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 1jwh_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSSEEVSWIS WFCGLRGNEF FCEVDEDYIQ DKFNLTGLNE QVPHYRQALD DATA SEQUENCE MILDLEPDEE LEDNPNQSDL IEQAAEMLYG LIHARYILTN RGIAQMLEKY DATA SEQUENCE QQGDFGYCPR VYCENQPMLP IGLSDIPGEA MVKLYCPKCM DVYTPKSSRH DATA SEQUENCE HHTDGAYFGT GFPHMLFMVH PEYRPKRPAN QFVPRLYGFK IHPMAYQLQL DATA SEQUENCE QAAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 S N 1.136 116.842 115.700 0.010 0.000 2.613 3 S HA 0.345 4.815 4.470 0.001 0.000 0.235 3 S C 0.374 174.981 174.600 0.012 0.000 1.073 3 S CA -0.113 58.093 58.200 0.010 0.000 0.899 3 S CB 0.575 63.780 63.200 0.008 0.000 0.818 3 S HN 0.323 nan 8.310 nan 0.000 0.484 4 S N 2.434 118.141 115.700 0.012 0.000 2.465 4 S HA 0.379 4.850 4.470 0.001 0.000 0.279 4 S C -0.098 174.512 174.600 0.017 0.000 1.201 4 S CA -0.224 57.985 58.200 0.014 0.000 1.053 4 S CB 1.052 64.259 63.200 0.011 0.000 0.953 4 S HN 0.213 nan 8.310 nan 0.000 0.488 5 E N 2.350 122.563 120.200 0.021 0.000 3.582 5 E HA 0.091 4.442 4.350 0.001 0.000 0.217 5 E C 1.032 177.652 176.600 0.034 0.000 1.092 5 E CA -0.252 56.163 56.400 0.026 0.000 1.365 5 E CB 0.020 29.735 29.700 0.025 0.000 1.278 5 E HN 0.597 nan 8.360 nan 0.000 0.439 6 E N 0.379 120.599 120.200 0.034 0.000 2.510 6 E HA -0.058 4.293 4.350 0.001 0.000 0.202 6 E C 0.660 177.297 176.600 0.062 0.000 1.072 6 E CA 0.416 56.843 56.400 0.045 0.000 0.883 6 E CB -0.891 28.829 29.700 0.034 0.000 0.818 6 E HN 0.102 nan 8.360 nan 0.000 0.548 7 V N 0.843 120.789 119.914 0.053 0.000 3.718 7 V HA -0.354 3.767 4.120 0.001 0.000 0.454 7 V C 1.393 177.533 176.094 0.077 0.000 1.818 7 V CA 1.147 63.483 62.300 0.060 0.000 2.192 7 V CB -1.666 30.196 31.823 0.065 0.000 2.097 7 V HN 0.717 nan 8.190 nan 0.000 0.520 8 S N -0.122 115.628 115.700 0.083 0.000 2.278 8 S HA 0.046 4.516 4.470 0.001 0.000 0.218 8 S C 0.452 175.177 174.600 0.208 0.000 1.345 8 S CA 1.218 59.485 58.200 0.111 0.000 1.006 8 S CB -0.118 63.133 63.200 0.084 0.000 0.811 8 S HN 1.246 nan 8.310 nan 0.000 0.459 9 W N -0.191 121.116 121.300 0.012 0.000 2.762 9 W HA 0.301 4.962 4.660 0.001 0.000 0.265 9 W C 1.516 178.179 176.519 0.241 0.000 1.263 9 W CA -0.078 57.322 57.345 0.092 0.000 1.411 9 W CB -0.351 29.084 29.460 -0.041 0.000 1.065 9 W HN 0.444 nan 8.180 nan 0.000 0.609 10 I N 1.088 121.832 120.570 0.290 0.000 2.142 10 I HA -0.307 3.864 4.170 0.001 0.000 0.240 10 I C 2.858 179.029 176.117 0.091 0.000 1.078 10 I CA 2.193 63.534 61.300 0.068 0.000 1.343 10 I CB -1.408 36.555 38.000 -0.061 0.000 1.046 10 I HN 0.091 nan 8.210 nan 0.000 0.405 11 S N -0.303 115.460 115.700 0.105 0.000 2.465 11 S HA -0.258 4.213 4.470 0.001 0.000 0.241 11 S C 1.829 176.471 174.600 0.070 0.000 1.000 11 S CA 0.880 59.127 58.200 0.078 0.000 0.964 11 S CB -0.978 62.268 63.200 0.077 0.000 0.763 11 S HN 0.630 nan 8.310 nan 0.000 0.512 12 W N 1.357 122.610 121.300 -0.077 0.000 2.452 12 W HA 0.134 4.795 4.660 0.001 0.000 0.313 12 W C 1.814 178.222 176.519 -0.185 0.000 1.176 12 W CA 0.745 58.011 57.345 -0.132 0.000 1.350 12 W CB -0.926 28.423 29.460 -0.185 0.000 1.148 12 W HN 0.240 nan 8.180 nan 0.000 0.498 13 F N 1.126 120.597 119.950 -0.799 0.000 2.365 13 F HA -0.089 4.438 4.527 0.001 0.000 0.300 13 F C 1.481 176.934 175.800 -0.578 0.000 1.090 13 F CA 1.348 58.587 58.000 -1.268 0.000 1.408 13 F CB -0.406 37.980 39.000 -1.024 0.000 1.060 13 F HN -0.153 nan 8.300 nan 0.000 0.534 14 C N 0.717 119.844 119.300 -0.288 0.000 2.480 14 C HA 0.440 4.900 4.460 0.001 0.000 0.317 14 C C 1.907 176.769 174.990 -0.212 0.000 1.300 14 C CA 0.486 59.423 59.018 -0.136 0.000 1.706 14 C CB -1.380 26.412 27.740 0.087 0.000 1.840 14 C HN 0.654 nan 8.230 nan 0.000 0.596 15 G N -0.152 108.417 108.800 -0.385 0.000 4.165 15 G HA2 0.405 4.366 3.960 0.001 0.000 0.287 15 G HA3 0.405 4.366 3.960 0.001 0.000 0.287 15 G C 0.060 174.736 174.900 -0.374 0.000 1.019 15 G CA -0.044 44.876 45.100 -0.300 0.000 0.806 15 G HN 0.399 nan 8.290 nan 0.000 0.447 16 L N -0.577 120.331 121.223 -0.526 0.000 2.376 16 L HA 0.608 4.949 4.340 0.001 0.000 0.267 16 L C 0.464 177.125 176.870 -0.349 0.000 1.035 16 L CA -1.391 53.170 54.840 -0.466 0.000 0.800 16 L CB 0.855 42.531 42.059 -0.637 0.000 1.290 16 L HN -0.137 nan 8.230 nan 0.000 0.462 17 R N 0.330 120.678 120.500 -0.254 0.000 2.522 17 R HA 0.194 4.535 4.340 0.001 0.000 0.284 17 R C 0.952 177.116 176.300 -0.226 0.000 1.032 17 R CA 1.002 56.994 56.100 -0.179 0.000 1.049 17 R CB 0.154 30.392 30.300 -0.105 0.000 0.956 17 R HN 0.973 nan 8.270 nan 0.000 0.422 18 G N 2.730 111.371 108.800 -0.264 0.000 2.267 18 G HA2 -0.294 3.666 3.960 0.001 0.000 0.257 18 G HA3 -0.294 3.666 3.960 0.001 0.000 0.257 18 G C 0.369 174.839 174.900 -0.716 0.000 0.998 18 G CA 0.088 44.895 45.100 -0.489 0.000 0.620 18 G HN 0.646 nan 8.290 nan 0.000 0.529 19 N N 0.938 119.331 118.700 -0.513 0.000 2.378 19 N HA 0.305 5.046 4.740 0.001 0.000 0.243 19 N C 1.229 176.559 175.510 -0.300 0.000 1.137 19 N CA 0.551 53.374 53.050 -0.378 0.000 0.862 19 N CB 0.615 38.821 38.487 -0.469 0.000 1.116 19 N HN 0.524 nan 8.380 nan 0.000 0.499 20 E N -0.370 119.529 120.200 -0.501 0.000 2.170 20 E HA 0.066 4.417 4.350 0.001 0.000 0.191 20 E C 0.882 177.448 176.600 -0.058 0.000 0.981 20 E CA 0.687 56.903 56.400 -0.308 0.000 0.830 20 E CB -0.041 29.433 29.700 -0.378 0.000 0.775 20 E HN 0.195 nan 8.360 nan 0.000 0.470 21 F N 0.034 119.896 119.950 -0.146 0.000 2.234 21 F HA 0.028 4.555 4.527 0.001 0.000 0.299 21 F C 0.697 176.728 175.800 0.384 0.000 1.087 21 F CA 0.020 58.134 58.000 0.191 0.000 1.340 21 F CB -0.784 38.239 39.000 0.039 0.000 1.031 21 F HN -0.096 nan 8.300 nan 0.000 0.500 22 F N 1.067 121.210 119.950 0.320 0.000 2.572 22 F HA 0.137 4.664 4.527 0.001 0.000 0.370 22 F C 0.971 176.923 175.800 0.254 0.000 1.103 22 F CA -1.387 56.648 58.000 0.059 0.000 1.286 22 F CB -0.198 38.711 39.000 -0.152 0.000 1.105 22 F HN -0.022 nan 8.300 nan 0.000 0.583 23 C N 1.565 121.282 119.300 0.696 0.000 2.376 23 C HA 0.591 5.052 4.460 0.001 0.000 0.335 23 C C -0.247 174.994 174.990 0.418 0.000 1.229 23 C CA -1.248 58.048 59.018 0.464 0.000 1.867 23 C CB 0.530 28.518 27.740 0.412 0.000 2.319 23 C HN 0.820 nan 8.230 nan 0.000 0.515 24 E N 1.555 121.917 120.200 0.271 0.000 2.328 24 E HA 0.245 4.596 4.350 0.001 0.000 0.265 24 E C -0.416 176.224 176.600 0.067 0.000 1.057 24 E CA -0.138 56.379 56.400 0.195 0.000 0.916 24 E CB 0.734 30.504 29.700 0.116 0.000 0.993 24 E HN 0.590 nan 8.360 nan 0.000 0.446 25 V N 5.788 125.694 119.914 -0.013 0.000 2.229 25 V HA -0.060 4.061 4.120 0.001 0.000 0.245 25 V C 0.258 176.172 176.094 -0.300 0.000 1.243 25 V CA -0.532 61.506 62.300 -0.437 0.000 1.176 25 V CB -0.970 30.658 31.823 -0.324 0.000 1.323 25 V HN 0.653 nan 8.190 nan 0.000 0.499 26 D N 3.368 123.650 120.400 -0.197 0.000 2.703 26 D HA -0.179 4.461 4.640 0.001 0.000 0.225 26 D C 1.177 177.451 176.300 -0.045 0.000 1.119 26 D CA 0.338 54.302 54.000 -0.061 0.000 0.845 26 D CB 1.042 41.853 40.800 0.020 0.000 1.182 26 D HN 0.796 nan 8.370 nan 0.000 0.493 27 E N 1.497 121.685 120.200 -0.019 0.000 2.333 27 E HA -0.235 4.116 4.350 0.001 0.000 0.198 27 E C 0.520 177.144 176.600 0.041 0.000 1.007 27 E CA 0.784 57.180 56.400 -0.006 0.000 0.845 27 E CB -0.202 29.481 29.700 -0.028 0.000 0.766 27 E HN 0.393 nan 8.360 nan 0.000 0.507 28 D N 0.577 121.020 120.400 0.071 0.000 2.218 28 D HA -0.256 4.385 4.640 0.001 0.000 0.194 28 D C 1.376 177.767 176.300 0.151 0.000 1.007 28 D CA 1.457 55.518 54.000 0.101 0.000 0.879 28 D CB -0.311 40.562 40.800 0.121 0.000 0.918 28 D HN 0.400 nan 8.370 nan 0.000 0.449 29 Y N 0.138 120.463 120.300 0.042 0.000 2.448 29 Y HA 0.165 4.716 4.550 0.001 0.000 0.289 29 Y C 1.800 177.716 175.900 0.026 0.000 1.114 29 Y CA 0.554 58.693 58.100 0.065 0.000 1.235 29 Y CB 0.147 38.690 38.460 0.138 0.000 1.045 29 Y HN -0.042 nan 8.280 nan 0.000 0.554 30 I N -0.547 120.016 120.570 -0.011 0.000 2.584 30 I HA -0.200 3.971 4.170 0.001 0.000 0.255 30 I C 2.024 178.077 176.117 -0.107 0.000 1.145 30 I CA 0.760 61.996 61.300 -0.107 0.000 1.462 30 I CB -0.381 37.578 38.000 -0.069 0.000 1.102 30 I HN 0.183 nan 8.210 nan 0.000 0.433 31 Q N 0.503 120.268 119.800 -0.060 0.000 2.084 31 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 31 Q C 0.934 176.911 176.000 -0.038 0.000 0.978 31 Q CA 0.932 56.708 55.803 -0.045 0.000 0.844 31 Q CB -0.198 28.528 28.738 -0.021 0.000 0.898 31 Q HN 0.336 nan 8.270 nan 0.000 0.426 32 D N 1.615 121.994 120.400 -0.035 0.000 2.606 32 D HA -0.057 4.584 4.640 0.001 0.000 0.234 32 D C 0.224 176.508 176.300 -0.025 0.000 1.140 32 D CA 0.285 54.285 54.000 -0.000 0.000 1.182 32 D CB 0.025 40.848 40.800 0.038 0.000 1.130 32 D HN 0.107 nan 8.370 nan 0.000 0.485 33 K N 0.814 121.212 120.400 -0.005 0.000 2.525 33 K HA -0.228 4.093 4.320 0.001 0.000 0.199 33 K C 1.494 178.122 176.600 0.047 0.000 1.047 33 K CA 0.544 56.835 56.287 0.007 0.000 0.930 33 K CB -0.209 32.313 32.500 0.036 0.000 0.763 33 K HN 0.391 nan 8.250 nan 0.000 0.492 34 F N 1.723 121.623 119.950 -0.084 0.000 2.451 34 F HA -0.102 4.426 4.527 0.001 0.000 0.299 34 F C 1.238 176.985 175.800 -0.088 0.000 1.101 34 F CA 1.052 59.012 58.000 -0.066 0.000 1.436 34 F CB -0.044 38.928 39.000 -0.046 0.000 1.074 34 F HN 0.052 nan 8.300 nan 0.000 0.553 35 N N 0.651 119.103 118.700 -0.413 0.000 2.428 35 N HA 0.035 4.776 4.740 0.001 0.000 0.181 35 N C 1.900 177.233 175.510 -0.294 0.000 1.028 35 N CA 0.962 53.683 53.050 -0.547 0.000 0.877 35 N CB -0.532 37.396 38.487 -0.931 0.000 1.064 35 N HN 0.331 nan 8.380 nan 0.000 0.434 36 L N 1.708 122.817 121.223 -0.191 0.000 2.551 36 L HA -0.034 4.307 4.340 0.001 0.000 0.230 36 L C 0.430 177.285 176.870 -0.026 0.000 1.163 36 L CA 0.394 55.209 54.840 -0.042 0.000 0.826 36 L CB -1.382 40.715 42.059 0.063 0.000 0.943 36 L HN 0.000 nan 8.230 nan 0.000 0.452 37 T N 0.435 114.942 114.554 -0.078 0.000 2.882 37 T HA 0.042 4.392 4.350 0.001 0.000 0.330 37 T C 1.440 176.091 174.700 -0.082 0.000 1.075 37 T CA 1.019 63.076 62.100 -0.071 0.000 1.129 37 T CB 0.578 69.404 68.868 -0.069 0.000 1.071 37 T HN 0.631 nan 8.240 nan 0.000 0.531 38 G N 1.295 110.038 108.800 -0.096 0.000 2.284 38 G HA2 -0.333 3.627 3.960 0.001 0.000 0.268 38 G HA3 -0.333 3.627 3.960 0.001 0.000 0.268 38 G C 1.045 175.871 174.900 -0.124 0.000 0.980 38 G CA 0.873 45.915 45.100 -0.097 0.000 0.631 38 G HN 0.665 nan 8.290 nan 0.000 0.548 39 L N 1.216 122.356 121.223 -0.138 0.000 1.994 39 L HA -0.137 4.204 4.340 0.001 0.000 0.208 39 L C 2.967 179.682 176.870 -0.258 0.000 1.071 39 L CA 1.931 56.707 54.840 -0.107 0.000 0.745 39 L CB -0.831 41.266 42.059 0.063 0.000 0.892 39 L HN 0.593 nan 8.230 nan 0.000 0.431 40 N N 1.380 119.631 118.700 -0.748 0.000 2.242 40 N HA -0.287 4.454 4.740 0.001 0.000 0.193 40 N C 0.940 176.256 175.510 -0.323 0.000 1.000 40 N CA 1.940 54.426 53.050 -0.940 0.000 0.885 40 N CB -0.826 37.005 38.487 -1.093 0.000 0.988 40 N HN 0.645 nan 8.380 nan 0.000 0.444 41 E N -0.119 119.954 120.200 -0.212 0.000 2.335 41 E HA 0.091 4.442 4.350 0.001 0.000 0.191 41 E C 0.573 177.141 176.600 -0.054 0.000 1.077 41 E CA -0.059 56.279 56.400 -0.104 0.000 1.010 41 E CB 0.085 29.735 29.700 -0.084 0.000 1.141 41 E HN 0.550 nan 8.360 nan 0.000 0.452 42 Q N 0.134 119.908 119.800 -0.042 0.000 2.164 42 Q HA 0.167 4.508 4.340 0.001 0.000 0.165 42 Q C 0.415 176.430 176.000 0.025 0.000 0.570 42 Q CA -0.292 55.512 55.803 0.000 0.000 0.759 42 Q CB 0.423 29.166 28.738 0.008 0.000 1.059 42 Q HN 0.058 nan 8.270 nan 0.000 0.464 43 V N 4.901 124.847 119.914 0.055 0.000 2.814 43 V HA 0.028 4.148 4.120 0.001 0.000 0.307 43 V C -2.016 174.122 176.094 0.073 0.000 1.089 43 V CA -0.429 61.914 62.300 0.072 0.000 1.212 43 V CB -0.155 31.737 31.823 0.114 0.000 0.912 43 V HN 0.339 nan 8.190 nan 0.000 0.497 44 P HA 0.297 nan 4.420 nan 0.000 0.286 44 P C -0.239 177.093 177.300 0.055 0.000 1.261 44 P CA -0.348 62.739 63.100 -0.022 0.000 0.821 44 P CB 0.436 32.022 31.700 -0.190 0.000 1.013 45 H N -0.949 118.153 119.070 0.053 0.000 2.862 45 H HA -0.256 4.301 4.556 0.001 0.000 0.290 45 H C 0.698 176.048 175.328 0.037 0.000 1.211 45 H CA 0.041 56.108 56.048 0.032 0.000 1.140 45 H CB -1.998 27.763 29.762 -0.001 0.000 1.341 45 H HN 0.471 nan 8.280 nan 0.000 0.392 46 Y N 1.671 122.009 120.300 0.063 0.000 2.024 46 Y HA -0.430 4.120 4.550 0.001 0.000 0.257 46 Y C 2.542 178.424 175.900 -0.030 0.000 1.233 46 Y CA 2.854 60.952 58.100 -0.002 0.000 1.087 46 Y CB -0.335 38.119 38.460 -0.011 0.000 0.905 46 Y HN 0.348 nan 8.280 nan 0.000 0.503 47 R N 0.230 120.704 120.500 -0.043 0.000 2.151 47 R HA -0.199 4.142 4.340 0.001 0.000 0.220 47 R C 2.356 178.544 176.300 -0.187 0.000 1.120 47 R CA 2.489 58.489 56.100 -0.166 0.000 0.882 47 R CB -1.173 29.103 30.300 -0.039 0.000 0.806 47 R HN 0.601 nan 8.270 nan 0.000 0.440 48 Q N -0.330 119.404 119.800 -0.110 0.000 2.274 48 Q HA -0.349 3.992 4.340 0.001 0.000 0.217 48 Q C 1.937 177.845 176.000 -0.153 0.000 1.008 48 Q CA 2.318 58.052 55.803 -0.115 0.000 0.925 48 Q CB -0.546 28.142 28.738 -0.084 0.000 0.957 48 Q HN 0.553 nan 8.270 nan 0.000 0.416 49 A N 1.040 123.767 122.820 -0.156 0.000 1.821 49 A HA -0.154 4.167 4.320 0.001 0.000 0.215 49 A C 2.014 179.384 177.584 -0.357 0.000 1.214 49 A CA 1.292 53.195 52.037 -0.223 0.000 0.608 49 A CB -0.890 18.005 19.000 -0.174 0.000 0.862 49 A HN 0.345 nan 8.150 nan 0.000 0.448 50 L N 0.563 121.537 121.223 -0.414 0.000 2.283 50 L HA -0.240 4.100 4.340 0.001 0.000 0.217 50 L C 1.260 177.900 176.870 -0.382 0.000 1.104 50 L CA 2.662 57.230 54.840 -0.453 0.000 0.772 50 L CB -1.129 40.579 42.059 -0.585 0.000 0.899 50 L HN 0.490 nan 8.230 nan 0.000 0.439 51 D N -1.209 118.996 120.400 -0.325 0.000 2.110 51 D HA -0.195 4.445 4.640 0.001 0.000 0.202 51 D C 2.201 178.311 176.300 -0.317 0.000 0.975 51 D CA 1.557 55.398 54.000 -0.265 0.000 0.839 51 D CB -0.304 40.375 40.800 -0.202 0.000 0.996 51 D HN 0.420 nan 8.370 nan 0.000 0.464 52 M N 0.506 119.886 119.600 -0.366 0.000 2.143 52 M HA -0.207 4.273 4.480 0.001 0.000 0.258 52 M C 1.522 177.386 176.300 -0.727 0.000 1.071 52 M CA 1.607 56.627 55.300 -0.466 0.000 1.088 52 M CB -0.128 32.189 32.600 -0.472 0.000 1.360 52 M HN 0.040 nan 8.290 nan 0.000 0.404 53 I N -0.068 120.026 120.570 -0.792 0.000 2.353 53 I HA -0.237 3.933 4.170 0.001 0.000 0.248 53 I C 1.830 177.688 176.117 -0.432 0.000 1.119 53 I CA 0.975 61.746 61.300 -0.882 0.000 1.417 53 I CB -0.336 37.222 38.000 -0.737 0.000 1.078 53 I HN 0.342 nan 8.210 nan 0.000 0.421 54 L N 0.033 121.064 121.223 -0.319 0.000 2.567 54 L HA 0.100 4.441 4.340 0.001 0.000 0.225 54 L C -0.338 176.447 176.870 -0.143 0.000 1.119 54 L CA 0.179 54.904 54.840 -0.192 0.000 0.871 54 L CB -0.203 41.754 42.059 -0.170 0.000 1.036 54 L HN 0.225 nan 8.230 nan 0.000 0.459 55 D N 0.732 121.026 120.400 -0.177 0.000 3.515 55 D HA -0.147 4.493 4.640 0.001 0.000 0.247 55 D C 0.234 176.472 176.300 -0.103 0.000 1.084 55 D CA 0.467 54.394 54.000 -0.122 0.000 1.030 55 D CB -1.003 39.763 40.800 -0.056 0.000 0.946 55 D HN 0.247 nan 8.370 nan 0.000 0.420 56 L N 0.246 121.396 121.223 -0.121 0.000 3.013 56 L HA 0.421 4.761 4.340 0.001 0.000 0.181 56 L C 0.806 177.626 176.870 -0.084 0.000 1.369 56 L CA -0.173 54.608 54.840 -0.098 0.000 1.743 56 L CB 0.268 42.261 42.059 -0.111 0.000 1.790 56 L HN 0.027 nan 8.230 nan 0.000 0.899 57 E N -0.761 119.386 120.200 -0.089 0.000 2.363 57 E HA 0.320 4.670 4.350 0.001 0.000 0.281 57 E C -2.383 174.168 176.600 -0.080 0.000 0.953 57 E CA -1.310 55.045 56.400 -0.075 0.000 0.778 57 E CB 2.454 32.118 29.700 -0.059 0.000 1.220 57 E HN 0.102 nan 8.360 nan 0.000 0.431 58 P HA 0.140 nan 4.420 nan 0.000 0.291 58 P C -0.745 176.518 177.300 -0.063 0.000 1.287 58 P CA 0.018 63.076 63.100 -0.070 0.000 0.767 58 P CB 0.383 32.049 31.700 -0.058 0.000 1.290 59 D N -2.266 118.100 120.400 -0.057 0.000 2.992 59 D HA 0.077 4.718 4.640 0.001 0.000 0.372 59 D C 0.056 176.330 176.300 -0.042 0.000 1.374 59 D CA -0.088 53.881 54.000 -0.052 0.000 0.769 59 D CB -0.214 40.550 40.800 -0.060 0.000 1.215 59 D HN 0.190 nan 8.370 nan 0.000 0.473 60 E N -0.007 120.170 120.200 -0.037 0.000 2.393 60 E HA -0.178 4.173 4.350 0.001 0.000 0.201 60 E C 1.094 177.680 176.600 -0.024 0.000 1.025 60 E CA 1.073 57.455 56.400 -0.030 0.000 0.856 60 E CB 0.091 29.774 29.700 -0.029 0.000 0.771 60 E HN 0.226 nan 8.360 nan 0.000 0.526 61 E N -0.679 119.508 120.200 -0.023 0.000 2.508 61 E HA 0.190 4.541 4.350 0.001 0.000 0.217 61 E C 0.202 176.791 176.600 -0.018 0.000 0.896 61 E CA -0.285 56.104 56.400 -0.018 0.000 1.118 61 E CB 0.184 29.874 29.700 -0.017 0.000 1.133 61 E HN 0.310 nan 8.360 nan 0.000 0.526 62 L N 0.229 121.438 121.223 -0.022 0.000 2.477 62 L HA 0.059 4.399 4.340 0.001 0.000 0.289 62 L C 0.604 177.464 176.870 -0.017 0.000 1.279 62 L CA 0.180 55.007 54.840 -0.022 0.000 0.825 62 L CB 0.520 42.561 42.059 -0.031 0.000 1.085 62 L HN -0.190 nan 8.230 nan 0.000 0.548 63 E N 0.324 120.514 120.200 -0.015 0.000 3.136 63 E HA 0.116 4.467 4.350 0.001 0.000 0.271 63 E C -0.392 176.205 176.600 -0.005 0.000 1.454 63 E CA 0.384 56.779 56.400 -0.009 0.000 1.194 63 E CB 0.085 29.781 29.700 -0.007 0.000 1.175 63 E HN 0.890 nan 8.360 nan 0.000 0.726 64 D N -1.215 119.187 120.400 0.002 0.000 3.285 64 D HA 0.028 4.669 4.640 0.001 0.000 0.314 64 D C 0.615 176.925 176.300 0.017 0.000 1.601 64 D CA -0.104 53.902 54.000 0.010 0.000 0.772 64 D CB -0.209 40.597 40.800 0.010 0.000 1.312 64 D HN 0.211 nan 8.370 nan 0.000 0.550 65 N N 0.954 119.663 118.700 0.016 0.000 2.043 65 N HA -0.076 4.665 4.740 0.001 0.000 0.193 65 N C -1.049 174.478 175.510 0.029 0.000 1.037 65 N CA 1.342 54.404 53.050 0.019 0.000 0.851 65 N CB -0.414 38.083 38.487 0.017 0.000 1.027 65 N HN 0.265 nan 8.380 nan 0.000 0.422 66 P HA 0.088 nan 4.420 nan 0.000 0.253 66 P C -0.516 176.819 177.300 0.059 0.000 1.281 66 P CA 0.123 63.257 63.100 0.056 0.000 0.792 66 P CB -0.637 31.114 31.700 0.086 0.000 1.193 67 N N -0.180 118.547 118.700 0.044 0.000 2.708 67 N HA -0.290 4.450 4.740 0.001 0.000 0.249 67 N C 0.995 176.537 175.510 0.054 0.000 1.097 67 N CA -0.002 53.073 53.050 0.041 0.000 0.710 67 N CB -0.575 37.935 38.487 0.038 0.000 1.032 67 N HN 0.248 nan 8.380 nan 0.000 0.551 68 Q N -0.245 119.597 119.800 0.069 0.000 2.242 68 Q HA -0.231 4.110 4.340 0.001 0.000 0.211 68 Q C 1.896 177.935 176.000 0.064 0.000 0.992 68 Q CA 1.879 57.741 55.803 0.099 0.000 0.889 68 Q CB -0.193 28.589 28.738 0.074 0.000 0.913 68 Q HN 0.498 nan 8.270 nan 0.000 0.422 69 S N -0.064 115.657 115.700 0.034 0.000 2.461 69 S HA -0.220 4.251 4.470 0.001 0.000 0.246 69 S C 1.134 175.752 174.600 0.029 0.000 1.007 69 S CA 1.835 60.047 58.200 0.019 0.000 0.976 69 S CB -0.030 63.177 63.200 0.011 0.000 0.763 69 S HN 0.446 nan 8.310 nan 0.000 0.508 70 D N -0.961 119.465 120.400 0.045 0.000 2.415 70 D HA 0.183 4.824 4.640 0.001 0.000 0.269 70 D C 1.542 177.881 176.300 0.064 0.000 1.099 70 D CA -0.066 53.967 54.000 0.053 0.000 0.865 70 D CB -0.461 40.370 40.800 0.052 0.000 1.359 70 D HN 0.325 nan 8.370 nan 0.000 0.506 71 L N 0.396 121.659 121.223 0.065 0.000 2.187 71 L HA -0.097 4.244 4.340 0.001 0.000 0.213 71 L C 1.741 178.641 176.870 0.050 0.000 1.100 71 L CA 0.823 55.696 54.840 0.054 0.000 0.765 71 L CB -0.059 42.036 42.059 0.060 0.000 0.904 71 L HN 0.116 nan 8.230 nan 0.000 0.437 72 I N -0.343 120.275 120.570 0.080 0.000 2.406 72 I HA -0.215 3.956 4.170 0.001 0.000 0.249 72 I C 2.396 178.534 176.117 0.035 0.000 1.122 72 I CA 0.954 62.292 61.300 0.063 0.000 1.431 72 I CB -0.216 37.812 38.000 0.048 0.000 1.087 72 I HN 0.195 nan 8.210 nan 0.000 0.424 73 E N 0.297 120.534 120.200 0.062 0.000 2.086 73 E HA -0.331 4.019 4.350 0.001 0.000 0.200 73 E C 2.101 178.801 176.600 0.167 0.000 1.012 73 E CA 1.700 58.173 56.400 0.121 0.000 0.812 73 E CB -0.394 29.389 29.700 0.137 0.000 0.743 73 E HN 0.640 nan 8.360 nan 0.000 0.453 74 Q N 0.281 120.159 119.800 0.131 0.000 2.002 74 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 74 Q C 2.303 178.369 176.000 0.110 0.000 0.988 74 Q CA 1.635 57.522 55.803 0.139 0.000 0.843 74 Q CB -0.321 28.477 28.738 0.100 0.000 0.908 74 Q HN 0.288 nan 8.270 nan 0.000 0.420 75 A N 1.213 124.060 122.820 0.046 0.000 1.948 75 A HA -0.224 4.097 4.320 0.001 0.000 0.220 75 A C 2.293 179.865 177.584 -0.020 0.000 1.177 75 A CA 1.772 53.814 52.037 0.009 0.000 0.636 75 A CB -0.959 18.028 19.000 -0.021 0.000 0.815 75 A HN 0.436 nan 8.150 nan 0.000 0.449 76 A N -0.143 122.653 122.820 -0.040 0.000 1.841 76 A HA -0.252 4.069 4.320 0.001 0.000 0.216 76 A C 2.095 179.695 177.584 0.026 0.000 1.199 76 A CA 2.054 53.981 52.037 -0.182 0.000 0.621 76 A CB -0.767 18.086 19.000 -0.246 0.000 0.835 76 A HN 0.710 nan 8.150 nan 0.000 0.445 77 E N -1.209 119.167 120.200 0.293 0.000 2.031 77 E HA -0.234 4.117 4.350 0.001 0.000 0.193 77 E C 2.092 178.728 176.600 0.060 0.000 0.994 77 E CA 1.436 57.945 56.400 0.182 0.000 0.800 77 E CB -0.264 29.590 29.700 0.256 0.000 0.752 77 E HN 0.444 nan 8.360 nan 0.000 0.447 78 M N 0.895 120.569 119.600 0.124 0.000 2.226 78 M HA -0.223 4.258 4.480 0.001 0.000 0.257 78 M C 2.465 178.685 176.300 -0.134 0.000 1.070 78 M CA 1.547 56.906 55.300 0.098 0.000 1.087 78 M CB -0.858 31.810 32.600 0.115 0.000 1.278 78 M HN 0.382 nan 8.290 nan 0.000 0.426 79 L N 0.119 121.290 121.223 -0.086 0.000 1.989 79 L HA -0.246 4.095 4.340 0.001 0.000 0.211 79 L C 2.368 179.150 176.870 -0.147 0.000 1.071 79 L CA 2.042 56.814 54.840 -0.113 0.000 0.749 79 L CB -1.699 40.310 42.059 -0.084 0.000 0.890 79 L HN 0.481 nan 8.230 nan 0.000 0.431 80 Y N 0.873 121.022 120.300 -0.252 0.000 2.348 80 Y HA -0.181 4.370 4.550 0.001 0.000 0.285 80 Y C 2.026 177.711 175.900 -0.358 0.000 1.173 80 Y CA 1.084 59.035 58.100 -0.249 0.000 1.263 80 Y CB -1.069 37.296 38.460 -0.158 0.000 0.974 80 Y HN 0.255 nan 8.280 nan 0.000 0.547 81 G N 0.075 108.475 108.800 -0.667 0.000 2.464 81 G HA2 -0.219 3.741 3.960 0.001 0.000 0.214 81 G HA3 -0.219 3.741 3.960 0.001 0.000 0.214 81 G C 1.466 175.980 174.900 -0.644 0.000 1.218 81 G CA 1.047 45.520 45.100 -1.044 0.000 0.794 81 G HN 0.370 nan 8.290 nan 0.000 0.542 82 L N 0.789 121.682 121.223 -0.550 0.000 2.263 82 L HA -0.048 4.293 4.340 0.001 0.000 0.216 82 L C 2.622 179.445 176.870 -0.079 0.000 1.111 82 L CA 0.965 55.680 54.840 -0.208 0.000 0.773 82 L CB -0.517 41.469 42.059 -0.122 0.000 0.906 82 L HN 0.259 nan 8.230 nan 0.000 0.439 83 I N -1.894 118.631 120.570 -0.075 0.000 2.235 83 I HA -0.232 3.939 4.170 0.001 0.000 0.241 83 I C 2.666 178.828 176.117 0.075 0.000 1.085 83 I CA 0.925 62.259 61.300 0.058 0.000 1.378 83 I CB -0.642 37.432 38.000 0.123 0.000 1.076 83 I HN 0.333 nan 8.210 nan 0.000 0.415 84 H N 1.992 120.955 119.070 -0.178 0.000 2.390 84 H HA -0.209 4.348 4.556 0.001 0.000 0.298 84 H C 2.046 177.313 175.328 -0.103 0.000 1.106 84 H CA 1.966 57.892 56.048 -0.203 0.000 1.297 84 H CB 0.196 29.570 29.762 -0.647 0.000 1.375 84 H HN 0.354 nan 8.280 nan 0.000 0.509 85 A N 1.384 124.201 122.820 -0.005 0.000 1.835 85 A HA -0.176 4.144 4.320 0.001 0.000 0.215 85 A C 2.667 180.242 177.584 -0.016 0.000 1.199 85 A CA 1.615 53.651 52.037 0.000 0.000 0.615 85 A CB -0.831 18.209 19.000 0.067 0.000 0.838 85 A HN 0.463 nan 8.150 nan 0.000 0.444 86 R N -2.049 118.476 120.500 0.042 0.000 2.113 86 R HA -0.241 4.100 4.340 0.001 0.000 0.244 86 R C 2.064 178.384 176.300 0.033 0.000 1.142 86 R CA 2.219 58.364 56.100 0.075 0.000 0.953 86 R CB -0.606 29.781 30.300 0.144 0.000 0.860 86 R HN 0.634 nan 8.270 nan 0.000 0.438 87 Y N 1.823 122.051 120.300 -0.120 0.000 2.036 87 Y HA -0.281 4.270 4.550 0.001 0.000 0.273 87 Y C 2.114 177.823 175.900 -0.317 0.000 1.135 87 Y CA 2.206 60.115 58.100 -0.318 0.000 1.106 87 Y CB -0.675 37.623 38.460 -0.271 0.000 0.976 87 Y HN 0.220 nan 8.280 nan 0.000 0.483 88 I N -1.301 119.030 120.570 -0.398 0.000 2.462 88 I HA -0.326 3.845 4.170 0.001 0.000 0.259 88 I C 1.846 177.860 176.117 -0.172 0.000 1.156 88 I CA 1.643 62.680 61.300 -0.439 0.000 1.417 88 I CB -0.779 36.811 38.000 -0.683 0.000 1.088 88 I HN 0.318 nan 8.210 nan 0.000 0.442 89 L N 1.340 122.488 121.223 -0.125 0.000 2.023 89 L HA -0.035 4.305 4.340 0.001 0.000 0.205 89 L C 1.617 178.399 176.870 -0.147 0.000 1.073 89 L CA 1.151 55.979 54.840 -0.020 0.000 0.745 89 L CB -1.243 40.808 42.059 -0.012 0.000 0.900 89 L HN 0.475 nan 8.230 nan 0.000 0.435 90 T N -2.012 112.366 114.554 -0.294 0.000 2.828 90 T HA -0.238 4.113 4.350 0.001 0.000 0.282 90 T C 0.825 175.357 174.700 -0.281 0.000 1.031 90 T CA 0.605 62.499 62.100 -0.342 0.000 1.136 90 T CB -0.007 68.490 68.868 -0.619 0.000 1.057 90 T HN 0.225 nan 8.240 nan 0.000 0.499 91 N N 1.159 119.749 118.700 -0.182 0.000 2.247 91 N HA -0.188 4.553 4.740 0.001 0.000 0.189 91 N C 2.060 177.490 175.510 -0.133 0.000 1.009 91 N CA 1.131 54.103 53.050 -0.130 0.000 0.872 91 N CB -0.038 38.392 38.487 -0.094 0.000 0.980 91 N HN 0.527 nan 8.380 nan 0.000 0.436 92 R N -0.285 120.091 120.500 -0.206 0.000 2.087 92 R HA 0.088 4.429 4.340 0.001 0.000 0.216 92 R C 2.099 178.224 176.300 -0.291 0.000 1.114 92 R CA 1.118 57.109 56.100 -0.182 0.000 1.002 92 R CB -0.951 29.276 30.300 -0.122 0.000 0.903 92 R HN 0.275 nan 8.270 nan 0.000 0.445 93 G N 1.880 110.262 108.800 -0.696 0.000 2.517 93 G HA2 -0.246 3.714 3.960 0.001 0.000 0.222 93 G HA3 -0.246 3.714 3.960 0.001 0.000 0.222 93 G C 1.626 176.328 174.900 -0.330 0.000 1.109 93 G CA 0.850 45.366 45.100 -0.973 0.000 0.746 93 G HN 0.302 nan 8.290 nan 0.000 0.576 94 I N 1.075 121.519 120.570 -0.210 0.000 2.142 94 I HA -0.196 3.975 4.170 0.001 0.000 0.240 94 I C 3.305 179.375 176.117 -0.080 0.000 1.078 94 I CA 1.018 62.287 61.300 -0.051 0.000 1.343 94 I CB -0.357 37.623 38.000 -0.032 0.000 1.046 94 I HN 0.273 nan 8.210 nan 0.000 0.405 95 A N 0.126 122.883 122.820 -0.106 0.000 1.986 95 A HA -0.278 4.043 4.320 0.001 0.000 0.220 95 A C 2.220 179.792 177.584 -0.021 0.000 1.171 95 A CA 1.693 53.667 52.037 -0.105 0.000 0.640 95 A CB -0.577 18.382 19.000 -0.069 0.000 0.811 95 A HN 0.522 nan 8.150 nan 0.000 0.451 96 Q N -1.514 118.303 119.800 0.029 0.000 2.020 96 Q HA -0.133 4.207 4.340 0.001 0.000 0.198 96 Q C 2.238 178.334 176.000 0.159 0.000 0.974 96 Q CA 1.357 57.223 55.803 0.106 0.000 0.829 96 Q CB -0.306 28.538 28.738 0.176 0.000 0.894 96 Q HN 0.557 nan 8.270 nan 0.000 0.433 97 M N 0.753 120.465 119.600 0.187 0.000 2.082 97 M HA -0.200 4.281 4.480 0.001 0.000 0.258 97 M C 2.328 178.866 176.300 0.397 0.000 1.071 97 M CA 1.413 56.931 55.300 0.363 0.000 1.103 97 M CB -1.291 31.496 32.600 0.311 0.000 1.307 97 M HN 0.252 nan 8.290 nan 0.000 0.409 98 L N -0.044 121.284 121.223 0.175 0.000 2.263 98 L HA -0.239 4.102 4.340 0.001 0.000 0.216 98 L C 2.290 179.252 176.870 0.153 0.000 1.111 98 L CA 1.361 56.239 54.840 0.063 0.000 0.773 98 L CB -0.234 41.648 42.059 -0.295 0.000 0.906 98 L HN 0.275 nan 8.230 nan 0.000 0.439 99 E N 0.351 120.625 120.200 0.123 0.000 2.072 99 E HA -0.222 4.128 4.350 0.001 0.000 0.191 99 E C 2.005 178.668 176.600 0.105 0.000 0.985 99 E CA 1.455 57.916 56.400 0.102 0.000 0.801 99 E CB 0.051 29.797 29.700 0.077 0.000 0.750 99 E HN 0.431 nan 8.360 nan 0.000 0.452 100 K N -0.928 119.524 120.400 0.088 0.000 2.365 100 K HA -0.126 4.195 4.320 0.001 0.000 0.199 100 K C 1.919 178.418 176.600 -0.168 0.000 1.045 100 K CA 0.963 57.158 56.287 -0.153 0.000 0.962 100 K CB -0.169 32.067 32.500 -0.439 0.000 0.759 100 K HN 0.228 nan 8.250 nan 0.000 0.469 101 Y N 2.188 122.558 120.300 0.116 0.000 2.243 101 Y HA -0.096 4.455 4.550 0.001 0.000 0.293 101 Y C 1.820 177.773 175.900 0.089 0.000 1.124 101 Y CA 1.220 59.475 58.100 0.258 0.000 1.159 101 Y CB -0.121 38.566 38.460 0.378 0.000 1.008 101 Y HN -0.023 nan 8.280 nan 0.000 0.527 102 Q N 0.307 120.342 119.800 0.392 0.000 2.443 102 Q HA -0.206 4.134 4.340 0.001 0.000 0.213 102 Q C 0.840 176.863 176.000 0.040 0.000 0.982 102 Q CA 1.551 57.490 55.803 0.227 0.000 0.894 102 Q CB -0.174 28.698 28.738 0.224 0.000 0.947 102 Q HN 0.764 nan 8.270 nan 0.000 0.480 103 Q N -1.829 117.962 119.800 -0.016 0.000 2.089 103 Q HA 0.253 4.594 4.340 0.001 0.000 0.248 103 Q C 0.326 176.254 176.000 -0.119 0.000 0.828 103 Q CA 0.052 55.830 55.803 -0.041 0.000 1.102 103 Q CB 0.450 29.179 28.738 -0.016 0.000 1.221 103 Q HN 0.147 nan 8.270 nan 0.000 0.455 104 G N 2.119 110.775 108.800 -0.240 0.000 2.447 104 G HA2 -0.271 3.690 3.960 0.001 0.000 0.293 104 G HA3 -0.271 3.690 3.960 0.001 0.000 0.293 104 G C 0.191 174.946 174.900 -0.241 0.000 0.894 104 G CA 0.842 45.735 45.100 -0.345 0.000 1.066 104 G HN 0.535 nan 8.290 nan 0.000 0.503 105 D N -0.637 119.548 120.400 -0.359 0.000 2.384 105 D HA -0.073 4.568 4.640 0.001 0.000 0.222 105 D C 1.727 178.001 176.300 -0.044 0.000 0.976 105 D CA 0.788 54.646 54.000 -0.236 0.000 0.915 105 D CB -0.079 40.526 40.800 -0.325 0.000 0.896 105 D HN 0.568 nan 8.370 nan 0.000 0.523 106 F N 0.543 120.593 119.950 0.167 0.000 2.387 106 F HA 0.282 4.809 4.527 0.001 0.000 0.294 106 F C 1.815 177.710 175.800 0.158 0.000 1.093 106 F CA 0.466 58.550 58.000 0.140 0.000 1.420 106 F CB -0.180 38.699 39.000 -0.202 0.000 1.086 106 F HN -0.039 nan 8.300 nan 0.000 0.531 107 G N -1.010 107.881 108.800 0.152 0.000 2.440 107 G HA2 -0.015 3.946 3.960 0.001 0.000 0.684 107 G HA3 -0.015 3.946 3.960 0.001 0.000 0.684 107 G C -1.484 173.350 174.900 -0.111 0.000 1.309 107 G CA -1.320 43.851 45.100 0.119 0.000 0.931 107 G HN -0.032 nan 8.290 nan 0.000 0.612 108 Y N -1.184 119.110 120.300 -0.009 0.000 2.654 108 Y HA 0.688 5.239 4.550 0.001 0.000 0.327 108 Y C 1.258 177.078 175.900 -0.134 0.000 1.122 108 Y CA -0.874 57.188 58.100 -0.064 0.000 1.227 108 Y CB 1.032 39.448 38.460 -0.073 0.000 1.370 108 Y HN 0.826 nan 8.280 nan 0.000 0.528 109 C N 3.537 122.831 119.300 -0.010 0.000 2.576 109 C HA 0.223 4.684 4.460 0.001 0.000 0.401 109 C C -1.124 173.693 174.990 -0.289 0.000 1.314 109 C CA -1.505 57.353 59.018 -0.267 0.000 1.855 109 C CB -0.194 27.416 27.740 -0.217 0.000 2.537 109 C HN 0.643 nan 8.230 nan 0.000 0.578 110 P HA -0.075 nan 4.420 nan 0.000 0.215 110 P C 0.358 177.547 177.300 -0.185 0.000 1.157 110 P CA 0.909 63.844 63.100 -0.276 0.000 0.863 110 P CB -0.054 31.487 31.700 -0.265 0.000 0.787 111 R N -0.251 120.119 120.500 -0.216 0.000 2.678 111 R HA -0.033 4.308 4.340 0.001 0.000 0.264 111 R C 1.053 177.341 176.300 -0.020 0.000 0.995 111 R CA 0.041 56.118 56.100 -0.038 0.000 1.098 111 R CB 0.259 30.580 30.300 0.035 0.000 0.949 111 R HN -0.024 nan 8.270 nan 0.000 0.422 112 V N 3.007 122.950 119.914 0.048 0.000 2.951 112 V HA -0.138 3.983 4.120 0.001 0.000 0.255 112 V C 0.998 177.029 176.094 -0.106 0.000 1.088 112 V CA 1.248 63.535 62.300 -0.021 0.000 1.109 112 V CB -0.438 31.382 31.823 -0.006 0.000 0.724 112 V HN 0.713 nan 8.190 nan 0.000 0.471 113 Y N -1.640 118.666 120.300 0.010 0.000 2.490 113 Y HA 0.077 4.628 4.550 0.001 0.000 0.281 113 Y C 2.198 178.105 175.900 0.011 0.000 1.174 113 Y CA 0.229 58.344 58.100 0.024 0.000 1.295 113 Y CB -0.332 38.159 38.460 0.051 0.000 1.062 113 Y HN 0.212 nan 8.280 nan 0.000 0.522 114 C N -0.285 119.057 119.300 0.069 0.000 2.673 114 C HA 0.043 4.504 4.460 0.001 0.000 0.264 114 C C 0.619 175.613 174.990 0.007 0.000 1.304 114 C CA 0.182 59.222 59.018 0.037 0.000 1.727 114 C CB -1.099 26.642 27.740 0.001 0.000 1.932 114 C HN 0.543 nan 8.230 nan 0.000 0.563 115 E N 1.472 121.651 120.200 -0.035 0.000 2.291 115 E HA -0.186 4.165 4.350 0.001 0.000 0.181 115 E C -0.377 176.208 176.600 -0.025 0.000 1.480 115 E CA 0.148 56.515 56.400 -0.055 0.000 0.674 115 E CB -1.621 28.052 29.700 -0.045 0.000 1.108 115 E HN 0.652 nan 8.360 nan 0.000 0.357 116 N N 0.227 118.906 118.700 -0.034 0.000 2.705 116 N HA -0.221 4.520 4.740 0.001 0.000 0.255 116 N C -0.160 175.480 175.510 0.216 0.000 1.008 116 N CA 1.568 54.623 53.050 0.008 0.000 0.742 116 N CB -0.429 37.958 38.487 -0.168 0.000 0.906 116 N HN 0.611 nan 8.380 nan 0.000 0.541 117 Q N 1.476 121.355 119.800 0.132 0.000 2.295 117 Q HA 0.300 4.641 4.340 0.001 0.000 0.259 117 Q C -2.367 173.656 176.000 0.038 0.000 0.976 117 Q CA -1.385 54.475 55.803 0.096 0.000 0.923 117 Q CB 0.940 29.705 28.738 0.044 0.000 1.185 117 Q HN 0.185 nan 8.270 nan 0.000 0.410 118 P HA -0.005 nan 4.420 nan 0.000 0.271 118 P C -0.878 176.311 177.300 -0.186 0.000 1.220 118 P CA 0.400 63.215 63.100 -0.475 0.000 0.768 118 P CB 0.747 31.977 31.700 -0.785 0.000 0.848 119 M N 2.545 122.084 119.600 -0.102 0.000 2.753 119 M HA 0.494 4.974 4.480 0.001 0.000 0.299 119 M C -0.261 176.056 176.300 0.028 0.000 1.219 119 M CA -1.160 54.163 55.300 0.039 0.000 0.900 119 M CB 1.149 33.748 32.600 -0.002 0.000 1.628 119 M HN 0.098 nan 8.290 nan 0.000 0.502 120 L N 1.696 122.881 121.223 -0.064 0.000 2.381 120 L HA 0.608 4.949 4.340 0.001 0.000 0.268 120 L C -2.188 174.428 176.870 -0.422 0.000 0.997 120 L CA -1.892 52.684 54.840 -0.439 0.000 0.818 120 L CB 1.026 43.007 42.059 -0.130 0.000 1.310 120 L HN 0.379 nan 8.230 nan 0.000 0.416 121 P HA 0.288 nan 4.420 nan 0.000 0.278 121 P C -0.388 176.772 177.300 -0.234 0.000 1.270 121 P CA -0.075 62.624 63.100 -0.669 0.000 0.800 121 P CB 1.872 32.928 31.700 -1.074 0.000 1.142 122 I N -3.908 116.528 120.570 -0.223 0.000 2.592 122 I HA 0.513 4.684 4.170 0.001 0.000 0.311 122 I C -1.745 174.374 176.117 0.004 0.000 2.025 122 I CA -0.751 60.555 61.300 0.011 0.000 0.928 122 I CB 1.387 39.392 38.000 0.008 0.000 1.500 122 I HN 0.537 nan 8.210 nan 0.000 0.662 123 G N 3.016 111.872 108.800 0.093 0.000 2.566 123 G HA2 0.530 4.490 3.960 0.001 0.000 0.311 123 G HA3 0.530 4.490 3.960 0.001 0.000 0.311 123 G C -0.023 174.922 174.900 0.074 0.000 1.322 123 G CA -0.523 44.630 45.100 0.088 0.000 0.969 123 G HN 0.608 nan 8.290 nan 0.000 0.490 124 L N 0.604 121.855 121.223 0.047 0.000 2.313 124 L HA 0.161 4.501 4.340 0.001 0.000 0.214 124 L C 1.329 178.232 176.870 0.055 0.000 1.119 124 L CA 0.810 55.677 54.840 0.046 0.000 0.809 124 L CB 0.277 42.349 42.059 0.021 0.000 0.933 124 L HN 0.487 nan 8.230 nan 0.000 0.449 125 S N -1.305 114.433 115.700 0.063 0.000 2.546 125 S HA 0.250 4.720 4.470 0.001 0.000 0.274 125 S C -0.284 174.372 174.600 0.094 0.000 1.121 125 S CA -0.740 57.500 58.200 0.068 0.000 0.887 125 S CB 1.597 64.828 63.200 0.052 0.000 1.094 125 S HN 0.054 nan 8.310 nan 0.000 0.474 126 D N 2.297 122.755 120.400 0.098 0.000 2.319 126 D HA 0.200 4.840 4.640 0.001 0.000 0.230 126 D C 0.001 176.377 176.300 0.125 0.000 1.094 126 D CA 0.366 54.440 54.000 0.123 0.000 0.856 126 D CB 0.039 40.903 40.800 0.106 0.000 0.915 126 D HN 0.382 nan 8.370 nan 0.000 0.517 127 I N 1.293 121.926 120.570 0.104 0.000 2.378 127 I HA 0.278 4.448 4.170 0.001 0.000 0.291 127 I C -2.401 173.778 176.117 0.103 0.000 0.992 127 I CA -3.189 58.171 61.300 0.100 0.000 1.154 127 I CB 1.101 39.144 38.000 0.070 0.000 1.315 127 I HN -0.441 nan 8.210 nan 0.000 0.448 128 P HA 0.156 nan 4.420 nan 0.000 0.263 128 P C 0.987 178.329 177.300 0.071 0.000 1.195 128 P CA 0.956 64.130 63.100 0.123 0.000 0.762 128 P CB 0.601 32.410 31.700 0.182 0.000 0.799 129 G N 3.236 112.058 108.800 0.037 0.000 2.304 129 G HA2 -0.325 3.636 3.960 0.001 0.000 0.252 129 G HA3 -0.325 3.636 3.960 0.001 0.000 0.252 129 G C 1.017 175.930 174.900 0.022 0.000 1.014 129 G CA 0.006 45.123 45.100 0.029 0.000 0.619 129 G HN 0.560 nan 8.290 nan 0.000 0.525 130 E N 0.772 120.989 120.200 0.029 0.000 2.478 130 E HA 0.413 4.763 4.350 0.001 0.000 0.198 130 E C 1.037 177.646 176.600 0.015 0.000 1.046 130 E CA 0.811 57.226 56.400 0.025 0.000 0.870 130 E CB 0.084 29.804 29.700 0.033 0.000 0.818 130 E HN 1.289 nan 8.360 nan 0.000 0.527 131 A N -0.131 122.692 122.820 0.006 0.000 2.452 131 A HA 0.491 4.811 4.320 0.001 0.000 0.294 131 A C -1.249 176.318 177.584 -0.028 0.000 1.010 131 A CA -0.834 51.199 52.037 -0.008 0.000 0.613 131 A CB 0.803 19.805 19.000 0.003 0.000 1.363 131 A HN -0.053 nan 8.150 nan 0.000 0.463 132 M N 0.038 119.610 119.600 -0.047 0.000 2.861 132 M HA 0.573 5.054 4.480 0.001 0.000 0.294 132 M C 0.462 176.712 176.300 -0.084 0.000 1.185 132 M CA -0.832 54.420 55.300 -0.078 0.000 0.809 132 M CB 1.024 33.560 32.600 -0.107 0.000 1.722 132 M HN 0.975 nan 8.290 nan 0.000 0.496 133 V N 1.999 121.834 119.914 -0.132 0.000 3.096 133 V HA 0.199 4.319 4.120 0.001 0.000 0.306 133 V C 0.189 176.184 176.094 -0.165 0.000 1.088 133 V CA 0.433 62.609 62.300 -0.205 0.000 1.129 133 V CB 0.575 32.161 31.823 -0.395 0.000 1.014 133 V HN 0.739 nan 8.190 nan 0.000 0.486 134 K N 3.888 124.185 120.400 -0.170 0.000 1.728 134 K HA 0.670 4.991 4.320 0.001 0.000 0.279 134 K C -1.370 175.152 176.600 -0.131 0.000 0.920 134 K CA -0.538 55.687 56.287 -0.104 0.000 0.809 134 K CB 0.720 33.190 32.500 -0.051 0.000 2.860 134 K HN 0.596 nan 8.250 nan 0.000 1.027 135 L N 1.651 122.849 121.223 -0.041 0.000 2.673 135 L HA 0.233 4.573 4.340 0.001 0.000 0.255 135 L C -1.385 175.548 176.870 0.106 0.000 1.015 135 L CA -0.613 54.210 54.840 -0.028 0.000 0.930 135 L CB 1.180 43.234 42.059 -0.009 0.000 1.185 135 L HN 0.459 nan 8.230 nan 0.000 0.457 136 Y N 2.548 122.817 120.300 -0.052 0.000 2.511 136 Y HA 0.237 4.788 4.550 0.001 0.000 0.332 136 Y C 0.129 176.048 175.900 0.031 0.000 1.177 136 Y CA 0.142 58.229 58.100 -0.021 0.000 1.422 136 Y CB 1.044 39.438 38.460 -0.111 0.000 1.271 136 Y HN 0.593 nan 8.280 nan 0.000 0.550 137 C N 10.386 129.538 119.300 -0.246 0.000 2.301 137 C HA 0.439 4.900 4.460 0.001 0.000 0.323 137 C C -1.214 173.608 174.990 -0.280 0.000 1.265 137 C CA -2.373 56.589 59.018 -0.094 0.000 1.503 137 C CB 0.507 28.264 27.740 0.028 0.000 2.195 137 C HN 0.846 nan 8.230 nan 0.000 0.477 138 P HA -0.161 nan 4.420 nan 0.000 0.223 138 P C 0.957 178.222 177.300 -0.059 0.000 1.144 138 P CA 1.410 64.509 63.100 -0.000 0.000 0.783 138 P CB 0.301 32.106 31.700 0.175 0.000 0.771 139 K N 0.310 120.691 120.400 -0.031 0.000 2.118 139 K HA -0.046 4.275 4.320 0.001 0.000 0.214 139 K C 2.397 178.970 176.600 -0.046 0.000 1.023 139 K CA 1.239 57.520 56.287 -0.011 0.000 0.948 139 K CB -0.793 31.724 32.500 0.027 0.000 0.851 139 K HN 0.159 nan 8.250 nan 0.000 0.455 140 C N 1.332 120.613 119.300 -0.031 0.000 2.410 140 C HA 0.120 4.581 4.460 0.001 0.000 0.281 140 C C 1.495 176.410 174.990 -0.125 0.000 1.318 140 C CA 0.533 59.538 59.018 -0.021 0.000 1.776 140 C CB -1.010 26.789 27.740 0.099 0.000 1.942 140 C HN 0.771 nan 8.230 nan 0.000 0.508 141 M N 0.869 120.299 119.600 -0.284 0.000 2.818 141 M HA -0.174 4.306 4.480 0.001 0.000 0.204 141 M C -0.465 175.561 176.300 -0.458 0.000 0.552 141 M CA 1.323 56.337 55.300 -0.476 0.000 0.687 141 M CB -1.962 30.528 32.600 -0.184 0.000 2.512 141 M HN 0.829 nan 8.290 nan 0.000 0.563 142 D N -0.961 119.183 120.400 -0.427 0.000 2.566 142 D HA 0.737 5.378 4.640 0.001 0.000 0.254 142 D C -1.127 174.906 176.300 -0.446 0.000 1.090 142 D CA -0.506 53.272 54.000 -0.371 0.000 1.034 142 D CB 2.267 42.853 40.800 -0.356 0.000 1.434 142 D HN -0.050 nan 8.370 nan 0.000 0.509 143 V N 1.136 120.793 119.914 -0.430 0.000 2.850 143 V HA 0.665 4.786 4.120 0.001 0.000 0.315 143 V C -1.337 174.392 176.094 -0.609 0.000 1.064 143 V CA -0.163 61.948 62.300 -0.315 0.000 0.979 143 V CB 1.113 32.875 31.823 -0.101 0.000 1.039 143 V HN 0.560 nan 8.190 nan 0.000 0.452 144 Y N 1.171 121.438 120.300 -0.055 0.000 2.534 144 Y HA 0.454 5.005 4.550 0.001 0.000 0.345 144 Y C 0.381 176.255 175.900 -0.043 0.000 1.031 144 Y CA -0.804 57.270 58.100 -0.044 0.000 1.022 144 Y CB 1.968 40.405 38.460 -0.039 0.000 1.292 144 Y HN 0.491 nan 8.280 nan 0.000 0.459 145 T N 4.782 119.400 114.554 0.107 0.000 2.901 145 T HA 0.205 4.556 4.350 0.001 0.000 0.301 145 T C -2.379 172.344 174.700 0.039 0.000 1.012 145 T CA -0.915 61.209 62.100 0.040 0.000 1.135 145 T CB 0.276 69.173 68.868 0.048 0.000 0.936 145 T HN 0.246 nan 8.240 nan 0.000 0.539 146 P HA -0.001 nan 4.420 nan 0.000 0.264 146 P C 0.846 178.162 177.300 0.027 0.000 1.179 146 P CA -0.062 63.018 63.100 -0.033 0.000 0.763 146 P CB 0.620 32.225 31.700 -0.158 0.000 0.806 147 K N 2.177 122.607 120.400 0.050 0.000 1.993 147 K HA -0.072 4.248 4.320 0.001 0.000 0.222 147 K C 0.883 177.540 176.600 0.095 0.000 1.021 147 K CA 0.903 57.222 56.287 0.053 0.000 1.023 147 K CB -0.686 31.822 32.500 0.013 0.000 0.799 147 K HN 0.444 nan 8.250 nan 0.000 0.444 148 S N 0.132 115.821 115.700 -0.019 0.000 2.566 148 S HA -0.033 4.438 4.470 0.001 0.000 0.280 148 S C 0.960 175.644 174.600 0.141 0.000 1.343 148 S CA 0.216 58.402 58.200 -0.023 0.000 1.036 148 S CB 0.675 63.785 63.200 -0.149 0.000 0.866 148 S HN 0.482 nan 8.310 nan 0.000 0.526 149 S N 4.425 120.149 115.700 0.040 0.000 2.500 149 S HA -0.146 4.325 4.470 0.001 0.000 0.239 149 S C 1.703 176.432 174.600 0.214 0.000 0.989 149 S CA 0.978 59.161 58.200 -0.027 0.000 0.951 149 S CB -0.426 62.680 63.200 -0.156 0.000 0.759 149 S HN 0.847 nan 8.310 nan 0.000 0.523 150 R N 2.195 122.771 120.500 0.128 0.000 2.064 150 R HA -0.026 4.315 4.340 0.001 0.000 0.228 150 R C 1.106 177.538 176.300 0.220 0.000 1.144 150 R CA 1.510 57.687 56.100 0.129 0.000 0.932 150 R CB -1.156 29.182 30.300 0.064 0.000 0.833 150 R HN 0.515 nan 8.270 nan 0.000 0.429 151 H N 0.317 119.347 119.070 -0.067 0.000 3.269 151 H HA -0.003 4.553 4.556 0.001 0.000 0.285 151 H C 0.205 175.420 175.328 -0.188 0.000 1.108 151 H CA -0.159 55.750 56.048 -0.231 0.000 1.219 151 H CB -0.298 29.201 29.762 -0.438 0.000 1.295 151 H HN 0.452 nan 8.280 nan 0.000 0.673 152 H N -1.118 118.003 119.070 0.086 0.000 2.586 152 H HA 0.072 4.629 4.556 0.001 0.000 0.273 152 H C 0.415 175.606 175.328 -0.228 0.000 0.997 152 H CA 0.334 56.363 56.048 -0.031 0.000 1.177 152 H CB 0.480 30.215 29.762 -0.045 0.000 1.471 152 H HN 0.436 nan 8.280 nan 0.000 0.538 153 H N -1.609 117.485 119.070 0.040 0.000 2.649 153 H HA 0.270 4.827 4.556 0.001 0.000 0.258 153 H C -0.233 175.086 175.328 -0.015 0.000 1.165 153 H CA -0.148 55.914 56.048 0.023 0.000 1.006 153 H CB 0.743 30.530 29.762 0.042 0.000 1.743 153 H HN -0.002 nan 8.280 nan 0.000 0.609 154 T N 1.099 115.651 114.554 -0.004 0.000 2.749 154 T HA 0.053 4.403 4.350 0.001 0.000 0.287 154 T C -0.145 174.487 174.700 -0.113 0.000 0.970 154 T CA -0.672 61.399 62.100 -0.048 0.000 0.980 154 T CB 1.233 70.028 68.868 -0.121 0.000 0.924 154 T HN 0.244 nan 8.240 nan 0.000 0.456 155 D N 2.284 122.532 120.400 -0.253 0.000 2.390 155 D HA 0.137 4.777 4.640 0.001 0.000 0.249 155 D C 1.447 177.686 176.300 -0.102 0.000 1.144 155 D CA 0.076 53.895 54.000 -0.303 0.000 0.880 155 D CB 1.399 41.808 40.800 -0.652 0.000 1.182 155 D HN 0.656 nan 8.370 nan 0.000 0.451 156 G N 3.229 112.023 108.800 -0.009 0.000 2.442 156 G HA2 -0.263 3.698 3.960 0.001 0.000 0.219 156 G HA3 -0.263 3.698 3.960 0.001 0.000 0.219 156 G C 1.458 176.504 174.900 0.244 0.000 1.141 156 G CA 1.028 46.190 45.100 0.102 0.000 0.763 156 G HN 0.631 nan 8.290 nan 0.000 0.554 157 A N 0.299 123.234 122.820 0.193 0.000 1.997 157 A HA -0.107 4.214 4.320 0.001 0.000 0.221 157 A C 2.004 179.875 177.584 0.479 0.000 1.172 157 A CA 1.471 53.687 52.037 0.298 0.000 0.645 157 A CB -0.606 18.574 19.000 0.299 0.000 0.813 157 A HN 0.427 nan 8.150 nan 0.000 0.454 158 Y N -2.112 118.332 120.300 0.239 0.000 2.553 158 Y HA 0.168 4.718 4.550 0.001 0.000 0.303 158 Y C 0.843 176.694 175.900 -0.082 0.000 1.194 158 Y CA -0.445 57.728 58.100 0.123 0.000 1.305 158 Y CB -0.829 37.742 38.460 0.184 0.000 1.045 158 Y HN 0.396 nan 8.280 nan 0.000 0.514 159 F N -1.089 119.026 119.950 0.276 0.000 2.831 159 F HA 0.483 5.011 4.527 0.001 0.000 0.334 159 F C 1.263 177.127 175.800 0.107 0.000 1.071 159 F CA -0.035 58.052 58.000 0.145 0.000 1.172 159 F CB 0.473 39.495 39.000 0.037 0.000 1.054 159 F HN -0.093 nan 8.300 nan 0.000 0.572 160 G N 1.454 110.420 108.800 0.278 0.000 3.396 160 G HA2 -0.231 3.730 3.960 0.001 0.000 0.682 160 G HA3 -0.231 3.730 3.960 0.001 0.000 0.682 160 G C 0.827 175.848 174.900 0.202 0.000 0.924 160 G CA 0.145 45.374 45.100 0.215 0.000 0.770 160 G HN 0.435 nan 8.290 nan 0.000 0.484 161 T N -0.190 114.459 114.554 0.158 0.000 2.721 161 T HA -0.067 4.284 4.350 0.001 0.000 0.268 161 T C 2.339 177.126 174.700 0.145 0.000 1.038 161 T CA 2.159 64.342 62.100 0.138 0.000 1.145 161 T CB -0.108 68.836 68.868 0.126 0.000 0.858 161 T HN 1.875 nan 8.240 nan 0.000 0.459 162 G N -0.674 108.220 108.800 0.156 0.000 3.126 162 G HA2 0.272 4.233 3.960 0.001 0.000 0.224 162 G HA3 0.272 4.233 3.960 0.001 0.000 0.224 162 G C 0.848 175.767 174.900 0.032 0.000 1.142 162 G CA 0.109 45.313 45.100 0.174 0.000 0.759 162 G HN 0.448 nan 8.290 nan 0.000 0.550 163 F N 3.510 123.426 119.950 -0.057 0.000 2.032 163 F HA -0.164 4.364 4.527 0.001 0.000 0.297 163 F C 0.334 176.043 175.800 -0.153 0.000 1.125 163 F CA 2.103 60.053 58.000 -0.084 0.000 1.202 163 F CB -1.070 37.904 39.000 -0.043 0.000 0.958 163 F HN 0.132 nan 8.300 nan 0.000 0.491 164 P HA -0.246 nan 4.420 nan 0.000 0.214 164 P C 1.394 178.333 177.300 -0.602 0.000 1.163 164 P CA 2.563 65.102 63.100 -0.935 0.000 0.889 164 P CB -0.606 30.548 31.700 -0.910 0.000 0.790 165 H N -0.472 118.340 119.070 -0.431 0.000 2.319 165 H HA -0.137 4.420 4.556 0.001 0.000 0.297 165 H C 2.213 177.461 175.328 -0.133 0.000 1.097 165 H CA 1.953 57.840 56.048 -0.268 0.000 1.285 165 H CB -1.191 28.443 29.762 -0.213 0.000 1.368 165 H HN 0.133 nan 8.280 nan 0.000 0.495 166 M N 1.274 120.833 119.600 -0.068 0.000 2.065 166 M HA -0.127 4.354 4.480 0.001 0.000 0.259 166 M C 2.430 178.636 176.300 -0.156 0.000 1.069 166 M CA 1.347 56.593 55.300 -0.089 0.000 1.110 166 M CB -1.085 31.465 32.600 -0.084 0.000 1.328 166 M HN 0.266 nan 8.290 nan 0.000 0.405 167 L N -0.701 120.325 121.223 -0.328 0.000 2.089 167 L HA -0.256 4.084 4.340 0.001 0.000 0.213 167 L C 1.680 178.329 176.870 -0.368 0.000 1.079 167 L CA 1.708 56.301 54.840 -0.412 0.000 0.758 167 L CB -0.386 41.220 42.059 -0.755 0.000 0.891 167 L HN 0.358 nan 8.230 nan 0.000 0.433 168 F N -1.625 118.217 119.950 -0.181 0.000 2.743 168 F HA -0.027 4.501 4.527 0.001 0.000 0.297 168 F C 2.170 177.925 175.800 -0.074 0.000 1.131 168 F CA 0.249 58.201 58.000 -0.080 0.000 1.426 168 F CB -0.224 38.747 39.000 -0.049 0.000 1.116 168 F HN 0.045 nan 8.300 nan 0.000 0.583 169 M N -0.631 118.987 119.600 0.031 0.000 2.200 169 M HA -0.092 4.389 4.480 0.001 0.000 0.265 169 M C 2.211 178.446 176.300 -0.107 0.000 1.066 169 M CA 1.166 56.456 55.300 -0.017 0.000 1.127 169 M CB -0.822 31.757 32.600 -0.034 0.000 1.379 169 M HN 0.014 nan 8.290 nan 0.000 0.420 170 V N -1.031 118.752 119.914 -0.219 0.000 2.488 170 V HA -0.150 3.970 4.120 0.001 0.000 0.246 170 V C 0.839 176.519 176.094 -0.689 0.000 1.046 170 V CA 1.133 63.159 62.300 -0.457 0.000 1.053 170 V CB -0.531 30.951 31.823 -0.569 0.000 0.679 170 V HN 0.392 nan 8.190 nan 0.000 0.458 171 H N -0.868 118.073 119.070 -0.215 0.000 2.336 171 H HA 0.270 4.827 4.556 0.001 0.000 0.230 171 H C -2.031 173.272 175.328 -0.042 0.000 1.426 171 H CA -1.681 54.246 56.048 -0.201 0.000 1.359 171 H CB 0.822 30.277 29.762 -0.512 0.000 1.555 171 H HN 0.297 nan 8.280 nan 0.000 0.512 172 P HA -0.172 nan 4.420 nan 0.000 0.222 172 P C 1.777 179.218 177.300 0.236 0.000 1.147 172 P CA 1.019 64.240 63.100 0.203 0.000 0.790 172 P CB 0.457 32.227 31.700 0.116 0.000 0.780 173 E N -0.849 119.486 120.200 0.225 0.000 2.085 173 E HA -0.223 4.128 4.350 0.001 0.000 0.194 173 E C 1.118 177.824 176.600 0.176 0.000 0.994 173 E CA 1.513 58.025 56.400 0.187 0.000 0.801 173 E CB -1.467 28.356 29.700 0.204 0.000 0.743 173 E HN 0.348 nan 8.360 nan 0.000 0.453 174 Y N 1.085 121.424 120.300 0.065 0.000 2.553 174 Y HA 0.075 4.626 4.550 0.001 0.000 0.303 174 Y C 1.042 177.138 175.900 0.327 0.000 1.194 174 Y CA 0.008 58.134 58.100 0.045 0.000 1.305 174 Y CB -0.158 38.147 38.460 -0.257 0.000 1.045 174 Y HN -0.114 nan 8.280 nan 0.000 0.514 175 R N 2.203 123.023 120.500 0.533 0.000 2.248 175 R HA 0.270 4.611 4.340 0.001 0.000 0.337 175 R C -2.644 173.792 176.300 0.227 0.000 1.106 175 R CA -2.490 53.896 56.100 0.477 0.000 0.959 175 R CB -0.365 30.122 30.300 0.311 0.000 1.075 175 R HN -0.028 nan 8.270 nan 0.000 0.480 176 P HA -0.104 nan 4.420 nan 0.000 0.272 176 P C -0.749 176.601 177.300 0.083 0.000 1.225 176 P CA 0.305 63.486 63.100 0.136 0.000 0.800 176 P CB 0.453 32.241 31.700 0.146 0.000 0.894 177 K N 1.279 121.718 120.400 0.066 0.000 2.087 177 K HA 0.332 4.653 4.320 0.001 0.000 0.255 177 K C 0.430 177.056 176.600 0.043 0.000 0.988 177 K CA -0.729 55.587 56.287 0.048 0.000 0.915 177 K CB 0.626 33.152 32.500 0.043 0.000 1.043 177 K HN 0.282 nan 8.250 nan 0.000 0.457 178 R N 1.384 121.905 120.500 0.035 0.000 2.784 178 R HA 0.101 4.442 4.340 0.001 0.000 0.266 178 R C -2.252 174.076 176.300 0.047 0.000 1.044 178 R CA -1.750 54.370 56.100 0.033 0.000 1.151 178 R CB -0.734 29.580 30.300 0.024 0.000 1.037 178 R HN 0.463 nan 8.270 nan 0.000 0.478 179 P HA -0.105 nan 4.420 nan 0.000 0.261 179 P C 0.141 177.494 177.300 0.090 0.000 1.165 179 P CA 0.552 63.706 63.100 0.091 0.000 0.759 179 P CB 0.419 32.193 31.700 0.123 0.000 0.772 180 A N 4.293 127.167 122.820 0.090 0.000 1.865 180 A HA -0.154 4.167 4.320 0.001 0.000 0.217 180 A C 0.978 178.623 177.584 0.102 0.000 1.191 180 A CA 1.534 53.617 52.037 0.078 0.000 0.623 180 A CB -0.399 18.637 19.000 0.061 0.000 0.826 180 A HN 0.606 nan 8.150 nan 0.000 0.444 181 N N -1.854 116.953 118.700 0.177 0.000 2.469 181 N HA 0.409 5.150 4.740 0.001 0.000 0.286 181 N C -0.867 174.798 175.510 0.259 0.000 1.275 181 N CA -0.444 52.732 53.050 0.209 0.000 0.790 181 N CB 1.486 40.127 38.487 0.257 0.000 1.446 181 N HN 0.506 nan 8.380 nan 0.000 0.501 182 Q N 0.107 119.895 119.800 -0.019 0.000 2.378 182 Q HA 0.373 4.714 4.340 0.001 0.000 0.276 182 Q C -1.209 174.227 176.000 -0.940 0.000 1.083 182 Q CA -0.712 54.830 55.803 -0.434 0.000 0.856 182 Q CB 1.732 30.346 28.738 -0.207 0.000 1.383 182 Q HN 0.503 nan 8.270 nan 0.000 0.458 183 F N 2.757 121.899 119.950 -1.346 0.000 2.506 183 F HA 0.287 4.815 4.527 0.001 0.000 0.371 183 F C -0.698 174.898 175.800 -0.340 0.000 1.078 183 F CA -0.398 57.084 58.000 -0.862 0.000 1.195 183 F CB 0.544 39.237 39.000 -0.511 0.000 1.099 183 F HN 0.199 nan 8.300 nan 0.000 0.548 184 V N 6.638 126.062 119.914 -0.817 0.000 2.294 184 V HA 0.413 4.534 4.120 0.001 0.000 0.272 184 V C -2.302 173.264 176.094 -0.881 0.000 1.027 184 V CA -2.066 59.837 62.300 -0.663 0.000 0.823 184 V CB 0.361 31.975 31.823 -0.349 0.000 1.030 184 V HN 0.689 nan 8.190 nan 0.000 0.457 185 P HA 0.306 nan 4.420 nan 0.000 0.267 185 P C -0.602 176.515 177.300 -0.305 0.000 1.209 185 P CA 0.102 62.913 63.100 -0.482 0.000 0.763 185 P CB 0.617 32.245 31.700 -0.120 0.000 0.816 186 R N 2.518 122.891 120.500 -0.212 0.000 2.574 186 R HA 0.582 4.922 4.340 0.001 0.000 0.288 186 R C -1.095 175.170 176.300 -0.057 0.000 1.004 186 R CA -1.111 54.911 56.100 -0.131 0.000 0.895 186 R CB 1.801 32.033 30.300 -0.114 0.000 1.191 186 R HN 0.317 nan 8.270 nan 0.000 0.444 187 L N 3.638 124.857 121.223 -0.006 0.000 2.372 187 L HA 0.320 4.661 4.340 0.001 0.000 0.274 187 L C -0.495 176.452 176.870 0.129 0.000 0.988 187 L CA -0.222 54.624 54.840 0.011 0.000 0.833 187 L CB 0.430 42.520 42.059 0.052 0.000 1.236 187 L HN 0.735 nan 8.230 nan 0.000 0.410 188 Y N 4.070 124.390 120.300 0.033 0.000 4.899 188 Y HA -0.228 4.322 4.550 0.001 0.000 0.241 188 Y C 1.460 177.391 175.900 0.051 0.000 0.976 188 Y CA 1.904 60.027 58.100 0.037 0.000 1.952 188 Y CB -1.495 36.986 38.460 0.035 0.000 1.496 188 Y HN 0.865 nan 8.280 nan 0.000 0.545 189 G N -2.977 105.942 108.800 0.198 0.000 3.468 189 G HA2 0.164 4.124 3.960 0.001 0.000 0.219 189 G HA3 0.164 4.124 3.960 0.001 0.000 0.219 189 G C -0.388 174.685 174.900 0.288 0.000 0.968 189 G CA -0.065 45.150 45.100 0.191 0.000 0.851 189 G HN 0.379 nan 8.290 nan 0.000 0.524 190 F N 1.266 121.240 119.950 0.039 0.000 2.741 190 F HA 0.612 5.140 4.527 0.001 0.000 0.311 190 F C -0.270 175.538 175.800 0.014 0.000 1.149 190 F CA -1.228 56.782 58.000 0.017 0.000 0.930 190 F CB 0.996 40.008 39.000 0.020 0.000 1.312 190 F HN 0.044 nan 8.300 nan 0.000 0.450 191 K N 1.937 121.700 120.400 -1.063 0.000 2.505 191 K HA 0.151 4.471 4.320 0.001 0.000 0.272 191 K C -1.046 175.398 176.600 -0.261 0.000 0.963 191 K CA 0.603 56.448 56.287 -0.736 0.000 0.932 191 K CB 0.068 31.930 32.500 -1.062 0.000 0.924 191 K HN 0.302 nan 8.250 nan 0.000 0.520 192 I N 1.894 122.374 120.570 -0.151 0.000 2.503 192 I HA 0.071 4.241 4.170 0.001 0.000 0.277 192 I C 0.126 176.264 176.117 0.036 0.000 1.078 192 I CA -0.345 60.948 61.300 -0.011 0.000 1.184 192 I CB 0.026 38.027 38.000 0.001 0.000 1.353 192 I HN 0.510 nan 8.210 nan 0.000 0.490 193 H N 6.926 126.002 119.070 0.009 0.000 3.077 193 H HA 0.011 4.568 4.556 0.001 0.000 0.361 193 H C -1.969 173.409 175.328 0.083 0.000 1.195 193 H CA -0.207 55.867 56.048 0.044 0.000 1.389 193 H CB 0.442 30.247 29.762 0.071 0.000 1.323 193 H HN 0.301 nan 8.280 nan 0.000 0.606 194 P HA -0.152 nan 4.420 nan 0.000 0.248 194 P C -0.004 177.371 177.300 0.125 0.000 1.127 194 P CA 1.081 63.979 63.100 -0.336 0.000 0.801 194 P CB -0.137 31.242 31.700 -0.535 0.000 0.732 195 M N 2.106 121.743 119.600 0.062 0.000 2.608 195 M HA 0.229 4.709 4.480 0.001 0.000 0.224 195 M C 1.593 177.866 176.300 -0.045 0.000 1.204 195 M CA 0.155 55.548 55.300 0.156 0.000 0.984 195 M CB -0.238 32.406 32.600 0.074 0.000 1.691 195 M HN 0.159 nan 8.290 nan 0.000 0.469 196 A N 1.089 123.690 122.820 -0.366 0.000 1.971 196 A HA -0.226 4.095 4.320 0.001 0.000 0.222 196 A C 1.725 178.992 177.584 -0.529 0.000 1.182 196 A CA 2.047 53.757 52.037 -0.546 0.000 0.649 196 A CB -1.136 17.412 19.000 -0.754 0.000 0.818 196 A HN 0.704 nan 8.150 nan 0.000 0.458 197 Y N -0.615 119.695 120.300 0.018 0.000 2.114 197 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 197 Y C 2.648 178.556 175.900 0.014 0.000 1.143 197 Y CA 1.189 59.300 58.100 0.020 0.000 1.135 197 Y CB -0.961 37.517 38.460 0.031 0.000 0.980 197 Y HN 0.270 nan 8.280 nan 0.000 0.499 198 Q N 0.212 120.106 119.800 0.155 0.000 2.146 198 Q HA -0.287 4.054 4.340 0.001 0.000 0.217 198 Q C 2.202 178.225 176.000 0.039 0.000 1.023 198 Q CA 2.593 58.448 55.803 0.088 0.000 0.903 198 Q CB -0.847 27.929 28.738 0.063 0.000 0.990 198 Q HN 0.480 nan 8.270 nan 0.000 0.413 199 L N 0.398 121.621 121.223 -0.001 0.000 2.012 199 L HA -0.217 4.124 4.340 0.001 0.000 0.210 199 L C 2.394 179.262 176.870 -0.004 0.000 1.073 199 L CA 1.673 56.505 54.840 -0.015 0.000 0.748 199 L CB -0.900 41.133 42.059 -0.044 0.000 0.891 199 L HN 0.172 nan 8.230 nan 0.000 0.431 200 Q N -0.308 119.491 119.800 -0.002 0.000 2.490 200 Q HA -0.197 4.144 4.340 0.001 0.000 0.218 200 Q C 1.008 177.021 176.000 0.021 0.000 0.995 200 Q CA 1.104 56.914 55.803 0.013 0.000 0.920 200 Q CB -0.399 28.363 28.738 0.040 0.000 0.925 200 Q HN 0.424 nan 8.270 nan 0.000 0.469 201 L N 0.898 122.135 121.223 0.023 0.000 2.783 201 L HA 0.117 4.458 4.340 0.001 0.000 0.235 201 L C -0.243 176.634 176.870 0.013 0.000 1.260 201 L CA -0.146 54.707 54.840 0.021 0.000 1.184 201 L CB 0.088 42.164 42.059 0.028 0.000 1.472 201 L HN 0.260 nan 8.230 nan 0.000 0.426 202 Q N -1.231 118.573 119.800 0.008 0.000 2.140 202 Q HA 0.295 4.636 4.340 0.001 0.000 0.227 202 Q C 1.152 177.155 176.000 0.004 0.000 0.798 202 Q CA 0.486 56.291 55.803 0.003 0.000 0.987 202 Q CB 0.429 29.166 28.738 -0.002 0.000 1.161 202 Q HN 0.289 nan 8.270 nan 0.000 0.480 203 A N 0.989 123.813 122.820 0.006 0.000 1.984 203 A HA 0.563 4.884 4.320 0.001 0.000 0.214 203 A C 1.660 179.249 177.584 0.007 0.000 1.173 203 A CA 0.885 52.926 52.037 0.006 0.000 0.673 203 A CB -0.115 18.890 19.000 0.008 0.000 0.830 203 A HN 0.376 nan 8.150 nan 0.000 0.453 204 A N -0.609 122.217 122.820 0.010 0.000 2.827 204 A HA 0.628 4.949 4.320 0.001 0.000 0.300 204 A C 0.358 177.948 177.584 0.009 0.000 1.237 204 A CA 0.490 52.532 52.037 0.010 0.000 0.964 204 A CB -0.439 18.568 19.000 0.012 0.000 1.143 204 A HN 0.433 nan 8.150 nan 0.000 0.554 205 S N 0.000 115.704 115.700 0.008 0.000 2.498 205 S HA 0.000 4.471 4.470 0.001 0.000 0.327 205 S CA 0.000 58.204 58.200 0.007 0.000 1.107 205 S CB 0.000 63.204 63.200 0.007 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517