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 1ugy_1_E DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.933 174.900 0.056 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 2 K N 0.385 120.844 120.400 0.098 0.000 2.258 2 K HA 0.636 4.956 4.320 -0.000 0.000 0.284 2 K C 0.440 177.110 176.600 0.117 0.000 1.051 2 K CA -0.167 56.226 56.287 0.177 0.000 0.923 2 K CB 0.961 33.637 32.500 0.293 0.000 1.046 2 K HN 0.781 nan 8.250 nan 0.000 0.474 3 A N 4.218 127.099 122.820 0.102 0.000 2.371 3 A HA 0.472 4.792 4.320 -0.000 0.000 0.257 3 A C -0.601 177.074 177.584 0.152 0.000 1.089 3 A CA -0.440 51.631 52.037 0.056 0.000 0.794 3 A CB -0.082 18.949 19.000 0.052 0.000 1.029 3 A HN 0.722 nan 8.150 nan 0.000 0.488 4 F N -0.412 119.511 119.950 -0.044 0.000 2.613 4 F HA 0.769 5.296 4.527 -0.000 0.000 0.310 4 F C -1.118 174.694 175.800 0.021 0.000 1.085 4 F CA -1.300 56.662 58.000 -0.064 0.000 0.945 4 F CB 2.021 40.774 39.000 -0.412 0.000 1.298 4 F HN 0.383 nan 8.300 nan 0.000 0.455 5 D N 1.882 122.420 120.400 0.230 0.000 2.319 5 D HA 0.201 4.841 4.640 -0.000 0.000 0.237 5 D C -0.286 176.225 176.300 0.351 0.000 1.353 5 D CA -0.218 53.912 54.000 0.217 0.000 0.992 5 D CB 0.922 41.815 40.800 0.155 0.000 1.368 5 D HN 0.591 nan 8.370 nan 0.000 0.564 6 D N 2.026 122.728 120.400 0.503 0.000 2.178 6 D HA 0.143 4.783 4.640 -0.000 0.000 0.201 6 D C 1.365 177.782 176.300 0.195 0.000 0.980 6 D CA 1.733 56.024 54.000 0.484 0.000 0.842 6 D CB 0.045 41.270 40.800 0.708 0.000 0.948 6 D HN 0.751 nan 8.370 nan 0.000 0.472 7 G N -0.234 108.522 108.800 -0.072 0.000 2.582 7 G HA2 0.151 4.111 3.960 -0.000 0.000 0.222 7 G HA3 0.151 4.111 3.960 -0.000 0.000 0.222 7 G C -0.699 173.570 174.900 -1.051 0.000 1.311 7 G CA -0.271 44.490 45.100 -0.565 0.000 0.915 7 G HN 0.523 nan 8.290 nan 0.000 0.528 8 A N -0.801 121.376 122.820 -1.071 0.000 2.324 8 A HA 0.976 5.296 4.320 -0.000 0.000 0.330 8 A C -0.517 176.505 177.584 -0.937 0.000 1.165 8 A CA -0.193 51.353 52.037 -0.818 0.000 0.813 8 A CB 0.970 19.670 19.000 -0.501 0.000 1.197 8 A HN 1.291 nan 8.150 nan 0.000 0.484 9 F N -0.714 119.009 119.950 -0.378 0.000 3.043 9 F HA 0.510 5.037 4.527 -0.000 0.000 0.357 9 F C 1.786 177.516 175.800 -0.116 0.000 1.302 9 F CA 0.390 58.219 58.000 -0.284 0.000 1.069 9 F CB 0.958 39.747 39.000 -0.351 0.000 1.539 9 F HN 0.513 nan 8.300 nan 0.000 0.505 10 T N -2.245 112.420 114.554 0.185 0.000 3.023 10 T HA 0.638 4.988 4.350 -0.000 0.000 0.253 10 T C 0.326 175.150 174.700 0.206 0.000 1.038 10 T CA 0.311 62.499 62.100 0.146 0.000 0.962 10 T CB -0.007 68.940 68.868 0.130 0.000 1.018 10 T HN 0.966 nan 8.240 nan 0.000 0.521 11 G N 0.491 109.419 108.800 0.212 0.000 2.320 11 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 11 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 11 G C -2.262 172.707 174.900 0.115 0.000 1.306 11 G CA -1.052 44.182 45.100 0.224 0.000 0.836 11 G HN 0.316 nan 8.290 nan 0.000 0.517 12 I N 0.157 120.765 120.570 0.064 0.000 2.466 12 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 12 I C 0.920 176.929 176.117 -0.180 0.000 1.026 12 I CA -0.749 60.527 61.300 -0.039 0.000 1.078 12 I CB 2.586 40.639 38.000 0.088 0.000 1.249 12 I HN 0.599 nan 8.210 nan 0.000 0.429 13 R N 2.539 122.857 120.500 -0.304 0.000 2.142 13 R HA 0.256 4.596 4.340 -0.000 0.000 0.204 13 R C 0.180 176.358 176.300 -0.202 0.000 1.059 13 R CA 0.393 56.337 56.100 -0.259 0.000 1.055 13 R CB 0.691 30.805 30.300 -0.310 0.000 0.976 13 R HN 0.619 nan 8.270 nan 0.000 0.483 14 E N 0.269 120.298 120.200 -0.285 0.000 2.363 14 E HA 0.302 4.652 4.350 -0.000 0.000 0.281 14 E C -1.671 174.671 176.600 -0.430 0.000 0.953 14 E CA -0.646 55.565 56.400 -0.314 0.000 0.778 14 E CB 1.592 31.137 29.700 -0.259 0.000 1.220 14 E HN -0.117 nan 8.360 nan 0.000 0.431 15 I N 2.972 123.257 120.570 -0.475 0.000 2.465 15 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 15 I C -0.669 175.137 176.117 -0.518 0.000 1.014 15 I CA -0.581 60.355 61.300 -0.607 0.000 1.093 15 I CB 1.817 39.373 38.000 -0.741 0.000 1.267 15 I HN 0.342 nan 8.210 nan 0.000 0.431 16 N N 6.869 125.235 118.700 -0.557 0.000 2.399 16 N HA 0.765 5.505 4.740 -0.000 0.000 0.280 16 N C -1.359 173.901 175.510 -0.417 0.000 1.008 16 N CA -0.507 52.294 53.050 -0.414 0.000 0.894 16 N CB 2.559 40.838 38.487 -0.346 0.000 1.273 16 N HN 0.440 nan 8.380 nan 0.000 0.486 17 L N -0.831 120.232 121.223 -0.266 0.000 2.479 17 L HA 0.801 5.141 4.340 -0.000 0.000 0.255 17 L C -0.265 176.566 176.870 -0.066 0.000 1.026 17 L CA -0.927 53.832 54.840 -0.135 0.000 0.842 17 L CB 1.497 43.577 42.059 0.035 0.000 1.444 17 L HN 0.437 nan 8.230 nan 0.000 0.409 18 S N -0.342 115.337 115.700 -0.035 0.000 2.568 18 S HA 0.941 5.411 4.470 -0.000 0.000 0.293 18 S C -0.990 173.683 174.600 0.122 0.000 1.089 18 S CA -0.466 57.736 58.200 0.003 0.000 0.945 18 S CB 1.603 64.773 63.200 -0.050 0.000 1.077 18 S HN 1.293 nan 8.310 nan 0.000 0.485 19 Y N -0.733 119.670 120.300 0.172 0.000 2.677 19 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 19 Y C -1.257 174.908 175.900 0.442 0.000 1.154 19 Y CA -1.183 57.092 58.100 0.291 0.000 1.070 19 Y CB 1.162 39.747 38.460 0.208 0.000 1.294 19 Y HN 0.722 nan 8.280 nan 0.000 0.475 20 N N 0.926 119.952 118.700 0.544 0.000 2.430 20 N HA 0.220 4.960 4.740 -0.000 0.000 0.290 20 N C -0.637 175.073 175.510 0.332 0.000 1.063 20 N CA -0.572 52.653 53.050 0.291 0.000 0.883 20 N CB 2.172 40.790 38.487 0.218 0.000 1.465 20 N HN 0.880 nan 8.380 nan 0.000 0.493 21 K N 1.203 121.772 120.400 0.280 0.000 2.585 21 K HA -0.041 4.279 4.320 -0.000 0.000 0.194 21 K C 0.341 177.007 176.600 0.110 0.000 1.037 21 K CA 0.977 57.397 56.287 0.223 0.000 0.964 21 K CB 0.438 33.049 32.500 0.186 0.000 0.787 21 K HN 0.590 nan 8.250 nan 0.000 0.488 22 E N -0.691 119.562 120.200 0.089 0.000 2.514 22 E HA -0.005 4.345 4.350 -0.000 0.000 0.215 22 E C 1.017 177.618 176.600 0.001 0.000 0.946 22 E CA 0.506 56.929 56.400 0.038 0.000 1.038 22 E CB 1.008 30.729 29.700 0.035 0.000 1.069 22 E HN 0.335 nan 8.360 nan 0.000 0.503 23 T N -1.491 113.069 114.554 0.010 0.000 2.638 23 T HA 0.707 5.057 4.350 -0.000 0.000 0.169 23 T C 0.605 175.180 174.700 -0.209 0.000 0.790 23 T CA 0.218 62.213 62.100 -0.174 0.000 1.151 23 T CB 0.559 69.361 68.868 -0.111 0.000 2.581 23 T HN 0.057 nan 8.240 nan 0.000 0.391 24 A N -0.206 122.527 122.820 -0.146 0.000 2.765 24 A HA 0.683 5.003 4.320 -0.000 0.000 0.305 24 A C -1.322 176.439 177.584 0.296 0.000 1.229 24 A CA -0.856 51.185 52.037 0.007 0.000 0.653 24 A CB 0.153 19.057 19.000 -0.160 0.000 1.375 24 A HN 0.548 nan 8.150 nan 0.000 0.540 25 I N 1.307 122.018 120.570 0.235 0.000 2.634 25 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 25 I C 1.301 177.450 176.117 0.052 0.000 1.124 25 I CA 1.077 62.487 61.300 0.184 0.000 1.417 25 I CB 0.390 38.452 38.000 0.105 0.000 1.396 25 I HN 0.854 nan 8.210 nan 0.000 0.571 26 G N 5.786 114.363 108.800 -0.371 0.000 2.598 26 G HA2 0.072 4.032 3.960 -0.000 0.000 0.225 26 G HA3 0.072 4.032 3.960 -0.000 0.000 0.225 26 G C 0.062 174.638 174.900 -0.539 0.000 1.631 26 G CA -0.076 44.424 45.100 -0.999 0.000 0.821 26 G HN 0.563 nan 8.290 nan 0.000 0.610 27 D N -0.179 119.937 120.400 -0.474 0.000 2.283 27 D HA 0.503 5.143 4.640 -0.000 0.000 0.248 27 D C -1.569 174.695 176.300 -0.059 0.000 1.072 27 D CA 0.115 53.978 54.000 -0.228 0.000 0.929 27 D CB 2.416 43.090 40.800 -0.210 0.000 1.182 27 D HN 0.031 nan 8.370 nan 0.000 0.433 28 F N 1.237 121.040 119.950 -0.246 0.000 2.607 28 F HA 0.197 4.724 4.527 -0.000 0.000 0.322 28 F C -1.094 174.551 175.800 -0.260 0.000 1.176 28 F CA -0.469 57.385 58.000 -0.244 0.000 0.977 28 F CB 1.639 40.503 39.000 -0.227 0.000 1.242 28 F HN 0.026 nan 8.300 nan 0.000 0.465 29 Q N 5.078 124.392 119.800 -0.811 0.000 2.340 29 Q HA 0.677 5.017 4.340 -0.000 0.000 0.276 29 Q C -2.178 173.343 176.000 -0.799 0.000 1.048 29 Q CA -0.639 54.772 55.803 -0.655 0.000 0.832 29 Q CB 2.926 31.386 28.738 -0.464 0.000 1.373 29 Q HN 0.560 nan 8.270 nan 0.000 0.409 30 V N 2.347 121.869 119.914 -0.653 0.000 2.709 30 V HA 0.500 4.620 4.120 -0.000 0.000 0.308 30 V C -0.454 175.214 176.094 -0.710 0.000 1.062 30 V CA -0.800 61.033 62.300 -0.778 0.000 0.901 30 V CB 2.193 33.421 31.823 -0.992 0.000 1.003 30 V HN 0.575 nan 8.190 nan 0.000 0.425 31 V N 5.114 124.662 119.914 -0.610 0.000 2.311 31 V HA 0.432 4.551 4.120 -0.000 0.000 0.275 31 V C -0.646 175.171 176.094 -0.462 0.000 1.022 31 V CA -0.503 61.542 62.300 -0.424 0.000 0.830 31 V CB 0.483 32.124 31.823 -0.303 0.000 1.012 31 V HN 0.727 nan 8.190 nan 0.000 0.452 32 Y N 2.061 122.175 120.300 -0.309 0.000 2.392 32 Y HA 0.480 5.030 4.550 -0.000 0.000 0.323 32 Y C 0.452 176.173 175.900 -0.298 0.000 1.291 32 Y CA -0.787 57.095 58.100 -0.364 0.000 1.345 32 Y CB 0.834 38.841 38.460 -0.756 0.000 1.320 32 Y HN 0.603 nan 8.280 nan 0.000 0.518 33 D N 0.655 120.990 120.400 -0.108 0.000 2.168 33 D HA 0.397 5.037 4.640 -0.000 0.000 0.246 33 D C -1.730 174.610 176.300 0.066 0.000 1.050 33 D CA -0.439 53.455 54.000 -0.177 0.000 0.857 33 D CB 1.061 41.533 40.800 -0.548 0.000 1.169 33 D HN 0.353 nan 8.370 nan 0.000 0.453 34 L N 4.009 125.301 121.223 0.114 0.000 2.417 34 L HA 0.440 4.780 4.340 -0.000 0.000 0.259 34 L C -0.692 176.247 176.870 0.115 0.000 1.023 34 L CA -0.272 54.665 54.840 0.162 0.000 0.901 34 L CB -0.105 42.081 42.059 0.212 0.000 1.227 34 L HN 0.700 nan 8.230 nan 0.000 0.454 35 N N 3.807 122.571 118.700 0.106 0.000 2.727 35 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 35 N C 0.943 176.518 175.510 0.109 0.000 1.048 35 N CA 0.819 53.926 53.050 0.095 0.000 0.714 35 N CB -1.047 37.477 38.487 0.062 0.000 0.959 35 N HN 1.153 nan 8.380 nan 0.000 0.544 36 G N -2.443 106.446 108.800 0.148 0.000 2.195 36 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 36 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 36 G C 0.014 174.986 174.900 0.120 0.000 0.984 36 G CA 0.307 45.503 45.100 0.160 0.000 0.633 36 G HN 0.512 nan 8.290 nan 0.000 0.525 37 S N 1.288 117.042 115.700 0.091 0.000 2.536 37 S HA 0.697 5.167 4.470 -0.000 0.000 0.298 37 S C -2.856 171.772 174.600 0.048 0.000 1.083 37 S CA -1.136 57.105 58.200 0.068 0.000 0.995 37 S CB 2.748 65.995 63.200 0.078 0.000 1.058 37 S HN 0.106 nan 8.310 nan 0.000 0.488 38 P HA 0.239 nan 4.420 nan 0.000 0.276 38 P C -1.488 175.836 177.300 0.039 0.000 1.235 38 P CA -0.066 63.020 63.100 -0.024 0.000 0.772 38 P CB 0.129 31.794 31.700 -0.059 0.000 0.871 39 Y N 3.924 124.173 120.300 -0.086 0.000 2.338 39 Y HA 0.380 4.930 4.550 -0.000 0.000 0.328 39 Y C -0.886 174.949 175.900 -0.108 0.000 0.965 39 Y CA -0.991 57.075 58.100 -0.058 0.000 1.208 39 Y CB 1.140 39.599 38.460 -0.003 0.000 1.132 39 Y HN 0.030 nan 8.280 nan 0.000 0.469 40 V N 7.099 126.792 119.914 -0.368 0.000 2.405 40 V HA 0.361 4.481 4.120 -0.000 0.000 0.264 40 V C 0.929 176.879 176.094 -0.241 0.000 1.048 40 V CA 0.121 62.252 62.300 -0.280 0.000 0.966 40 V CB 0.313 31.971 31.823 -0.275 0.000 1.015 40 V HN 0.977 nan 8.190 nan 0.000 0.477 41 G N 4.124 112.907 108.800 -0.028 0.000 2.572 41 G HA2 0.353 4.313 3.960 -0.000 0.000 0.261 41 G HA3 0.353 4.313 3.960 -0.000 0.000 0.261 41 G C -0.171 174.678 174.900 -0.084 0.000 1.197 41 G CA -0.531 44.646 45.100 0.129 0.000 0.870 41 G HN 0.711 nan 8.290 nan 0.000 0.548 42 Q N -0.270 119.485 119.800 -0.075 0.000 2.432 42 Q HA 0.022 4.362 4.340 -0.000 0.000 0.264 42 Q C -0.099 175.546 176.000 -0.592 0.000 1.035 42 Q CA -0.093 55.555 55.803 -0.258 0.000 0.908 42 Q CB 0.538 29.179 28.738 -0.161 0.000 1.280 42 Q HN 0.522 nan 8.270 nan 0.000 0.455 43 N N 1.369 119.789 118.700 -0.466 0.000 2.414 43 N HA 0.024 4.764 4.740 -0.000 0.000 0.256 43 N C -1.391 173.820 175.510 -0.498 0.000 1.029 43 N CA -0.131 52.635 53.050 -0.474 0.000 0.948 43 N CB 0.575 38.896 38.487 -0.278 0.000 1.102 43 N HN 0.396 nan 8.380 nan 0.000 0.496 44 H N 3.217 122.135 119.070 -0.253 0.000 2.690 44 H HA 0.287 4.842 4.556 -0.000 0.000 0.289 44 H C -0.145 175.055 175.328 -0.213 0.000 1.089 44 H CA -0.189 55.687 56.048 -0.286 0.000 1.299 44 H CB 0.512 29.881 29.762 -0.656 0.000 1.405 44 H HN 0.394 nan 8.280 nan 0.000 0.463 45 K N 1.253 121.624 120.400 -0.049 0.000 2.166 45 K HA 0.323 4.643 4.320 -0.000 0.000 0.245 45 K C 0.437 176.996 176.600 -0.069 0.000 0.967 45 K CA -0.810 55.434 56.287 -0.071 0.000 0.863 45 K CB 2.242 34.717 32.500 -0.042 0.000 1.107 45 K HN 0.369 nan 8.250 nan 0.000 0.436 46 S N 0.561 116.180 115.700 -0.135 0.000 2.585 46 S HA 0.098 4.568 4.470 -0.000 0.000 0.273 46 S C 0.751 175.363 174.600 0.019 0.000 1.339 46 S CA -0.517 57.574 58.200 -0.182 0.000 1.028 46 S CB 0.172 63.241 63.200 -0.219 0.000 0.906 46 S HN 0.447 nan 8.310 nan 0.000 0.528 47 F N 2.576 122.457 119.950 -0.115 0.000 2.546 47 F HA 0.167 4.694 4.527 -0.000 0.000 0.298 47 F C 0.999 176.668 175.800 -0.218 0.000 1.120 47 F CA -0.043 57.893 58.000 -0.107 0.000 1.456 47 F CB -1.235 37.772 39.000 0.011 0.000 1.088 47 F HN 0.522 nan 8.300 nan 0.000 0.572 48 I N -3.573 116.914 120.570 -0.138 0.000 3.516 48 I HA 0.747 4.917 4.170 -0.000 0.000 0.297 48 I C 0.117 176.224 176.117 -0.017 0.000 1.139 48 I CA -0.861 60.309 61.300 -0.217 0.000 1.020 48 I CB 1.803 39.453 38.000 -0.582 0.000 1.341 48 I HN -0.181 nan 8.210 nan 0.000 0.490 49 T N -3.240 111.244 114.554 -0.116 0.000 2.693 49 T HA 0.719 5.069 4.350 -0.000 0.000 0.278 49 T C 0.468 174.957 174.700 -0.352 0.000 0.994 49 T CA -0.370 61.685 62.100 -0.076 0.000 1.033 49 T CB 1.038 69.878 68.868 -0.047 0.000 1.342 49 T HN 1.932 nan 8.240 nan 0.000 0.538 50 G N -0.171 108.477 108.800 -0.254 0.000 2.148 50 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.203 50 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.203 50 G C -0.293 174.380 174.900 -0.378 0.000 0.993 50 G CA -0.472 44.438 45.100 -0.316 0.000 0.661 50 G HN 0.665 nan 8.290 nan 0.000 0.518 51 F N 1.171 121.075 119.950 -0.077 0.000 2.377 51 F HA 0.613 5.140 4.527 -0.000 0.000 0.328 51 F C 1.107 176.790 175.800 -0.196 0.000 1.094 51 F CA -0.300 57.631 58.000 -0.116 0.000 1.093 51 F CB 1.404 40.363 39.000 -0.069 0.000 1.214 51 F HN -0.088 nan 8.300 nan 0.000 0.518 52 T N 4.163 118.611 114.554 -0.177 0.000 2.728 52 T HA 0.294 4.643 4.350 -0.000 0.000 0.296 52 T C -2.467 172.095 174.700 -0.230 0.000 0.940 52 T CA -1.291 60.631 62.100 -0.297 0.000 1.013 52 T CB 0.778 69.311 68.868 -0.559 0.000 0.912 52 T HN 0.157 nan 8.240 nan 0.000 0.484 53 P HA 0.392 nan 4.420 nan 0.000 0.272 53 P C -1.078 176.186 177.300 -0.060 0.000 1.223 53 P CA -0.435 62.620 63.100 -0.076 0.000 0.784 53 P CB 0.698 32.356 31.700 -0.069 0.000 0.923 54 V N 2.097 121.954 119.914 -0.094 0.000 2.777 54 V HA 0.372 4.492 4.120 -0.000 0.000 0.306 54 V C -0.403 175.578 176.094 -0.187 0.000 1.112 54 V CA -0.627 61.590 62.300 -0.139 0.000 0.917 54 V CB 2.143 33.786 31.823 -0.300 0.000 1.018 54 V HN 0.426 nan 8.190 nan 0.000 0.426 55 K N 4.901 125.213 120.400 -0.147 0.000 2.323 55 K HA 0.633 4.953 4.320 -0.000 0.000 0.259 55 K C -1.360 175.144 176.600 -0.160 0.000 0.947 55 K CA -0.686 55.500 56.287 -0.169 0.000 0.819 55 K CB 1.312 33.736 32.500 -0.126 0.000 1.109 55 K HN 0.546 nan 8.250 nan 0.000 0.429 56 I N 3.566 123.983 120.570 -0.255 0.000 2.371 56 I HA 0.169 4.339 4.170 -0.000 0.000 0.282 56 I C -0.443 175.489 176.117 -0.309 0.000 1.031 56 I CA -0.489 60.614 61.300 -0.330 0.000 1.180 56 I CB 0.782 38.462 38.000 -0.534 0.000 1.336 56 I HN 0.455 nan 8.210 nan 0.000 0.467 57 S N 7.333 122.923 115.700 -0.183 0.000 2.410 57 S HA 0.572 5.042 4.470 -0.000 0.000 0.304 57 S C 0.172 174.726 174.600 -0.077 0.000 1.095 57 S CA -0.517 57.610 58.200 -0.122 0.000 1.089 57 S CB 0.912 64.079 63.200 -0.055 0.000 0.968 57 S HN 0.361 nan 8.310 nan 0.000 0.480 58 L N 2.402 123.577 121.223 -0.080 0.000 2.357 58 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 58 L C 0.490 177.416 176.870 0.094 0.000 1.080 58 L CA -0.721 54.127 54.840 0.012 0.000 0.803 58 L CB 0.636 42.709 42.059 0.023 0.000 1.174 58 L HN 0.456 nan 8.230 nan 0.000 0.443 59 D N 2.064 122.536 120.400 0.119 0.000 2.713 59 D HA 0.067 4.707 4.640 -0.000 0.000 0.229 59 D C -0.242 176.154 176.300 0.161 0.000 1.136 59 D CA -0.327 53.745 54.000 0.121 0.000 1.010 59 D CB -0.333 40.519 40.800 0.087 0.000 1.084 59 D HN 0.162 nan 8.370 nan 0.000 0.495 60 F N 2.537 122.515 119.950 0.047 0.000 2.563 60 F HA 0.198 4.725 4.527 -0.000 0.000 0.363 60 F C -1.093 174.746 175.800 0.064 0.000 1.123 60 F CA -1.356 56.684 58.000 0.067 0.000 1.307 60 F CB 0.950 39.980 39.000 0.050 0.000 1.115 60 F HN 0.235 nan 8.300 nan 0.000 0.592 61 P HA 0.045 nan 4.420 nan 0.000 0.267 61 P C 0.730 177.893 177.300 -0.229 0.000 1.289 61 P CA 0.541 63.055 63.100 -0.978 0.000 0.866 61 P CB 0.163 31.083 31.700 -1.300 0.000 1.309 62 S N -0.743 114.912 115.700 -0.075 0.000 2.474 62 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 62 S C 0.834 175.499 174.600 0.108 0.000 0.997 62 S CA 0.214 58.440 58.200 0.043 0.000 0.949 62 S CB -0.442 62.770 63.200 0.021 0.000 0.766 62 S HN 0.335 nan 8.310 nan 0.000 0.517 63 E N 0.212 120.480 120.200 0.113 0.000 2.158 63 E HA 0.524 4.874 4.350 -0.000 0.000 0.271 63 E C -1.407 175.301 176.600 0.181 0.000 0.911 63 E CA -1.115 55.322 56.400 0.060 0.000 0.767 63 E CB 1.053 30.801 29.700 0.080 0.000 1.120 63 E HN 0.537 nan 8.360 nan 0.000 0.405 64 Y N 1.445 121.825 120.300 0.132 0.000 2.597 64 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 64 Y C -0.800 175.202 175.900 0.170 0.000 1.097 64 Y CA -1.443 56.752 58.100 0.158 0.000 1.037 64 Y CB 0.427 38.974 38.460 0.146 0.000 1.305 64 Y HN 0.303 nan 8.280 nan 0.000 0.463 65 I N 3.222 123.991 120.570 0.332 0.000 2.618 65 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 65 I C 0.685 176.997 176.117 0.325 0.000 1.146 65 I CA 0.640 62.124 61.300 0.306 0.000 1.425 65 I CB 0.687 38.909 38.000 0.370 0.000 1.383 65 I HN 0.842 nan 8.210 nan 0.000 0.562 66 M N 4.063 123.802 119.600 0.232 0.000 2.379 66 M HA 0.235 4.715 4.480 -0.000 0.000 0.265 66 M C 0.194 176.604 176.300 0.183 0.000 1.095 66 M CA 0.393 55.818 55.300 0.209 0.000 1.075 66 M CB 0.683 33.358 32.600 0.126 0.000 1.443 66 M HN 0.634 nan 8.290 nan 0.000 0.519 67 E N 0.371 120.690 120.200 0.198 0.000 2.422 67 E HA 0.391 4.741 4.350 -0.000 0.000 0.289 67 E C -1.863 174.851 176.600 0.189 0.000 0.985 67 E CA -0.497 56.003 56.400 0.167 0.000 0.812 67 E CB 2.355 32.116 29.700 0.101 0.000 1.226 67 E HN -0.108 nan 8.360 nan 0.000 0.419 68 V N 3.057 123.082 119.914 0.185 0.000 2.540 68 V HA 0.672 4.792 4.120 -0.000 0.000 0.302 68 V C -0.363 175.768 176.094 0.061 0.000 1.035 68 V CA -0.333 62.058 62.300 0.152 0.000 0.873 68 V CB 1.431 33.466 31.823 0.353 0.000 0.992 68 V HN 0.751 nan 8.190 nan 0.000 0.428 69 S N 2.627 118.230 115.700 -0.160 0.000 2.651 69 S HA 1.036 5.506 4.470 -0.000 0.000 0.279 69 S C -0.289 173.863 174.600 -0.746 0.000 1.148 69 S CA -0.097 57.822 58.200 -0.468 0.000 0.837 69 S CB 2.448 65.438 63.200 -0.350 0.000 1.138 69 S HN 1.479 nan 8.310 nan 0.000 0.478 70 G N -0.341 107.638 108.800 -1.367 0.000 2.435 70 G HA2 0.535 4.495 3.960 -0.000 0.000 0.296 70 G HA3 0.535 4.495 3.960 -0.000 0.000 0.296 70 G C -2.560 171.849 174.900 -0.818 0.000 1.240 70 G CA -0.636 43.947 45.100 -0.862 0.000 0.872 70 G HN 0.690 nan 8.290 nan 0.000 0.480 71 Y N 0.019 120.254 120.300 -0.107 0.000 2.470 71 Y HA 0.623 5.173 4.550 -0.000 0.000 0.341 71 Y C 0.320 176.372 175.900 0.254 0.000 1.021 71 Y CA -0.296 57.853 58.100 0.081 0.000 1.025 71 Y CB 2.812 41.273 38.460 0.003 0.000 1.266 71 Y HN 0.762 nan 8.280 nan 0.000 0.448 72 T N -0.388 114.411 114.554 0.409 0.000 2.912 72 T HA 0.977 5.327 4.350 -0.000 0.000 0.288 72 T C -0.110 174.714 174.700 0.208 0.000 1.030 72 T CA -0.561 61.712 62.100 0.287 0.000 1.020 72 T CB 2.034 71.037 68.868 0.226 0.000 1.056 72 T HN 1.049 nan 8.240 nan 0.000 0.480 73 G N 0.927 109.813 108.800 0.143 0.000 2.495 73 G HA2 0.454 4.414 3.960 -0.000 0.000 0.294 73 G HA3 0.454 4.414 3.960 -0.000 0.000 0.294 73 G C -1.731 173.207 174.900 0.063 0.000 1.397 73 G CA -1.126 44.031 45.100 0.095 0.000 0.790 73 G HN 0.789 nan 8.290 nan 0.000 0.486 74 N N -1.177 117.547 118.700 0.040 0.000 2.514 74 N HA 0.587 5.327 4.740 -0.000 0.000 0.277 74 N C -0.647 174.854 175.510 -0.015 0.000 1.126 74 N CA 0.122 53.189 53.050 0.029 0.000 0.978 74 N CB 1.674 40.173 38.487 0.019 0.000 1.106 74 N HN 0.346 nan 8.380 nan 0.000 0.461 75 V N 1.627 121.535 119.914 -0.010 0.000 2.653 75 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 75 V C 0.165 176.297 176.094 0.063 0.000 1.097 75 V CA -0.794 61.446 62.300 -0.100 0.000 0.908 75 V CB 1.380 32.951 31.823 -0.420 0.000 1.024 75 V HN 0.858 nan 8.190 nan 0.000 0.435 76 S N 3.780 119.525 115.700 0.075 0.000 3.587 76 S HA -0.194 4.276 4.470 -0.000 0.000 0.337 76 S C 1.444 176.019 174.600 -0.042 0.000 1.119 76 S CA 1.621 59.905 58.200 0.141 0.000 0.976 76 S CB -1.160 62.285 63.200 0.408 0.000 0.922 76 S HN 2.822 nan 8.310 nan 0.000 0.503 77 G N -1.524 107.222 108.800 -0.091 0.000 2.176 77 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 77 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 77 G C -0.183 174.532 174.900 -0.309 0.000 0.979 77 G CA 0.480 45.438 45.100 -0.237 0.000 0.641 77 G HN 0.909 nan 8.290 nan 0.000 0.530 78 Y N -0.828 119.527 120.300 0.092 0.000 2.509 78 Y HA 0.636 5.186 4.550 -0.000 0.000 0.341 78 Y C 0.493 176.449 175.900 0.092 0.000 1.038 78 Y CA -1.201 56.967 58.100 0.112 0.000 1.089 78 Y CB 2.059 40.630 38.460 0.185 0.000 1.241 78 Y HN 0.067 nan 8.280 nan 0.000 0.468 79 V N 4.066 124.140 119.914 0.267 0.000 2.407 79 V HA 0.629 4.749 4.120 -0.000 0.000 0.278 79 V C -0.218 176.000 176.094 0.206 0.000 1.037 79 V CA -0.583 61.826 62.300 0.182 0.000 0.900 79 V CB 0.774 32.680 31.823 0.139 0.000 0.983 79 V HN 0.642 nan 8.190 nan 0.000 0.459 80 V N 2.898 122.914 119.914 0.171 0.000 3.182 80 V HA 0.689 4.808 4.120 -0.000 0.000 0.308 80 V C -0.520 175.677 176.094 0.172 0.000 1.240 80 V CA -0.980 61.428 62.300 0.181 0.000 1.063 80 V CB 2.118 34.057 31.823 0.193 0.000 1.076 80 V HN 0.368 nan 8.190 nan 0.000 0.446 81 V N 2.298 122.328 119.914 0.193 0.000 2.408 81 V HA 0.415 4.535 4.120 -0.000 0.000 0.267 81 V C 1.251 177.449 176.094 0.173 0.000 1.047 81 V CA -0.065 62.374 62.300 0.232 0.000 0.937 81 V CB 0.354 32.323 31.823 0.244 0.000 0.999 81 V HN 0.929 nan 8.190 nan 0.000 0.472 82 R N 2.357 122.961 120.500 0.175 0.000 2.265 82 R HA 0.248 4.588 4.340 -0.000 0.000 0.194 82 R C 0.650 177.019 176.300 0.115 0.000 0.931 82 R CA 0.269 56.432 56.100 0.105 0.000 1.032 82 R CB 0.647 30.980 30.300 0.055 0.000 0.980 82 R HN 0.601 nan 8.270 nan 0.000 0.497 83 S N 0.019 115.813 115.700 0.157 0.000 2.550 83 S HA 0.602 5.072 4.470 -0.000 0.000 0.270 83 S C -1.725 172.916 174.600 0.069 0.000 1.145 83 S CA -0.721 57.540 58.200 0.101 0.000 0.852 83 S CB 1.284 64.541 63.200 0.094 0.000 1.119 83 S HN 0.055 nan 8.310 nan 0.000 0.465 84 L N 2.147 123.371 121.223 0.000 0.000 2.434 84 L HA 0.666 5.006 4.340 -0.000 0.000 0.260 84 L C -0.999 175.745 176.870 -0.209 0.000 0.983 84 L CA -0.583 54.176 54.840 -0.134 0.000 0.820 84 L CB 2.797 44.766 42.059 -0.149 0.000 1.361 84 L HN 0.678 nan 8.230 nan 0.000 0.410 85 T N 1.513 115.831 114.554 -0.393 0.000 2.921 85 T HA 0.602 4.952 4.350 -0.000 0.000 0.297 85 T C -1.168 173.318 174.700 -0.356 0.000 1.013 85 T CA -0.399 61.531 62.100 -0.283 0.000 0.990 85 T CB 1.191 69.941 68.868 -0.197 0.000 1.023 85 T HN 0.116 nan 8.240 nan 0.000 0.447 86 F N 2.411 122.480 119.950 0.197 0.000 2.427 86 F HA 0.530 5.057 4.527 -0.000 0.000 0.348 86 F C 0.405 176.371 175.800 0.277 0.000 1.125 86 F CA -0.955 57.192 58.000 0.245 0.000 0.989 86 F CB 1.589 40.738 39.000 0.248 0.000 1.165 86 F HN 0.234 nan 8.300 nan 0.000 0.442 87 K N 2.915 123.521 120.400 0.344 0.000 2.265 87 K HA 0.521 4.841 4.320 -0.000 0.000 0.267 87 K C -0.083 176.653 176.600 0.227 0.000 0.994 87 K CA -0.364 56.066 56.287 0.238 0.000 0.860 87 K CB 1.131 33.703 32.500 0.119 0.000 1.099 87 K HN 0.788 nan 8.250 nan 0.000 0.448 88 T N -0.230 114.448 114.554 0.207 0.000 2.889 88 T HA 0.185 4.535 4.350 -0.000 0.000 0.278 88 T C 1.061 175.739 174.700 -0.036 0.000 0.995 88 T CA -0.694 61.460 62.100 0.090 0.000 0.966 88 T CB 0.724 69.681 68.868 0.147 0.000 1.237 88 T HN 0.660 nan 8.240 nan 0.000 0.591 89 N N -0.195 118.382 118.700 -0.205 0.000 2.521 89 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 89 N C 0.806 176.257 175.510 -0.100 0.000 1.146 89 N CA 0.178 53.110 53.050 -0.197 0.000 0.893 89 N CB -0.045 38.210 38.487 -0.388 0.000 0.975 89 N HN 0.670 nan 8.380 nan 0.000 0.451 90 K N -0.933 119.434 120.400 -0.056 0.000 2.511 90 K HA 0.231 4.551 4.320 -0.000 0.000 0.209 90 K C 0.144 176.723 176.600 -0.036 0.000 1.301 90 K CA 0.013 56.283 56.287 -0.027 0.000 0.967 90 K CB 1.340 33.839 32.500 -0.002 0.000 1.109 90 K HN 0.039 nan 8.250 nan 0.000 0.561 91 K N 0.251 120.629 120.400 -0.037 0.000 2.672 91 K HA 0.233 4.552 4.320 -0.000 0.000 0.295 91 K C -1.697 174.799 176.600 -0.173 0.000 1.042 91 K CA -0.467 55.724 56.287 -0.160 0.000 0.869 91 K CB 2.181 34.491 32.500 -0.316 0.000 1.541 91 K HN -0.186 nan 8.250 nan 0.000 0.396 92 T N 1.692 116.074 114.554 -0.286 0.000 2.807 92 T HA 0.493 4.843 4.350 -0.000 0.000 0.279 92 T C -1.576 172.944 174.700 -0.301 0.000 0.993 92 T CA -0.354 61.653 62.100 -0.155 0.000 0.970 92 T CB 0.340 69.152 68.868 -0.092 0.000 0.950 92 T HN 0.307 nan 8.240 nan 0.000 0.441 93 Y N 1.706 122.068 120.300 0.102 0.000 2.328 93 Y HA 0.641 5.191 4.550 -0.000 0.000 0.333 93 Y C 0.921 176.752 175.900 -0.115 0.000 0.958 93 Y CA -0.206 57.983 58.100 0.149 0.000 1.167 93 Y CB 1.554 40.241 38.460 0.378 0.000 1.151 93 Y HN 1.102 nan 8.280 nan 0.000 0.470 94 G N 3.372 111.874 108.800 -0.497 0.000 2.352 94 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.324 94 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.324 94 G C -2.975 171.610 174.900 -0.526 0.000 1.249 94 G CA -1.313 43.098 45.100 -1.148 0.000 1.053 94 G HN 0.485 nan 8.290 nan 0.000 0.492 95 P HA 0.514 nan 4.420 nan 0.000 0.272 95 P C -1.500 175.420 177.300 -0.634 0.000 1.230 95 P CA 0.056 62.882 63.100 -0.457 0.000 0.788 95 P CB 0.437 32.007 31.700 -0.217 0.000 0.949 96 Y N 0.128 120.302 120.300 -0.209 0.000 2.328 96 Y HA 0.560 5.110 4.550 -0.000 0.000 0.333 96 Y C 1.186 176.799 175.900 -0.477 0.000 0.958 96 Y CA 0.365 58.167 58.100 -0.497 0.000 1.167 96 Y CB 1.533 39.795 38.460 -0.330 0.000 1.151 96 Y HN 0.938 nan 8.280 nan 0.000 0.470 97 G N 0.402 108.908 108.800 -0.491 0.000 2.396 97 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.254 97 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.254 97 G C -1.757 173.112 174.900 -0.051 0.000 1.248 97 G CA -0.968 44.073 45.100 -0.098 0.000 1.033 97 G HN 0.459 nan 8.290 nan 0.000 0.502 98 V N 1.586 121.493 119.914 -0.012 0.000 2.389 98 V HA 0.448 4.568 4.120 -0.000 0.000 0.264 98 V C 1.354 177.333 176.094 -0.192 0.000 1.049 98 V CA 0.587 62.840 62.300 -0.078 0.000 0.932 98 V CB 0.699 32.486 31.823 -0.059 0.000 1.011 98 V HN 1.344 nan 8.190 nan 0.000 0.475 99 T N 1.008 115.378 114.554 -0.305 0.000 4.309 99 T HA 0.263 4.612 4.350 -0.000 0.000 0.242 99 T C 0.220 174.314 174.700 -1.010 0.000 1.142 99 T CA -0.136 61.538 62.100 -0.710 0.000 1.042 99 T CB -0.111 68.479 68.868 -0.464 0.000 1.366 99 T HN 0.539 nan 8.240 nan 0.000 0.942 100 S N 0.545 115.803 115.700 -0.737 0.000 2.547 100 S HA 0.814 5.284 4.470 -0.000 0.000 0.281 100 S C 0.297 174.801 174.600 -0.159 0.000 1.118 100 S CA 0.433 58.376 58.200 -0.429 0.000 0.947 100 S CB 1.174 64.248 63.200 -0.210 0.000 1.053 100 S HN 1.355 nan 8.310 nan 0.000 0.482 101 G N 2.438 111.247 108.800 0.015 0.000 2.317 101 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.196 101 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.196 101 G C -0.796 174.277 174.900 0.289 0.000 1.255 101 G CA -0.161 45.034 45.100 0.158 0.000 1.243 101 G HN 0.995 nan 8.290 nan 0.000 0.535 102 T N 4.537 119.256 114.554 0.275 0.000 2.749 102 T HA 0.653 5.003 4.350 -0.000 0.000 0.287 102 T C -2.278 172.486 174.700 0.107 0.000 0.970 102 T CA -0.534 61.679 62.100 0.187 0.000 0.980 102 T CB 2.105 71.051 68.868 0.129 0.000 0.924 102 T HN 0.553 nan 8.240 nan 0.000 0.456 103 P HA 0.506 nan 4.420 nan 0.000 0.276 103 P C -1.063 176.137 177.300 -0.166 0.000 1.244 103 P CA -0.522 62.245 63.100 -0.555 0.000 0.801 103 P CB 0.697 32.000 31.700 -0.663 0.000 1.006 104 F N -1.008 118.780 119.950 -0.269 0.000 2.668 104 F HA 0.674 5.201 4.527 -0.000 0.000 0.309 104 F C -1.571 174.156 175.800 -0.121 0.000 1.117 104 F CA -1.122 56.794 58.000 -0.140 0.000 0.951 104 F CB 1.430 40.380 39.000 -0.084 0.000 1.323 104 F HN 0.528 nan 8.300 nan 0.000 0.451 105 N N 1.232 120.006 118.700 0.122 0.000 2.504 105 N HA 0.592 5.332 4.740 -0.000 0.000 0.268 105 N C -2.572 173.020 175.510 0.138 0.000 1.184 105 N CA -1.089 51.985 53.050 0.039 0.000 0.875 105 N CB 2.542 40.980 38.487 -0.081 0.000 1.630 105 N HN 0.965 nan 8.380 nan 0.000 0.486 106 L N 1.339 122.651 121.223 0.148 0.000 2.442 106 L HA 0.652 4.992 4.340 -0.000 0.000 0.261 106 L C -2.963 173.975 176.870 0.113 0.000 1.000 106 L CA -1.500 53.417 54.840 0.129 0.000 0.882 106 L CB 1.313 43.466 42.059 0.156 0.000 1.207 106 L HN 0.516 nan 8.230 nan 0.000 0.443 107 P HA 0.440 nan 4.420 nan 0.000 0.290 107 P C -1.038 176.314 177.300 0.088 0.000 1.276 107 P CA -0.208 62.941 63.100 0.082 0.000 0.808 107 P CB 1.224 32.958 31.700 0.056 0.000 0.966 108 I N 2.098 122.733 120.570 0.109 0.000 2.330 108 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 108 I C 1.499 177.677 176.117 0.102 0.000 1.001 108 I CA 0.069 61.433 61.300 0.107 0.000 1.193 108 I CB 1.278 39.360 38.000 0.137 0.000 1.345 108 I HN 0.425 nan 8.210 nan 0.000 0.461 109 E N 3.942 124.188 120.200 0.076 0.000 2.140 109 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 109 E C 0.055 176.695 176.600 0.068 0.000 0.973 109 E CA 0.527 56.968 56.400 0.068 0.000 0.829 109 E CB 0.406 30.135 29.700 0.048 0.000 0.781 109 E HN 0.608 nan 8.360 nan 0.000 0.466 110 N N -0.731 118.003 118.700 0.056 0.000 2.542 110 N HA 0.417 5.157 4.740 -0.000 0.000 0.288 110 N C -1.001 174.529 175.510 0.033 0.000 1.115 110 N CA 0.483 53.557 53.050 0.040 0.000 0.924 110 N CB 1.846 40.348 38.487 0.026 0.000 1.526 110 N HN 0.245 nan 8.380 nan 0.000 0.515 111 G N 0.915 109.728 108.800 0.022 0.000 2.359 111 G HA2 0.216 4.176 3.960 -0.000 0.000 0.303 111 G HA3 0.216 4.176 3.960 -0.000 0.000 0.303 111 G C -2.229 172.688 174.900 0.028 0.000 1.293 111 G CA -0.821 44.291 45.100 0.020 0.000 0.964 111 G HN 0.531 nan 8.290 nan 0.000 0.531 112 L N -0.673 120.577 121.223 0.046 0.000 2.466 112 L HA 0.585 4.925 4.340 -0.000 0.000 0.258 112 L C -0.677 176.258 176.870 0.109 0.000 0.973 112 L CA -1.013 53.875 54.840 0.080 0.000 0.826 112 L CB 2.220 44.308 42.059 0.049 0.000 1.372 112 L HN 0.514 nan 8.230 nan 0.000 0.409 113 I N 2.335 122.994 120.570 0.148 0.000 2.416 113 I HA 0.111 4.281 4.170 -0.000 0.000 0.288 113 I C 0.852 177.049 176.117 0.134 0.000 1.051 113 I CA 0.137 61.506 61.300 0.115 0.000 1.375 113 I CB 1.286 39.366 38.000 0.134 0.000 1.407 113 I HN 0.408 nan 8.210 nan 0.000 0.516 114 V N 2.702 122.688 119.914 0.120 0.000 3.252 114 V HA 0.834 4.954 4.120 -0.000 0.000 0.320 114 V C 0.356 176.555 176.094 0.175 0.000 1.459 114 V CA 0.197 62.599 62.300 0.170 0.000 1.095 114 V CB -0.169 31.725 31.823 0.119 0.000 0.997 114 V HN 0.861 nan 8.190 nan 0.000 0.469 115 G N -0.238 108.640 108.800 0.130 0.000 2.411 115 G HA2 0.582 4.542 3.960 -0.000 0.000 0.295 115 G HA3 0.582 4.542 3.960 -0.000 0.000 0.295 115 G C -1.875 173.145 174.900 0.199 0.000 1.542 115 G CA -0.581 44.635 45.100 0.193 0.000 0.814 115 G HN 0.109 nan 8.290 nan 0.000 0.557 116 F N 0.183 120.546 119.950 0.688 0.000 2.603 116 F HA 0.807 5.334 4.527 -0.000 0.000 0.317 116 F C 0.329 176.476 175.800 0.578 0.000 1.066 116 F CA -0.698 57.718 58.000 0.693 0.000 0.941 116 F CB 3.084 42.577 39.000 0.822 0.000 1.291 116 F HN 0.722 nan 8.300 nan 0.000 0.472 117 K N 0.402 121.089 120.400 0.478 0.000 2.555 117 K HA 0.956 5.276 4.320 -0.000 0.000 0.279 117 K C -0.883 175.376 176.600 -0.568 0.000 0.986 117 K CA -1.026 55.170 56.287 -0.150 0.000 0.880 117 K CB 2.548 35.073 32.500 0.042 0.000 1.474 117 K HN 0.886 nan 8.250 nan 0.000 0.433 118 G N -0.062 107.972 108.800 -1.278 0.000 2.441 118 G HA2 0.383 4.343 3.960 -0.000 0.000 0.225 118 G HA3 0.383 4.343 3.960 -0.000 0.000 0.225 118 G C -1.635 172.740 174.900 -0.874 0.000 1.200 118 G CA -0.095 44.510 45.100 -0.825 0.000 0.947 118 G HN 0.774 nan 8.290 nan 0.000 0.484 119 S N -0.935 114.376 115.700 -0.649 0.000 2.543 119 S HA 0.707 5.177 4.470 -0.000 0.000 0.273 119 S C -1.681 172.807 174.600 -0.186 0.000 1.152 119 S CA -0.609 57.341 58.200 -0.416 0.000 0.910 119 S CB 1.035 63.742 63.200 -0.822 0.000 1.105 119 S HN 0.807 nan 8.310 nan 0.000 0.465 120 I N 3.859 124.376 120.570 -0.089 0.000 2.534 120 I HA 0.545 4.715 4.170 -0.000 0.000 0.288 120 I C 0.779 176.613 176.117 -0.471 0.000 1.077 120 I CA -0.680 60.506 61.300 -0.189 0.000 1.051 120 I CB 2.029 39.952 38.000 -0.128 0.000 1.234 120 I HN 0.784 nan 8.210 nan 0.000 0.425 121 G N 3.335 111.777 108.800 -0.596 0.000 3.110 121 G HA2 0.130 4.090 3.960 -0.000 0.000 0.207 121 G HA3 0.130 4.090 3.960 -0.000 0.000 0.207 121 G C 0.664 174.994 174.900 -0.949 0.000 1.841 121 G CA 0.218 44.639 45.100 -1.132 0.000 0.751 121 G HN 0.542 nan 8.290 nan 0.000 0.771 122 Y N -0.980 118.837 120.300 -0.805 0.000 2.263 122 Y HA 0.081 4.631 4.550 -0.000 0.000 0.292 122 Y C 0.889 176.218 175.900 -0.953 0.000 1.130 122 Y CA 0.354 57.894 58.100 -0.935 0.000 1.179 122 Y CB 0.321 37.886 38.460 -1.492 0.000 0.998 122 Y HN 0.147 nan 8.280 nan 0.000 0.532 123 W N -1.225 120.092 121.300 0.029 0.000 3.017 123 W HA 0.312 4.972 4.660 0.000 0.000 0.341 123 W C -1.192 175.268 176.519 -0.099 0.000 1.180 123 W CA -1.628 55.710 57.345 -0.011 0.000 1.097 123 W CB 0.394 29.915 29.460 0.101 0.000 1.468 123 W HN -0.462 nan 8.180 nan 0.000 0.584 124 L N 2.903 124.226 121.223 0.167 0.000 2.530 124 L HA 0.052 4.392 4.340 -0.000 0.000 0.273 124 L C 1.013 177.934 176.870 0.085 0.000 1.141 124 L CA 0.936 55.806 54.840 0.051 0.000 0.905 124 L CB -0.193 41.871 42.059 0.009 0.000 1.202 124 L HN 0.247 nan 8.230 nan 0.000 0.473 125 D N 4.565 124.952 120.400 -0.023 0.000 2.137 125 D HA -0.042 4.598 4.640 -0.000 0.000 0.202 125 D C -0.373 176.011 176.300 0.140 0.000 0.970 125 D CA 1.549 55.566 54.000 0.028 0.000 0.837 125 D CB 0.107 40.862 40.800 -0.075 0.000 0.981 125 D HN 0.604 nan 8.370 nan 0.000 0.475 126 Y N -1.160 119.201 120.300 0.101 0.000 2.732 126 Y HA 0.462 5.012 4.550 -0.000 0.000 0.342 126 Y C -1.717 174.276 175.900 0.155 0.000 1.203 126 Y CA -2.280 55.877 58.100 0.093 0.000 1.092 126 Y CB 0.333 38.783 38.460 -0.017 0.000 1.345 126 Y HN -0.143 nan 8.280 nan 0.000 0.458 127 F N -0.833 119.212 119.950 0.158 0.000 2.678 127 F HA 0.915 5.442 4.527 -0.000 0.000 0.308 127 F C -1.506 174.326 175.800 0.054 0.000 1.118 127 F CA -1.126 56.912 58.000 0.064 0.000 0.959 127 F CB 1.619 40.617 39.000 -0.004 0.000 1.305 127 F HN 0.603 nan 8.300 nan 0.000 0.443 128 S N 2.101 117.762 115.700 -0.065 0.000 2.671 128 S HA 0.850 5.320 4.470 -0.000 0.000 0.299 128 S C -1.056 173.564 174.600 0.033 0.000 1.116 128 S CA -0.967 57.115 58.200 -0.198 0.000 0.912 128 S CB 1.931 65.018 63.200 -0.189 0.000 1.130 128 S HN 0.692 nan 8.310 nan 0.000 0.501 129 M N 1.632 121.184 119.600 -0.081 0.000 2.393 129 M HA 0.437 4.917 4.480 -0.000 0.000 0.299 129 M C -1.861 174.383 176.300 -0.093 0.000 1.103 129 M CA -0.480 54.793 55.300 -0.045 0.000 0.910 129 M CB 1.774 34.366 32.600 -0.013 0.000 1.659 129 M HN 0.585 nan 8.290 nan 0.000 0.445 130 Y N 3.060 123.296 120.300 -0.106 0.000 2.316 130 Y HA 0.551 5.101 4.550 -0.000 0.000 0.331 130 Y C -0.292 175.579 175.900 -0.048 0.000 1.083 130 Y CA -0.158 57.906 58.100 -0.060 0.000 1.206 130 Y CB 0.682 39.118 38.460 -0.040 0.000 1.195 130 Y HN 0.460 nan 8.280 nan 0.000 0.497 131 L N 2.698 123.973 121.223 0.088 0.000 2.362 131 L HA 0.730 5.070 4.340 -0.000 0.000 0.271 131 L C -0.141 176.766 176.870 0.061 0.000 1.002 131 L CA -0.652 54.227 54.840 0.065 0.000 0.818 131 L CB 2.125 44.204 42.059 0.032 0.000 1.298 131 L HN 0.608 nan 8.230 nan 0.000 0.420 132 S N 1.331 117.064 115.700 0.055 0.000 2.656 132 S HA 0.706 5.176 4.470 -0.000 0.000 0.273 132 S C -0.967 173.648 174.600 0.025 0.000 1.168 132 S CA -0.575 57.648 58.200 0.038 0.000 0.817 132 S CB 1.425 64.649 63.200 0.041 0.000 1.146 132 S HN 0.466 nan 8.310 nan 0.000 0.475 133 L N 0.000 121.231 121.223 0.013 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.841 54.840 0.001 0.000 0.813 133 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502