 29.489 29.700 0.129 0.000 0.750 12 E HN 0.414 nan 8.360 nan 0.000 0.452 13 Y N 1.795 122.135 120.300 0.067 0.000 2.097 13 Y HA -0.224 4.325 4.550 -0.000 0.000 0.282 13 Y C 1.894 177.868 175.900 0.124 0.000 1.152 13 Y CA 1.480 59.665 58.100 0.142 0.000 1.136 13 Y CB -0.454 38.214 38.460 0.346 0.000 0.975 13 Y HN -0.058 nan 8.280 nan 0.000 0.498 14 L N 0.107 121.150 121.223 -0.300 0.000 2.187 14 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 14 L C 2.312 179.130 176.870 -0.086 0.000 1.100 14 L CA 1.672 56.341 54.840 -0.286 0.000 0.765 14 L CB -0.605 41.263 42.059 -0.318 0.000 0.904 14 L HN 0.194 nan 8.230 nan 0.000 0.437 15 K N 0.026 120.383 120.400 -0.072 0.000 2.362 15 K HA -0.131 4.189 4.320 -0.000 0.000 0.200 15 K C 1.839 178.384 176.600 -0.092 0.000 1.046 15 K CA 0.676 56.934 56.287 -0.048 0.000 0.952 15 K CB 0.049 32.535 32.500 -0.024 0.000 0.753 15 K HN 0.361 nan 8.250 nan 0.000 0.466 16 E N -0.523 119.575 120.200 -0.171 0.000 2.204 16 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 16 E C 0.991 177.291 176.600 -0.500 0.000 0.989 16 E CA 1.026 57.202 56.400 -0.373 0.000 0.824 16 E CB 0.083 29.448 29.700 -0.558 0.000 0.756 16 E HN 0.301 nan 8.360 nan 0.000 0.477 17 F N -0.464 119.400 119.950 -0.143 0.000 2.717 17 F HA 0.191 4.717 4.527 -0.000 0.000 0.297 17 F C 0.382 176.132 175.800 -0.084 0.000 1.113 17 F CA -0.152 57.779 58.000 -0.115 0.000 1.319 17 F CB 0.957 39.861 39.000 -0.159 0.000 1.097 17 F HN -0.222 nan 8.300 nan 0.000 0.595 18 D N -0.251 120.189 120.400 0.067 0.000 2.354 18 D HA 0.088 4.727 4.640 -0.000 0.000 0.230 18 D C -0.201 176.102 176.300 0.005 0.000 1.361 18 D CA -0.344 53.677 54.000 0.034 0.000 0.992 18 D CB 0.613 41.438 40.800 0.041 0.000 1.409 18 D HN 0.110 nan 8.370 nan 0.000 0.573 19 D N 1.905 122.299 120.400 -0.009 0.000 2.309 19 D HA -0.165 4.475 4.640 -0.000 0.000 0.212 19 D C 1.423 177.704 176.300 -0.031 0.000 0.968 19 D CA 0.692 54.678 54.000 -0.023 0.000 0.882 19 D CB 0.289 41.073 40.800 -0.027 0.000 0.918 19 D HN 0.119 nan 8.370 nan 0.000 0.503 20 K N 0.328 120.726 120.400 -0.003 0.000 2.209 20 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 20 K C 0.134 176.709 176.600 -0.043 0.000 1.048 20 K CA 0.051 56.341 56.287 0.005 0.000 0.940 20 K CB -0.353 32.237 32.500 0.150 0.000 0.729 20 K HN 0.093 nan 8.250 nan 0.000 0.451 21 V N 3.958 123.883 119.914 0.019 0.000 2.625 21 V HA -0.057 4.062 4.120 -0.000 0.000 0.305 21 V C -2.094 174.005 176.094 0.007 0.000 1.055 21 V CA -0.879 61.450 62.300 0.049 0.000 1.209 21 V CB 0.094 31.935 31.823 0.030 0.000 0.877 21 V HN 0.234 nan 8.190 nan 0.000 0.489 22 P HA 0.038 nan 4.420 nan 0.000 0.265 22 P C -0.415 176.953 177.300 0.113 0.000 1.193 22 P CA -0.298 62.829 63.100 0.044 0.000 0.765 22 P CB 0.356 32.168 31.700 0.188 0.000 0.823 23 N N 1.155 119.901 118.700 0.076 0.000 2.412 23 N HA -0.031 4.709 4.740 -0.000 0.000 0.258 23 N C 1.357 177.004 175.510 0.228 0.000 1.236 23 N CA 0.335 53.454 53.050 0.115 0.000 0.882 23 N CB 0.327 38.860 38.487 0.076 0.000 1.066 23 N HN 0.396 nan 8.380 nan 0.000 0.465 24 S N 1.975 117.802 115.700 0.212 0.000 2.427 24 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 24 S C 0.116 174.881 174.600 0.275 0.000 1.047 24 S CA 0.581 58.945 58.200 0.273 0.000 0.953 24 S CB 0.268 63.600 63.200 0.221 0.000 0.824 24 S HN 0.612 nan 8.310 nan 0.000 0.502 25 E N 0.826 121.112 120.200 0.144 0.000 2.248 25 E HA 0.476 4.825 4.350 -0.000 0.000 0.267 25 E C -1.871 174.609 176.600 -0.200 0.000 0.877 25 E CA -0.609 55.824 56.400 0.056 0.000 0.759 25 E CB 1.760 31.493 29.700 0.054 0.000 1.182 25 E HN 0.167 nan 8.360 nan 0.000 0.418 26 D N 2.984 123.116 120.400 -0.447 0.000 2.990 26 D HA 0.215 4.855 4.640 -0.000 0.000 0.227 26 D C -2.176 173.902 176.300 -0.370 0.000 1.249 26 D CA -2.123 51.482 54.000 -0.658 0.000 0.891 26 D CB 2.090 41.981 40.800 -1.516 0.000 1.647 26 D HN 0.039 nan 8.370 nan 0.000 0.530 27 P HA -0.130 nan 4.420 nan 0.000 0.218 27 P C 1.066 178.329 177.300 -0.061 0.000 1.150 27 P CA 1.327 64.368 63.100 -0.098 0.000 0.841 27 P CB 0.287 31.939 31.700 -0.080 0.000 0.784 28 T N -2.665 111.838 114.554 -0.086 0.000 3.107 28 T HA 0.023 4.373 4.350 -0.000 0.000 0.249 28 T C 0.067 174.873 174.700 0.177 0.000 1.096 28 T CA -0.216 61.897 62.100 0.021 0.000 1.012 28 T CB -0.605 68.276 68.868 0.022 0.000 0.977 28 T HN -0.182 nan 8.240 nan 0.000 0.527 29 Y N 3.225 123.510 120.300 -0.025 0.000 2.504 29 Y HA 0.366 4.916 4.550 -0.000 0.000 0.351 29 Y C 1.515 177.378 175.900 -0.061 0.000 0.988 29 Y CA -1.640 56.437 58.100 -0.038 0.000 1.239 29 Y CB 0.290 38.735 38.460 -0.025 0.000 1.128 29 Y HN 0.328 nan 8.280 nan 0.000 0.525 30 Q N 2.270 122.098 119.800 0.046 0.000 1.891 30 Q HA -0.136 4.204 4.340 -0.000 0.000 0.214 30 Q C 0.281 176.213 176.000 -0.113 0.000 0.995 30 Q CA 1.109 56.879 55.803 -0.056 0.000 0.866 30 Q CB -0.018 28.651 28.738 -0.116 0.000 0.931 30 Q HN 0.627 nan 8.270 nan 0.000 0.422 31 N N 1.407 119.954 118.700 -0.254 0.000 2.379 31 N HA 0.234 4.973 4.740 -0.000 0.000 0.260 31 N C -2.321 173.108 175.510 -0.135 0.000 1.254 31 N CA -0.954 51.927 53.050 -0.282 0.000 0.958 31 N CB -0.014 38.092 38.487 -0.635 0.000 1.208 31 N HN 0.119 nan 8.380 nan 0.000 0.532 32 P HA 0.084 nan 4.420 nan 0.000 0.272 32 P C -0.487 176.802 177.300 -0.018 0.000 1.230 32 P CA -0.128 62.992 63.100 0.033 0.000 0.788 32 P CB 0.768 32.512 31.700 0.074 0.000 0.949 33 K N 1.098 121.508 120.400 0.017 0.000 2.412 33 K HA 0.398 4.717 4.320 -0.000 0.000 0.281 33 K C -0.353 176.260 176.600 0.023 0.000 1.027 33 K CA -0.144 56.089 56.287 -0.090 0.000 0.989 33 K CB -0.072 32.414 32.500 -0.023 0.000 0.935 33 K HN 0.550 nan 8.250 nan 0.000 0.475 34 A N 4.316 127.091 122.820 -0.075 0.000 2.340 34 A HA 0.711 5.031 4.320 -0.000 0.000 0.331 34 A C -1.298 176.269 177.584 -0.029 0.000 1.140 34 A CA -0.730 51.369 52.037 0.103 0.000 0.801 34 A CB 0.488 19.572 19.000 0.140 0.000 1.234 34 A HN 0.648 nan 8.150 nan 0.000 0.469 35 F N 0.476 120.582 119.950 0.259 0.000 2.561 35 F HA 0.573 5.099 4.527 -0.000 0.000 0.321 35 F C 0.009 175.974 175.800 0.276 0.000 1.065 35 F CA -0.726 57.421 58.000 0.245 0.000 0.934 35 F CB 1.836 40.959 39.000 0.206 0.000 1.215 35 F HN 0.405 nan 8.300 nan 0.000 0.471 36 I N 1.271 122.054 120.570 0.356 0.000 2.440 36 I HA 0.442 4.611 4.170 -0.000 0.000 0.294 36 I C 0.440 176.679 176.117 0.204 0.000 0.995 36 I CA -0.381 61.029 61.300 0.184 0.000 1.306 36 I CB 1.341 39.384 38.000 0.072 0.000 1.407 36 I HN 0.599 nan 8.210 nan 0.000 0.501 37 G N 8.049 116.949 108.800 0.167 0.000 2.663 37 G HA2 0.464 4.423 3.960 -0.000 0.000 0.320 37 G HA3 0.464 4.423 3.960 -0.000 0.000 0.320 37 G C -0.052 174.913 174.900 0.108 0.000 0.937 37 G CA -0.239 45.036 45.100 0.293 0.000 1.332 37 G HN 0.636 nan 8.290 nan 0.000 0.461 38 I N 1.710 122.298 120.570 0.030 0.000 6.963 38 I HA -0.225 3.945 4.170 -0.000 0.000 0.126 38 I C 1.511 177.629 176.117 0.000 0.000 1.830 38 I CA 0.576 61.878 61.300 0.003 0.000 2.046 38 I CB -2.461 35.534 38.000 -0.009 0.000 3.568 38 I HN 0.405 nan 8.210 nan 0.000 0.172 39 V N 0.819 120.740 119.914 0.011 0.000 2.594 39 V HA 0.070 4.190 4.120 -0.000 0.000 0.253 39 V C 1.088 177.151 176.094 -0.052 0.000 1.069 39 V CA 1.218 63.499 62.300 -0.032 0.000 1.082 39 V CB 0.120 31.932 31.823 -0.019 0.000 0.680 39 V HN 0.593 nan 8.190 nan 0.000 0.469 40 L N 0.319 121.537 121.223 -0.008 0.000 2.543 40 L HA 0.573 4.913 4.340 -0.000 0.000 0.265 40 L C -1.332 175.575 176.870 0.061 0.000 0.945 40 L CA -0.316 54.511 54.840 -0.021 0.000 0.869 40 L CB 2.554 44.534 42.059 -0.132 0.000 1.294 40 L HN 0.258 nan 8.230 nan 0.000 0.405 41 E N 5.350 125.567 120.200 0.028 0.000 2.216 41 E HA 0.634 4.984 4.350 -0.000 0.000 0.260 41 E C -1.709 174.910 176.600 0.032 0.000 0.880 41 E CA -0.381 56.045 56.400 0.044 0.000 0.765 41 E CB 2.161 31.867 29.700 0.010 0.000 1.174 41 E HN 0.564 nan 8.360 nan 0.000 0.417 42 I N 3.100 123.710 120.570 0.066 0.000 2.842 42 I HA 0.076 4.245 4.170 -0.000 0.000 0.297 42 I C -0.808 175.322 176.117 0.021 0.000 1.380 42 I CA -0.438 60.886 61.300 0.040 0.000 1.018 42 I CB 1.755 39.781 38.000 0.043 0.000 1.311 42 I HN 0.652 nan 8.210 nan 0.000 0.439 43 Q N 4.573 124.353 119.800 -0.035 0.000 2.385 43 Q HA -0.240 4.100 4.340 -0.000 0.000 0.311 43 Q C 0.804 176.607 176.000 -0.327 0.000 1.259 43 Q CA 1.022 56.748 55.803 -0.128 0.000 0.921 43 Q CB -2.298 26.395 28.738 -0.076 0.000 1.209 43 Q HN 1.442 nan 8.270 nan 0.000 0.473 44 G N 0.097 108.781 108.800 -0.192 0.000 2.179 44 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 44 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 44 G C -0.203 174.587 174.900 -0.184 0.000 1.010 44 G CA 0.568 45.559 45.100 -0.180 0.000 0.736 44 G HN 0.664 nan 8.290 nan 0.000 0.513 45 H N 0.127 119.219 119.070 0.037 0.000 2.476 45 H HA 0.448 5.004 4.556 -0.000 0.000 0.328 45 H C 0.259 175.549 175.328 -0.063 0.000 1.073 45 H CA -0.398 55.640 56.048 -0.017 0.000 1.229 45 H CB 1.258 31.008 29.762 -0.019 0.000 1.432 45 H HN 0.236 nan 8.280 nan 0.000 0.477 46 K N 3.711 124.094 120.400 -0.030 0.000 2.293 46 K HA 0.262 4.582 4.320 -0.000 0.000 0.267 46 K C -0.818 175.654 176.600 -0.213 0.000 1.010 46 K CA -0.454 55.788 56.287 -0.075 0.000 0.875 46 K CB 1.154 33.601 32.500 -0.088 0.000 1.106 46 K HN 0.416 nan 8.250 nan 0.000 0.450 47 Y N 2.421 122.654 120.300 -0.110 0.000 2.361 47 Y HA 0.380 4.930 4.550 -0.000 0.000 0.332 47 Y C 0.100 175.947 175.900 -0.090 0.000 1.101 47 Y CA -0.686 57.342 58.100 -0.121 0.000 1.137 47 Y CB 1.146 39.526 38.460 -0.132 0.000 1.207 47 Y HN 0.219 nan 8.280 nan 0.000 0.463 48 L N 3.031 124.315 121.223 0.102 0.000 2.365 48 L HA 0.797 5.136 4.340 -0.000 0.000 0.273 48 L C -0.544 176.520 176.870 0.323 0.000 1.000 48 L CA -1.141 53.780 54.840 0.135 0.000 0.819 48 L CB 1.861 43.913 42.059 -0.012 0.000 1.284 48 L HN 0.661 nan 8.230 nan 0.000 0.418 49 A N 4.205 127.234 122.820 0.349 0.000 2.325 49 A HA 0.856 5.176 4.320 -0.000 0.000 0.333 49 A C -2.559 175.248 177.584 0.371 0.000 1.155 49 A CA -1.651 50.601 52.037 0.357 0.000 0.814 49 A CB 1.022 20.148 19.000 0.210 0.000 1.206 49 A HN 0.393 nan 8.150 nan 0.000 0.482 50 P HA 0.234 nan 4.420 nan 0.000 0.276 50 P C -0.725 176.539 177.300 -0.061 0.000 1.230 50 P CA -0.202 62.770 63.100 -0.214 0.000 0.776 50 P CB 0.728 32.382 31.700 -0.076 0.000 0.888 51 L N 2.912 124.055 121.223 -0.132 0.000 2.418 51 L HA 0.538 4.878 4.340 -0.000 0.000 0.265 51 L C 0.967 177.822 176.870 -0.025 0.000 1.143 51 L CA 0.572 55.408 54.840 -0.006 0.000 0.809 51 L CB 0.498 42.580 42.059 0.039 0.000 1.124 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 T N 1.104 115.680 114.554 0.038 0.000 3.105 52 T HA 0.436 4.786 4.350 -0.000 0.000 0.321 52 T C -0.487 174.258 174.700 0.076 0.000 1.135 52 T CA -0.489 61.641 62.100 0.051 0.000 1.053 52 T CB 0.754 69.699 68.868 0.128 0.000 1.133 52 T HN 0.753 nan 8.240 nan 0.000 0.463 53 S N 5.007 120.721 115.700 0.024 0.000 2.593 53 S HA 0.570 5.040 4.470 -0.000 0.000 0.269 53 S C -2.642 171.924 174.600 -0.056 0.000 1.334 53 S CA -1.071 57.127 58.200 -0.003 0.000 1.015 53 S CB 0.045 63.226 63.200 -0.031 0.000 0.912 53 S HN 0.578 nan 8.310 nan 0.000 0.541 54 P HA 0.252 nan 4.420 nan 0.000 0.262 54 P C -0.628 176.315 177.300 -0.594 0.000 1.182 54 P CA 0.141 63.025 63.100 -0.359 0.000 0.761 54 P CB 0.252 31.827 31.700 -0.208 0.000 0.795 55 K N 2.258 121.877 120.400 -1.302 0.000 2.306 55 K HA 0.309 4.629 4.320 -0.000 0.000 0.236 55 K C 1.202 177.337 176.600 -0.775 0.000 1.013 55 K CA -0.700 55.023 56.287 -0.940 0.000 0.857 55 K CB 0.737 32.642 32.500 -0.992 0.000 1.214 55 K HN 0.023 nan 8.250 nan 0.000 0.449 56 K N 0.689 120.868 120.400 -0.369 0.000 2.057 56 K HA -0.124 4.195 4.320 -0.000 0.000 0.207 56 K C 1.380 177.929 176.600 -0.085 0.000 1.049 56 K CA 1.577 57.769 56.287 -0.158 0.000 0.931 56 K CB -0.334 32.160 32.500 -0.009 0.000 0.714 56 K HN 0.732 nan 8.250 nan 0.000 0.440 57 W N 1.135 122.448 121.300 0.022 0.000 2.961 57 W HA 0.049 4.709 4.660 -0.000 0.000 0.240 57 W C 0.363 176.999 176.519 0.194 0.000 1.305 57 W CA 0.179 57.583 57.345 0.099 0.000 1.465 57 W CB -1.048 28.478 29.460 0.109 0.000 1.135 57 W HN 0.228 nan 8.180 nan 0.000 0.688 58 H N 1.015 119.814 119.070 -0.451 0.000 2.546 58 H HA -0.063 4.493 4.556 -0.000 0.000 0.277 58 H C 1.180 176.448 175.328 -0.099 0.000 1.004 58 H CA 0.998 56.817 56.048 -0.382 0.000 1.231 58 H CB 0.113 29.570 29.762 -0.509 0.000 1.382 58 H HN 0.190 nan 8.280 nan 0.000 0.580 59 N N 0.490 119.235 118.700 0.075 0.000 2.331 59 N HA -0.097 4.642 4.740 -0.000 0.000 0.180 59 N C 1.147 176.704 175.510 0.079 0.000 1.019 59 N CA 0.838 53.918 53.050 0.050 0.000 0.881 59 N CB -0.033 38.469 38.487 0.026 0.000 0.972 59 N HN 0.461 nan 8.380 nan 0.000 0.435 60 N N -0.625 118.160 118.700 0.143 0.000 2.416 60 N HA 0.038 4.778 4.740 -0.000 0.000 0.177 60 N C -0.450 175.139 175.510 0.131 0.000 1.036 60 N CA 0.004 53.135 53.050 0.134 0.000 0.901 60 N CB 0.511 39.096 38.487 0.164 0.000 0.976 60 N HN -0.082 nan 8.380 nan 0.000 0.444 61 V N 4.183 124.203 119.914 0.175 0.000 2.409 61 V HA -0.033 4.087 4.120 -0.000 0.000 0.270 61 V C 0.436 176.565 176.094 0.059 0.000 1.019 61 V CA 0.068 62.450 62.300 0.137 0.000 1.066 61 V CB -0.318 31.612 31.823 0.179 0.000 1.021 61 V HN 0.215 nan 8.190 nan 0.000 0.476 62 K N 3.749 124.176 120.400 0.044 0.000 2.126 62 K HA 0.303 4.623 4.320 -0.000 0.000 0.257 62 K C 0.817 177.420 176.600 0.005 0.000 1.007 62 K CA -0.617 55.682 56.287 0.019 0.000 0.928 62 K CB 1.508 34.020 32.500 0.020 0.000 1.013 62 K HN 0.341 nan 8.250 nan 0.000 0.473 63 E N 1.324 121.519 120.200 -0.008 0.000 2.118 63 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 63 E C 1.859 178.463 176.600 0.006 0.000 0.992 63 E CA 2.128 58.513 56.400 -0.024 0.000 0.804 63 E CB -0.230 29.458 29.700 -0.020 0.000 0.741 63 E HN 0.745 nan 8.360 nan 0.000 0.458 64 S N -0.607 115.104 115.700 0.018 0.000 2.442 64 S HA -0.085 4.384 4.470 -0.000 0.000 0.236 64 S C 1.264 175.884 174.600 0.034 0.000 1.007 64 S CA 0.622 58.840 58.200 0.030 0.000 0.965 64 S CB -0.474 62.740 63.200 0.023 0.000 0.773 64 S HN 0.185 nan 8.310 nan 0.000 0.504 65 S N 0.373 116.091 115.700 0.030 0.000 2.558 65 S HA 0.191 4.660 4.470 -0.000 0.000 0.288 65 S C 0.786 175.411 174.600 0.043 0.000 1.318 65 S CA -0.635 57.584 58.200 0.031 0.000 1.056 65 S CB 0.396 63.616 63.200 0.033 0.000 0.853 65 S HN 0.322 nan 8.310 nan 0.000 0.505 66 L N 4.822 126.064 121.223 0.031 0.000 2.446 66 L HA 0.161 4.501 4.340 -0.000 0.000 0.219 66 L C 2.509 179.396 176.870 0.027 0.000 1.116 66 L CA 1.159 56.020 54.840 0.034 0.000 0.844 66 L CB -1.132 40.938 42.059 0.018 0.000 0.970 66 L HN 0.734 nan 8.230 nan 0.000 0.457 67 S N -1.271 114.435 115.700 0.010 0.000 2.356 67 S HA -0.085 4.385 4.470 -0.000 0.000 0.223 67 S C 0.819 175.430 174.600 0.018 0.000 1.032 67 S CA 1.034 59.221 58.200 -0.021 0.000 1.005 67 S CB -0.112 63.070 63.200 -0.029 0.000 0.867 67 S HN 0.504 nan 8.310 nan 0.000 0.449 68 C N 0.096 119.434 119.300 0.063 0.000 2.898 68 C HA 0.696 5.156 4.460 -0.000 0.000 0.304 68 C C -0.703 174.372 174.990 0.143 0.000 1.237 68 C CA -1.420 57.653 59.018 0.091 0.000 1.529 68 C CB 0.553 28.321 27.740 0.046 0.000 2.021 68 C HN 0.415 nan 8.230 nan 0.000 0.474 69 F N 2.520 122.490 119.950 0.033 0.000 2.332 69 F HA 0.413 4.939 4.527 -0.000 0.000 0.368 69 F C 0.460 176.305 175.800 0.075 0.000 1.110 69 F CA -0.358 57.676 58.000 0.057 0.000 1.087 69 F CB 0.501 39.535 39.000 0.057 0.000 1.235 69 F HN 0.531 nan 8.300 nan 0.000 0.470 70 K N 5.999 126.202 120.400 -0.329 0.000 2.416 70 K HA 0.222 4.542 4.320 -0.000 0.000 0.283 70 K C -0.756 175.747 176.600 -0.161 0.000 1.037 70 K CA -0.436 55.728 56.287 -0.204 0.000 0.995 70 K CB 0.593 32.985 32.500 -0.180 0.000 0.938 70 K HN 0.380 nan 8.250 nan 0.000 0.475 71 L N 3.254 124.456 121.223 -0.035 0.000 2.399 71 L HA 0.413 4.753 4.340 -0.000 0.000 0.265 71 L C 0.016 176.685 176.870 -0.334 0.000 1.089 71 L CA -0.140 54.626 54.840 -0.123 0.000 0.802 71 L CB 0.614 42.698 42.059 0.042 0.000 1.180 71 L HN 0.850 nan 8.230 nan 0.000 0.454 72 H N -1.800 116.786 119.070 -0.807 0.000 2.984 72 H HA 0.298 4.854 4.556 -0.000 0.000 0.298 72 H C -0.872 174.077 175.328 -0.631 0.000 1.378 72 H CA -0.868 54.842 56.048 -0.562 0.000 1.241 72 H CB 0.427 29.930 29.762 -0.432 0.000 1.894 72 H HN 0.552 nan 8.280 nan 0.000 0.511 73 E N 1.062 121.196 120.200 -0.110 0.000 2.437 73 E HA -0.043 4.307 4.350 -0.000 0.000 0.263 73 E C -0.374 176.241 176.600 0.025 0.000 1.030 73 E CA -0.290 56.086 56.400 -0.040 0.000 0.934 73 E CB 0.404 30.123 29.700 0.032 0.000 0.943 73 E HN 0.552 nan 8.360 nan 0.000 0.444 74 N N 2.507 121.261 118.700 0.089 0.000 2.417 74 N HA -0.056 4.684 4.740 -0.000 0.000 0.272 74 N C 0.683 176.296 175.510 0.171 0.000 1.304 74 N CA 0.977 54.142 53.050 0.191 0.000 0.906 74 N CB 0.513 39.108 38.487 0.180 0.000 1.135 74 N HN 0.803 nan 8.380 nan 0.000 0.483 75 G N 1.472 110.410 108.800 0.230 0.000 2.184 75 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.264 75 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.264 75 G C 0.151 175.115 174.900 0.108 0.000 0.975 75 G CA 0.034 45.229 45.100 0.160 0.000 0.642 75 G HN 0.488 nan 8.290 nan 0.000 0.536 76 V N 1.391 121.379 119.914 0.123 0.000 2.225 76 V HA 0.281 4.401 4.120 -0.000 0.000 0.264 76 V C -0.812 175.250 176.094 -0.053 0.000 1.067 76 V CA -0.509 61.813 62.300 0.035 0.000 0.903 76 V CB 1.446 33.291 31.823 0.036 0.000 1.136 76 V HN 0.062 nan 8.190 nan 0.000 0.456 77 P HA -0.162 nan 4.420 nan 0.000 0.218 77 P C 1.589 178.668 177.300 -0.368 0.000 1.149 77 P CA 0.944 63.671 63.100 -0.623 0.000 0.817 77 P CB 0.282 31.730 31.700 -0.420 0.000 0.785 78 E N -0.669 119.417 120.200 -0.190 0.000 2.478 78 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 78 E C 0.420 176.961 176.600 -0.098 0.000 1.046 78 E CA 0.701 57.025 56.400 -0.127 0.000 0.870 78 E CB -0.981 28.669 29.700 -0.083 0.000 0.818 78 E HN 0.103 nan 8.360 nan 0.000 0.527 79 N N 2.464 121.111 118.700 -0.088 0.000 3.298 79 N HA -0.014 4.726 4.740 -0.000 0.000 0.292 79 N C -0.597 174.889 175.510 -0.040 0.000 1.271 79 N CA -0.141 52.880 53.050 -0.047 0.000 1.184 79 N CB 0.016 38.493 38.487 -0.018 0.000 1.452 79 N HN 0.042 nan 8.380 nan 0.000 0.534 80 Q N 1.052 120.818 119.800 -0.058 0.000 2.315 80 Q HA -0.010 4.330 4.340 -0.000 0.000 0.289 80 Q C 0.170 176.148 176.000 -0.036 0.000 1.044 80 Q CA 0.209 55.984 55.803 -0.046 0.000 0.920 80 Q CB 1.128 29.831 28.738 -0.057 0.000 1.214 80 Q HN 0.381 nan 8.270 nan 0.000 0.392 81 L N 1.769 122.970 121.223 -0.037 0.000 3.202 81 L HA 0.266 4.606 4.340 -0.000 0.000 0.278 81 L C 0.734 177.600 176.870 -0.005 0.000 1.268 81 L CA 0.823 55.643 54.840 -0.033 0.000 1.034 81 L CB -0.060 41.964 42.059 -0.058 0.000 1.407 81 L HN 0.892 nan 8.230 nan 0.000 0.581 82 G N 0.405 109.211 108.800 0.010 0.000 2.693 82 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.226 82 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.226 82 G C -0.886 174.037 174.900 0.039 0.000 1.354 82 G CA -0.144 44.989 45.100 0.054 0.000 0.873 82 G HN 0.418 nan 8.290 nan 0.000 0.562 83 L N -2.917 118.326 121.223 0.034 0.000 2.409 83 L HA 0.872 5.212 4.340 -0.000 0.000 0.255 83 L C 0.131 177.057 176.870 0.093 0.000 1.027 83 L CA -1.460 53.393 54.840 0.021 0.000 0.834 83 L CB 1.458 43.436 42.059 -0.135 0.000 1.426 83 L HN 0.741 nan 8.230 nan 0.000 0.411 84 I N 1.796 122.463 120.570 0.163 0.000 2.352 84 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 84 I C -0.141 176.072 176.117 0.161 0.000 1.036 84 I CA -0.089 61.318 61.300 0.177 0.000 1.336 84 I CB 0.716 38.848 38.000 0.220 0.000 1.407 84 I HN 0.601 nan 8.210 nan 0.000 0.497 85 N N 7.126 125.930 118.700 0.174 0.000 2.868 85 N HA 0.216 4.956 4.740 -0.000 0.000 0.252 85 N C 0.971 176.582 175.510 0.168 0.000 1.130 85 N CA -0.064 53.106 53.050 0.201 0.000 1.026 85 N CB 0.723 39.432 38.487 0.370 0.000 1.335 85 N HN 0.576 nan 8.380 nan 0.000 0.516 86 L N 1.775 123.062 121.223 0.105 0.000 2.131 86 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 86 L C 2.255 179.156 176.870 0.053 0.000 1.092 86 L CA 0.995 55.886 54.840 0.085 0.000 0.759 86 L CB -0.292 41.798 42.059 0.051 0.000 0.903 86 L HN 0.480 nan 8.230 nan 0.000 0.435 87 K N 0.221 120.542 120.400 -0.131 0.000 2.362 87 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 87 K C 0.371 176.692 176.600 -0.465 0.000 1.045 87 K CA 1.025 57.092 56.287 -0.367 0.000 0.936 87 K CB -0.292 31.815 32.500 -0.655 0.000 0.747 87 K HN 0.167 nan 8.250 nan 0.000 0.467 91 P HA 0.528 nan 4.420 nan 0.000 0.281 91 P C -1.023 175.918 177.300 -0.599 0.000 1.249 91 P CA -0.076 62.301 63.100 -1.205 0.000 0.810 91 P CB 1.499 32.123 31.700 -1.793 0.000 1.008 92 I N -1.081 119.227 120.570 -0.437 0.000 3.108 92 I HA 0.612 4.782 4.170 -0.000 0.000 0.312 92 I C -0.646 175.374 176.117 -0.162 0.000 1.095 92 I CA -1.372 59.767 61.300 -0.270 0.000 1.000 92 I CB 1.493 39.280 38.000 -0.355 0.000 1.229 92 I HN 0.114 nan 8.210 nan 0.000 0.454 93 I N 2.085 122.433 120.570 -0.369 0.000 2.382 93 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 93 I C 0.878 176.841 176.117 -0.257 0.000 1.002 93 I CA -0.357 60.803 61.300 -0.232 0.000 1.135 93 I CB 1.635 39.467 38.000 -0.280 0.000 1.288 93 I HN 0.754 nan 8.210 nan 0.000 0.448 94 E N 4.224 124.333 120.200 -0.152 0.000 2.236 94 E HA -0.305 4.045 4.350 -0.000 0.000 0.205 94 E C 1.871 178.403 176.600 -0.113 0.000 1.028 94 E CA 1.710 58.034 56.400 -0.127 0.000 0.827 94 E CB -0.001 29.660 29.700 -0.065 0.000 0.735 94 E HN 0.821 nan 8.360 nan 0.000 0.470 95 A N 0.650 123.403 122.820 -0.111 0.000 2.169 95 A HA -0.070 4.249 4.320 -0.000 0.000 0.212 95 A C 1.503 179.030 177.584 -0.095 0.000 1.153 95 A CA 0.616 52.612 52.037 -0.068 0.000 0.756 95 A CB 0.279 19.265 19.000 -0.025 0.000 0.813 95 A HN -0.004 nan 8.150 nan 0.000 0.471 96 E N -0.882 119.184 120.200 -0.222 0.000 2.583 96 E HA 0.252 4.601 4.350 -0.000 0.000 0.213 96 E C -0.702 175.754 176.600 -0.240 0.000 0.989 96 E CA 0.132 56.373 56.400 -0.265 0.000 0.991 96 E CB 0.833 30.190 29.700 -0.573 0.000 1.040 96 E HN 0.204 nan 8.360 nan 0.000 0.481 97 V N 0.741 120.535 119.914 -0.199 0.000 2.581 97 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 97 V C -0.458 175.667 176.094 0.053 0.000 1.041 97 V CA -0.500 61.718 62.300 -0.136 0.000 0.907 97 V CB 2.006 33.647 31.823 -0.302 0.000 0.994 97 V HN 0.023 nan 8.190 nan 0.000 0.442 98 S N 5.250 121.070 115.700 0.200 0.000 2.571 98 S HA 0.620 5.090 4.470 -0.000 0.000 0.284 98 S C -0.966 173.794 174.600 0.267 0.000 1.128 98 S CA -0.628 57.704 58.200 0.219 0.000 0.970 98 S CB 1.087 64.358 63.200 0.119 0.000 1.039 98 S HN 0.589 nan 8.310 nan 0.000 0.485 99 L N 4.538 125.820 121.223 0.099 0.000 2.416 99 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 99 L C 0.211 177.045 176.870 -0.060 0.000 1.161 99 L CA -0.464 54.250 54.840 -0.210 0.000 0.845 99 L CB 0.496 42.408 42.059 -0.245 0.000 1.119 99 L HN 0.599 nan 8.230 nan 0.000 0.464 100 L N 3.168 124.360 121.223 -0.051 0.000 2.499 100 L HA -0.033 4.307 4.340 -0.000 0.000 0.273 100 L C 0.718 177.588 176.870 -0.000 0.000 1.195 100 L CA 0.053 54.900 54.840 0.012 0.000 0.882 100 L CB 0.248 42.328 42.059 0.034 0.000 1.133 100 L HN 0.578 nan 8.230 nan 0.000 0.483 101 D N 4.065 124.473 120.400 0.014 0.000 2.662 101 D HA 0.011 4.651 4.640 -0.000 0.000 0.228 101 D C 1.287 177.599 176.300 0.019 0.000 1.093 101 D CA 0.228 54.238 54.000 0.018 0.000 1.075 101 D CB 0.311 41.126 40.800 0.024 0.000 1.122 101 D HN 0.476 nan 8.370 nan 0.000 0.475 102 L N 0.650 121.881 121.223 0.013 0.000 2.191 102 L HA -0.096 4.243 4.340 -0.000 0.000 0.212 102 L C 2.148 179.064 176.870 0.076 0.000 1.103 102 L CA 1.217 56.065 54.840 0.012 0.000 0.769 102 L CB -0.134 41.927 42.059 0.003 0.000 0.908 102 L HN 0.343 nan 8.230 nan 0.000 0.438 103 G N -1.076 107.767 108.800 0.071 0.000 2.744 103 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.211 103 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.211 103 G C 0.632 175.567 174.900 0.059 0.000 1.143 103 G CA 0.060 45.205 45.100 0.076 0.000 0.788 103 G HN 0.278 nan 8.290 nan 0.000 0.534 107 N N 1.859 120.589 118.700 0.051 0.000 2.412 107 N HA 0.241 4.981 4.740 -0.000 0.000 0.279 107 N C -0.436 175.104 175.510 0.050 0.000 1.287 107 N CA 0.537 53.621 53.050 0.056 0.000 0.948 107 N CB 0.381 38.896 38.487 0.047 0.000 1.255 107 N HN 0.519 nan 8.380 nan 0.000 0.485 108 T N 0.947 115.537 114.554 0.060 0.000 2.901 108 T HA 0.366 4.716 4.350 -0.000 0.000 0.293 108 T C -2.085 172.654 174.700 0.065 0.000 1.084 108 T CA -1.734 60.402 62.100 0.061 0.000 1.008 108 T CB 1.841 70.753 68.868 0.073 0.000 1.170 108 T HN 0.058 nan 8.240 nan 0.000 0.509 109 P HA -0.138 nan 4.420 nan 0.000 0.216 109 P C 1.010 178.348 177.300 0.063 0.000 1.154 109 P CA 1.142 64.274 63.100 0.053 0.000 0.865 109 P CB -0.152 31.578 31.700 0.051 0.000 0.789 110 Y N 1.057 121.330 120.300 -0.046 0.000 2.070 110 Y HA -0.224 4.326 4.550 -0.000 0.000 0.279 110 Y C 2.579 178.412 175.900 -0.112 0.000 1.134 110 Y CA 1.903 59.953 58.100 -0.082 0.000 1.113 110 Y CB -0.430 37.976 38.460 -0.091 0.000 0.981 110 Y HN -0.250 nan 8.280 nan 0.000 0.487 111 K N 0.991 121.349 120.400 -0.072 0.000 2.160 111 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 111 K C 1.015 177.514 176.600 -0.168 0.000 1.047 111 K CA 0.768 56.928 56.287 -0.211 0.000 0.930 111 K CB -0.139 32.344 32.500 -0.028 0.000 0.720 111 K HN 0.270 nan 8.250 nan 0.000 0.450 115 Y N 1.578 121.840 120.300 -0.064 0.000 2.263 115 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 115 Y C 2.523 178.456 175.900 0.055 0.000 1.130 115 Y CA 1.016 59.138 58.100 0.037 0.000 1.179 115 Y CB -0.047 38.418 38.460 0.009 0.000 0.998 115 Y HN -0.011 nan 8.280 nan 0.000 0.532 116 K N 0.512 121.014 120.400 0.170 0.000 2.009 116 K HA -0.230 4.089 4.320 -0.000 0.000 0.210 116 K C 2.002 178.689 176.600 0.144 0.000 1.049 116 K CA 1.583 57.942 56.287 0.119 0.000 0.929 116 K CB -0.685 31.848 32.500 0.054 0.000 0.714 116 K HN 0.485 nan 8.250 nan 0.000 0.440 117 Q N 0.407 120.287 119.800 0.132 0.000 2.030 117 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 117 Q C 2.156 178.326 176.000 0.283 0.000 0.986 117 Q CA 1.015 56.941 55.803 0.205 0.000 0.843 117 Q CB -0.202 28.660 28.738 0.205 0.000 0.904 117 Q HN 0.226 nan 8.270 nan 0.000 0.420 118 L N 0.960 122.381 121.223 0.330 0.000 1.997 118 L HA -0.326 4.014 4.340 -0.000 0.000 0.216 118 L C 2.505 179.459 176.870 0.139 0.000 1.074 118 L CA 2.230 57.203 54.840 0.222 0.000 0.763 118 L CB -0.658 41.588 42.059 0.311 0.000 0.890 118 L HN 0.452 nan 8.230 nan 0.000 0.434 119 Q N -1.025 118.882 119.800 0.179 0.000 2.084 119 Q HA -0.296 4.044 4.340 -0.000 0.000 0.202 119 Q C 2.252 178.323 176.000 0.119 0.000 0.978 119 Q CA 2.164 58.043 55.803 0.126 0.000 0.844 119 Q CB -0.418 28.397 28.738 0.128 0.000 0.898 119 Q HN 0.524 nan 8.270 nan 0.000 0.426 120 F N 0.573 120.536 119.950 0.021 0.000 2.171 120 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 120 F C 1.751 177.561 175.800 0.016 0.000 1.090 120 F CA 1.248 59.246 58.000 -0.004 0.000 1.293 120 F CB 0.018 38.986 39.000 -0.053 0.000 1.013 120 F HN 0.071 nan 8.300 nan 0.000 0.486 121 I N 0.093 120.696 120.570 0.055 0.000 2.286 121 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 121 I C 2.638 178.647 176.117 -0.180 0.000 1.115 121 I CA 1.317 62.561 61.300 -0.093 0.000 1.392 121 I CB -0.542 37.435 38.000 -0.038 0.000 1.065 121 I HN 0.115 nan 8.210 nan 0.000 0.418 122 R N 1.313 121.747 120.500 -0.111 0.000 2.096 122 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 122 R C 2.075 178.296 176.300 -0.132 0.000 1.127 122 R CA 1.575 57.612 56.100 -0.106 0.000 0.968 122 R CB -0.146 30.124 30.300 -0.050 0.000 0.861 122 R HN 0.337 nan 8.270 nan 0.000 0.440 123 A N -0.153 122.574 122.820 -0.154 0.000 2.238 123 A HA 0.073 4.393 4.320 -0.000 0.000 0.208 123 A C 0.681 178.125 177.584 -0.233 0.000 1.177 123 A CA 0.345 52.286 52.037 -0.159 0.000 0.804 123 A CB 0.025 18.953 19.000 -0.120 0.000 0.823 123 A HN 0.406 nan 8.150 nan 0.000 0.482 124 N N -0.769 117.740 118.700 -0.319 0.000 2.241 124 N HA 0.054 4.794 4.740 -0.000 0.000 0.238 124 N C 0.615 175.912 175.510 -0.355 0.000 1.244 124 N CA 0.308 53.153 53.050 -0.342 0.000 0.880 124 N CB 0.717 38.935 38.487 -0.447 0.000 1.179 124 N HN 0.257 nan 8.380 nan 0.000 0.513 125 S N 1.555 117.096 115.700 -0.265 0.000 2.378 125 S HA -0.208 4.261 4.470 -0.000 0.000 0.229 125 S C 1.236 175.698 174.600 -0.230 0.000 1.052 125 S CA 1.571 59.631 58.200 -0.233 0.000 1.084 125 S CB -0.152 62.956 63.200 -0.155 0.000 0.950 125 S HN 0.347 nan 8.310 nan 0.000 0.440 126 D N 0.807 121.100 120.400 -0.179 0.000 2.084 126 D HA -0.043 4.597 4.640 -0.000 0.000 0.194 126 D C 2.020 178.228 176.300 -0.154 0.000 0.990 126 D CA 1.106 55.023 54.000 -0.138 0.000 0.826 126 D CB -0.329 40.414 40.800 -0.095 0.000 0.971 126 D HN 0.327 nan 8.370 nan 0.000 0.453 127 K N 0.069 120.370 120.400 -0.166 0.000 2.089 127 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 127 K C 2.211 178.665 176.600 -0.242 0.000 1.048 127 K CA 0.909 57.120 56.287 -0.126 0.000 0.926 127 K CB -0.177 32.320 32.500 -0.005 0.000 0.714 127 K HN 0.170 nan 8.250 nan 0.000 0.448 128 I N 0.449 120.725 120.570 -0.490 0.000 2.090 128 I HA -0.314 3.855 4.170 -0.000 0.000 0.236 128 I C 2.470 178.444 176.117 -0.239 0.000 1.064 128 I CA 1.328 62.332 61.300 -0.493 0.000 1.324 128 I CB -0.512 37.137 38.000 -0.584 0.000 1.044 128 I HN 0.193 nan 8.210 nan 0.000 0.399 129 A N -0.071 122.631 122.820 -0.197 0.000 1.917 129 A HA -0.307 4.012 4.320 -0.000 0.000 0.219 129 A C 2.496 180.012 177.584 -0.113 0.000 1.182 129 A CA 2.567 54.523 52.037 -0.135 0.000 0.633 129 A CB -1.003 17.930 19.000 -0.112 0.000 0.819 129 A HN 0.458 nan 8.150 nan 0.000 0.448 130 S N -0.859 114.780 115.700 -0.102 0.000 2.368 130 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 130 S C 2.118 176.682 174.600 -0.059 0.000 1.030 130 S CA 1.745 59.903 58.200 -0.070 0.000 0.999 130 S CB -0.307 62.862 63.200 -0.052 0.000 0.844 130 S HN 0.571 nan 8.310 nan 0.000 0.459 131 K N 0.507 120.874 120.400 -0.054 0.000 2.057 131 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 131 K C 2.451 179.017 176.600 -0.057 0.000 1.050 131 K CA 1.439 57.714 56.287 -0.021 0.000 0.935 131 K CB -0.358 32.163 32.500 0.036 0.000 0.715 131 K HN 0.378 nan 8.250 nan 0.000 0.439 132 S N 1.330 116.969 115.700 -0.101 0.000 2.356 132 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 132 S C 1.596 176.067 174.600 -0.215 0.000 1.032 132 S CA 1.631 59.729 58.200 -0.169 0.000 1.005 132 S CB -0.381 62.705 63.200 -0.190 0.000 0.867 132 S HN 0.372 nan 8.310 nan 0.000 0.449 133 D N 1.327 121.630 120.400 -0.163 0.000 2.103 133 D HA -0.143 4.497 4.640 -0.000 0.000 0.190 133 D C 1.943 178.172 176.300 -0.118 0.000 0.997 133 D CA 2.113 56.027 54.000 -0.144 0.000 0.833 133 D CB -0.601 40.143 40.800 -0.093 0.000 0.961 133 D HN 0.298 nan 8.370 nan 0.000 0.447 134 T N 0.305 114.813 114.554 -0.077 0.000 2.720 134 T HA -0.175 4.174 4.350 -0.000 0.000 0.268 134 T C 1.828 176.505 174.700 -0.037 0.000 1.037 134 T CA 1.253 63.325 62.100 -0.045 0.000 1.144 134 T CB -0.518 68.336 68.868 -0.025 0.000 0.864 134 T HN 0.138 nan 8.240 nan 0.000 0.444 135 L N 1.477 122.672 121.223 -0.046 0.000 2.012 135 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 135 L C 2.492 179.388 176.870 0.043 0.000 1.073 135 L CA 1.892 56.733 54.840 0.002 0.000 0.748 135 L CB -0.620 41.440 42.059 0.001 0.000 0.891 135 L HN 0.100 nan 8.230 nan 0.000 0.431 136 R N -0.736 119.689 120.500 -0.126 0.000 2.070 136 R HA -0.186 4.154 4.340 -0.000 0.000 0.233 136 R C 2.138 178.438 176.300 0.000 0.000 1.137 136 R CA 1.729 57.719 56.100 -0.183 0.000 0.945 136 R CB -0.291 29.697 30.300 -0.520 0.000 0.845 136 R HN 0.442 nan 8.270 nan 0.000 0.430 137 N N 0.850 119.529 118.700 -0.035 0.000 2.021 137 N HA -0.219 4.521 4.740 -0.000 0.000 0.198 137 N C 1.810 177.338 175.510 0.029 0.000 1.041 137 N CA 1.735 54.785 53.050 -0.000 0.000 0.862 137 N CB -0.531 37.949 38.487 -0.012 0.000 1.048 137 N HN 0.216 nan 8.380 nan 0.000 0.427 138 L N 0.313 121.553 121.223 0.028 0.000 1.970 138 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 138 L C 2.280 179.180 176.870 0.051 0.000 1.071 138 L CA 1.250 56.109 54.840 0.032 0.000 0.751 138 L CB -0.933 41.141 42.059 0.024 0.000 0.889 138 L HN 0.035 nan 8.230 nan 0.000 0.432 139 V N 0.418 120.389 119.914 0.096 0.000 2.278 139 V HA -0.347 3.772 4.120 -0.000 0.000 0.251 139 V C 2.528 178.677 176.094 0.091 0.000 1.062 139 V CA 2.016 64.379 62.300 0.104 0.000 1.038 139 V CB -0.479 31.496 31.823 0.252 0.000 0.646 139 V HN 0.361 nan 8.190 nan 0.000 0.447 140 L N -0.819 120.479 121.223 0.125 0.000 2.046 140 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 140 L C 2.607 179.509 176.870 0.054 0.000 1.077 140 L CA 1.627 56.524 54.840 0.095 0.000 0.747 140 L CB -0.640 41.474 42.059 0.091 0.000 0.896 140 L HN 0.375 nan 8.230 nan 0.000 0.432 141 Q N -0.058 119.768 119.800 0.043 0.000 2.439 141 Q HA -0.072 4.268 4.340 -0.000 0.000 0.211 141 Q C 1.292 177.304 176.000 0.020 0.000 0.978 141 Q CA 0.727 56.547 55.803 0.027 0.000 0.897 141 Q CB 0.001 28.751 28.738 0.021 0.000 0.956 141 Q HN 0.674 nan 8.270 nan 0.000 0.483 142 G N 1.167 109.979 108.800 0.019 0.000 2.137 142 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.237 142 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.237 142 G C -0.160 174.742 174.900 0.002 0.000 1.002 142 G CA 0.212 45.316 45.100 0.008 0.000 0.702 142 G HN 0.213 nan 8.290 nan 0.000 0.515 146 G N 0.467 109.219 108.800 -0.080 0.000 2.148 146 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 146 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 146 G C 0.267 175.101 174.900 -0.109 0.000 0.981 146 G CA 1.135 46.195 45.100 -0.067 0.000 0.670 146 G HN 1.017 nan 8.290 nan 0.000 0.528 147 T N -2.897 111.545 114.554 -0.186 0.000 2.893 147 T HA 0.629 4.979 4.350 -0.000 0.000 0.279 147 T C 1.014 175.567 174.700 -0.244 0.000 0.991 147 T CA -0.142 61.771 62.100 -0.312 0.000 0.950 147 T CB 1.585 70.197 68.868 -0.426 0.000 1.223 147 T HN 0.581 nan 8.240 nan 0.000 0.585 148 C N 1.780 120.889 119.300 -0.318 0.000 2.700 148 C HA 0.331 4.791 4.460 -0.000 0.000 0.397 148 C C 1.142 175.825 174.990 -0.512 0.000 1.301 148 C CA -0.171 58.712 59.018 -0.224 0.000 2.219 148 C CB -0.603 27.116 27.740 -0.034 0.000 2.699 148 C HN 0.934 nan 8.230 nan 0.000 0.669 149 N N 1.971 120.532 118.700 -0.232 0.000 2.807 149 N HA 0.138 4.878 4.740 -0.000 0.000 0.259 149 N C 0.626 176.095 175.510 -0.068 0.000 1.149 149 N CA -0.119 52.821 53.050 -0.183 0.000 1.042 149 N CB -0.239 38.214 38.487 -0.057 0.000 1.367 149 N HN 0.469 nan 8.380 nan 0.000 0.516 150 F N 0.835 120.804 119.950 0.031 0.000 2.043 150 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 150 F C 2.644 178.455 175.800 0.019 0.000 1.121 150 F CA 0.930 58.958 58.000 0.047 0.000 1.199 150 F CB -1.174 37.835 39.000 0.016 0.000 0.968 150 F HN 0.370 nan 8.300 nan 0.000 0.478 151 S N 0.166 115.987 115.700 0.201 0.000 2.359 151 S HA -0.191 4.278 4.470 -0.000 0.000 0.223 151 S C 2.202 176.843 174.600 0.067 0.000 1.039 151 S CA 1.317 59.587 58.200 0.118 0.000 1.042 151 S CB -0.592 62.659 63.200 0.086 0.000 0.915 151 S HN 0.341 nan 8.310 nan 0.000 0.439 152 L N 0.693 121.940 121.223 0.040 0.000 2.056 152 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 152 L C 2.251 179.092 176.870 -0.049 0.000 1.078 152 L CA 1.439 56.278 54.840 -0.000 0.000 0.749 152 L CB -0.595 41.472 42.059 0.014 0.000 0.901 152 L HN 0.406 nan 8.230 nan 0.000 0.433 153 L N -0.077 121.137 121.223 -0.015 0.000 2.017 153 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 153 L C 2.532 179.406 176.870 0.007 0.000 1.073 153 L CA 1.511 56.322 54.840 -0.048 0.000 0.745 153 L CB -0.443 41.615 42.059 -0.002 0.000 0.894 153 L HN 0.293 nan 8.230 nan 0.000 0.432 154 E N -0.420 119.775 120.200 -0.008 0.000 2.118 154 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 154 E C 1.994 178.714 176.600 0.199 0.000 0.992 154 E CA 1.413 57.805 56.400 -0.014 0.000 0.804 154 E CB 0.004 29.565 29.700 -0.232 0.000 0.741 154 E HN 0.392 nan 8.360 nan 0.000 0.458 155 E N 1.234 121.477 120.200 0.072 0.000 2.047 155 E HA -0.165 4.184 4.350 -0.000 0.000 0.191 155 E C 1.616 178.187 176.600 -0.049 0.000 0.987 155 E CA 1.374 57.788 56.400 0.023 0.000 0.799 155 E CB 0.170 29.865 29.700 -0.008 0.000 0.752 155 E HN -0.064 nan 8.360 nan 0.000 0.449 156 K N -0.126 120.178 120.400 -0.161 0.000 2.314 156 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 156 K C 2.208 178.757 176.600 -0.085 0.000 1.045 156 K CA 0.977 57.066 56.287 -0.330 0.000 0.988 156 K CB -0.587 31.232 32.500 -1.135 0.000 0.783 156 K HN 0.466 nan 8.250 nan 0.000 0.484 157 Y N 0.940 121.188 120.300 -0.087 0.000 2.224 157 Y HA -0.069 4.481 4.550 -0.000 0.000 0.289 157 Y C 1.800 177.904 175.900 0.341 0.000 1.146 157 Y CA 0.972 59.148 58.100 0.128 0.000 1.182 157 Y CB -0.534 37.960 38.460 0.056 0.000 0.983 157 Y HN -0.144 nan 8.280 nan 0.000 0.524 158 R N 0.373 120.570 120.500 -0.505 0.000 2.237 158 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 158 R C 0.344 176.633 176.300 -0.019 0.000 1.080 158 R CA 1.071 56.986 56.100 -0.309 0.000 0.995 158 R CB -0.308 29.729 30.300 -0.438 0.000 0.875 158 R HN 0.378 nan 8.270 nan 0.000 0.462 159 D N 0.335 120.767 120.400 0.053 0.000 2.346 159 D HA -0.054 4.586 4.640 -0.000 0.000 0.248 159 D C 0.842 177.140 176.300 -0.002 0.000 1.173 159 D CA 0.131 54.168 54.000 0.061 0.000 0.878 159 D CB -0.317 40.545 40.800 0.102 0.000 0.919 159 D HN 0.171 nan 8.370 nan 0.000 0.513 160 F N 0.851 120.715 119.950 -0.143 0.000 2.075 160 F HA -0.061 4.465 4.527 -0.000 0.000 0.297 160 F C 2.148 177.720 175.800 -0.381 0.000 1.113 160 F CA 1.335 59.019 58.000 -0.528 0.000 1.218 160 F CB 0.003 38.999 39.000 -0.006 0.000 0.984 160 F HN 0.060 nan 8.300 nan 0.000 0.472 161 G N 1.013 109.567 108.800 -0.410 0.000 3.186 161 G HA2 0.089 4.048 3.960 -0.000 0.000 0.214 161 G HA3 0.089 4.048 3.960 -0.000 0.000 0.214 161 G C -0.143 174.553 174.900 -0.341 0.000 1.222 161 G CA 0.051 44.868 45.100 -0.472 0.000 0.921 161 G HN 0.286 nan 8.290 nan 0.000 0.504 162 K N 0.000 120.201 120.400 -0.332 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.170 56.287 -0.195 0.000 0.838 162 K CB 0.000 32.437 32.500 -0.106 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543