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 3a1z_1_D DATA FIRST_RESID 7 DATA SEQUENCE KPcKLGDMQc LSSATEQFLE KTSKGIPQYD IWPIDPLVVT SLDVIAPSDA DATA SEQUENCE GIVIRFKNLN ITGLKNQQIS DFQMDTKAKT VLLKTKADLH IVGDIVIELT DATA SEQUENCE EQSKSFTGLY TADTNVIGAV RYGYNLKNDD NGVQHFEVQP ETFTcESIGE DATA SEQUENCE PKITLSSDLS SALEKDSGXX XXXXXMEPLK TLRQAAIcKI AEACYISVVH DATA SEQUENCE NIRASAKILP ASSFFE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.552 176.600 -0.081 0.000 0.988 7 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 7 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 8 P HA 0.473 nan 4.420 nan 0.000 0.306 8 P C -0.736 176.533 177.300 -0.051 0.000 1.415 8 P CA -0.579 62.469 63.100 -0.088 0.000 0.959 8 P CB 0.870 32.531 31.700 -0.065 0.000 1.003 9 c N 2.117 120.669 118.600 -0.079 0.000 2.553 9 c HA 0.380 4.950 4.570 -0.000 0.000 0.345 9 c C 0.696 174.870 174.090 0.140 0.000 1.369 9 c CA -0.134 56.192 56.329 -0.006 0.000 2.447 9 c CB -0.002 42.470 42.510 -0.064 0.000 2.358 9 c HN 0.531 nan 8.230 nan 0.000 0.676 10 K N 0.792 121.301 120.400 0.180 0.000 2.378 10 K HA 0.416 4.736 4.320 -0.000 0.000 0.252 10 K C -0.656 176.068 176.600 0.207 0.000 0.931 10 K CA -0.511 55.903 56.287 0.211 0.000 0.794 10 K CB 1.360 33.920 32.500 0.100 0.000 1.181 10 K HN 0.653 nan 8.250 nan 0.000 0.425 11 L N 2.574 123.868 121.223 0.118 0.000 3.174 11 L HA -0.316 4.024 4.340 -0.000 0.000 0.362 11 L C 1.082 177.948 176.870 -0.006 0.000 1.188 11 L CA 1.858 56.648 54.840 -0.083 0.000 0.810 11 L CB -0.015 41.964 42.059 -0.133 0.000 1.129 11 L HN 1.121 nan 8.230 nan 0.000 0.615 12 G N 2.588 111.379 108.800 -0.015 0.000 2.322 12 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.264 12 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.264 12 G C 0.359 175.285 174.900 0.043 0.000 0.992 12 G CA 0.517 45.629 45.100 0.020 0.000 0.624 12 G HN 0.878 nan 8.290 nan 0.000 0.543 13 D N 1.129 121.564 120.400 0.058 0.000 2.385 13 D HA 0.327 4.967 4.640 -0.000 0.000 0.260 13 D C 1.854 178.153 176.300 -0.003 0.000 1.326 13 D CA -0.230 53.791 54.000 0.035 0.000 1.023 13 D CB -0.047 40.777 40.800 0.039 0.000 1.083 13 D HN 0.178 nan 8.370 nan 0.000 0.517 14 M N 2.611 122.207 119.600 -0.007 0.000 2.236 14 M HA -0.126 4.354 4.480 -0.000 0.000 0.266 14 M C 1.929 178.180 176.300 -0.081 0.000 1.070 14 M CA 0.928 56.201 55.300 -0.045 0.000 1.137 14 M CB -1.020 31.616 32.600 0.060 0.000 1.378 14 M HN 0.459 nan 8.290 nan 0.000 0.426 15 Q N -0.066 119.718 119.800 -0.027 0.000 2.291 15 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 15 Q C 2.127 178.093 176.000 -0.056 0.000 0.976 15 Q CA 1.976 57.766 55.803 -0.021 0.000 0.875 15 Q CB -1.107 27.631 28.738 -0.000 0.000 0.927 15 Q HN 0.523 nan 8.270 nan 0.000 0.450 16 c N -0.468 118.087 118.600 -0.075 0.000 2.486 16 c HA 0.155 4.725 4.570 -0.000 0.000 0.279 16 c C 2.330 176.325 174.090 -0.158 0.000 1.302 16 c CA 0.208 56.489 56.329 -0.081 0.000 1.720 16 c CB -1.039 41.443 42.510 -0.046 0.000 2.030 16 c HN 0.723 nan 8.230 nan 0.000 0.490 17 L N 0.848 121.900 121.223 -0.284 0.000 1.970 17 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 17 L C 2.888 179.495 176.870 -0.438 0.000 1.071 17 L CA 2.059 56.587 54.840 -0.520 0.000 0.751 17 L CB -1.054 40.397 42.059 -1.013 0.000 0.889 17 L HN 0.311 nan 8.230 nan 0.000 0.432 18 S N -0.702 114.776 115.700 -0.371 0.000 2.389 18 S HA -0.284 4.186 4.470 -0.000 0.000 0.231 18 S C 2.203 176.796 174.600 -0.011 0.000 1.052 18 S CA 2.009 60.175 58.200 -0.057 0.000 1.053 18 S CB -0.339 62.883 63.200 0.037 0.000 0.886 18 S HN 0.446 nan 8.310 nan 0.000 0.456 19 S N 0.378 116.055 115.700 -0.039 0.000 2.428 19 S HA 0.095 4.565 4.470 -0.000 0.000 0.230 19 S C 1.911 176.515 174.600 0.008 0.000 1.014 19 S CA 0.963 59.161 58.200 -0.003 0.000 0.957 19 S CB -0.285 62.908 63.200 -0.012 0.000 0.784 19 S HN 0.529 nan 8.310 nan 0.000 0.499 20 A N 0.757 123.563 122.820 -0.024 0.000 1.874 20 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 20 A C 2.300 179.933 177.584 0.082 0.000 1.189 20 A CA 1.920 53.958 52.037 0.001 0.000 0.615 20 A CB -1.525 17.438 19.000 -0.062 0.000 0.830 20 A HN 0.544 nan 8.150 nan 0.000 0.443 21 T N -0.138 114.460 114.554 0.074 0.000 2.555 21 T HA -0.242 4.108 4.350 -0.000 0.000 0.264 21 T C 1.824 176.644 174.700 0.201 0.000 1.083 21 T CA 1.788 63.991 62.100 0.172 0.000 1.179 21 T CB -0.512 68.469 68.868 0.189 0.000 0.863 21 T HN 0.681 nan 8.240 nan 0.000 0.412 22 E N 0.716 121.004 120.200 0.147 0.000 2.136 22 E HA -0.349 4.001 4.350 -0.000 0.000 0.208 22 E C 2.308 178.971 176.600 0.106 0.000 1.035 22 E CA 1.928 58.399 56.400 0.119 0.000 0.838 22 E CB -0.171 29.582 29.700 0.089 0.000 0.748 22 E HN 0.510 nan 8.360 nan 0.000 0.459 23 Q N -0.964 118.899 119.800 0.105 0.000 2.119 23 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 23 Q C 1.880 177.954 176.000 0.123 0.000 0.972 23 Q CA 1.676 57.533 55.803 0.090 0.000 0.847 23 Q CB -0.241 28.539 28.738 0.070 0.000 0.903 23 Q HN 0.417 nan 8.270 nan 0.000 0.433 24 F N 0.439 120.410 119.950 0.035 0.000 2.113 24 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 24 F C 1.459 177.289 175.800 0.050 0.000 1.103 24 F CA 1.228 59.254 58.000 0.044 0.000 1.248 24 F CB -0.168 38.869 39.000 0.062 0.000 0.999 24 F HN -0.011 nan 8.300 nan 0.000 0.475 25 L N 0.162 121.342 121.223 -0.072 0.000 2.012 25 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 25 L C 2.555 179.333 176.870 -0.153 0.000 1.073 25 L CA 2.035 56.781 54.840 -0.156 0.000 0.748 25 L CB -1.073 41.006 42.059 0.034 0.000 0.891 25 L HN 0.237 nan 8.230 nan 0.000 0.431 26 E N 0.387 120.546 120.200 -0.067 0.000 2.023 26 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 26 E C 2.197 178.750 176.600 -0.079 0.000 1.003 26 E CA 1.255 57.625 56.400 -0.049 0.000 0.809 26 E CB 0.192 29.886 29.700 -0.009 0.000 0.755 26 E HN 0.253 nan 8.360 nan 0.000 0.449 27 K N -0.145 120.202 120.400 -0.089 0.000 2.063 27 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 27 K C 2.180 178.698 176.600 -0.138 0.000 1.048 27 K CA 1.938 58.172 56.287 -0.087 0.000 0.928 27 K CB -1.032 31.439 32.500 -0.049 0.000 0.713 27 K HN 0.361 nan 8.250 nan 0.000 0.442 28 T N -1.803 112.590 114.554 -0.269 0.000 3.107 28 T HA 0.151 4.501 4.350 -0.000 0.000 0.249 28 T C 1.762 176.363 174.700 -0.165 0.000 1.096 28 T CA 0.174 62.112 62.100 -0.269 0.000 1.012 28 T CB 0.091 68.645 68.868 -0.523 0.000 0.977 28 T HN -0.070 nan 8.240 nan 0.000 0.527 29 S N 2.410 118.033 115.700 -0.129 0.000 2.399 29 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 29 S C 1.836 176.417 174.600 -0.032 0.000 1.063 29 S CA 1.632 59.792 58.200 -0.067 0.000 1.070 29 S CB -0.288 62.881 63.200 -0.051 0.000 0.904 29 S HN 0.427 nan 8.310 nan 0.000 0.456 30 K N 0.878 121.257 120.400 -0.035 0.000 2.439 30 K HA 0.272 4.592 4.320 -0.000 0.000 0.197 30 K C 1.027 177.624 176.600 -0.005 0.000 1.041 30 K CA 0.515 56.789 56.287 -0.020 0.000 0.970 30 K CB -0.877 31.607 32.500 -0.026 0.000 0.773 30 K HN 0.453 nan 8.250 nan 0.000 0.479 31 G N 0.966 109.765 108.800 -0.003 0.000 2.764 31 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 31 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 31 G C -0.584 174.328 174.900 0.020 0.000 1.258 31 G CA -0.679 44.446 45.100 0.041 0.000 0.846 31 G HN 0.149 nan 8.290 nan 0.000 0.596 32 I N 4.114 124.708 120.570 0.039 0.000 2.428 32 I HA 0.215 4.385 4.170 -0.000 0.000 0.279 32 I C -1.396 174.731 176.117 0.016 0.000 1.040 32 I CA -2.296 58.988 61.300 -0.027 0.000 1.171 32 I CB 1.990 39.937 38.000 -0.088 0.000 1.312 32 I HN 0.266 nan 8.210 nan 0.000 0.470 33 P HA -0.252 nan 4.420 nan 0.000 0.214 33 P C 1.502 178.837 177.300 0.058 0.000 1.163 33 P CA 1.310 64.444 63.100 0.056 0.000 0.889 33 P CB 0.161 31.871 31.700 0.017 0.000 0.790 34 Q N -1.917 117.858 119.800 -0.041 0.000 2.376 34 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 34 Q C 0.402 176.505 176.000 0.173 0.000 0.986 34 Q CA 1.220 57.008 55.803 -0.025 0.000 0.886 34 Q CB -0.144 28.493 28.738 -0.168 0.000 0.927 34 Q HN 0.293 nan 8.270 nan 0.000 0.457 35 Y N -0.358 119.996 120.300 0.089 0.000 2.660 35 Y HA 0.179 4.729 4.550 -0.000 0.000 0.254 35 Y C -0.241 175.724 175.900 0.108 0.000 1.176 35 Y CA -0.822 57.331 58.100 0.089 0.000 1.195 35 Y CB 0.043 38.561 38.460 0.096 0.000 1.190 35 Y HN 0.082 nan 8.280 nan 0.000 0.535 36 D N 1.105 121.679 120.400 0.290 0.000 2.686 36 D HA -0.237 4.403 4.640 -0.000 0.000 0.235 36 D C -0.653 175.840 176.300 0.323 0.000 1.160 36 D CA 0.608 54.802 54.000 0.323 0.000 0.645 36 D CB -1.140 39.824 40.800 0.273 0.000 1.039 36 D HN 0.377 nan 8.370 nan 0.000 0.423 37 I N 1.208 121.969 120.570 0.318 0.000 2.339 37 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 37 I C 0.427 176.764 176.117 0.367 0.000 0.994 37 I CA -0.864 60.599 61.300 0.272 0.000 1.191 37 I CB 0.724 38.857 38.000 0.222 0.000 1.343 37 I HN -0.016 nan 8.210 nan 0.000 0.458 38 W N 7.893 129.294 121.300 0.168 0.000 2.237 38 W HA 0.334 4.994 4.660 -0.000 0.000 0.335 38 W C -2.182 174.339 176.519 0.003 0.000 1.230 38 W CA -2.795 54.581 57.345 0.051 0.000 1.253 38 W CB -0.428 29.027 29.460 -0.008 0.000 1.129 38 W HN 0.178 nan 8.180 nan 0.000 0.590 39 P HA 0.070 nan 4.420 nan 0.000 0.271 39 P C 0.525 177.878 177.300 0.088 0.000 1.220 39 P CA 0.442 63.590 63.100 0.081 0.000 0.768 39 P CB 0.368 32.075 31.700 0.012 0.000 0.848 40 I N -1.518 119.081 120.570 0.047 0.000 4.225 40 I HA 0.506 4.676 4.170 -0.000 0.000 0.327 40 I C -0.349 175.759 176.117 -0.015 0.000 1.422 40 I CA 0.125 61.439 61.300 0.024 0.000 1.150 40 I CB 0.623 38.636 38.000 0.021 0.000 1.192 40 I HN 0.003 nan 8.210 nan 0.000 0.440 41 D N 3.208 123.600 120.400 -0.014 0.000 2.333 41 D HA 0.296 4.936 4.640 -0.000 0.000 0.225 41 D C -2.863 173.428 176.300 -0.015 0.000 1.345 41 D CA -0.634 53.356 54.000 -0.017 0.000 0.971 41 D CB 2.846 43.636 40.800 -0.018 0.000 1.451 41 D HN 0.023 nan 8.370 nan 0.000 0.561 42 P HA 0.326 nan 4.420 nan 0.000 0.277 42 P C -0.580 176.706 177.300 -0.024 0.000 1.240 42 P CA -0.801 62.291 63.100 -0.013 0.000 0.798 42 P CB 1.365 33.061 31.700 -0.006 0.000 0.979 43 L N 2.859 124.063 121.223 -0.032 0.000 2.282 43 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 43 L C -0.799 176.037 176.870 -0.058 0.000 1.033 43 L CA -0.602 54.211 54.840 -0.045 0.000 0.807 43 L CB 1.274 43.302 42.059 -0.052 0.000 1.209 43 L HN 0.079 nan 8.230 nan 0.000 0.423 44 V N 5.746 125.617 119.914 -0.072 0.000 2.394 44 V HA 0.485 4.605 4.120 -0.000 0.000 0.282 44 V C -0.293 175.744 176.094 -0.096 0.000 1.031 44 V CA -0.700 61.554 62.300 -0.077 0.000 0.881 44 V CB 1.484 33.258 31.823 -0.081 0.000 0.982 44 V HN 0.510 nan 8.190 nan 0.000 0.451 45 V N 4.201 124.066 119.914 -0.082 0.000 2.326 45 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 45 V C 1.178 177.238 176.094 -0.058 0.000 1.015 45 V CA -0.093 62.158 62.300 -0.082 0.000 0.823 45 V CB 1.121 32.894 31.823 -0.084 0.000 1.009 45 V HN 1.004 nan 8.190 nan 0.000 0.436 46 T N 2.856 117.372 114.554 -0.064 0.000 2.624 46 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 46 T C 0.810 175.501 174.700 -0.015 0.000 1.041 46 T CA 2.092 64.166 62.100 -0.044 0.000 1.159 46 T CB -0.002 68.831 68.868 -0.058 0.000 0.863 46 T HN 0.861 nan 8.240 nan 0.000 0.434 47 S N -0.727 114.968 115.700 -0.008 0.000 2.588 47 S HA 0.683 5.153 4.470 -0.000 0.000 0.269 47 S C -1.925 172.697 174.600 0.037 0.000 1.157 47 S CA -1.152 57.063 58.200 0.026 0.000 0.824 47 S CB 2.239 65.450 63.200 0.018 0.000 1.126 47 S HN 0.276 nan 8.310 nan 0.000 0.464 48 L N 1.109 122.384 121.223 0.086 0.000 2.611 48 L HA 0.660 5.000 4.340 -0.000 0.000 0.260 48 L C -2.264 174.692 176.870 0.145 0.000 0.924 48 L CA -0.152 54.749 54.840 0.102 0.000 0.901 48 L CB 2.063 44.176 42.059 0.089 0.000 1.369 48 L HN 0.871 nan 8.230 nan 0.000 0.415 49 D N 3.773 124.225 120.400 0.087 0.000 2.252 49 D HA 0.755 5.395 4.640 -0.000 0.000 0.245 49 D C -1.016 175.322 176.300 0.064 0.000 1.009 49 D CA -0.096 53.935 54.000 0.051 0.000 0.870 49 D CB 2.757 43.567 40.800 0.017 0.000 1.251 49 D HN 0.334 nan 8.370 nan 0.000 0.460 50 V N 1.913 121.848 119.914 0.034 0.000 2.612 50 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 50 V C 0.026 176.128 176.094 0.013 0.000 1.059 50 V CA -0.794 61.537 62.300 0.053 0.000 0.886 50 V CB 1.814 33.700 31.823 0.104 0.000 1.007 50 V HN 0.414 nan 8.190 nan 0.000 0.426 51 I N 3.362 123.945 120.570 0.021 0.000 2.396 51 I HA 0.583 4.753 4.170 -0.000 0.000 0.292 51 I C 1.022 177.148 176.117 0.016 0.000 0.999 51 I CA -0.498 60.809 61.300 0.011 0.000 1.310 51 I CB 1.708 39.716 38.000 0.014 0.000 1.404 51 I HN 0.777 nan 8.210 nan 0.000 0.496 52 A N 7.905 130.730 122.820 0.008 0.000 2.546 52 A HA 0.187 4.507 4.320 -0.000 0.000 0.243 52 A C -1.748 175.847 177.584 0.017 0.000 1.063 52 A CA -0.749 51.296 52.037 0.013 0.000 0.757 52 A CB -0.269 18.735 19.000 0.006 0.000 0.991 52 A HN 0.560 nan 8.150 nan 0.000 0.503 53 P HA -0.090 nan 4.420 nan 0.000 0.221 53 P C 1.224 178.534 177.300 0.017 0.000 1.150 53 P CA 1.718 64.832 63.100 0.022 0.000 0.800 53 P CB 0.257 31.973 31.700 0.026 0.000 0.787 54 S N -2.786 112.923 115.700 0.015 0.000 2.572 54 S HA 0.185 4.655 4.470 -0.000 0.000 0.228 54 S C 0.144 174.750 174.600 0.010 0.000 0.963 54 S CA -0.170 58.037 58.200 0.012 0.000 0.939 54 S CB -0.369 62.838 63.200 0.012 0.000 0.804 54 S HN -0.065 nan 8.310 nan 0.000 0.480 55 D N 0.275 120.681 120.400 0.010 0.000 2.266 55 D HA 0.311 4.951 4.640 -0.000 0.000 0.218 55 D C 0.303 176.607 176.300 0.008 0.000 1.311 55 D CA 0.051 54.056 54.000 0.008 0.000 0.918 55 D CB 0.687 41.492 40.800 0.007 0.000 1.530 55 D HN 0.048 nan 8.370 nan 0.000 0.514 56 A N 1.996 124.821 122.820 0.008 0.000 2.216 56 A HA 0.210 4.530 4.320 -0.000 0.000 0.214 56 A C 1.926 179.513 177.584 0.005 0.000 1.160 56 A CA 1.325 53.366 52.037 0.007 0.000 0.725 56 A CB -0.257 18.748 19.000 0.008 0.000 0.784 56 A HN 0.532 nan 8.150 nan 0.000 0.472 57 G N -0.700 108.103 108.800 0.005 0.000 2.776 57 G HA2 0.232 4.192 3.960 -0.000 0.000 0.209 57 G HA3 0.232 4.192 3.960 -0.000 0.000 0.209 57 G C 0.438 175.341 174.900 0.005 0.000 1.145 57 G CA 0.277 45.380 45.100 0.005 0.000 0.791 57 G HN 0.458 nan 8.290 nan 0.000 0.530 58 I N 0.488 121.060 120.570 0.003 0.000 2.465 58 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 58 I C -1.017 175.092 176.117 -0.012 0.000 1.014 58 I CA -0.880 60.420 61.300 -0.001 0.000 1.093 58 I CB 2.719 40.719 38.000 0.000 0.000 1.267 58 I HN -0.290 nan 8.210 nan 0.000 0.431 59 V N 6.572 126.470 119.914 -0.026 0.000 2.638 59 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 59 V C -0.567 175.470 176.094 -0.094 0.000 1.052 59 V CA -0.639 61.633 62.300 -0.046 0.000 0.885 59 V CB 2.344 34.145 31.823 -0.037 0.000 0.999 59 V HN 0.358 nan 8.190 nan 0.000 0.424 60 I N 4.509 124.992 120.570 -0.146 0.000 2.354 60 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 60 I C 0.240 176.146 176.117 -0.353 0.000 0.989 60 I CA -0.737 60.375 61.300 -0.314 0.000 1.188 60 I CB 1.528 39.251 38.000 -0.462 0.000 1.342 60 I HN 0.580 nan 8.210 nan 0.000 0.457 61 R N 6.245 126.533 120.500 -0.354 0.000 2.310 61 R HA 0.549 4.889 4.340 -0.000 0.000 0.324 61 R C -1.271 174.859 176.300 -0.284 0.000 0.955 61 R CA -0.550 55.416 56.100 -0.223 0.000 0.830 61 R CB 1.144 31.379 30.300 -0.108 0.000 1.154 61 R HN 0.217 nan 8.270 nan 0.000 0.458 62 F N 1.999 121.898 119.950 -0.084 0.000 2.404 62 F HA 0.429 4.956 4.527 -0.000 0.000 0.339 62 F C 0.658 176.421 175.800 -0.061 0.000 1.105 62 F CA -0.410 57.533 58.000 -0.096 0.000 1.087 62 F CB 1.405 40.323 39.000 -0.137 0.000 1.143 62 F HN 0.155 nan 8.300 nan 0.000 0.491 63 K N 1.526 122.018 120.400 0.153 0.000 2.385 63 K HA 0.351 4.671 4.320 -0.000 0.000 0.248 63 K C -0.535 176.107 176.600 0.070 0.000 0.955 63 K CA -1.036 55.299 56.287 0.081 0.000 0.816 63 K CB 1.604 34.127 32.500 0.039 0.000 1.250 63 K HN 0.577 nan 8.250 nan 0.000 0.434 64 N N 0.955 119.673 118.700 0.030 0.000 2.735 64 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 64 N C -0.659 174.857 175.510 0.009 0.000 1.083 64 N CA 0.571 53.628 53.050 0.012 0.000 0.703 64 N CB -1.410 37.087 38.487 0.018 0.000 1.005 64 N HN 0.560 nan 8.380 nan 0.000 0.550 65 L N 0.630 121.849 121.223 -0.006 0.000 2.559 65 L HA 0.020 4.360 4.340 -0.000 0.000 0.274 65 L C 1.026 177.868 176.870 -0.046 0.000 1.205 65 L CA 0.731 55.545 54.840 -0.043 0.000 0.907 65 L CB 0.215 42.208 42.059 -0.110 0.000 1.153 65 L HN 0.178 nan 8.230 nan 0.000 0.490 66 N N 5.245 123.924 118.700 -0.035 0.000 2.407 66 N HA 0.509 5.249 4.740 -0.000 0.000 0.277 66 N C -1.163 174.326 175.510 -0.034 0.000 0.995 66 N CA -0.435 52.599 53.050 -0.028 0.000 0.903 66 N CB 1.456 39.942 38.487 -0.002 0.000 1.218 66 N HN 0.401 nan 8.380 nan 0.000 0.487 67 I N 1.926 122.475 120.570 -0.036 0.000 2.466 67 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 67 I C 0.047 176.159 176.117 -0.008 0.000 1.026 67 I CA -0.643 60.636 61.300 -0.035 0.000 1.078 67 I CB 2.125 40.082 38.000 -0.072 0.000 1.249 67 I HN 0.370 nan 8.210 nan 0.000 0.429 68 T N 0.807 115.381 114.554 0.033 0.000 2.887 68 T HA 0.803 5.153 4.350 -0.000 0.000 0.288 68 T C 0.513 175.234 174.700 0.036 0.000 1.021 68 T CA -0.064 62.056 62.100 0.034 0.000 1.000 68 T CB 2.069 70.969 68.868 0.053 0.000 1.034 68 T HN 1.021 nan 8.240 nan 0.000 0.467 69 G N 0.614 109.422 108.800 0.014 0.000 2.380 69 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.197 69 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.197 69 G C 0.802 175.705 174.900 0.005 0.000 1.001 69 G CA -0.005 45.105 45.100 0.017 0.000 0.668 69 G HN 0.728 nan 8.290 nan 0.000 0.483 70 L N 1.601 122.811 121.223 -0.021 0.000 2.127 70 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 70 L C 2.928 179.795 176.870 -0.005 0.000 1.089 70 L CA 2.204 57.023 54.840 -0.036 0.000 0.757 70 L CB -0.300 41.701 42.059 -0.097 0.000 0.899 70 L HN 0.562 nan 8.230 nan 0.000 0.434 71 K N -0.649 119.746 120.400 -0.007 0.000 2.362 71 K HA -0.140 4.180 4.320 -0.000 0.000 0.200 71 K C 0.822 177.429 176.600 0.011 0.000 1.046 71 K CA 1.291 57.576 56.287 -0.004 0.000 0.952 71 K CB -0.133 32.358 32.500 -0.014 0.000 0.753 71 K HN 0.277 nan 8.250 nan 0.000 0.466 72 N N 2.179 120.891 118.700 0.020 0.000 2.238 72 N HA -0.015 4.725 4.740 -0.000 0.000 0.222 72 N C -0.298 175.241 175.510 0.049 0.000 1.133 72 N CA -0.049 53.019 53.050 0.029 0.000 0.854 72 N CB 0.511 39.013 38.487 0.025 0.000 1.041 72 N HN 0.539 nan 8.380 nan 0.000 0.510 73 Q N -0.035 119.803 119.800 0.064 0.000 2.492 73 Q HA 0.170 4.510 4.340 -0.000 0.000 0.238 73 Q C -0.511 175.549 176.000 0.100 0.000 1.045 73 Q CA -0.031 55.831 55.803 0.099 0.000 0.934 73 Q CB 0.680 29.504 28.738 0.145 0.000 1.276 73 Q HN -0.160 nan 8.270 nan 0.000 0.521 74 Q N 1.336 121.202 119.800 0.110 0.000 2.348 74 Q HA 0.374 4.714 4.340 -0.000 0.000 0.265 74 Q C -1.587 174.480 176.000 0.111 0.000 0.998 74 Q CA -0.510 55.349 55.803 0.094 0.000 0.831 74 Q CB 1.304 30.087 28.738 0.074 0.000 1.251 74 Q HN 0.614 nan 8.270 nan 0.000 0.456 75 I N 2.519 123.158 120.570 0.115 0.000 2.322 75 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 75 I C -0.045 176.134 176.117 0.105 0.000 1.060 75 I CA 0.173 61.550 61.300 0.128 0.000 1.309 75 I CB 0.946 39.048 38.000 0.170 0.000 1.415 75 I HN 0.598 nan 8.210 nan 0.000 0.492 76 S N 4.957 120.707 115.700 0.083 0.000 2.080 76 S HA 0.668 5.138 4.470 -0.000 0.000 0.162 76 S C -0.466 174.169 174.600 0.059 0.000 1.618 76 S CA -0.626 57.612 58.200 0.063 0.000 1.200 76 S CB 0.198 63.425 63.200 0.045 0.000 1.135 76 S HN 0.739 nan 8.310 nan 0.000 0.455 77 D N 0.482 120.937 120.400 0.091 0.000 10.513 77 D HA -0.002 4.638 4.640 -0.000 0.000 0.318 77 D C -1.766 174.648 176.300 0.190 0.000 3.166 77 D CA -0.318 53.741 54.000 0.098 0.000 2.765 77 D CB -0.541 40.283 40.800 0.040 0.000 1.285 77 D HN 0.632 nan 8.370 nan 0.000 0.961 78 F N 1.469 121.402 119.950 -0.027 0.000 2.730 78 F HA 0.308 4.835 4.527 -0.000 0.000 0.319 78 F C -1.642 174.132 175.800 -0.043 0.000 1.020 78 F CA -0.190 57.785 58.000 -0.041 0.000 1.136 78 F CB 0.576 39.558 39.000 -0.031 0.000 1.411 78 F HN 0.289 nan 8.300 nan 0.000 0.651 79 Q N 6.708 126.480 119.800 -0.047 0.000 2.309 79 Q HA 0.563 4.903 4.340 -0.000 0.000 0.270 79 Q C -0.944 175.027 176.000 -0.049 0.000 1.023 79 Q CA -0.644 55.174 55.803 0.025 0.000 0.758 79 Q CB 2.819 31.532 28.738 -0.040 0.000 1.247 79 Q HN 0.709 nan 8.270 nan 0.000 0.455 80 M N 3.030 122.700 119.600 0.116 0.000 2.023 80 M HA 0.231 4.711 4.480 -0.000 0.000 0.325 80 M C -1.162 175.201 176.300 0.105 0.000 0.963 80 M CA -0.614 54.752 55.300 0.110 0.000 0.928 80 M CB 0.828 33.575 32.600 0.245 0.000 1.429 80 M HN 0.492 nan 8.290 nan 0.000 0.404 81 D N 3.568 124.016 120.400 0.081 0.000 2.435 81 D HA 0.041 4.681 4.640 -0.000 0.000 0.230 81 D C 1.124 177.502 176.300 0.130 0.000 1.215 81 D CA 0.017 54.061 54.000 0.072 0.000 0.947 81 D CB 0.916 41.731 40.800 0.025 0.000 1.048 81 D HN 0.715 nan 8.370 nan 0.000 0.512 82 T N 0.929 115.569 114.554 0.143 0.000 3.163 82 T HA -0.035 4.315 4.350 -0.000 0.000 0.260 82 T C 1.213 175.955 174.700 0.070 0.000 1.156 82 T CA 0.542 62.752 62.100 0.183 0.000 1.072 82 T CB 0.157 69.115 68.868 0.150 0.000 0.937 82 T HN 0.151 nan 8.240 nan 0.000 0.528 83 K N 1.253 121.671 120.400 0.031 0.000 2.157 83 K HA 0.409 4.729 4.320 -0.000 0.000 0.207 83 K C 2.740 179.319 176.600 -0.035 0.000 1.030 83 K CA 1.051 57.336 56.287 -0.005 0.000 0.965 83 K CB -1.033 31.466 32.500 -0.003 0.000 0.877 83 K HN 0.370 nan 8.250 nan 0.000 0.460 84 A N 1.683 124.485 122.820 -0.031 0.000 2.024 84 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 84 A C 0.266 177.782 177.584 -0.114 0.000 1.164 84 A CA 1.291 53.295 52.037 -0.054 0.000 0.643 84 A CB -0.224 18.754 19.000 -0.036 0.000 0.806 84 A HN 0.329 nan 8.150 nan 0.000 0.451 85 K N -0.255 120.059 120.400 -0.143 0.000 3.224 85 K HA -0.107 4.213 4.320 -0.000 0.000 0.270 85 K C -0.089 176.354 176.600 -0.262 0.000 1.165 85 K CA 1.119 57.121 56.287 -0.475 0.000 0.801 85 K CB -2.772 29.394 32.500 -0.558 0.000 1.286 85 K HN 0.943 nan 8.250 nan 0.000 0.500 86 T N -3.529 111.078 114.554 0.088 0.000 2.906 86 T HA 0.777 5.127 4.350 -0.000 0.000 0.295 86 T C -0.129 174.582 174.700 0.018 0.000 1.061 86 T CA -0.794 61.350 62.100 0.074 0.000 1.000 86 T CB 2.984 71.835 68.868 -0.028 0.000 1.103 86 T HN -0.078 nan 8.240 nan 0.000 0.486 87 V N 1.972 121.714 119.914 -0.286 0.000 2.914 87 V HA 0.839 4.959 4.120 -0.000 0.000 0.314 87 V C -1.222 174.510 176.094 -0.604 0.000 1.084 87 V CA -0.888 61.064 62.300 -0.580 0.000 0.963 87 V CB 1.866 33.091 31.823 -0.997 0.000 1.025 87 V HN 0.987 nan 8.190 nan 0.000 0.432 88 L N 5.452 126.329 121.223 -0.576 0.000 2.455 88 L HA 0.817 5.157 4.340 -0.000 0.000 0.264 88 L C -1.234 175.325 176.870 -0.519 0.000 0.968 88 L CA -0.388 54.190 54.840 -0.436 0.000 0.827 88 L CB 1.809 43.706 42.059 -0.271 0.000 1.317 88 L HN 0.663 nan 8.230 nan 0.000 0.407 89 L N 1.611 122.606 121.223 -0.379 0.000 2.466 89 L HA 0.729 5.069 4.340 -0.000 0.000 0.258 89 L C -1.278 175.492 176.870 -0.166 0.000 0.973 89 L CA -0.924 53.740 54.840 -0.293 0.000 0.826 89 L CB 2.339 44.210 42.059 -0.314 0.000 1.372 89 L HN 0.445 nan 8.230 nan 0.000 0.409 90 K N 1.967 122.311 120.400 -0.093 0.000 2.270 90 K HA 0.658 4.978 4.320 -0.000 0.000 0.255 90 K C -0.533 176.048 176.600 -0.030 0.000 0.936 90 K CA -0.410 55.828 56.287 -0.081 0.000 0.809 90 K CB 2.586 35.052 32.500 -0.056 0.000 1.131 90 K HN 0.929 nan 8.250 nan 0.000 0.427 91 T N -0.892 113.636 114.554 -0.045 0.000 2.924 91 T HA 0.560 4.910 4.350 -0.000 0.000 0.291 91 T C -0.532 174.210 174.700 0.071 0.000 1.045 91 T CA -0.955 61.165 62.100 0.033 0.000 1.015 91 T CB 2.422 71.292 68.868 0.003 0.000 1.103 91 T HN 0.324 nan 8.240 nan 0.000 0.496 92 K N 0.347 120.819 120.400 0.120 0.000 2.513 92 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 92 K C -1.785 174.901 176.600 0.143 0.000 0.939 92 K CA -0.725 55.630 56.287 0.113 0.000 0.793 92 K CB 2.138 34.684 32.500 0.076 0.000 1.241 92 K HN 1.031 nan 8.250 nan 0.000 0.431 93 A N 2.809 125.719 122.820 0.150 0.000 2.549 93 A HA 0.446 4.766 4.320 -0.000 0.000 0.297 93 A C -1.758 175.886 177.584 0.100 0.000 1.061 93 A CA -0.709 51.410 52.037 0.137 0.000 0.690 93 A CB 1.673 20.782 19.000 0.182 0.000 1.287 93 A HN 0.636 nan 8.150 nan 0.000 0.402 94 D N 1.399 121.843 120.400 0.074 0.000 2.427 94 D HA 0.560 5.200 4.640 -0.000 0.000 0.226 94 D C -0.889 175.447 176.300 0.060 0.000 1.076 94 D CA 0.254 54.291 54.000 0.062 0.000 0.849 94 D CB 0.620 41.450 40.800 0.050 0.000 1.052 94 D HN 0.406 nan 8.370 nan 0.000 0.515 95 L N 3.185 124.444 121.223 0.061 0.000 2.296 95 L HA 0.392 4.732 4.340 -0.000 0.000 0.286 95 L C -0.390 176.526 176.870 0.077 0.000 1.023 95 L CA -0.966 53.904 54.840 0.050 0.000 0.812 95 L CB 1.439 43.511 42.059 0.023 0.000 1.223 95 L HN 0.410 nan 8.230 nan 0.000 0.421 96 H N 4.082 123.143 119.070 -0.015 0.000 2.556 96 H HA 0.564 5.120 4.556 -0.000 0.000 0.310 96 H C -0.953 174.363 175.328 -0.020 0.000 1.057 96 H CA -0.214 55.823 56.048 -0.018 0.000 1.264 96 H CB 0.783 30.535 29.762 -0.018 0.000 1.404 96 H HN 0.408 nan 8.280 nan 0.000 0.462 97 I N 6.036 126.411 120.570 -0.325 0.000 2.406 97 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 97 I C -0.858 175.098 176.117 -0.267 0.000 0.999 97 I CA -0.898 60.277 61.300 -0.207 0.000 1.124 97 I CB 1.788 39.735 38.000 -0.089 0.000 1.289 97 I HN 0.319 nan 8.210 nan 0.000 0.441 98 V N 5.121 124.949 119.914 -0.142 0.000 2.525 98 V HA 0.910 5.030 4.120 -0.000 0.000 0.299 98 V C 0.118 176.235 176.094 0.039 0.000 1.034 98 V CA -0.344 61.920 62.300 -0.060 0.000 0.863 98 V CB 1.584 33.380 31.823 -0.045 0.000 0.999 98 V HN 0.953 nan 8.190 nan 0.000 0.423 99 G N 2.375 111.259 108.800 0.140 0.000 2.623 99 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 99 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 99 G C -1.794 173.227 174.900 0.202 0.000 1.437 99 G CA -0.739 44.448 45.100 0.145 0.000 0.798 99 G HN 0.464 nan 8.290 nan 0.000 0.488 100 D N 0.096 120.583 120.400 0.146 0.000 2.424 100 D HA 0.272 4.912 4.640 -0.000 0.000 0.244 100 D C -0.231 176.150 176.300 0.135 0.000 1.134 100 D CA 0.646 54.719 54.000 0.122 0.000 0.881 100 D CB 2.269 43.111 40.800 0.070 0.000 1.191 100 D HN 0.357 nan 8.370 nan 0.000 0.445 101 I N 1.299 121.915 120.570 0.077 0.000 2.545 101 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 101 I C -1.301 174.765 176.117 -0.084 0.000 1.040 101 I CA -0.789 60.464 61.300 -0.078 0.000 1.068 101 I CB 1.757 39.691 38.000 -0.110 0.000 1.251 101 I HN -0.025 nan 8.210 nan 0.000 0.424 102 V N 8.021 127.841 119.914 -0.158 0.000 2.448 102 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 102 V C -0.098 175.931 176.094 -0.110 0.000 1.025 102 V CA -0.484 61.763 62.300 -0.089 0.000 0.859 102 V CB 1.638 33.421 31.823 -0.066 0.000 0.988 102 V HN 0.494 nan 8.190 nan 0.000 0.431 103 I N 3.957 124.523 120.570 -0.007 0.000 2.307 103 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 103 I C 0.343 176.510 176.117 0.084 0.000 1.054 103 I CA 0.013 61.323 61.300 0.015 0.000 1.218 103 I CB 0.991 39.020 38.000 0.047 0.000 1.398 103 I HN 0.683 nan 8.210 nan 0.000 0.475 104 E N 7.615 127.823 120.200 0.012 0.000 2.014 104 E HA 0.304 4.654 4.350 -0.000 0.000 0.275 104 E C -0.802 175.815 176.600 0.029 0.000 0.997 104 E CA -0.568 55.839 56.400 0.012 0.000 0.804 104 E CB 0.659 30.344 29.700 -0.025 0.000 1.090 104 E HN 0.577 nan 8.360 nan 0.000 0.401 105 L N 5.694 126.957 121.223 0.066 0.000 2.387 105 L HA 0.130 4.470 4.340 -0.000 0.000 0.267 105 L C 1.619 178.505 176.870 0.027 0.000 1.197 105 L CA -0.299 54.576 54.840 0.058 0.000 1.070 105 L CB -0.082 42.042 42.059 0.108 0.000 1.349 105 L HN 0.674 nan 8.230 nan 0.000 0.422 106 T N -2.372 112.188 114.554 0.010 0.000 2.759 106 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 106 T C 1.306 176.007 174.700 0.003 0.000 1.042 106 T CA 1.186 63.286 62.100 0.000 0.000 1.140 106 T CB -0.115 68.751 68.868 -0.003 0.000 0.864 106 T HN 0.529 nan 8.240 nan 0.000 0.455 107 E N 1.089 121.294 120.200 0.009 0.000 2.478 107 E HA -0.019 4.331 4.350 -0.000 0.000 0.198 107 E C 1.933 178.539 176.600 0.009 0.000 1.046 107 E CA 0.503 56.907 56.400 0.008 0.000 0.870 107 E CB -0.040 29.666 29.700 0.010 0.000 0.818 107 E HN 0.680 nan 8.360 nan 0.000 0.527 108 Q N -0.751 119.058 119.800 0.014 0.000 2.217 108 Q HA 0.167 4.507 4.340 -0.000 0.000 0.217 108 Q C 0.141 176.139 176.000 -0.003 0.000 0.844 108 Q CA -0.053 55.758 55.803 0.014 0.000 0.957 108 Q CB 1.049 29.808 28.738 0.036 0.000 1.127 108 Q HN 0.010 nan 8.270 nan 0.000 0.503 109 S N 0.719 116.413 115.700 -0.011 0.000 3.476 109 S HA -0.188 4.282 4.470 -0.000 0.000 0.309 109 S C -0.331 174.235 174.600 -0.056 0.000 1.222 109 S CA 1.335 59.518 58.200 -0.029 0.000 0.922 109 S CB -1.114 62.070 63.200 -0.027 0.000 1.023 109 S HN 0.396 nan 8.310 nan 0.000 0.591 110 K N 0.586 120.948 120.400 -0.063 0.000 2.352 110 K HA 0.814 5.134 4.320 -0.000 0.000 0.240 110 K C -0.170 176.341 176.600 -0.149 0.000 1.017 110 K CA -0.506 55.689 56.287 -0.153 0.000 0.851 110 K CB 2.077 34.451 32.500 -0.211 0.000 1.261 110 K HN 0.225 nan 8.250 nan 0.000 0.451 111 S N -0.130 115.387 115.700 -0.306 0.000 2.656 111 S HA 0.718 5.188 4.470 -0.000 0.000 0.273 111 S C -1.504 172.826 174.600 -0.449 0.000 1.168 111 S CA -0.969 57.125 58.200 -0.177 0.000 0.817 111 S CB 0.707 63.859 63.200 -0.080 0.000 1.146 111 S HN 0.397 nan 8.310 nan 0.000 0.475 112 F N 0.145 120.073 119.950 -0.036 0.000 2.576 112 F HA 0.720 5.247 4.527 -0.000 0.000 0.313 112 F C 0.119 175.899 175.800 -0.033 0.000 1.078 112 F CA -0.361 57.622 58.000 -0.028 0.000 0.921 112 F CB 2.792 41.779 39.000 -0.022 0.000 1.232 112 F HN 0.675 nan 8.300 nan 0.000 0.459 113 T N 1.033 115.674 114.554 0.144 0.000 2.876 113 T HA 0.840 5.190 4.350 -0.000 0.000 0.289 113 T C -0.142 174.607 174.700 0.082 0.000 1.014 113 T CA -0.746 61.398 62.100 0.073 0.000 0.986 113 T CB 1.902 70.785 68.868 0.025 0.000 1.021 113 T HN 1.026 nan 8.240 nan 0.000 0.458 114 G N 1.236 110.078 108.800 0.069 0.000 2.364 114 G HA2 0.547 4.507 3.960 -0.000 0.000 0.286 114 G HA3 0.547 4.507 3.960 -0.000 0.000 0.286 114 G C -2.188 172.766 174.900 0.090 0.000 1.241 114 G CA -0.790 44.354 45.100 0.075 0.000 0.887 114 G HN 0.692 nan 8.290 nan 0.000 0.484 115 L N -0.098 121.185 121.223 0.100 0.000 2.330 115 L HA 0.737 5.077 4.340 -0.000 0.000 0.271 115 L C -1.173 175.812 176.870 0.190 0.000 1.013 115 L CA -1.047 53.871 54.840 0.130 0.000 0.816 115 L CB 2.240 44.349 42.059 0.083 0.000 1.287 115 L HN 0.653 nan 8.230 nan 0.000 0.435 116 Y N 1.181 121.524 120.300 0.072 0.000 2.406 116 Y HA 0.607 5.157 4.550 -0.000 0.000 0.340 116 Y C -0.571 175.345 175.900 0.027 0.000 0.975 116 Y CA -0.580 57.573 58.100 0.089 0.000 1.056 116 Y CB 1.974 40.568 38.460 0.223 0.000 1.210 116 Y HN 0.614 nan 8.280 nan 0.000 0.448 117 T N 2.479 116.745 114.554 -0.478 0.000 2.909 117 T HA 0.955 5.305 4.350 -0.000 0.000 0.299 117 T C -1.201 173.116 174.700 -0.638 0.000 1.073 117 T CA -0.553 61.282 62.100 -0.440 0.000 0.999 117 T CB 1.635 70.345 68.868 -0.263 0.000 1.098 117 T HN 1.191 nan 8.240 nan 0.000 0.477 118 A N 1.781 124.329 122.820 -0.453 0.000 2.547 118 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 118 A C -1.746 175.743 177.584 -0.159 0.000 1.056 118 A CA -0.834 51.020 52.037 -0.305 0.000 0.688 118 A CB 1.662 20.523 19.000 -0.233 0.000 1.282 118 A HN 0.816 nan 8.150 nan 0.000 0.400 119 D N 0.590 120.951 120.400 -0.065 0.000 2.375 119 D HA 0.752 5.392 4.640 -0.000 0.000 0.247 119 D C -0.452 175.860 176.300 0.019 0.000 1.061 119 D CA 0.407 54.416 54.000 0.015 0.000 0.834 119 D CB 1.973 42.807 40.800 0.056 0.000 1.247 119 D HN 0.566 nan 8.370 nan 0.000 0.489 120 T N 1.573 116.149 114.554 0.037 0.000 2.885 120 T HA 0.355 4.705 4.350 -0.000 0.000 0.322 120 T C -1.684 173.051 174.700 0.058 0.000 1.387 120 T CA -0.796 61.331 62.100 0.045 0.000 1.041 120 T CB 0.956 69.854 68.868 0.051 0.000 1.287 120 T HN 0.214 nan 8.240 nan 0.000 0.491 121 N N 2.321 121.057 118.700 0.061 0.000 2.408 121 N HA 0.560 5.300 4.740 -0.000 0.000 0.280 121 N C -1.193 174.369 175.510 0.087 0.000 1.002 121 N CA -0.316 52.777 53.050 0.070 0.000 0.907 121 N CB 1.945 40.465 38.487 0.057 0.000 1.161 121 N HN 0.384 nan 8.380 nan 0.000 0.488 122 V N 4.615 124.599 119.914 0.117 0.000 2.448 122 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 122 V C 0.036 176.217 176.094 0.145 0.000 1.025 122 V CA -0.737 61.654 62.300 0.152 0.000 0.859 122 V CB 1.786 33.745 31.823 0.227 0.000 0.988 122 V HN 0.478 nan 8.190 nan 0.000 0.431 123 I N 3.943 124.570 120.570 0.095 0.000 2.412 123 I HA 0.829 4.999 4.170 -0.000 0.000 0.296 123 I C 0.636 176.747 176.117 -0.010 0.000 0.987 123 I CA 0.055 61.382 61.300 0.045 0.000 1.180 123 I CB 1.362 39.367 38.000 0.008 0.000 1.340 123 I HN 0.738 nan 8.210 nan 0.000 0.455 124 G N 3.565 112.310 108.800 -0.092 0.000 2.721 124 G HA2 0.777 4.737 3.960 -0.000 0.000 0.296 124 G HA3 0.777 4.737 3.960 -0.000 0.000 0.296 124 G C -1.988 172.681 174.900 -0.385 0.000 1.383 124 G CA -0.586 44.296 45.100 -0.363 0.000 0.788 124 G HN 0.762 nan 8.290 nan 0.000 0.500 125 A N -0.616 121.868 122.820 -0.560 0.000 2.356 125 A HA 0.733 5.053 4.320 -0.000 0.000 0.310 125 A C -1.120 176.270 177.584 -0.322 0.000 1.075 125 A CA -0.534 51.289 52.037 -0.357 0.000 0.746 125 A CB 1.988 20.826 19.000 -0.270 0.000 1.221 125 A HN 1.158 nan 8.150 nan 0.000 0.443 126 V N 3.551 123.362 119.914 -0.171 0.000 2.370 126 V HA 0.491 4.611 4.120 -0.000 0.000 0.283 126 V C 0.049 176.093 176.094 -0.083 0.000 1.023 126 V CA -0.321 61.966 62.300 -0.022 0.000 0.857 126 V CB 1.281 33.148 31.823 0.074 0.000 0.985 126 V HN 0.924 nan 8.190 nan 0.000 0.443 127 R N 4.786 125.272 120.500 -0.024 0.000 2.599 127 R HA 0.739 5.079 4.340 -0.000 0.000 0.295 127 R C -1.668 174.662 176.300 0.052 0.000 0.963 127 R CA -0.700 55.341 56.100 -0.099 0.000 0.883 127 R CB 2.319 32.569 30.300 -0.084 0.000 1.171 127 R HN 0.791 nan 8.270 nan 0.000 0.450 128 Y N -1.818 118.466 120.300 -0.026 0.000 2.565 128 Y HA 0.564 5.114 4.550 -0.000 0.000 0.330 128 Y C -0.338 175.593 175.900 0.051 0.000 1.150 128 Y CA -1.380 56.726 58.100 0.011 0.000 1.055 128 Y CB 0.530 38.998 38.460 0.013 0.000 1.337 128 Y HN 0.668 nan 8.280 nan 0.000 0.457 129 G N 1.190 110.141 108.800 0.253 0.000 2.621 129 G HA2 0.442 4.402 3.960 -0.000 0.000 0.271 129 G HA3 0.442 4.402 3.960 -0.000 0.000 0.271 129 G C -1.460 173.700 174.900 0.433 0.000 1.236 129 G CA -0.034 45.196 45.100 0.216 0.000 0.958 129 G HN 1.144 nan 8.290 nan 0.000 0.512 130 Y N -2.028 118.372 120.300 0.166 0.000 2.744 130 Y HA 0.672 5.222 4.550 -0.000 0.000 0.330 130 Y C -0.783 175.203 175.900 0.143 0.000 1.263 130 Y CA -1.689 56.523 58.100 0.186 0.000 1.065 130 Y CB 0.995 39.610 38.460 0.258 0.000 1.306 130 Y HN 0.798 nan 8.280 nan 0.000 0.459 131 N N -0.094 118.727 118.700 0.202 0.000 2.825 131 N HA 0.588 5.328 4.740 -0.000 0.000 0.253 131 N C -2.277 173.354 175.510 0.202 0.000 1.426 131 N CA -1.064 52.019 53.050 0.055 0.000 0.851 131 N CB 1.714 40.211 38.487 0.018 0.000 1.470 131 N HN 0.564 nan 8.380 nan 0.000 0.517 132 L N 0.407 121.685 121.223 0.092 0.000 2.309 132 L HA 0.541 4.881 4.340 -0.000 0.000 0.282 132 L C 0.091 176.981 176.870 0.034 0.000 1.036 132 L CA -0.235 54.631 54.840 0.043 0.000 0.806 132 L CB 0.787 42.818 42.059 -0.047 0.000 1.220 132 L HN 0.811 nan 8.230 nan 0.000 0.429 133 K N 2.308 122.739 120.400 0.053 0.000 2.375 133 K HA 0.497 4.817 4.320 -0.000 0.000 0.249 133 K C -1.018 175.625 176.600 0.072 0.000 0.942 133 K CA -0.684 55.638 56.287 0.058 0.000 0.806 133 K CB 2.117 34.658 32.500 0.068 0.000 1.227 133 K HN 0.531 nan 8.250 nan 0.000 0.430 134 N N 1.574 120.307 118.700 0.054 0.000 2.362 134 N HA 0.216 4.956 4.740 -0.000 0.000 0.298 134 N C -1.447 174.107 175.510 0.074 0.000 1.048 134 N CA -0.534 52.548 53.050 0.054 0.000 0.858 134 N CB 1.338 39.835 38.487 0.018 0.000 1.218 134 N HN 0.489 nan 8.380 nan 0.000 0.488 135 D N 0.662 121.124 120.400 0.103 0.000 2.370 135 D HA -0.073 4.567 4.640 -0.000 0.000 0.235 135 D C 0.904 177.230 176.300 0.043 0.000 1.228 135 D CA 0.199 54.251 54.000 0.087 0.000 0.884 135 D CB 0.506 41.364 40.800 0.098 0.000 1.201 135 D HN 0.561 nan 8.370 nan 0.000 0.456 136 D N 0.387 120.805 120.400 0.032 0.000 2.218 136 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 136 D C 0.283 176.594 176.300 0.018 0.000 1.007 136 D CA 1.231 55.243 54.000 0.020 0.000 0.879 136 D CB -0.658 40.152 40.800 0.016 0.000 0.918 136 D HN 0.598 nan 8.370 nan 0.000 0.449 137 N N -1.225 117.487 118.700 0.021 0.000 2.573 137 N HA 0.424 5.164 4.740 -0.000 0.000 0.262 137 N C 0.868 176.386 175.510 0.013 0.000 1.029 137 N CA -0.182 52.876 53.050 0.014 0.000 0.882 137 N CB 2.290 40.784 38.487 0.012 0.000 1.204 137 N HN 0.041 nan 8.380 nan 0.000 0.519 138 G N 0.920 109.724 108.800 0.007 0.000 5.359 138 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.333 138 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.333 138 G C 0.065 174.958 174.900 -0.012 0.000 1.365 138 G CA 0.480 45.578 45.100 -0.004 0.000 1.008 138 G HN 0.714 nan 8.290 nan 0.000 0.816 139 V N 3.432 123.336 119.914 -0.017 0.000 2.694 139 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 139 V C 0.812 176.852 176.094 -0.090 0.000 1.054 139 V CA 1.485 63.746 62.300 -0.066 0.000 1.161 139 V CB 0.994 32.770 31.823 -0.079 0.000 0.916 139 V HN 0.982 nan 8.190 nan 0.000 0.490 140 Q N 4.356 124.054 119.800 -0.170 0.000 2.282 140 Q HA 0.541 4.881 4.340 -0.000 0.000 0.260 140 Q C -0.882 174.929 176.000 -0.316 0.000 0.964 140 Q CA -0.669 55.039 55.803 -0.158 0.000 0.880 140 Q CB 1.838 30.504 28.738 -0.120 0.000 1.286 140 Q HN 0.771 nan 8.270 nan 0.000 0.445 141 H N 2.134 121.165 119.070 -0.065 0.000 2.569 141 H HA 0.342 4.898 4.556 -0.000 0.000 0.357 141 H C -0.681 174.612 175.328 -0.059 0.000 1.153 141 H CA -0.724 55.306 56.048 -0.029 0.000 1.193 141 H CB 1.007 30.789 29.762 0.033 0.000 1.602 141 H HN 0.584 nan 8.280 nan 0.000 0.523 142 F N 0.951 121.002 119.950 0.168 0.000 2.490 142 F HA 0.072 4.599 4.527 -0.000 0.000 0.336 142 F C 1.031 176.896 175.800 0.108 0.000 1.178 142 F CA 0.319 58.390 58.000 0.118 0.000 1.301 142 F CB 0.563 39.519 39.000 -0.074 0.000 1.175 142 F HN 0.477 nan 8.300 nan 0.000 0.593 143 E N 1.376 121.777 120.200 0.335 0.000 2.316 143 E HA 0.398 4.748 4.350 -0.000 0.000 0.254 143 E C -1.751 174.945 176.600 0.160 0.000 0.902 143 E CA -0.510 55.994 56.400 0.173 0.000 0.801 143 E CB 1.229 31.006 29.700 0.128 0.000 1.270 143 E HN 0.377 nan 8.360 nan 0.000 0.414 144 V N 4.775 124.703 119.914 0.023 0.000 2.508 144 V HA 0.057 4.177 4.120 -0.000 0.000 0.281 144 V C 0.483 176.530 176.094 -0.079 0.000 1.041 144 V CA 0.051 62.291 62.300 -0.099 0.000 1.016 144 V CB 0.994 32.559 31.823 -0.430 0.000 0.984 144 V HN 0.758 nan 8.190 nan 0.000 0.478 145 Q N 5.677 125.492 119.800 0.025 0.000 2.316 145 Q HA 0.312 4.652 4.340 -0.000 0.000 0.215 145 Q C -2.310 173.686 176.000 -0.007 0.000 1.020 145 Q CA -1.775 54.048 55.803 0.034 0.000 0.970 145 Q CB 0.224 29.021 28.738 0.098 0.000 1.187 145 Q HN 0.481 nan 8.270 nan 0.000 0.546 146 P HA -0.085 nan 4.420 nan 0.000 0.258 146 P C -1.293 176.053 177.300 0.078 0.000 1.187 146 P CA 0.366 63.484 63.100 0.031 0.000 0.767 146 P CB 0.275 32.001 31.700 0.044 0.000 0.770 147 E N 1.231 121.478 120.200 0.078 0.000 2.369 147 E HA 0.428 4.778 4.350 -0.000 0.000 0.255 147 E C 0.668 177.358 176.600 0.150 0.000 1.172 147 E CA -0.594 55.912 56.400 0.178 0.000 0.932 147 E CB -0.142 29.681 29.700 0.206 0.000 1.040 147 E HN 0.394 nan 8.360 nan 0.000 0.454 148 T N -2.157 112.487 114.554 0.149 0.000 2.940 148 T HA 0.684 5.034 4.350 -0.000 0.000 0.288 148 T C -1.105 173.703 174.700 0.181 0.000 1.045 148 T CA -0.955 61.229 62.100 0.141 0.000 1.018 148 T CB 0.698 69.616 68.868 0.083 0.000 1.151 148 T HN 0.406 nan 8.240 nan 0.000 0.529 149 F N 0.943 120.910 119.950 0.028 0.000 2.539 149 F HA 0.606 5.133 4.527 -0.000 0.000 0.318 149 F C -0.925 174.870 175.800 -0.008 0.000 1.135 149 F CA -0.376 57.624 58.000 0.001 0.000 0.915 149 F CB 2.009 41.035 39.000 0.043 0.000 1.176 149 F HN 0.752 nan 8.300 nan 0.000 0.440 150 T N 5.302 119.332 114.554 -0.873 0.000 2.779 150 T HA 0.215 4.565 4.350 -0.000 0.000 0.280 150 T C -0.941 173.211 174.700 -0.913 0.000 0.987 150 T CA -0.454 61.280 62.100 -0.610 0.000 0.966 150 T CB 1.002 69.671 68.868 -0.332 0.000 0.933 150 T HN 0.780 nan 8.240 nan 0.000 0.442 151 c N 4.448 122.779 118.600 -0.448 0.000 2.416 151 c HA 0.263 4.833 4.570 -0.000 0.000 0.355 151 c C 1.551 175.556 174.090 -0.142 0.000 1.211 151 c CA -0.198 56.010 56.329 -0.202 0.000 1.699 151 c CB -1.658 40.917 42.510 0.109 0.000 2.310 151 c HN 1.008 nan 8.230 nan 0.000 0.539 152 E N 2.018 122.124 120.200 -0.155 0.000 2.166 152 E HA 0.073 4.423 4.350 -0.000 0.000 0.192 152 E C 0.508 177.086 176.600 -0.037 0.000 0.967 152 E CA 0.420 56.760 56.400 -0.101 0.000 0.840 152 E CB 0.367 29.995 29.700 -0.120 0.000 0.795 152 E HN 0.633 nan 8.360 nan 0.000 0.470 153 S N -0.619 115.078 115.700 -0.004 0.000 2.542 153 S HA 0.227 4.697 4.470 -0.000 0.000 0.276 153 S C -0.075 174.556 174.600 0.052 0.000 1.148 153 S CA -0.753 57.460 58.200 0.021 0.000 0.886 153 S CB 0.921 64.129 63.200 0.012 0.000 1.109 153 S HN 0.288 nan 8.310 nan 0.000 0.458 154 I N 1.929 122.532 120.570 0.055 0.000 3.854 154 I HA 0.627 4.797 4.170 -0.000 0.000 0.312 154 I C 1.209 177.359 176.117 0.055 0.000 1.273 154 I CA 0.321 61.662 61.300 0.068 0.000 1.298 154 I CB -0.381 37.664 38.000 0.074 0.000 1.071 154 I HN 0.984 nan 8.210 nan 0.000 0.428 155 G N 2.225 111.051 108.800 0.042 0.000 2.496 155 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.243 155 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.243 155 G C -0.448 174.471 174.900 0.032 0.000 1.176 155 G CA 0.025 45.147 45.100 0.035 0.000 0.940 155 G HN 0.507 nan 8.290 nan 0.000 0.573 156 E N 2.111 122.328 120.200 0.029 0.000 2.489 156 E HA 0.371 4.721 4.350 -0.000 0.000 0.232 156 E C -2.398 174.218 176.600 0.025 0.000 0.990 156 E CA -1.504 54.911 56.400 0.026 0.000 0.768 156 E CB 1.984 31.696 29.700 0.020 0.000 1.270 156 E HN 0.425 nan 8.360 nan 0.000 0.423 157 P HA 0.063 nan 4.420 nan 0.000 0.272 157 P C -0.587 176.718 177.300 0.008 0.000 1.223 157 P CA -0.305 62.810 63.100 0.025 0.000 0.784 157 P CB 0.984 32.707 31.700 0.038 0.000 0.923 158 K N 2.505 122.902 120.400 -0.006 0.000 2.299 158 K HA 0.328 4.648 4.320 -0.000 0.000 0.268 158 K C -0.433 176.123 176.600 -0.073 0.000 1.075 158 K CA -0.409 55.863 56.287 -0.024 0.000 0.936 158 K CB 0.039 32.532 32.500 -0.011 0.000 1.228 158 K HN 0.332 nan 8.250 nan 0.000 0.454 159 I N 3.267 123.789 120.570 -0.081 0.000 2.359 159 I HA 0.256 4.426 4.170 -0.000 0.000 0.294 159 I C -0.026 176.000 176.117 -0.151 0.000 0.987 159 I CA -0.396 60.806 61.300 -0.164 0.000 1.225 159 I CB 1.659 39.611 38.000 -0.079 0.000 1.366 159 I HN 0.524 nan 8.210 nan 0.000 0.466 160 T N 7.064 121.480 114.554 -0.231 0.000 2.841 160 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 160 T C -0.038 174.589 174.700 -0.122 0.000 0.991 160 T CA -0.480 61.538 62.100 -0.136 0.000 0.966 160 T CB 1.741 70.545 68.868 -0.106 0.000 0.962 160 T HN 0.244 nan 8.240 nan 0.000 0.438 161 L N 2.456 123.657 121.223 -0.036 0.000 2.360 161 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 161 L C 1.103 177.984 176.870 0.017 0.000 1.057 161 L CA -0.938 53.915 54.840 0.021 0.000 0.803 161 L CB 1.569 43.651 42.059 0.040 0.000 1.207 161 L HN 0.737 nan 8.230 nan 0.000 0.445 162 S N 0.050 115.774 115.700 0.040 0.000 2.585 162 S HA 0.005 4.475 4.470 -0.000 0.000 0.273 162 S C 1.122 175.738 174.600 0.027 0.000 1.339 162 S CA 0.046 58.265 58.200 0.032 0.000 1.028 162 S CB 1.515 64.740 63.200 0.043 0.000 0.906 162 S HN 0.704 nan 8.310 nan 0.000 0.528 163 S N 1.419 117.131 115.700 0.020 0.000 2.356 163 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 163 S C 1.391 176.003 174.600 0.021 0.000 1.032 163 S CA 1.660 59.869 58.200 0.016 0.000 1.005 163 S CB -1.021 62.186 63.200 0.013 0.000 0.867 163 S HN 0.816 nan 8.310 nan 0.000 0.449 164 D N 1.309 121.725 120.400 0.028 0.000 2.149 164 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 164 D C 1.949 178.279 176.300 0.051 0.000 1.001 164 D CA 1.044 55.066 54.000 0.037 0.000 0.849 164 D CB -0.569 40.254 40.800 0.038 0.000 0.939 164 D HN 0.369 nan 8.370 nan 0.000 0.449 165 L N 0.753 122.009 121.223 0.054 0.000 2.012 165 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 165 L C 2.191 179.074 176.870 0.021 0.000 1.073 165 L CA 1.439 56.317 54.840 0.063 0.000 0.748 165 L CB -0.205 41.892 42.059 0.064 0.000 0.891 165 L HN 0.025 nan 8.230 nan 0.000 0.431 166 S N -0.525 115.179 115.700 0.007 0.000 2.383 166 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 166 S C 1.944 176.530 174.600 -0.024 0.000 1.026 166 S CA 1.372 59.561 58.200 -0.020 0.000 0.981 166 S CB -0.238 62.956 63.200 -0.011 0.000 0.818 166 S HN 0.507 nan 8.310 nan 0.000 0.472 167 S N 2.582 118.282 115.700 -0.000 0.000 2.368 167 S HA 0.021 4.491 4.470 -0.000 0.000 0.224 167 S C 2.299 176.905 174.600 0.010 0.000 1.029 167 S CA 0.871 59.073 58.200 0.004 0.000 0.988 167 S CB -0.674 62.536 63.200 0.017 0.000 0.838 167 S HN 0.622 nan 8.310 nan 0.000 0.462 168 A N 1.715 124.559 122.820 0.039 0.000 1.908 168 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 168 A C 2.171 179.744 177.584 -0.019 0.000 1.181 168 A CA 1.286 53.387 52.037 0.107 0.000 0.627 168 A CB -0.751 18.391 19.000 0.238 0.000 0.818 168 A HN 0.447 nan 8.150 nan 0.000 0.445 169 L N -0.995 120.112 121.223 -0.193 0.000 2.023 169 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 169 L C 2.560 179.317 176.870 -0.189 0.000 1.073 169 L CA 1.569 56.184 54.840 -0.374 0.000 0.745 169 L CB -0.710 41.140 42.059 -0.348 0.000 0.900 169 L HN 0.416 nan 8.230 nan 0.000 0.435 170 E N 0.521 120.659 120.200 -0.102 0.000 2.035 170 E HA -0.352 3.998 4.350 -0.000 0.000 0.204 170 E C 2.111 178.686 176.600 -0.042 0.000 1.025 170 E CA 2.130 58.494 56.400 -0.060 0.000 0.835 170 E CB -0.234 29.446 29.700 -0.033 0.000 0.764 170 E HN 0.344 nan 8.360 nan 0.000 0.457 171 K N 0.951 121.340 120.400 -0.018 0.000 2.074 171 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 171 K C 2.028 178.639 176.600 0.018 0.000 1.048 171 K CA 2.025 58.318 56.287 0.010 0.000 0.926 171 K CB -0.112 32.409 32.500 0.034 0.000 0.713 171 K HN 0.085 nan 8.250 nan 0.000 0.444 172 D N 0.005 120.414 120.400 0.015 0.000 2.224 172 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 172 D C 1.766 178.071 176.300 0.009 0.000 0.965 172 D CA 1.434 55.467 54.000 0.055 0.000 0.852 172 D CB 0.169 41.065 40.800 0.161 0.000 0.947 172 D HN 0.441 nan 8.370 nan 0.000 0.494 173 S N -0.332 115.343 115.700 -0.043 0.000 2.406 173 S HA 0.201 4.671 4.470 -0.000 0.000 0.224 173 S C 1.481 176.074 174.600 -0.013 0.000 1.030 173 S CA 0.787 58.968 58.200 -0.032 0.000 0.958 173 S CB -0.345 62.821 63.200 -0.056 0.000 0.811 173 S HN 0.448 nan 8.310 nan 0.000 0.489 183 E N 2.182 122.387 120.200 0.008 0.000 2.277 183 E HA 0.449 4.799 4.350 -0.000 0.000 0.274 183 E C -1.675 174.928 176.600 0.005 0.000 1.022 183 E CA -1.183 55.222 56.400 0.008 0.000 0.853 183 E CB 0.792 30.497 29.700 0.008 0.000 1.086 183 E HN 0.333 nan 8.360 nan 0.000 0.397 184 P HA 0.083 nan 4.420 nan 0.000 0.261 184 P C 0.961 178.269 177.300 0.012 0.000 1.268 184 P CA 0.282 63.388 63.100 0.009 0.000 0.833 184 P CB 0.101 31.806 31.700 0.008 0.000 1.231 185 L N -1.366 119.863 121.223 0.011 0.000 2.549 185 L HA 0.113 4.453 4.340 -0.000 0.000 0.229 185 L C 2.332 179.218 176.870 0.027 0.000 1.158 185 L CA 1.068 55.917 54.840 0.016 0.000 0.842 185 L CB -1.170 40.894 42.059 0.009 0.000 0.952 185 L HN -0.138 nan 8.230 nan 0.000 0.452 186 K N 0.956 121.371 120.400 0.025 0.000 2.148 186 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 186 K C 1.802 178.425 176.600 0.037 0.000 1.050 186 K CA 1.634 57.939 56.287 0.031 0.000 0.942 186 K CB -0.151 32.363 32.500 0.024 0.000 0.724 186 K HN 0.374 nan 8.250 nan 0.000 0.446 187 T N 1.164 115.737 114.554 0.032 0.000 2.821 187 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 187 T C 1.592 176.319 174.700 0.046 0.000 1.046 187 T CA 0.997 63.118 62.100 0.036 0.000 1.139 187 T CB -0.157 68.728 68.868 0.028 0.000 0.871 187 T HN 0.115 nan 8.240 nan 0.000 0.454 188 L N 1.381 122.631 121.223 0.044 0.000 2.023 188 L HA 0.173 4.513 4.340 -0.000 0.000 0.205 188 L C 2.623 179.542 176.870 0.082 0.000 1.073 188 L CA 1.580 56.451 54.840 0.052 0.000 0.745 188 L CB -0.647 41.434 42.059 0.037 0.000 0.900 188 L HN 0.042 nan 8.230 nan 0.000 0.435 189 R N -0.966 119.587 120.500 0.089 0.000 2.119 189 R HA -0.243 4.097 4.340 -0.000 0.000 0.246 189 R C 2.332 178.706 176.300 0.123 0.000 1.146 189 R CA 2.139 58.314 56.100 0.125 0.000 0.962 189 R CB -0.256 30.105 30.300 0.102 0.000 0.863 189 R HN 0.558 nan 8.270 nan 0.000 0.442 190 Q N -0.645 119.209 119.800 0.091 0.000 1.990 190 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 190 Q C 2.138 178.194 176.000 0.092 0.000 0.980 190 Q CA 1.568 57.422 55.803 0.085 0.000 0.832 190 Q CB -0.129 28.648 28.738 0.065 0.000 0.897 190 Q HN 0.488 nan 8.270 nan 0.000 0.427 191 A N 0.765 123.636 122.820 0.085 0.000 1.978 191 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 191 A C 2.170 179.817 177.584 0.105 0.000 1.170 191 A CA 1.776 53.865 52.037 0.087 0.000 0.636 191 A CB -0.679 18.363 19.000 0.071 0.000 0.810 191 A HN 0.469 nan 8.150 nan 0.000 0.448 192 A N -0.099 122.798 122.820 0.127 0.000 1.872 192 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 192 A C 2.102 179.732 177.584 0.075 0.000 1.187 192 A CA 1.384 53.520 52.037 0.165 0.000 0.614 192 A CB -0.550 18.607 19.000 0.261 0.000 0.826 192 A HN 0.482 nan 8.150 nan 0.000 0.442 193 I N -0.433 120.196 120.570 0.098 0.000 2.179 193 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 193 I C 2.546 178.712 176.117 0.082 0.000 1.088 193 I CA 1.197 62.542 61.300 0.075 0.000 1.357 193 I CB -0.610 37.453 38.000 0.105 0.000 1.051 193 I HN 0.370 nan 8.210 nan 0.000 0.409 194 c N 0.921 119.591 118.600 0.116 0.000 2.398 194 c HA -0.171 4.399 4.570 -0.000 0.000 0.276 194 c C 2.783 176.958 174.090 0.143 0.000 1.222 194 c CA 0.835 57.264 56.329 0.168 0.000 1.746 194 c CB -0.958 41.648 42.510 0.160 0.000 2.039 194 c HN 0.417 nan 8.230 nan 0.000 0.470 195 K N 0.484 120.938 120.400 0.090 0.000 2.155 195 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 195 K C 1.724 178.317 176.600 -0.011 0.000 1.052 195 K CA 1.073 57.396 56.287 0.061 0.000 0.948 195 K CB -0.380 32.162 32.500 0.071 0.000 0.728 195 K HN 0.571 nan 8.250 nan 0.000 0.448 196 I N 0.989 121.522 120.570 -0.061 0.000 2.252 196 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 196 I C 2.469 178.514 176.117 -0.121 0.000 1.102 196 I CA 1.068 62.283 61.300 -0.141 0.000 1.385 196 I CB -0.384 37.483 38.000 -0.223 0.000 1.064 196 I HN 0.032 nan 8.210 nan 0.000 0.414 197 A N 0.287 123.067 122.820 -0.066 0.000 1.898 197 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 197 A C 2.336 179.695 177.584 -0.375 0.000 1.181 197 A CA 1.702 53.678 52.037 -0.101 0.000 0.620 197 A CB -0.608 18.476 19.000 0.139 0.000 0.819 197 A HN 0.485 nan 8.150 nan 0.000 0.442 198 E N 0.061 120.062 120.200 -0.332 0.000 2.118 198 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 198 E C 2.089 178.568 176.600 -0.201 0.000 0.992 198 E CA 1.089 57.265 56.400 -0.374 0.000 0.804 198 E CB -0.245 29.468 29.700 0.023 0.000 0.741 198 E HN 0.531 nan 8.360 nan 0.000 0.458 199 A N 0.447 123.190 122.820 -0.129 0.000 1.933 199 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 199 A C 2.454 179.966 177.584 -0.120 0.000 1.175 199 A CA 1.344 53.331 52.037 -0.083 0.000 0.628 199 A CB -0.840 18.118 19.000 -0.071 0.000 0.814 199 A HN 0.518 nan 8.150 nan 0.000 0.444 200 C N -2.268 116.899 119.300 -0.222 0.000 2.440 200 C HA -0.073 4.387 4.460 -0.000 0.000 0.278 200 C C 2.420 177.154 174.990 -0.425 0.000 1.295 200 C CA 0.804 59.631 59.018 -0.318 0.000 1.738 200 C CB -1.585 25.895 27.740 -0.433 0.000 1.987 200 C HN 0.705 nan 8.230 nan 0.000 0.492 201 Y N 0.442 120.582 120.300 -0.267 0.000 2.457 201 Y HA 0.070 4.620 4.550 -0.000 0.000 0.292 201 Y C 2.166 178.024 175.900 -0.070 0.000 1.125 201 Y CA 0.839 58.818 58.100 -0.200 0.000 1.254 201 Y CB -0.473 37.752 38.460 -0.391 0.000 1.012 201 Y HN 0.280 nan 8.280 nan 0.000 0.555 202 I N -1.429 119.165 120.570 0.040 0.000 2.286 202 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 202 I C 2.454 178.609 176.117 0.064 0.000 1.115 202 I CA 1.247 62.589 61.300 0.071 0.000 1.392 202 I CB -0.336 37.716 38.000 0.086 0.000 1.065 202 I HN 0.022 nan 8.210 nan 0.000 0.418 203 S N -0.118 115.635 115.700 0.087 0.000 2.368 203 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 203 S C 2.075 176.698 174.600 0.038 0.000 1.029 203 S CA 1.157 59.447 58.200 0.150 0.000 0.988 203 S CB -0.087 63.260 63.200 0.244 0.000 0.838 203 S HN 0.204 nan 8.310 nan 0.000 0.462 204 V N 1.215 121.138 119.914 0.016 0.000 2.270 204 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 204 V C 2.286 178.425 176.094 0.075 0.000 1.043 204 V CA 1.493 63.826 62.300 0.055 0.000 1.014 204 V CB -0.644 31.230 31.823 0.085 0.000 0.645 204 V HN 0.341 nan 8.190 nan 0.000 0.447 205 V N 0.376 120.341 119.914 0.084 0.000 2.407 205 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 205 V C 2.463 178.484 176.094 -0.121 0.000 1.055 205 V CA 2.252 64.551 62.300 -0.002 0.000 1.049 205 V CB -1.117 30.707 31.823 0.001 0.000 0.662 205 V HN 0.730 nan 8.190 nan 0.000 0.455 206 H N 1.119 120.036 119.070 -0.256 0.000 2.353 206 H HA -0.214 4.342 4.556 -0.000 0.000 0.298 206 H C 2.136 177.243 175.328 -0.368 0.000 1.103 206 H CA 2.312 58.089 56.048 -0.452 0.000 1.293 206 H CB -0.001 29.170 29.762 -0.986 0.000 1.372 206 H HN 0.405 nan 8.280 nan 0.000 0.501 207 N N 0.575 119.136 118.700 -0.232 0.000 2.171 207 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 207 N C 2.390 177.945 175.510 0.075 0.000 1.021 207 N CA 1.016 54.024 53.050 -0.069 0.000 0.854 207 N CB -0.316 38.232 38.487 0.102 0.000 0.994 207 N HN 0.419 nan 8.380 nan 0.000 0.426 208 I N 0.944 121.544 120.570 0.050 0.000 2.163 208 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 208 I C 2.557 178.572 176.117 -0.170 0.000 1.085 208 I CA 1.063 62.353 61.300 -0.017 0.000 1.347 208 I CB -0.200 37.787 38.000 -0.021 0.000 1.044 208 I HN 0.119 nan 8.210 nan 0.000 0.408 209 R N 1.290 121.639 120.500 -0.251 0.000 2.105 209 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 209 R C 2.269 178.422 176.300 -0.245 0.000 1.135 209 R CA 1.719 57.651 56.100 -0.280 0.000 0.967 209 R CB -0.265 29.842 30.300 -0.321 0.000 0.861 209 R HN 0.385 nan 8.270 nan 0.000 0.442 210 A N 0.428 123.066 122.820 -0.303 0.000 1.929 210 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 210 A C 2.190 179.713 177.584 -0.103 0.000 1.176 210 A CA 1.587 53.488 52.037 -0.227 0.000 0.628 210 A CB -0.628 18.212 19.000 -0.266 0.000 0.816 210 A HN 0.628 nan 8.150 nan 0.000 0.444 211 S N 0.610 116.244 115.700 -0.111 0.000 2.356 211 S HA -0.076 4.394 4.470 -0.000 0.000 0.223 211 S C 2.154 176.772 174.600 0.029 0.000 1.032 211 S CA 1.557 59.646 58.200 -0.185 0.000 1.005 211 S CB -0.906 61.856 63.200 -0.730 0.000 0.867 211 S HN 1.017 nan 8.310 nan 0.000 0.449 212 A N 2.124 124.965 122.820 0.035 0.000 1.948 212 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 212 A C 2.264 179.961 177.584 0.188 0.000 1.177 212 A CA 1.963 54.100 52.037 0.168 0.000 0.636 212 A CB -0.727 18.298 19.000 0.042 0.000 0.815 212 A HN 0.671 nan 8.150 nan 0.000 0.449 213 K N -0.896 119.503 120.400 -0.002 0.000 2.057 213 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 213 K C 1.515 178.017 176.600 -0.164 0.000 1.050 213 K CA 1.507 57.707 56.287 -0.145 0.000 0.935 213 K CB -0.271 32.140 32.500 -0.148 0.000 0.715 213 K HN 0.520 nan 8.250 nan 0.000 0.439 214 I N 0.593 121.114 120.570 -0.081 0.000 2.761 214 I HA -0.068 4.102 4.170 -0.000 0.000 0.261 214 I C 0.522 176.624 176.117 -0.026 0.000 1.198 214 I CA 0.793 62.008 61.300 -0.142 0.000 1.482 214 I CB -0.047 37.794 38.000 -0.265 0.000 1.100 214 I HN -0.036 nan 8.210 nan 0.000 0.445 215 L N 0.619 121.915 121.223 0.121 0.000 2.354 215 L HA 0.491 4.831 4.340 -0.000 0.000 0.269 215 L C -2.519 174.511 176.870 0.266 0.000 1.005 215 L CA -2.109 52.798 54.840 0.113 0.000 0.819 215 L CB 1.765 43.731 42.059 -0.154 0.000 1.311 215 L HN -0.290 nan 8.230 nan 0.000 0.423 216 P HA 0.041 nan 4.420 nan 0.000 0.268 216 P C 0.183 177.463 177.300 -0.032 0.000 1.205 216 P CA -0.136 62.744 63.100 -0.368 0.000 0.771 216 P CB 0.933 32.486 31.700 -0.245 0.000 0.858 217 A N 2.971 125.752 122.820 -0.064 0.000 2.084 217 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 217 A C 2.108 179.896 177.584 0.340 0.000 1.161 217 A CA 2.289 54.416 52.037 0.150 0.000 0.653 217 A CB -1.564 17.113 19.000 -0.538 0.000 0.802 217 A HN 0.615 nan 8.150 nan 0.000 0.457 218 S N -0.426 115.341 115.700 0.112 0.000 2.453 218 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 218 S C 1.838 176.484 174.600 0.075 0.000 1.005 218 S CA 1.316 59.588 58.200 0.120 0.000 0.949 218 S CB -0.553 62.660 63.200 0.021 0.000 0.774 218 S HN 0.523 nan 8.310 nan 0.000 0.510 219 S N 1.492 117.155 115.700 -0.062 0.000 2.402 219 S HA 0.092 4.562 4.470 -0.000 0.000 0.229 219 S C 1.164 175.564 174.600 -0.333 0.000 1.021 219 S CA 0.906 58.962 58.200 -0.241 0.000 0.974 219 S CB -0.688 62.264 63.200 -0.413 0.000 0.800 219 S HN 0.619 nan 8.310 nan 0.000 0.484 220 F N 0.721 120.577 119.950 -0.156 0.000 2.546 220 F HA 0.216 4.743 4.527 -0.000 0.000 0.298 220 F C 0.027 175.319 175.800 -0.847 0.000 1.120 220 F CA 0.210 57.910 58.000 -0.499 0.000 1.456 220 F CB -0.275 38.376 39.000 -0.581 0.000 1.088 220 F HN 0.057 nan 8.300 nan 0.000 0.572 221 F N -0.033 120.002 119.950 0.141 0.000 2.828 221 F HA 0.303 4.830 4.527 -0.000 0.000 0.355 221 F C 0.037 175.856 175.800 0.032 0.000 1.200 221 F CA -1.764 56.285 58.000 0.080 0.000 1.062 221 F CB 0.552 39.615 39.000 0.105 0.000 1.351 221 F HN -0.199 nan 8.300 nan 0.000 0.504 222 E N 0.000 120.287 120.200 0.144 0.000 2.725 222 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 222 E CA 0.000 56.450 56.400 0.084 0.000 0.976 222 E CB 0.000 29.719 29.700 0.031 0.000 0.812 222 E HN 0.000 nan 8.360 nan 0.000 0.440