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 1i8l_1_B DATA FIRST_RESID 1 DATA SEQUENCE VIHVTKEVKE VATLScGHNV SVEELAQTRI YWQKEKKMVL TMMSGDMNIW DATA SEQUENCE PEYKNRTIFD ITNNLSIVIL ALRPSDEGTY EcVVLKYEKD AFKREHLAEV DATA SEQUENCE TLSVKADFPT PSISDFEIPT SNIRRIIcST SGGFPEPHLS WLENGEELNA DATA SEQUENCE INTTVSQDPE TELYAVSSKL DFNMTTNHSF McLIKYGHLR VNQTFNWNT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.919 176.094 -0.292 0.000 1.182 1 V CA 0.000 62.217 62.300 -0.139 0.000 1.235 1 V CB 0.000 31.743 31.823 -0.134 0.000 1.184 2 I N 1.753 122.115 120.570 -0.347 0.000 2.646 2 I HA 0.648 4.818 4.170 -0.000 0.000 0.299 2 I C -0.903 174.911 176.117 -0.504 0.000 1.036 2 I CA -0.236 60.852 61.300 -0.353 0.000 1.074 2 I CB 1.999 39.942 38.000 -0.096 0.000 1.258 2 I HN 0.840 nan 8.210 nan 0.000 0.430 3 H N 4.945 124.049 119.070 0.056 0.000 2.762 3 H HA 0.439 4.995 4.556 -0.000 0.000 0.310 3 H C -0.713 174.643 175.328 0.047 0.000 1.004 3 H CA -0.492 55.590 56.048 0.055 0.000 1.267 3 H CB 1.931 31.720 29.762 0.046 0.000 1.437 3 H HN 0.139 nan 8.280 nan 0.000 0.498 4 V N 3.656 123.644 119.914 0.124 0.000 2.481 4 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 4 V C 0.404 176.546 176.094 0.080 0.000 1.042 4 V CA -0.406 61.940 62.300 0.077 0.000 0.928 4 V CB 1.680 33.523 31.823 0.033 0.000 0.986 4 V HN 0.778 nan 8.190 nan 0.000 0.462 5 T N 4.871 119.461 114.554 0.061 0.000 2.881 5 T HA 0.611 4.961 4.350 -0.000 0.000 0.291 5 T C -0.656 174.064 174.700 0.033 0.000 0.990 5 T CA -0.913 61.218 62.100 0.052 0.000 0.976 5 T CB 1.468 70.368 68.868 0.054 0.000 0.970 5 T HN 0.477 nan 8.240 nan 0.000 0.438 6 K N 2.038 122.454 120.400 0.026 0.000 2.508 6 K HA 0.431 4.751 4.320 -0.000 0.000 0.260 6 K C -0.383 176.224 176.600 0.012 0.000 0.949 6 K CA -0.897 55.398 56.287 0.014 0.000 0.834 6 K CB 2.286 34.786 32.500 0.001 0.000 1.365 6 K HN 0.502 nan 8.250 nan 0.000 0.437 7 E N 1.105 121.309 120.200 0.008 0.000 2.392 7 E HA 0.111 4.461 4.350 -0.000 0.000 0.259 7 E C 0.539 177.134 176.600 -0.008 0.000 1.108 7 E CA -0.370 56.033 56.400 0.004 0.000 0.916 7 E CB 0.617 30.319 29.700 0.004 0.000 0.989 7 E HN 0.407 nan 8.360 nan 0.000 0.432 8 V N -1.676 118.228 119.914 -0.017 0.000 3.376 8 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 8 V C 1.355 177.431 176.094 -0.029 0.000 1.100 8 V CA 0.493 62.774 62.300 -0.033 0.000 1.126 8 V CB 0.174 31.969 31.823 -0.048 0.000 1.085 8 V HN 0.939 nan 8.190 nan 0.000 0.480 9 K N -0.608 119.771 120.400 -0.034 0.000 3.443 9 K HA -0.322 3.998 4.320 -0.000 0.000 0.323 9 K C 0.735 177.322 176.600 -0.022 0.000 0.757 9 K CA 2.113 58.383 56.287 -0.028 0.000 1.417 9 K CB -2.340 30.145 32.500 -0.026 0.000 1.338 9 K HN 1.257 nan 8.250 nan 0.000 0.459 10 E N -0.126 120.063 120.200 -0.019 0.000 2.376 10 E HA 0.503 4.853 4.350 -0.000 0.000 0.254 10 E C -0.137 176.451 176.600 -0.019 0.000 1.213 10 E CA 0.016 56.407 56.400 -0.015 0.000 0.945 10 E CB 1.128 30.822 29.700 -0.010 0.000 1.057 10 E HN 0.450 nan 8.360 nan 0.000 0.479 11 V N 0.663 120.566 119.914 -0.019 0.000 2.713 11 V HA 0.642 4.762 4.120 -0.000 0.000 0.307 11 V C -0.243 175.831 176.094 -0.032 0.000 1.052 11 V CA -0.344 61.940 62.300 -0.026 0.000 0.967 11 V CB 1.262 33.069 31.823 -0.025 0.000 1.019 11 V HN 0.745 nan 8.190 nan 0.000 0.459 12 A N 2.272 125.063 122.820 -0.049 0.000 2.393 12 A HA 0.823 5.143 4.320 -0.000 0.000 0.306 12 A C -0.398 177.126 177.584 -0.099 0.000 1.050 12 A CA -0.513 51.485 52.037 -0.065 0.000 0.724 12 A CB 1.718 20.675 19.000 -0.072 0.000 1.248 12 A HN 0.736 nan 8.150 nan 0.000 0.424 13 T N 2.872 117.371 114.554 -0.092 0.000 2.812 13 T HA 0.560 4.910 4.350 -0.000 0.000 0.282 13 T C -0.631 174.000 174.700 -0.116 0.000 0.990 13 T CA -0.227 61.806 62.100 -0.111 0.000 0.960 13 T CB 0.688 69.518 68.868 -0.063 0.000 0.948 13 T HN 0.465 nan 8.240 nan 0.000 0.438 14 L N 2.671 123.776 121.223 -0.197 0.000 2.295 14 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 14 L C 0.693 177.603 176.870 0.068 0.000 1.018 14 L CA -0.823 53.944 54.840 -0.122 0.000 0.841 14 L CB 1.390 43.265 42.059 -0.307 0.000 1.218 14 L HN 0.596 nan 8.230 nan 0.000 0.424 15 S N 1.288 117.090 115.700 0.170 0.000 2.585 15 S HA 0.047 4.517 4.470 -0.000 0.000 0.273 15 S C 0.829 175.681 174.600 0.420 0.000 1.339 15 S CA -0.506 57.847 58.200 0.254 0.000 1.028 15 S CB 1.208 64.493 63.200 0.141 0.000 0.906 15 S HN 0.820 nan 8.310 nan 0.000 0.528 16 c N 3.471 122.314 118.600 0.405 0.000 2.791 16 c HA 0.451 5.021 4.570 -0.000 0.000 0.270 16 c C 1.615 175.821 174.090 0.193 0.000 1.257 16 c CA 0.314 56.798 56.329 0.258 0.000 1.699 16 c CB -2.135 40.513 42.510 0.229 0.000 1.904 16 c HN 1.302 nan 8.230 nan 0.000 0.603 17 G N 1.310 110.203 108.800 0.155 0.000 2.341 17 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.292 17 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.292 17 G C -0.125 174.755 174.900 -0.034 0.000 1.021 17 G CA 1.254 46.410 45.100 0.093 0.000 0.905 17 G HN 1.126 nan 8.290 nan 0.000 0.508 18 H N -1.225 117.719 119.070 -0.210 0.000 3.093 18 H HA 0.472 5.027 4.556 -0.000 0.000 0.312 18 H C -0.611 174.625 175.328 -0.152 0.000 1.213 18 H CA -0.189 55.648 56.048 -0.352 0.000 1.366 18 H CB 0.526 29.716 29.762 -0.953 0.000 1.998 18 H HN 0.356 nan 8.280 nan 0.000 0.522 19 N N 2.423 120.774 118.700 -0.582 0.000 2.405 19 N HA 0.656 5.396 4.740 -0.000 0.000 0.285 19 N C -1.610 173.657 175.510 -0.405 0.000 1.262 19 N CA -0.825 52.018 53.050 -0.345 0.000 0.773 19 N CB 2.245 40.623 38.487 -0.181 0.000 1.490 19 N HN 0.283 nan 8.380 nan 0.000 0.486 20 V N 0.013 119.819 119.914 -0.180 0.000 2.656 20 V HA 0.609 4.729 4.120 -0.000 0.000 0.307 20 V C -0.027 176.025 176.094 -0.071 0.000 1.051 20 V CA -0.977 61.260 62.300 -0.105 0.000 0.893 20 V CB 1.559 33.376 31.823 -0.010 0.000 0.999 20 V HN 0.934 nan 8.190 nan 0.000 0.426 21 S N 2.724 118.390 115.700 -0.057 0.000 2.592 21 S HA 0.265 4.735 4.470 -0.000 0.000 0.271 21 S C 1.381 175.966 174.600 -0.025 0.000 1.326 21 S CA -0.061 58.112 58.200 -0.045 0.000 1.024 21 S CB 1.488 64.666 63.200 -0.038 0.000 0.921 21 S HN 1.188 nan 8.310 nan 0.000 0.527 22 V N -0.359 119.539 119.914 -0.028 0.000 2.392 22 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 22 V C 2.066 178.157 176.094 -0.005 0.000 1.059 22 V CA 2.033 64.323 62.300 -0.017 0.000 1.051 22 V CB -1.656 30.154 31.823 -0.022 0.000 0.658 22 V HN 0.850 nan 8.190 nan 0.000 0.455 23 E N 1.007 121.202 120.200 -0.009 0.000 2.147 23 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 23 E C 2.152 178.753 176.600 0.003 0.000 1.005 23 E CA 2.166 58.563 56.400 -0.005 0.000 0.810 23 E CB -0.333 29.363 29.700 -0.008 0.000 0.736 23 E HN 0.831 nan 8.360 nan 0.000 0.460 24 E N -0.427 119.778 120.200 0.008 0.000 2.364 24 E HA 0.105 4.455 4.350 -0.000 0.000 0.196 24 E C 1.747 178.375 176.600 0.047 0.000 0.990 24 E CA -0.130 56.284 56.400 0.024 0.000 0.886 24 E CB 0.141 29.856 29.700 0.025 0.000 0.866 24 E HN 0.157 nan 8.360 nan 0.000 0.493 25 L N 0.962 122.214 121.223 0.047 0.000 2.197 25 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 25 L C 2.542 179.463 176.870 0.084 0.000 1.095 25 L CA 1.045 55.930 54.840 0.075 0.000 0.764 25 L CB -0.774 41.326 42.059 0.068 0.000 0.897 25 L HN 0.175 nan 8.230 nan 0.000 0.436 26 A N 0.223 123.078 122.820 0.058 0.000 1.892 26 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 26 A C 1.643 179.267 177.584 0.066 0.000 1.188 26 A CA 1.774 53.840 52.037 0.049 0.000 0.631 26 A CB -0.350 18.661 19.000 0.018 0.000 0.822 26 A HN 0.533 nan 8.150 nan 0.000 0.447 27 Q N 0.010 119.848 119.800 0.064 0.000 2.404 27 Q HA 0.405 4.745 4.340 -0.000 0.000 0.368 27 Q C -0.718 175.419 176.000 0.228 0.000 0.939 27 Q CA 0.117 55.964 55.803 0.074 0.000 1.099 27 Q CB 0.626 29.318 28.738 -0.077 0.000 1.284 27 Q HN 0.323 nan 8.270 nan 0.000 0.421 28 T N -0.094 114.622 114.554 0.270 0.000 2.906 28 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 28 T C -0.955 173.862 174.700 0.195 0.000 1.061 28 T CA -0.779 61.487 62.100 0.276 0.000 1.000 28 T CB 1.776 70.738 68.868 0.156 0.000 1.103 28 T HN 0.072 nan 8.240 nan 0.000 0.486 29 R N 1.510 122.029 120.500 0.031 0.000 2.502 29 R HA 0.671 5.011 4.340 -0.000 0.000 0.300 29 R C -1.384 174.686 176.300 -0.383 0.000 0.984 29 R CA -0.429 55.509 56.100 -0.270 0.000 0.882 29 R CB 0.817 30.739 30.300 -0.629 0.000 1.180 29 R HN 0.555 nan 8.270 nan 0.000 0.444 30 I N 4.536 124.916 120.570 -0.316 0.000 2.436 30 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 30 I C -1.103 174.858 176.117 -0.260 0.000 1.010 30 I CA -0.957 60.184 61.300 -0.266 0.000 1.098 30 I CB 1.474 39.481 38.000 0.011 0.000 1.266 30 I HN 0.497 nan 8.210 nan 0.000 0.434 31 Y N 4.059 124.260 120.300 -0.165 0.000 2.350 31 Y HA 0.382 4.932 4.550 -0.000 0.000 0.338 31 Y C -0.945 174.807 175.900 -0.246 0.000 0.961 31 Y CA -1.441 56.557 58.100 -0.170 0.000 1.100 31 Y CB 1.462 39.818 38.460 -0.174 0.000 1.179 31 Y HN 0.474 nan 8.280 nan 0.000 0.454 32 W N 4.661 125.936 121.300 -0.040 0.000 2.411 32 W HA 0.611 5.271 4.660 -0.000 0.000 0.317 32 W C -0.804 175.623 176.519 -0.153 0.000 1.030 32 W CA -0.456 56.838 57.345 -0.086 0.000 1.239 32 W CB 1.451 30.822 29.460 -0.148 0.000 1.304 32 W HN 0.419 nan 8.180 nan 0.000 0.437 33 Q N 2.662 122.526 119.800 0.106 0.000 2.331 33 Q HA 0.491 4.831 4.340 -0.000 0.000 0.272 33 Q C -1.279 174.695 176.000 -0.044 0.000 1.062 33 Q CA -1.332 54.431 55.803 -0.067 0.000 0.806 33 Q CB 2.860 31.496 28.738 -0.170 0.000 1.312 33 Q HN 0.348 nan 8.270 nan 0.000 0.431 34 K N 2.238 122.521 120.400 -0.195 0.000 2.265 34 K HA 0.257 4.577 4.320 -0.000 0.000 0.267 34 K C -0.625 175.810 176.600 -0.274 0.000 0.994 34 K CA 0.054 56.075 56.287 -0.443 0.000 0.860 34 K CB 0.877 32.904 32.500 -0.788 0.000 1.099 34 K HN 0.799 nan 8.250 nan 0.000 0.448 35 E N 1.829 121.897 120.200 -0.219 0.000 3.132 35 E HA -0.258 4.092 4.350 -0.000 0.000 0.362 35 E C -0.334 176.186 176.600 -0.132 0.000 1.473 35 E CA 1.612 57.928 56.400 -0.141 0.000 1.471 35 E CB -0.484 29.141 29.700 -0.124 0.000 1.727 35 E HN 0.610 nan 8.360 nan 0.000 0.509 36 K N 0.262 120.587 120.400 -0.125 0.000 2.438 36 K HA 0.289 4.609 4.320 -0.000 0.000 0.205 36 K C -0.195 176.301 176.600 -0.173 0.000 1.033 36 K CA 0.734 56.937 56.287 -0.139 0.000 1.089 36 K CB 0.884 33.317 32.500 -0.112 0.000 0.857 36 K HN 0.326 nan 8.250 nan 0.000 0.522 37 K N 1.044 121.341 120.400 -0.173 0.000 2.144 37 K HA 0.416 4.736 4.320 -0.000 0.000 0.270 37 K C 0.263 176.669 176.600 -0.323 0.000 1.005 37 K CA -0.448 55.720 56.287 -0.199 0.000 0.932 37 K CB 0.353 32.791 32.500 -0.105 0.000 1.021 37 K HN -0.085 nan 8.250 nan 0.000 0.462 38 M N 3.178 122.434 119.600 -0.574 0.000 2.146 38 M HA 0.165 4.645 4.480 -0.000 0.000 0.352 38 M C 0.991 176.857 176.300 -0.723 0.000 1.343 38 M CA -0.473 54.264 55.300 -0.939 0.000 1.115 38 M CB 0.741 32.134 32.600 -2.012 0.000 1.657 38 M HN 0.470 nan 8.290 nan 0.000 0.471 39 V N 4.561 124.214 119.914 -0.435 0.000 2.374 39 V HA 0.238 4.358 4.120 -0.000 0.000 0.241 39 V C 0.676 176.739 176.094 -0.052 0.000 1.034 39 V CA 0.967 63.019 62.300 -0.413 0.000 1.037 39 V CB 0.228 31.741 31.823 -0.517 0.000 0.682 39 V HN 0.819 nan 8.190 nan 0.000 0.463 40 L N -1.212 120.019 121.223 0.013 0.000 2.724 40 L HA 0.691 5.031 4.340 -0.000 0.000 0.258 40 L C -1.302 175.674 176.870 0.176 0.000 0.967 40 L CA -0.471 54.506 54.840 0.230 0.000 0.891 40 L CB 2.224 44.305 42.059 0.036 0.000 1.456 40 L HN 0.153 nan 8.230 nan 0.000 0.416 41 T N 0.549 115.275 114.554 0.287 0.000 2.921 41 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 41 T C -0.574 174.212 174.700 0.143 0.000 1.013 41 T CA -0.455 61.785 62.100 0.232 0.000 0.990 41 T CB 1.640 70.743 68.868 0.392 0.000 1.023 41 T HN 0.784 nan 8.240 nan 0.000 0.447 42 M N 5.242 124.888 119.600 0.076 0.000 2.754 42 M HA 0.459 4.939 4.480 -0.000 0.000 0.327 42 M C -0.811 175.552 176.300 0.106 0.000 1.288 42 M CA -1.106 54.280 55.300 0.143 0.000 1.324 42 M CB 0.034 32.810 32.600 0.295 0.000 1.169 42 M HN 0.600 nan 8.290 nan 0.000 0.494 43 M N 2.802 122.468 119.600 0.110 0.000 2.383 43 M HA 0.222 4.702 4.480 -0.000 0.000 0.337 43 M C 0.292 176.646 176.300 0.091 0.000 1.422 43 M CA 0.192 55.540 55.300 0.081 0.000 1.333 43 M CB -0.917 31.746 32.600 0.105 0.000 1.488 43 M HN 0.727 nan 8.290 nan 0.000 0.454 44 S N 2.907 118.667 115.700 0.099 0.000 3.356 44 S HA -0.129 4.341 4.470 -0.000 0.000 0.376 44 S C 1.281 175.938 174.600 0.096 0.000 0.924 44 S CA 0.938 59.212 58.200 0.122 0.000 1.316 44 S CB -1.228 62.060 63.200 0.146 0.000 0.922 44 S HN 1.200 nan 8.310 nan 0.000 0.553 45 G N 1.110 109.970 108.800 0.100 0.000 2.812 45 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 45 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 45 G C -0.323 174.635 174.900 0.097 0.000 1.275 45 G CA 0.114 45.267 45.100 0.088 0.000 0.769 45 G HN 0.650 nan 8.290 nan 0.000 0.527 46 D N 1.951 122.404 120.400 0.089 0.000 2.424 46 D HA 0.464 5.104 4.640 -0.000 0.000 0.244 46 D C 0.656 177.022 176.300 0.110 0.000 1.134 46 D CA 0.182 54.233 54.000 0.086 0.000 0.881 46 D CB 1.377 42.217 40.800 0.067 0.000 1.191 46 D HN 0.343 nan 8.370 nan 0.000 0.445 47 M N 2.092 121.757 119.600 0.108 0.000 2.283 47 M HA 0.287 4.767 4.480 -0.000 0.000 0.314 47 M C -0.632 175.721 176.300 0.087 0.000 1.153 47 M CA -0.195 55.181 55.300 0.127 0.000 1.084 47 M CB 0.740 33.422 32.600 0.137 0.000 1.468 47 M HN 0.235 nan 8.290 nan 0.000 0.474 48 N N 2.821 121.579 118.700 0.096 0.000 3.392 48 N HA 0.260 5.000 4.740 -0.000 0.000 0.223 48 N C -2.237 173.343 175.510 0.118 0.000 1.137 48 N CA -0.216 52.859 53.050 0.042 0.000 0.991 48 N CB 0.816 39.315 38.487 0.021 0.000 1.602 48 N HN 0.701 nan 8.380 nan 0.000 0.702 49 I N 1.631 122.234 120.570 0.056 0.000 2.441 49 I HA 0.426 4.596 4.170 -0.000 0.000 0.295 49 I C 0.387 176.583 176.117 0.131 0.000 0.994 49 I CA -0.777 60.629 61.300 0.176 0.000 1.144 49 I CB 1.692 39.771 38.000 0.133 0.000 1.314 49 I HN 0.198 nan 8.210 nan 0.000 0.445 50 W N 5.981 127.341 121.300 0.099 0.000 2.218 50 W HA 0.170 4.830 4.660 -0.000 0.000 0.326 50 W C -1.555 175.060 176.519 0.161 0.000 1.276 50 W CA -1.120 56.304 57.345 0.132 0.000 1.210 50 W CB 1.000 30.558 29.460 0.164 0.000 1.143 50 W HN 0.353 nan 8.180 nan 0.000 0.563 51 P HA -0.304 nan 4.420 nan 0.000 0.222 51 P C 1.035 178.379 177.300 0.073 0.000 1.159 51 P CA 2.542 65.693 63.100 0.085 0.000 0.920 51 P CB 0.102 31.833 31.700 0.052 0.000 0.793 52 E N -2.854 117.389 120.200 0.072 0.000 2.331 52 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 52 E C 1.152 177.489 176.600 -0.438 0.000 1.008 52 E CA 1.004 57.281 56.400 -0.206 0.000 0.843 52 E CB -0.271 29.232 29.700 -0.328 0.000 0.761 52 E HN 0.498 nan 8.360 nan 0.000 0.507 53 Y N -1.088 119.269 120.300 0.094 0.000 2.467 53 Y HA 0.144 4.694 4.550 -0.000 0.000 0.259 53 Y C 1.772 177.702 175.900 0.049 0.000 1.084 53 Y CA -0.346 57.794 58.100 0.068 0.000 1.275 53 Y CB 0.185 38.697 38.460 0.086 0.000 1.208 53 Y HN -0.215 nan 8.280 nan 0.000 0.511 54 K N 1.334 121.849 120.400 0.192 0.000 2.393 54 K HA -0.328 3.992 4.320 -0.000 0.000 0.213 54 K C 0.960 177.605 176.600 0.075 0.000 0.942 54 K CA 2.561 58.912 56.287 0.106 0.000 0.932 54 K CB -0.419 32.110 32.500 0.048 0.000 1.087 54 K HN 0.224 nan 8.250 nan 0.000 0.504 55 N N -1.383 117.348 118.700 0.053 0.000 2.184 55 N HA 0.141 4.881 4.740 -0.000 0.000 0.206 55 N C -0.233 175.295 175.510 0.030 0.000 1.151 55 N CA 0.146 53.216 53.050 0.033 0.000 0.878 55 N CB 0.600 39.094 38.487 0.013 0.000 1.014 55 N HN 0.258 nan 8.380 nan 0.000 0.512 56 R N -1.123 119.404 120.500 0.046 0.000 2.543 56 R HA 0.271 4.611 4.340 -0.000 0.000 0.323 56 R C -0.273 176.057 176.300 0.049 0.000 1.002 56 R CA -0.100 56.020 56.100 0.033 0.000 1.106 56 R CB 0.323 30.631 30.300 0.013 0.000 1.280 56 R HN -0.010 nan 8.270 nan 0.000 0.549 57 T N -1.617 112.979 114.554 0.069 0.000 2.876 57 T HA 0.666 5.016 4.350 -0.000 0.000 0.289 57 T C -0.264 174.459 174.700 0.038 0.000 1.014 57 T CA -0.742 61.385 62.100 0.046 0.000 0.986 57 T CB 1.962 70.866 68.868 0.061 0.000 1.021 57 T HN 0.004 nan 8.240 nan 0.000 0.458 58 I N 2.673 123.254 120.570 0.018 0.000 2.436 58 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 58 I C -0.926 175.247 176.117 0.092 0.000 1.010 58 I CA -1.001 60.327 61.300 0.047 0.000 1.098 58 I CB 1.851 39.861 38.000 0.016 0.000 1.266 58 I HN 0.630 nan 8.210 nan 0.000 0.434 59 F N 6.387 126.306 119.950 -0.052 0.000 2.462 59 F HA 0.219 4.746 4.527 -0.000 0.000 0.354 59 F C 0.694 176.482 175.800 -0.020 0.000 1.192 59 F CA -1.185 56.785 58.000 -0.050 0.000 1.173 59 F CB -0.130 38.873 39.000 0.006 0.000 1.402 59 F HN 0.383 nan 8.300 nan 0.000 0.595 60 D N 6.295 126.654 120.400 -0.068 0.000 2.662 60 D HA 0.028 4.668 4.640 -0.000 0.000 0.228 60 D C 1.713 177.814 176.300 -0.332 0.000 1.093 60 D CA 0.280 54.174 54.000 -0.177 0.000 1.075 60 D CB -0.343 40.411 40.800 -0.075 0.000 1.122 60 D HN 0.613 nan 8.370 nan 0.000 0.475 61 I N 0.369 120.528 120.570 -0.685 0.000 2.113 61 I HA -0.404 3.765 4.170 -0.000 0.000 0.242 61 I C 2.254 178.204 176.117 -0.278 0.000 1.057 61 I CA 1.797 62.695 61.300 -0.671 0.000 1.314 61 I CB -0.796 36.832 38.000 -0.619 0.000 1.022 61 I HN 0.379 nan 8.210 nan 0.000 0.408 62 T N -1.604 112.830 114.554 -0.201 0.000 3.077 62 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 62 T C 0.858 175.505 174.700 -0.089 0.000 1.146 62 T CA 0.617 62.644 62.100 -0.121 0.000 1.091 62 T CB -0.493 68.317 68.868 -0.096 0.000 0.892 62 T HN 0.206 nan 8.240 nan 0.000 0.533 63 N N 1.657 120.308 118.700 -0.082 0.000 2.746 63 N HA 0.219 4.959 4.740 -0.000 0.000 0.250 63 N C -0.740 174.770 175.510 0.001 0.000 1.146 63 N CA -0.499 52.527 53.050 -0.040 0.000 0.828 63 N CB -0.623 37.844 38.487 -0.034 0.000 1.158 63 N HN 0.385 nan 8.380 nan 0.000 0.519 64 N N 2.650 121.351 118.700 0.001 0.000 2.708 64 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 64 N C -0.297 175.314 175.510 0.169 0.000 1.097 64 N CA 0.575 53.657 53.050 0.053 0.000 0.710 64 N CB -0.930 37.601 38.487 0.073 0.000 1.032 64 N HN 0.613 nan 8.380 nan 0.000 0.551 65 L N -2.141 119.175 121.223 0.154 0.000 3.905 65 L HA -0.297 4.043 4.340 -0.000 0.000 0.437 65 L C 0.123 177.397 176.870 0.673 0.000 1.152 65 L CA 0.467 55.540 54.840 0.388 0.000 0.935 65 L CB -2.123 40.216 42.059 0.466 0.000 1.841 65 L HN 0.257 nan 8.230 nan 0.000 0.998 66 S N 0.622 116.534 115.700 0.353 0.000 2.584 66 S HA 0.574 5.044 4.470 -0.000 0.000 0.270 66 S C 0.318 174.918 174.600 0.000 0.000 1.346 66 S CA -0.342 57.988 58.200 0.217 0.000 1.018 66 S CB 1.486 64.731 63.200 0.074 0.000 0.899 66 S HN 0.409 nan 8.310 nan 0.000 0.542 67 I N -1.246 119.057 120.570 -0.445 0.000 2.404 67 I HA 0.701 4.871 4.170 -0.000 0.000 0.293 67 I C -1.136 174.781 176.117 -0.332 0.000 0.992 67 I CA -1.117 59.878 61.300 -0.509 0.000 1.149 67 I CB 1.505 38.887 38.000 -1.030 0.000 1.315 67 I HN 0.180 nan 8.210 nan 0.000 0.446 68 V N 7.096 126.899 119.914 -0.185 0.000 2.334 68 V HA 0.423 4.543 4.120 -0.000 0.000 0.281 68 V C 0.148 176.185 176.094 -0.096 0.000 1.016 68 V CA -0.359 61.865 62.300 -0.126 0.000 0.832 68 V CB 1.377 33.159 31.823 -0.070 0.000 0.999 68 V HN 0.588 nan 8.190 nan 0.000 0.439 69 I N 6.323 126.833 120.570 -0.100 0.000 2.297 69 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 69 I C -0.322 175.776 176.117 -0.032 0.000 1.033 69 I CA -0.233 61.039 61.300 -0.045 0.000 1.253 69 I CB 0.999 38.977 38.000 -0.037 0.000 1.396 69 I HN 0.391 nan 8.210 nan 0.000 0.476 70 L N 6.663 127.876 121.223 -0.017 0.000 2.292 70 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 70 L C 0.703 177.564 176.870 -0.015 0.000 1.065 70 L CA -0.602 54.228 54.840 -0.017 0.000 0.806 70 L CB 1.178 43.230 42.059 -0.011 0.000 1.175 70 L HN 0.835 nan 8.230 nan 0.000 0.431 71 A N 3.962 126.769 122.820 -0.021 0.000 2.482 71 A HA -0.137 4.183 4.320 -0.000 0.000 0.283 71 A C -0.390 177.176 177.584 -0.031 0.000 1.411 71 A CA -0.217 51.804 52.037 -0.026 0.000 0.725 71 A CB -1.772 17.212 19.000 -0.026 0.000 1.140 71 A HN 0.654 nan 8.150 nan 0.000 0.375 72 L N 2.029 123.233 121.223 -0.032 0.000 2.410 72 L HA 0.318 4.658 4.340 -0.000 0.000 0.273 72 L C 1.170 178.006 176.870 -0.057 0.000 1.144 72 L CA 0.185 55.005 54.840 -0.034 0.000 0.863 72 L CB 0.550 42.592 42.059 -0.029 0.000 1.140 72 L HN 0.708 nan 8.230 nan 0.000 0.463 73 R N 5.212 125.670 120.500 -0.071 0.000 2.540 73 R HA 0.295 4.635 4.340 -0.000 0.000 0.287 73 R C -1.516 174.688 176.300 -0.160 0.000 0.980 73 R CA -1.687 54.340 56.100 -0.121 0.000 0.966 73 R CB 1.146 31.369 30.300 -0.128 0.000 1.106 73 R HN 0.393 nan 8.270 nan 0.000 0.480 74 P HA -0.216 nan 4.420 nan 0.000 0.216 74 P C 0.938 178.071 177.300 -0.279 0.000 1.150 74 P CA 1.554 64.428 63.100 -0.377 0.000 0.837 74 P CB 0.082 31.241 31.700 -0.901 0.000 0.786 75 S N -0.433 115.105 115.700 -0.270 0.000 2.440 75 S HA -0.192 4.278 4.470 -0.000 0.000 0.240 75 S C 1.634 176.208 174.600 -0.042 0.000 1.014 75 S CA 1.442 59.558 58.200 -0.140 0.000 0.980 75 S CB -1.299 61.831 63.200 -0.117 0.000 0.775 75 S HN 0.079 nan 8.310 nan 0.000 0.499 76 D N 2.141 122.534 120.400 -0.012 0.000 2.218 76 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 76 D C 0.901 177.327 176.300 0.211 0.000 0.976 76 D CA 1.185 55.266 54.000 0.135 0.000 0.853 76 D CB -0.504 40.364 40.800 0.114 0.000 0.939 76 D HN 0.870 nan 8.370 nan 0.000 0.481 77 E N 0.116 120.380 120.200 0.106 0.000 2.458 77 E HA 0.327 4.677 4.350 -0.000 0.000 0.264 77 E C 0.751 177.428 176.600 0.129 0.000 1.097 77 E CA 0.230 56.711 56.400 0.134 0.000 0.973 77 E CB 0.489 30.231 29.700 0.069 0.000 0.963 77 E HN 0.114 nan 8.360 nan 0.000 0.451 78 G N 0.261 109.150 108.800 0.149 0.000 2.332 78 G HA2 0.257 4.217 3.960 -0.000 0.000 0.265 78 G HA3 0.257 4.217 3.960 -0.000 0.000 0.265 78 G C -1.083 173.866 174.900 0.081 0.000 1.329 78 G CA -0.378 44.749 45.100 0.044 0.000 0.949 78 G HN 0.694 nan 8.290 nan 0.000 0.476 79 T N 1.260 115.784 114.554 -0.051 0.000 2.833 79 T HA 0.634 4.984 4.350 -0.000 0.000 0.297 79 T C -1.185 173.478 174.700 -0.062 0.000 1.015 79 T CA -0.023 62.096 62.100 0.032 0.000 0.963 79 T CB 0.493 69.379 68.868 0.029 0.000 0.955 79 T HN 0.404 nan 8.240 nan 0.000 0.449 80 Y N 2.243 122.594 120.300 0.086 0.000 2.376 80 Y HA 0.542 5.092 4.550 -0.000 0.000 0.325 80 Y C 0.846 176.801 175.900 0.092 0.000 1.199 80 Y CA -1.189 56.988 58.100 0.128 0.000 1.206 80 Y CB 1.120 39.727 38.460 0.245 0.000 1.229 80 Y HN 0.583 nan 8.280 nan 0.000 0.480 81 E N 0.503 120.815 120.200 0.187 0.000 2.308 81 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 81 E C -1.877 174.567 176.600 -0.261 0.000 0.890 81 E CA -0.942 55.437 56.400 -0.036 0.000 0.754 81 E CB 1.638 31.300 29.700 -0.063 0.000 1.207 81 E HN 0.609 nan 8.360 nan 0.000 0.426 82 c N 3.785 122.048 118.600 -0.562 0.000 2.281 82 c HA 0.612 5.182 4.570 -0.000 0.000 0.323 82 c C -0.563 173.260 174.090 -0.445 0.000 1.270 82 c CA -0.114 55.658 56.329 -0.928 0.000 1.559 82 c CB -0.171 41.414 42.510 -1.541 0.000 2.239 82 c HN 0.582 nan 8.230 nan 0.000 0.488 83 V N 7.244 126.968 119.914 -0.316 0.000 2.417 83 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 83 V C -0.144 175.820 176.094 -0.216 0.000 1.024 83 V CA -0.426 61.765 62.300 -0.182 0.000 0.861 83 V CB 1.502 33.310 31.823 -0.024 0.000 0.985 83 V HN 0.693 nan 8.190 nan 0.000 0.436 84 V N 6.588 126.425 119.914 -0.129 0.000 2.384 84 V HA 0.485 4.605 4.120 -0.000 0.000 0.287 84 V C -0.263 175.797 176.094 -0.056 0.000 1.020 84 V CA -0.421 61.839 62.300 -0.068 0.000 0.850 84 V CB 1.566 33.442 31.823 0.089 0.000 0.987 84 V HN 0.675 nan 8.190 nan 0.000 0.436 85 L N 5.008 126.183 121.223 -0.079 0.000 2.366 85 L HA 0.545 4.885 4.340 -0.000 0.000 0.266 85 L C 0.445 177.486 176.870 0.285 0.000 1.010 85 L CA -0.523 54.340 54.840 0.037 0.000 0.879 85 L CB 1.083 43.080 42.059 -0.104 0.000 1.228 85 L HN 0.720 nan 8.230 nan 0.000 0.439 86 K N 2.049 122.591 120.400 0.237 0.000 2.276 86 K HA 0.211 4.531 4.320 -0.000 0.000 0.283 86 K C -1.000 175.707 176.600 0.179 0.000 1.044 86 K CA -0.379 56.051 56.287 0.238 0.000 0.944 86 K CB 0.666 33.249 32.500 0.138 0.000 1.012 86 K HN 0.429 nan 8.250 nan 0.000 0.472 87 Y N 2.456 122.656 120.300 -0.167 0.000 2.486 87 Y HA 0.285 4.835 4.550 -0.000 0.000 0.348 87 Y C -0.245 175.489 175.900 -0.276 0.000 1.000 87 Y CA -0.209 57.542 58.100 -0.582 0.000 1.253 87 Y CB 0.446 38.181 38.460 -1.208 0.000 1.140 87 Y HN 0.762 nan 8.280 nan 0.000 0.526 88 E N 4.948 125.003 120.200 -0.241 0.000 2.199 88 E HA 0.465 4.815 4.350 -0.000 0.000 0.269 88 E C 0.735 177.233 176.600 -0.171 0.000 0.899 88 E CA 0.008 56.356 56.400 -0.088 0.000 0.772 88 E CB 1.529 31.189 29.700 -0.067 0.000 1.155 88 E HN 0.741 nan 8.360 nan 0.000 0.408 89 K N 2.678 123.077 120.400 -0.001 0.000 4.308 89 K HA -0.390 3.930 4.320 -0.000 0.000 0.233 89 K C 1.139 177.723 176.600 -0.027 0.000 0.710 89 K CA 2.826 59.120 56.287 0.012 0.000 0.749 89 K CB -2.558 29.927 32.500 -0.025 0.000 0.766 89 K HN 0.881 nan 8.250 nan 0.000 0.824 90 D N 1.041 121.355 120.400 -0.142 0.000 2.144 90 D HA 0.378 5.018 4.640 -0.000 0.000 0.200 90 D C 1.156 177.239 176.300 -0.362 0.000 0.978 90 D CA 1.677 55.584 54.000 -0.155 0.000 0.833 90 D CB -0.084 40.652 40.800 -0.106 0.000 0.961 90 D HN 1.577 nan 8.370 nan 0.000 0.470 91 A N -0.748 121.619 122.820 -0.755 0.000 2.410 91 A HA 0.428 4.748 4.320 -0.000 0.000 0.300 91 A C -1.579 175.461 177.584 -0.906 0.000 1.077 91 A CA -0.975 50.450 52.037 -1.021 0.000 0.610 91 A CB -0.233 18.596 19.000 -0.286 0.000 1.371 91 A HN -0.023 nan 8.150 nan 0.000 0.510 92 F N 1.148 120.825 119.950 -0.455 0.000 2.518 92 F HA 0.441 4.968 4.527 -0.000 0.000 0.359 92 F C 0.930 176.651 175.800 -0.131 0.000 1.118 92 F CA 1.205 59.095 58.000 -0.184 0.000 1.287 92 F CB 0.724 39.715 39.000 -0.016 0.000 1.132 92 F HN 0.367 nan 8.300 nan 0.000 0.587 93 K N 2.286 122.755 120.400 0.116 0.000 2.482 93 K HA 0.304 4.624 4.320 -0.000 0.000 0.251 93 K C -0.730 175.903 176.600 0.055 0.000 0.936 93 K CA -1.109 55.205 56.287 0.045 0.000 0.791 93 K CB 2.293 34.787 32.500 -0.011 0.000 1.213 93 K HN 0.495 nan 8.250 nan 0.000 0.428 94 R N 2.344 122.856 120.500 0.021 0.000 2.504 94 R HA -0.110 4.230 4.340 -0.000 0.000 0.291 94 R C 0.411 176.706 176.300 -0.009 0.000 0.974 94 R CA 0.783 56.879 56.100 -0.007 0.000 1.077 94 R CB 0.414 30.691 30.300 -0.039 0.000 0.926 94 R HN 0.766 nan 8.270 nan 0.000 0.407 95 E N 2.255 122.455 120.200 -0.000 0.000 2.413 95 E HA -0.029 4.321 4.350 -0.000 0.000 0.203 95 E C -0.698 175.858 176.600 -0.075 0.000 0.957 95 E CA 0.193 56.597 56.400 0.006 0.000 0.950 95 E CB 0.442 30.197 29.700 0.092 0.000 0.957 95 E HN 0.655 nan 8.360 nan 0.000 0.497 96 H N -1.113 117.813 119.070 -0.240 0.000 3.094 96 H HA 0.417 4.973 4.556 -0.000 0.000 0.335 96 H C -2.214 172.976 175.328 -0.231 0.000 1.254 96 H CA -0.735 55.101 56.048 -0.353 0.000 1.240 96 H CB 1.297 30.601 29.762 -0.764 0.000 1.936 96 H HN 0.017 nan 8.280 nan 0.000 0.536 97 L N 3.489 124.238 121.223 -0.790 0.000 2.464 97 L HA 0.918 5.258 4.340 -0.000 0.000 0.266 97 L C -1.520 174.986 176.870 -0.608 0.000 0.965 97 L CA -0.019 54.520 54.840 -0.502 0.000 0.833 97 L CB 1.505 43.380 42.059 -0.306 0.000 1.296 97 L HN 0.813 nan 8.230 nan 0.000 0.405 98 A N 3.743 126.362 122.820 -0.336 0.000 2.515 98 A HA 0.835 5.155 4.320 -0.000 0.000 0.298 98 A C -1.269 176.242 177.584 -0.122 0.000 1.059 98 A CA -0.536 51.392 52.037 -0.182 0.000 0.698 98 A CB 1.606 20.606 19.000 0.000 0.000 1.289 98 A HN 0.688 nan 8.150 nan 0.000 0.404 99 E N 0.597 120.764 120.200 -0.056 0.000 2.224 99 E HA 0.593 4.943 4.350 -0.000 0.000 0.265 99 E C -1.572 175.050 176.600 0.038 0.000 0.878 99 E CA -0.495 55.902 56.400 -0.004 0.000 0.759 99 E CB 2.186 31.874 29.700 -0.019 0.000 1.164 99 E HN 0.470 nan 8.360 nan 0.000 0.414 100 V N 2.117 122.110 119.914 0.132 0.000 2.680 100 V HA 0.497 4.617 4.120 -0.000 0.000 0.309 100 V C -0.126 176.089 176.094 0.202 0.000 1.052 100 V CA -0.869 61.512 62.300 0.136 0.000 0.908 100 V CB 1.970 33.907 31.823 0.191 0.000 1.001 100 V HN 0.829 nan 8.190 nan 0.000 0.431 101 T N 2.097 116.746 114.554 0.160 0.000 2.779 101 T HA 0.740 5.090 4.350 -0.000 0.000 0.280 101 T C -0.985 173.845 174.700 0.216 0.000 0.987 101 T CA -0.550 61.685 62.100 0.226 0.000 0.966 101 T CB 1.382 70.413 68.868 0.271 0.000 0.933 101 T HN 0.464 nan 8.240 nan 0.000 0.442 102 L N 3.644 125.022 121.223 0.258 0.000 2.307 102 L HA 0.751 5.091 4.340 -0.000 0.000 0.284 102 L C -0.306 176.658 176.870 0.156 0.000 1.023 102 L CA -0.172 54.780 54.840 0.186 0.000 0.810 102 L CB 1.906 44.082 42.059 0.196 0.000 1.231 102 L HN 0.949 nan 8.230 nan 0.000 0.423 103 S N 4.104 119.869 115.700 0.108 0.000 2.605 103 S HA 0.766 5.236 4.470 -0.000 0.000 0.308 103 S C -0.686 173.949 174.600 0.059 0.000 1.113 103 S CA -0.803 57.447 58.200 0.084 0.000 1.049 103 S CB 1.223 64.470 63.200 0.078 0.000 1.001 103 S HN 0.404 nan 8.310 nan 0.000 0.480 104 V N 2.487 122.427 119.914 0.044 0.000 2.539 104 V HA 0.588 4.708 4.120 -0.000 0.000 0.292 104 V C 0.046 176.159 176.094 0.033 0.000 1.045 104 V CA -0.695 61.618 62.300 0.021 0.000 0.945 104 V CB 1.441 33.255 31.823 -0.015 0.000 0.993 104 V HN 0.824 nan 8.190 nan 0.000 0.464 105 K N 2.455 122.873 120.400 0.031 0.000 2.182 105 K HA 0.803 5.123 4.320 -0.000 0.000 0.262 105 K C -0.214 176.412 176.600 0.043 0.000 0.957 105 K CA -0.138 56.179 56.287 0.049 0.000 0.842 105 K CB 1.725 34.252 32.500 0.045 0.000 1.099 105 K HN 0.838 nan 8.250 nan 0.000 0.438 106 A N 3.311 126.178 122.820 0.079 0.000 3.106 106 A HA 0.240 4.560 4.320 -0.000 0.000 0.227 106 A C -1.091 176.522 177.584 0.049 0.000 0.920 106 A CA -0.666 51.394 52.037 0.039 0.000 1.088 106 A CB -0.269 18.770 19.000 0.065 0.000 1.233 106 A HN 0.706 nan 8.150 nan 0.000 0.503 107 D N 0.088 120.563 120.400 0.126 0.000 2.423 107 D HA 0.327 4.967 4.640 -0.000 0.000 0.238 107 D C -0.147 176.156 176.300 0.005 0.000 1.142 107 D CA 0.978 55.140 54.000 0.270 0.000 0.884 107 D CB 0.270 41.213 40.800 0.239 0.000 1.199 107 D HN 0.342 nan 8.370 nan 0.000 0.438 108 F N 2.452 122.330 119.950 -0.119 0.000 2.412 108 F HA 0.234 4.761 4.527 -0.000 0.000 0.348 108 F C -1.226 174.517 175.800 -0.095 0.000 1.102 108 F CA -1.564 56.287 58.000 -0.248 0.000 1.196 108 F CB 0.496 39.157 39.000 -0.566 0.000 1.144 108 F HN 0.165 nan 8.300 nan 0.000 0.541 109 P HA 0.026 nan 4.420 nan 0.000 0.272 109 P C -0.565 176.780 177.300 0.075 0.000 1.240 109 P CA -0.369 62.778 63.100 0.078 0.000 0.791 109 P CB 0.437 32.171 31.700 0.056 0.000 0.978 110 T N 3.840 118.428 114.554 0.057 0.000 2.871 110 T HA 0.129 4.479 4.350 -0.000 0.000 0.296 110 T C -1.754 172.961 174.700 0.024 0.000 0.998 110 T CA -0.336 61.787 62.100 0.039 0.000 1.162 110 T CB -0.658 68.235 68.868 0.040 0.000 0.947 110 T HN 0.430 nan 8.240 nan 0.000 0.536 111 P HA 0.139 nan 4.420 nan 0.000 0.269 111 P C -0.616 176.686 177.300 0.003 0.000 1.215 111 P CA -0.476 62.606 63.100 -0.031 0.000 0.780 111 P CB 0.573 32.208 31.700 -0.109 0.000 0.898 112 S N 1.916 117.625 115.700 0.015 0.000 2.433 112 S HA 0.509 4.979 4.470 -0.000 0.000 0.310 112 S C 0.015 174.648 174.600 0.055 0.000 1.097 112 S CA -0.861 57.370 58.200 0.052 0.000 1.103 112 S CB 0.112 63.350 63.200 0.063 0.000 0.992 112 S HN 0.299 nan 8.310 nan 0.000 0.469 113 I N 4.015 124.640 120.570 0.092 0.000 2.377 113 I HA 0.214 4.384 4.170 -0.000 0.000 0.282 113 I C 0.758 176.908 176.117 0.055 0.000 1.091 113 I CA -0.404 60.944 61.300 0.080 0.000 1.207 113 I CB 0.417 38.507 38.000 0.150 0.000 1.429 113 I HN 0.799 nan 8.210 nan 0.000 0.491 114 S N 3.447 119.173 115.700 0.043 0.000 2.632 114 S HA 0.531 5.001 4.470 -0.000 0.000 0.267 114 S C -0.495 174.031 174.600 -0.124 0.000 1.276 114 S CA -0.632 57.608 58.200 0.067 0.000 0.998 114 S CB 1.672 64.970 63.200 0.165 0.000 0.953 114 S HN 0.594 nan 8.310 nan 0.000 0.547 115 D N -0.858 119.506 120.400 -0.059 0.000 2.559 115 D HA 0.739 5.379 4.640 -0.000 0.000 0.250 115 D C -0.854 175.401 176.300 -0.074 0.000 1.135 115 D CA -0.709 53.117 54.000 -0.290 0.000 0.955 115 D CB 0.898 41.656 40.800 -0.071 0.000 1.442 115 D HN 0.744 nan 8.370 nan 0.000 0.471 116 F N -4.451 115.559 119.950 0.099 0.000 2.686 116 F HA 0.601 5.128 4.527 -0.000 0.000 0.315 116 F C -0.382 175.444 175.800 0.044 0.000 1.088 116 F CA -1.066 56.986 58.000 0.087 0.000 1.034 116 F CB -0.191 38.843 39.000 0.056 0.000 1.280 116 F HN 0.491 nan 8.300 nan 0.000 0.463 117 E N 2.892 123.244 120.200 0.254 0.000 2.408 117 E HA 0.691 5.041 4.350 -0.000 0.000 0.259 117 E C -0.298 176.397 176.600 0.158 0.000 1.110 117 E CA 0.242 56.719 56.400 0.130 0.000 0.929 117 E CB 0.987 30.750 29.700 0.104 0.000 0.971 117 E HN 1.191 nan 8.360 nan 0.000 0.438 118 I N -2.997 117.612 120.570 0.065 0.000 3.264 118 I HA 0.640 4.810 4.170 -0.000 0.000 0.315 118 I C -2.030 174.094 176.117 0.012 0.000 1.154 118 I CA -2.393 58.941 61.300 0.057 0.000 0.962 118 I CB 1.797 39.829 38.000 0.054 0.000 1.265 118 I HN 0.287 nan 8.210 nan 0.000 0.463 119 P HA -0.112 nan 4.420 nan 0.000 0.216 119 P C 0.362 177.651 177.300 -0.019 0.000 1.154 119 P CA 1.386 64.482 63.100 -0.005 0.000 0.865 119 P CB -0.204 31.493 31.700 -0.006 0.000 0.789 120 T N 0.937 115.471 114.554 -0.033 0.000 2.933 120 T HA 0.095 4.445 4.350 -0.000 0.000 0.306 120 T C 0.498 175.161 174.700 -0.062 0.000 1.045 120 T CA 0.048 62.118 62.100 -0.051 0.000 1.143 120 T CB -0.110 68.715 68.868 -0.071 0.000 1.003 120 T HN 0.157 nan 8.240 nan 0.000 0.540 121 S N 2.249 117.915 115.700 -0.056 0.000 2.515 121 S HA 0.314 4.784 4.470 -0.000 0.000 0.285 121 S C 1.251 175.799 174.600 -0.087 0.000 1.265 121 S CA -0.171 57.996 58.200 -0.055 0.000 1.079 121 S CB -0.912 62.265 63.200 -0.039 0.000 0.877 121 S HN 1.242 nan 8.310 nan 0.000 0.493 122 N N -0.830 117.818 118.700 -0.087 0.000 2.681 122 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 122 N C 0.102 175.444 175.510 -0.280 0.000 1.133 122 N CA 1.403 54.374 53.050 -0.132 0.000 0.732 122 N CB -2.474 35.962 38.487 -0.085 0.000 1.107 122 N HN 2.186 nan 8.380 nan 0.000 0.559 123 I N -0.259 120.143 120.570 -0.281 0.000 2.371 123 I HA 0.788 4.958 4.170 -0.000 0.000 0.282 123 I C 0.370 176.227 176.117 -0.433 0.000 1.031 123 I CA -0.848 60.206 61.300 -0.409 0.000 1.180 123 I CB 0.704 38.548 38.000 -0.260 0.000 1.336 123 I HN 0.739 nan 8.210 nan 0.000 0.467 124 R N 3.993 124.047 120.500 -0.743 0.000 2.428 124 R HA 0.700 5.040 4.340 -0.000 0.000 0.294 124 R C 0.069 176.145 176.300 -0.374 0.000 1.000 124 R CA -0.671 55.135 56.100 -0.491 0.000 0.960 124 R CB 0.952 30.959 30.300 -0.487 0.000 1.076 124 R HN 0.888 nan 8.270 nan 0.000 0.475 125 R N 5.661 125.976 120.500 -0.309 0.000 2.393 125 R HA 0.351 4.691 4.340 -0.000 0.000 0.310 125 R C -0.594 175.309 176.300 -0.662 0.000 0.968 125 R CA -0.573 55.302 56.100 -0.375 0.000 0.867 125 R CB 0.708 30.852 30.300 -0.261 0.000 1.124 125 R HN 0.665 nan 8.270 nan 0.000 0.450 126 I N 2.101 122.382 120.570 -0.481 0.000 2.493 126 I HA 0.517 4.687 4.170 -0.000 0.000 0.298 126 I C -0.706 175.237 176.117 -0.290 0.000 0.998 126 I CA -1.068 59.920 61.300 -0.520 0.000 1.137 126 I CB 1.888 39.529 38.000 -0.598 0.000 1.310 126 I HN 0.487 nan 8.210 nan 0.000 0.445 127 I N 5.544 126.031 120.570 -0.139 0.000 2.418 127 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 127 I C -0.609 175.586 176.117 0.130 0.000 1.008 127 I CA -0.599 60.749 61.300 0.079 0.000 1.104 127 I CB 1.855 39.935 38.000 0.134 0.000 1.264 127 I HN 0.709 nan 8.210 nan 0.000 0.438 128 c N 5.679 124.398 118.600 0.199 0.000 2.307 128 c HA 0.757 5.327 4.570 -0.000 0.000 0.340 128 c C 0.355 174.417 174.090 -0.047 0.000 1.275 128 c CA 0.217 56.542 56.329 -0.007 0.000 1.811 128 c CB 0.077 42.367 42.510 -0.365 0.000 2.372 128 c HN 0.863 nan 8.230 nan 0.000 0.531 129 S N 2.490 118.165 115.700 -0.042 0.000 2.661 129 S HA 0.910 5.380 4.470 -0.000 0.000 0.285 129 S C -0.681 173.894 174.600 -0.041 0.000 1.138 129 S CA -0.472 57.709 58.200 -0.032 0.000 0.855 129 S CB 2.057 65.270 63.200 0.021 0.000 1.136 129 S HN 1.036 nan 8.310 nan 0.000 0.484 130 T N 0.758 115.301 114.554 -0.018 0.000 3.402 130 T HA 0.495 4.845 4.350 -0.000 0.000 0.413 130 T C -1.431 173.356 174.700 0.146 0.000 1.695 130 T CA -0.044 62.078 62.100 0.037 0.000 1.127 130 T CB 0.176 69.020 68.868 -0.039 0.000 1.562 130 T HN 1.066 nan 8.240 nan 0.000 0.470 131 S N 2.285 118.127 115.700 0.236 0.000 2.819 131 S HA 0.811 5.281 4.470 -0.000 0.000 0.299 131 S C 0.967 175.628 174.600 0.102 0.000 1.192 131 S CA 0.259 58.625 58.200 0.278 0.000 0.847 131 S CB 0.958 64.245 63.200 0.144 0.000 1.224 131 S HN 2.494 nan 8.310 nan 0.000 0.537 132 G N -0.434 108.373 108.800 0.011 0.000 2.249 132 G HA2 0.202 4.162 3.960 -0.000 0.000 0.273 132 G HA3 0.202 4.162 3.960 -0.000 0.000 0.273 132 G C 0.500 175.179 174.900 -0.369 0.000 1.036 132 G CA 0.407 45.437 45.100 -0.117 0.000 0.824 132 G HN 1.442 nan 8.290 nan 0.000 0.504 133 G N -1.590 106.706 108.800 -0.841 0.000 2.816 133 G HA2 0.913 4.873 3.960 -0.000 0.000 0.288 133 G HA3 0.913 4.873 3.960 -0.000 0.000 0.288 133 G C -1.169 173.428 174.900 -0.505 0.000 1.334 133 G CA -0.870 43.388 45.100 -1.404 0.000 0.978 133 G HN 1.079 nan 8.290 nan 0.000 0.493 134 F N 0.601 120.383 119.950 -0.280 0.000 2.688 134 F HA 0.578 5.105 4.527 -0.000 0.000 0.308 134 F C -2.358 173.625 175.800 0.305 0.000 1.117 134 F CA -1.293 56.810 58.000 0.173 0.000 0.976 134 F CB 2.487 41.568 39.000 0.134 0.000 1.291 134 F HN 0.467 nan 8.300 nan 0.000 0.439 135 P HA 0.084 nan 4.420 nan 0.000 0.318 135 P C -0.999 175.841 177.300 -0.767 0.000 1.309 135 P CA -0.237 62.115 63.100 -1.247 0.000 0.736 135 P CB 0.393 31.526 31.700 -0.945 0.000 1.440 136 E N 1.165 120.659 120.200 -1.177 0.000 2.585 136 E HA 0.020 4.370 4.350 -0.000 0.000 0.252 136 E C -1.732 174.317 176.600 -0.917 0.000 0.981 136 E CA -1.228 54.283 56.400 -1.482 0.000 0.943 136 E CB -0.033 29.059 29.700 -1.013 0.000 0.923 136 E HN 0.193 nan 8.360 nan 0.000 0.486 137 P HA 0.150 nan 4.420 nan 0.000 0.276 137 P C -1.075 175.757 177.300 -0.780 0.000 1.261 137 P CA -0.264 62.394 63.100 -0.736 0.000 0.800 137 P CB 0.872 32.003 31.700 -0.949 0.000 1.066 138 H N 0.447 119.350 119.070 -0.278 0.000 3.239 138 H HA 0.226 4.782 4.556 -0.000 0.000 0.320 138 H C -0.373 174.825 175.328 -0.218 0.000 1.074 138 H CA -0.632 55.294 56.048 -0.204 0.000 1.553 138 H CB 0.639 30.314 29.762 -0.144 0.000 1.752 138 H HN 0.265 nan 8.280 nan 0.000 0.513 139 L N 2.925 124.076 121.223 -0.120 0.000 2.436 139 L HA 0.423 4.763 4.340 -0.000 0.000 0.265 139 L C 0.268 177.029 176.870 -0.182 0.000 1.168 139 L CA 0.433 55.138 54.840 -0.225 0.000 0.815 139 L CB 0.783 42.691 42.059 -0.252 0.000 1.109 139 L HN 0.805 nan 8.230 nan 0.000 0.462 140 S N 2.247 117.773 115.700 -0.290 0.000 2.542 140 S HA 0.480 4.950 4.470 -0.000 0.000 0.276 140 S C -1.712 172.738 174.600 -0.250 0.000 1.148 140 S CA -0.946 57.156 58.200 -0.164 0.000 0.886 140 S CB 0.411 63.566 63.200 -0.075 0.000 1.109 140 S HN 0.492 nan 8.310 nan 0.000 0.458 141 W N 1.702 122.947 121.300 -0.093 0.000 2.606 141 W HA 0.777 5.437 4.660 -0.000 0.000 0.332 141 W C -0.608 175.871 176.519 -0.067 0.000 1.052 141 W CA -0.792 56.481 57.345 -0.119 0.000 1.223 141 W CB 1.473 30.793 29.460 -0.233 0.000 1.383 141 W HN 0.606 nan 8.180 nan 0.000 0.524 142 L N 2.082 123.453 121.223 0.247 0.000 2.408 142 L HA 0.358 4.697 4.340 -0.000 0.000 0.268 142 L C 0.626 177.683 176.870 0.312 0.000 0.986 142 L CA -0.722 54.241 54.840 0.205 0.000 0.820 142 L CB 2.342 44.482 42.059 0.135 0.000 1.303 142 L HN 0.513 nan 8.230 nan 0.000 0.411 143 E N 1.961 122.329 120.200 0.281 0.000 2.083 143 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 143 E C -0.153 176.559 176.600 0.188 0.000 0.950 143 E CA 0.888 57.485 56.400 0.328 0.000 0.849 143 E CB 0.498 30.371 29.700 0.288 0.000 0.827 143 E HN 0.634 nan 8.360 nan 0.000 0.465 144 N N -0.658 118.125 118.700 0.139 0.000 2.716 144 N HA 0.341 5.081 4.740 -0.000 0.000 0.245 144 N C -0.775 174.781 175.510 0.077 0.000 1.495 144 N CA 0.392 53.498 53.050 0.094 0.000 0.759 144 N CB 1.597 40.129 38.487 0.075 0.000 1.261 144 N HN 0.325 nan 8.380 nan 0.000 0.515 145 G N 0.352 109.198 108.800 0.077 0.000 2.180 145 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 145 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 145 G C 0.084 175.019 174.900 0.059 0.000 0.989 145 G CA 0.450 45.586 45.100 0.059 0.000 0.692 145 G HN 0.440 nan 8.290 nan 0.000 0.526 146 E N 0.958 121.204 120.200 0.076 0.000 2.113 146 E HA 0.495 4.845 4.350 -0.000 0.000 0.273 146 E C 0.209 176.855 176.600 0.076 0.000 0.924 146 E CA -0.581 55.860 56.400 0.069 0.000 0.764 146 E CB 0.410 30.155 29.700 0.075 0.000 1.104 146 E HN 0.427 nan 8.360 nan 0.000 0.406 147 E N 4.461 124.694 120.200 0.056 0.000 2.265 147 E HA 0.090 4.440 4.350 -0.000 0.000 0.272 147 E C 0.033 176.662 176.600 0.049 0.000 1.067 147 E CA 0.014 56.448 56.400 0.056 0.000 0.900 147 E CB 0.585 30.306 29.700 0.034 0.000 1.017 147 E HN 0.470 nan 8.360 nan 0.000 0.431 148 L N 2.484 123.741 121.223 0.058 0.000 2.600 148 L HA 0.290 4.630 4.340 -0.000 0.000 0.221 148 L C 0.504 177.364 176.870 -0.018 0.000 1.197 148 L CA -0.861 53.976 54.840 -0.005 0.000 0.838 148 L CB 0.252 42.253 42.059 -0.096 0.000 1.474 148 L HN 0.425 nan 8.230 nan 0.000 0.514 149 N N 0.352 119.003 118.700 -0.082 0.000 2.443 149 N HA 0.483 5.223 4.740 -0.000 0.000 0.269 149 N C -0.684 174.734 175.510 -0.154 0.000 0.985 149 N CA -0.257 52.749 53.050 -0.073 0.000 0.921 149 N CB 1.888 40.337 38.487 -0.064 0.000 1.195 149 N HN 0.647 nan 8.380 nan 0.000 0.492 150 A N 1.724 124.481 122.820 -0.105 0.000 2.287 150 A HA 0.433 4.753 4.320 -0.000 0.000 0.273 150 A C 1.167 178.680 177.584 -0.118 0.000 1.091 150 A CA -0.245 51.685 52.037 -0.179 0.000 0.817 150 A CB 0.409 19.434 19.000 0.042 0.000 1.069 150 A HN 0.530 nan 8.150 nan 0.000 0.492 151 I N 0.344 120.833 120.570 -0.134 0.000 2.272 151 I HA 0.011 4.181 4.170 -0.000 0.000 0.235 151 I C 0.443 176.541 176.117 -0.032 0.000 1.071 151 I CA 1.169 62.419 61.300 -0.084 0.000 1.374 151 I CB -0.513 37.433 38.000 -0.089 0.000 1.121 151 I HN 0.580 nan 8.210 nan 0.000 0.420 152 N N -0.211 118.484 118.700 -0.009 0.000 2.229 152 N HA 0.588 5.328 4.740 -0.000 0.000 0.298 152 N C -1.092 174.452 175.510 0.056 0.000 1.114 152 N CA -0.358 52.706 53.050 0.022 0.000 0.776 152 N CB 2.201 40.700 38.487 0.021 0.000 1.501 152 N HN -0.004 nan 8.380 nan 0.000 0.474 153 T N -0.620 113.964 114.554 0.050 0.000 2.993 153 T HA 0.662 5.012 4.350 -0.000 0.000 0.312 153 T C -0.597 174.125 174.700 0.037 0.000 1.115 153 T CA -0.743 61.390 62.100 0.056 0.000 1.027 153 T CB 1.660 70.566 68.868 0.064 0.000 1.116 153 T HN 0.569 nan 8.240 nan 0.000 0.464 154 T N -0.894 113.679 114.554 0.032 0.000 2.912 154 T HA 0.783 5.133 4.350 -0.000 0.000 0.299 154 T C -1.045 173.673 174.700 0.029 0.000 1.052 154 T CA -0.769 61.350 62.100 0.032 0.000 0.996 154 T CB 1.482 70.371 68.868 0.035 0.000 1.070 154 T HN 0.452 nan 8.240 nan 0.000 0.465 155 V N 2.655 122.596 119.914 0.045 0.000 2.588 155 V HA 0.848 4.968 4.120 -0.000 0.000 0.304 155 V C -0.106 176.059 176.094 0.118 0.000 1.042 155 V CA -0.695 61.647 62.300 0.070 0.000 0.877 155 V CB 1.704 33.554 31.823 0.045 0.000 0.996 155 V HN 1.317 nan 8.190 nan 0.000 0.425 156 S N 3.448 119.242 115.700 0.157 0.000 2.595 156 S HA 0.766 5.236 4.470 -0.000 0.000 0.281 156 S C -1.131 173.515 174.600 0.076 0.000 1.117 156 S CA -0.797 57.470 58.200 0.111 0.000 0.873 156 S CB 2.328 65.562 63.200 0.056 0.000 1.108 156 S HN 0.750 nan 8.310 nan 0.000 0.477 157 Q N 0.988 120.733 119.800 -0.093 0.000 2.330 157 Q HA 0.274 4.614 4.340 -0.000 0.000 0.269 157 Q C -1.555 174.329 176.000 -0.193 0.000 1.022 157 Q CA -0.533 55.049 55.803 -0.369 0.000 0.796 157 Q CB 1.539 29.885 28.738 -0.654 0.000 1.271 157 Q HN 0.793 nan 8.270 nan 0.000 0.450 158 D N 6.086 126.387 120.400 -0.165 0.000 2.363 158 D HA 0.028 4.668 4.640 -0.000 0.000 0.263 158 D C -1.455 174.785 176.300 -0.101 0.000 1.258 158 D CA -1.478 52.466 54.000 -0.095 0.000 0.907 158 D CB 1.445 42.203 40.800 -0.070 0.000 1.107 158 D HN 0.459 nan 8.370 nan 0.000 0.495 159 P HA -0.186 nan 4.420 nan 0.000 0.218 159 P C 1.070 178.334 177.300 -0.061 0.000 1.148 159 P CA 1.533 64.596 63.100 -0.063 0.000 0.822 159 P CB 0.338 32.012 31.700 -0.043 0.000 0.784 160 E N 0.544 120.710 120.200 -0.056 0.000 2.021 160 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 160 E C 2.026 178.586 176.600 -0.067 0.000 0.980 160 E CA 2.030 58.397 56.400 -0.055 0.000 0.803 160 E CB -1.985 27.689 29.700 -0.044 0.000 0.766 160 E HN 0.459 nan 8.360 nan 0.000 0.449 161 T N -2.639 111.875 114.554 -0.066 0.000 3.055 161 T HA 0.057 4.407 4.350 -0.000 0.000 0.265 161 T C 1.012 175.657 174.700 -0.092 0.000 1.111 161 T CA 1.281 63.337 62.100 -0.073 0.000 1.118 161 T CB -0.122 68.711 68.868 -0.059 0.000 0.909 161 T HN 0.607 nan 8.240 nan 0.000 0.501 162 E N -0.311 119.830 120.200 -0.099 0.000 4.028 162 E HA -0.138 4.212 4.350 -0.000 0.000 0.343 162 E C -0.176 176.388 176.600 -0.060 0.000 0.700 162 E CA 0.553 56.893 56.400 -0.100 0.000 1.288 162 E CB -1.777 27.842 29.700 -0.135 0.000 1.677 162 E HN 0.577 nan 8.360 nan 0.000 0.424 163 L N 0.275 121.462 121.223 -0.060 0.000 2.468 163 L HA 0.411 4.751 4.340 -0.000 0.000 0.254 163 L C 0.352 177.181 176.870 -0.068 0.000 1.171 163 L CA -0.140 54.715 54.840 0.024 0.000 0.809 163 L CB 0.161 42.215 42.059 -0.009 0.000 1.155 163 L HN -0.063 nan 8.230 nan 0.000 0.473 164 Y N -0.381 119.984 120.300 0.110 0.000 2.446 164 Y HA 0.612 5.162 4.550 -0.000 0.000 0.345 164 Y C 0.080 176.118 175.900 0.231 0.000 0.984 164 Y CA -0.783 57.421 58.100 0.174 0.000 1.058 164 Y CB 2.027 40.636 38.460 0.248 0.000 1.220 164 Y HN 0.521 nan 8.280 nan 0.000 0.455 165 A N 2.453 125.457 122.820 0.307 0.000 2.330 165 A HA 0.739 5.059 4.320 -0.000 0.000 0.313 165 A C -1.622 176.035 177.584 0.123 0.000 1.124 165 A CA -0.730 51.427 52.037 0.200 0.000 0.774 165 A CB 1.151 20.220 19.000 0.114 0.000 1.198 165 A HN 0.563 nan 8.150 nan 0.000 0.465 166 V N 1.941 121.877 119.914 0.037 0.000 2.680 166 V HA 0.851 4.971 4.120 -0.000 0.000 0.309 166 V C -0.185 175.883 176.094 -0.044 0.000 1.052 166 V CA -0.051 62.219 62.300 -0.049 0.000 0.908 166 V CB 2.216 33.920 31.823 -0.198 0.000 1.001 166 V HN 1.102 nan 8.190 nan 0.000 0.431 167 S N 3.536 119.223 115.700 -0.021 0.000 2.541 167 S HA 0.801 5.271 4.470 -0.000 0.000 0.271 167 S C -1.227 173.394 174.600 0.036 0.000 1.133 167 S CA -0.249 57.955 58.200 0.007 0.000 0.876 167 S CB 1.890 65.112 63.200 0.037 0.000 1.105 167 S HN 1.081 nan 8.310 nan 0.000 0.470 168 S N 2.318 118.072 115.700 0.091 0.000 2.543 168 S HA 0.527 4.997 4.470 -0.000 0.000 0.273 168 S C -1.936 172.834 174.600 0.282 0.000 1.152 168 S CA -0.690 57.626 58.200 0.193 0.000 0.910 168 S CB 1.038 64.392 63.200 0.258 0.000 1.105 168 S HN 0.675 nan 8.310 nan 0.000 0.465 169 K N 2.389 122.878 120.400 0.149 0.000 2.206 169 K HA 0.666 4.986 4.320 -0.000 0.000 0.264 169 K C -1.380 175.093 176.600 -0.211 0.000 0.967 169 K CA -0.751 55.541 56.287 0.009 0.000 0.844 169 K CB 1.634 34.137 32.500 0.006 0.000 1.099 169 K HN 0.446 nan 8.250 nan 0.000 0.441 170 L N 2.418 123.360 121.223 -0.468 0.000 2.431 170 L HA 0.446 4.786 4.340 -0.000 0.000 0.266 170 L C -1.736 174.837 176.870 -0.495 0.000 0.978 170 L CA -0.315 54.074 54.840 -0.752 0.000 0.822 170 L CB 2.094 43.145 42.059 -1.681 0.000 1.310 170 L HN 0.535 nan 8.230 nan 0.000 0.409 171 D N 3.766 123.957 120.400 -0.348 0.000 2.342 171 D HA 0.719 5.359 4.640 -0.000 0.000 0.243 171 D C -0.937 175.318 176.300 -0.075 0.000 1.019 171 D CA 0.208 54.098 54.000 -0.184 0.000 0.864 171 D CB 1.720 42.410 40.800 -0.184 0.000 1.315 171 D HN 0.374 nan 8.370 nan 0.000 0.468 172 F N -1.252 118.540 119.950 -0.264 0.000 2.869 172 F HA 0.578 5.105 4.527 -0.000 0.000 0.325 172 F C -1.214 174.478 175.800 -0.180 0.000 1.184 172 F CA -1.252 56.627 58.000 -0.202 0.000 0.951 172 F CB 1.015 39.947 39.000 -0.114 0.000 1.421 172 F HN 0.020 nan 8.300 nan 0.000 0.501 173 N N 1.401 119.956 118.700 -0.242 0.000 2.424 173 N HA 0.332 5.072 4.740 -0.000 0.000 0.271 173 N C -0.631 174.692 175.510 -0.311 0.000 0.985 173 N CA -0.379 52.488 53.050 -0.305 0.000 0.921 173 N CB 1.599 40.064 38.487 -0.038 0.000 1.149 173 N HN 0.704 nan 8.380 nan 0.000 0.492 174 M N 2.423 121.683 119.600 -0.566 0.000 3.700 174 M HA 0.019 4.499 4.480 -0.000 0.000 0.190 174 M C 0.890 177.233 176.300 0.071 0.000 1.422 174 M CA 0.214 55.308 55.300 -0.344 0.000 1.646 174 M CB -0.721 31.694 32.600 -0.309 0.000 1.154 174 M HN 0.541 nan 8.290 nan 0.000 0.506 175 T N -5.115 109.484 114.554 0.075 0.000 3.313 175 T HA 0.213 4.563 4.350 -0.000 0.000 0.266 175 T C 1.041 175.778 174.700 0.062 0.000 0.987 175 T CA 0.436 62.584 62.100 0.081 0.000 1.086 175 T CB -0.035 68.853 68.868 0.033 0.000 1.159 175 T HN 0.365 nan 8.240 nan 0.000 0.450 176 T N 2.696 117.248 114.554 -0.005 0.000 2.913 176 T HA 0.555 4.905 4.350 -0.000 0.000 0.287 176 T C -0.022 174.454 174.700 -0.373 0.000 1.008 176 T CA -0.707 61.289 62.100 -0.172 0.000 1.067 176 T CB 0.131 68.885 68.868 -0.191 0.000 0.996 176 T HN 0.246 nan 8.240 nan 0.000 0.513 177 N N 2.384 120.906 118.700 -0.296 0.000 2.458 177 N HA 0.232 4.972 4.740 -0.000 0.000 0.270 177 N C -0.731 174.523 175.510 -0.427 0.000 1.102 177 N CA -0.032 52.892 53.050 -0.210 0.000 0.967 177 N CB 0.547 38.975 38.487 -0.099 0.000 1.078 177 N HN 0.588 nan 8.380 nan 0.000 0.471 178 H N -0.220 118.819 119.070 -0.051 0.000 2.622 178 H HA 0.271 4.827 4.556 -0.000 0.000 0.363 178 H C -0.473 174.619 175.328 -0.393 0.000 1.151 178 H CA -0.490 55.336 56.048 -0.370 0.000 1.184 178 H CB 1.874 31.121 29.762 -0.859 0.000 1.643 178 H HN 0.321 nan 8.280 nan 0.000 0.531 179 S N 3.810 119.365 115.700 -0.242 0.000 2.532 179 S HA 0.396 4.866 4.470 -0.000 0.000 0.256 179 S C -0.881 173.727 174.600 0.014 0.000 1.298 179 S CA -0.583 57.557 58.200 -0.101 0.000 1.166 179 S CB -0.691 62.498 63.200 -0.019 0.000 1.022 179 S HN 0.390 nan 8.310 nan 0.000 0.480 180 F N 3.933 123.971 119.950 0.146 0.000 2.404 180 F HA 0.517 5.044 4.527 -0.000 0.000 0.339 180 F C 0.465 176.384 175.800 0.198 0.000 1.105 180 F CA -0.909 57.200 58.000 0.183 0.000 1.087 180 F CB 1.557 40.681 39.000 0.206 0.000 1.143 180 F HN 0.284 nan 8.300 nan 0.000 0.491 181 M N 5.380 125.222 119.600 0.403 0.000 2.197 181 M HA 0.339 4.819 4.480 -0.000 0.000 0.301 181 M C -1.702 174.639 176.300 0.069 0.000 0.987 181 M CA -0.466 54.954 55.300 0.200 0.000 0.921 181 M CB 1.413 34.089 32.600 0.127 0.000 1.569 181 M HN 0.713 nan 8.290 nan 0.000 0.431 182 c N 7.258 125.791 118.600 -0.111 0.000 2.168 182 c HA 0.562 5.132 4.570 -0.000 0.000 0.333 182 c C -0.611 173.279 174.090 -0.333 0.000 1.106 182 c CA -0.682 55.348 56.329 -0.498 0.000 1.574 182 c CB -0.785 41.285 42.510 -0.732 0.000 2.055 182 c HN 0.818 nan 8.230 nan 0.000 0.473 183 L N 7.579 128.637 121.223 -0.275 0.000 2.275 183 L HA 0.707 5.047 4.340 -0.000 0.000 0.288 183 L C -0.621 176.128 176.870 -0.202 0.000 1.046 183 L CA 0.086 54.821 54.840 -0.174 0.000 0.805 183 L CB 0.889 42.895 42.059 -0.089 0.000 1.193 183 L HN 0.541 nan 8.230 nan 0.000 0.426 184 I N 5.054 125.517 120.570 -0.177 0.000 2.404 184 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 184 I C -0.292 175.788 176.117 -0.062 0.000 0.992 184 I CA -0.266 60.907 61.300 -0.211 0.000 1.149 184 I CB 1.602 39.368 38.000 -0.390 0.000 1.315 184 I HN 0.493 nan 8.210 nan 0.000 0.446 185 K N 6.961 127.348 120.400 -0.022 0.000 2.450 185 K HA 0.495 4.815 4.320 -0.000 0.000 0.257 185 K C -1.551 175.114 176.600 0.108 0.000 0.953 185 K CA -0.635 55.706 56.287 0.089 0.000 0.844 185 K CB 1.553 34.090 32.500 0.062 0.000 1.103 185 K HN 0.613 nan 8.250 nan 0.000 0.429 186 Y N -0.041 120.178 120.300 -0.135 0.000 2.327 186 Y HA 0.597 5.147 4.550 -0.000 0.000 0.325 186 Y C 0.393 176.228 175.900 -0.107 0.000 0.999 186 Y CA -0.995 57.001 58.100 -0.173 0.000 1.195 186 Y CB 1.253 39.672 38.460 -0.067 0.000 1.132 186 Y HN 0.797 nan 8.280 nan 0.000 0.455 187 G N 2.541 111.213 108.800 -0.214 0.000 2.601 187 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 187 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 187 G C 0.046 174.749 174.900 -0.327 0.000 1.294 187 G CA 0.215 45.108 45.100 -0.346 0.000 0.912 187 G HN 0.903 nan 8.290 nan 0.000 0.574 188 H N 0.157 119.142 119.070 -0.141 0.000 2.562 188 H HA 0.270 4.826 4.556 -0.000 0.000 0.274 188 H C 1.304 176.539 175.328 -0.154 0.000 1.038 188 H CA 0.980 56.962 56.048 -0.110 0.000 1.161 188 H CB -0.422 29.295 29.762 -0.075 0.000 1.318 188 H HN 0.253 nan 8.280 nan 0.000 0.617 189 L N 0.945 122.033 121.223 -0.225 0.000 2.303 189 L HA 0.554 4.894 4.340 -0.000 0.000 0.266 189 L C 0.288 177.052 176.870 -0.177 0.000 1.011 189 L CA -1.080 53.583 54.840 -0.296 0.000 0.818 189 L CB 2.095 43.767 42.059 -0.644 0.000 1.326 189 L HN 0.143 nan 8.230 nan 0.000 0.435 190 R N 0.080 120.596 120.500 0.028 0.000 2.663 190 R HA 0.862 5.202 4.340 -0.000 0.000 0.267 190 R C -2.119 174.303 176.300 0.203 0.000 1.038 190 R CA -0.857 55.344 56.100 0.168 0.000 0.886 190 R CB 1.960 32.302 30.300 0.070 0.000 1.249 190 R HN 0.293 nan 8.270 nan 0.000 0.463 191 V N 1.349 121.359 119.914 0.161 0.000 3.000 191 V HA 0.412 4.532 4.120 -0.000 0.000 0.300 191 V C -1.237 174.857 176.094 -0.001 0.000 1.251 191 V CA -0.570 61.787 62.300 0.096 0.000 0.972 191 V CB 2.182 34.084 31.823 0.130 0.000 1.065 191 V HN 1.132 nan 8.190 nan 0.000 0.431 192 N N 2.507 121.202 118.700 -0.009 0.000 3.550 192 N HA 0.885 5.625 4.740 -0.000 0.000 0.345 192 N C -1.071 174.424 175.510 -0.026 0.000 1.647 192 N CA -0.764 52.255 53.050 -0.052 0.000 0.737 192 N CB 1.490 39.951 38.487 -0.044 0.000 2.178 192 N HN 0.573 nan 8.380 nan 0.000 0.638 193 Q N -0.722 119.065 119.800 -0.022 0.000 2.574 193 Q HA 0.383 4.723 4.340 -0.000 0.000 0.265 193 Q C -2.119 173.918 176.000 0.061 0.000 0.975 193 Q CA -0.570 55.246 55.803 0.021 0.000 0.923 193 Q CB 1.399 30.147 28.738 0.016 0.000 1.518 193 Q HN 0.841 nan 8.270 nan 0.000 0.401 194 T N 0.373 114.986 114.554 0.099 0.000 2.855 194 T HA 0.796 5.146 4.350 -0.000 0.000 0.281 194 T C -0.951 173.881 174.700 0.221 0.000 1.007 194 T CA -0.558 61.633 62.100 0.151 0.000 1.009 194 T CB 0.915 69.842 68.868 0.098 0.000 0.983 194 T HN 0.477 nan 8.240 nan 0.000 0.455 195 F N 2.771 122.808 119.950 0.145 0.000 2.507 195 F HA 0.561 5.088 4.527 -0.000 0.000 0.328 195 F C -0.937 174.930 175.800 0.112 0.000 1.136 195 F CA -0.855 57.232 58.000 0.145 0.000 0.930 195 F CB 1.480 40.600 39.000 0.200 0.000 1.166 195 F HN 0.566 nan 8.300 nan 0.000 0.436 196 N N 5.290 123.693 118.700 -0.495 0.000 2.314 196 N HA 0.230 4.970 4.740 -0.000 0.000 0.304 196 N C -1.832 173.402 175.510 -0.458 0.000 1.073 196 N CA -0.388 52.460 53.050 -0.337 0.000 0.822 196 N CB 2.340 40.696 38.487 -0.217 0.000 1.280 196 N HN 0.715 nan 8.380 nan 0.000 0.489 197 W N 2.698 123.792 121.300 -0.343 0.000 2.600 197 W HA 0.388 5.048 4.660 -0.000 0.000 0.325 197 W C -1.431 175.025 176.519 -0.104 0.000 1.034 197 W CA -0.326 56.927 57.345 -0.155 0.000 1.226 197 W CB 1.038 30.549 29.460 0.084 0.000 1.379 197 W HN 0.360 nan 8.180 nan 0.000 0.466 198 N N 3.796 122.191 118.700 -0.507 0.000 2.346 198 N HA 0.384 5.124 4.740 -0.000 0.000 0.289 198 N C 0.281 175.578 175.510 -0.355 0.000 1.027 198 N CA 0.037 52.903 53.050 -0.307 0.000 0.864 198 N CB 2.230 40.570 38.487 -0.244 0.000 1.370 198 N HN 0.538 nan 8.380 nan 0.000 0.481 199 T N 0.000 114.476 114.554 -0.130 0.000 3.816 199 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 199 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 199 T CB 0.000 68.901 68.868 0.055 0.000 0.612 199 T HN 0.000 nan 8.240 nan 0.000 0.658