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 1kn4_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIHL DATA SEQUENCE VSKLDSGVPD RITGSGSGTD FTLKISRVEA ADLGVYYcVQ GTHFPYTFGG DATA SEQUENCE GTKLEILRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 2 I N 1.111 121.681 120.570 -0.001 0.000 2.471 2 I HA 0.179 4.349 4.170 0.000 0.000 0.286 2 I C 0.459 176.590 176.117 0.023 0.000 1.079 2 I CA -0.316 60.987 61.300 0.005 0.000 1.398 2 I CB 0.398 38.429 38.000 0.052 0.000 1.403 2 I HN 0.117 nan 8.210 nan 0.000 0.530 3 V N 7.554 127.483 119.914 0.025 0.000 2.465 3 V HA 0.339 4.459 4.120 0.000 0.000 0.279 3 V C 0.437 176.559 176.094 0.047 0.000 1.045 3 V CA -0.568 61.754 62.300 0.037 0.000 0.938 3 V CB 1.440 33.282 31.823 0.033 0.000 0.986 3 V HN 0.541 nan 8.190 nan 0.000 0.467 4 M N 3.888 123.520 119.600 0.053 0.000 2.167 4 M HA 0.395 4.876 4.480 0.000 0.000 0.333 4 M C -0.252 176.090 176.300 0.070 0.000 1.030 4 M CA -0.183 55.149 55.300 0.053 0.000 0.963 4 M CB 1.265 33.882 32.600 0.027 0.000 1.589 4 M HN 0.523 nan 8.290 nan 0.000 0.431 5 T N 3.881 118.481 114.554 0.077 0.000 2.772 5 T HA 0.466 4.816 4.350 0.000 0.000 0.288 5 T C 0.011 174.771 174.700 0.100 0.000 0.994 5 T CA -0.542 61.606 62.100 0.081 0.000 0.951 5 T CB 1.197 70.107 68.868 0.070 0.000 0.933 5 T HN 0.492 nan 8.240 nan 0.000 0.447 6 Q N 1.942 121.806 119.800 0.106 0.000 2.274 6 Q HA 0.683 5.023 4.340 0.000 0.000 0.260 6 Q C -0.416 175.649 176.000 0.107 0.000 0.974 6 Q CA -0.820 55.063 55.803 0.134 0.000 0.876 6 Q CB 1.791 30.621 28.738 0.153 0.000 1.297 6 Q HN 0.787 nan 8.270 nan 0.000 0.446 7 S N 1.212 116.979 115.700 0.112 0.000 2.536 7 S HA 0.682 5.152 4.470 0.000 0.000 0.271 7 S C -2.828 171.813 174.600 0.069 0.000 1.134 7 S CA -1.341 56.904 58.200 0.076 0.000 0.897 7 S CB 2.210 65.446 63.200 0.060 0.000 1.094 7 S HN 0.337 nan 8.310 nan 0.000 0.473 8 P HA 0.278 nan 4.420 nan 0.000 0.282 8 P C 0.554 177.878 177.300 0.040 0.000 1.287 8 P CA -0.745 62.376 63.100 0.035 0.000 0.792 8 P CB 0.734 32.446 31.700 0.020 0.000 1.163 9 L N -0.663 120.579 121.223 0.031 0.000 2.072 9 L HA 0.027 4.367 4.340 0.000 0.000 0.205 9 L C 1.300 178.185 176.870 0.024 0.000 1.079 9 L CA 2.068 56.924 54.840 0.027 0.000 0.752 9 L CB -1.071 41.000 42.059 0.019 0.000 0.906 9 L HN 0.602 nan 8.230 nan 0.000 0.436 10 T N -1.402 113.166 114.554 0.024 0.000 2.916 10 T HA 0.607 4.957 4.350 0.000 0.000 0.305 10 T C -0.845 173.872 174.700 0.029 0.000 1.119 10 T CA -0.787 61.331 62.100 0.030 0.000 1.008 10 T CB 2.332 71.217 68.868 0.027 0.000 1.129 10 T HN -0.031 nan 8.240 nan 0.000 0.480 11 L N -1.262 119.982 121.223 0.035 0.000 2.455 11 L HA 0.910 5.250 4.340 0.000 0.000 0.264 11 L C -0.385 176.513 176.870 0.046 0.000 0.968 11 L CA -1.191 53.664 54.840 0.026 0.000 0.827 11 L CB 1.693 43.750 42.059 -0.004 0.000 1.317 11 L HN 0.726 nan 8.230 nan 0.000 0.407 12 S N 1.771 117.503 115.700 0.054 0.000 2.474 12 S HA 0.905 5.375 4.470 0.000 0.000 0.321 12 S C -0.727 173.907 174.600 0.056 0.000 1.080 12 S CA -0.331 57.920 58.200 0.086 0.000 1.106 12 S CB 0.672 63.946 63.200 0.124 0.000 0.984 12 S HN 0.561 nan 8.310 nan 0.000 0.464 13 V N 4.024 123.961 119.914 0.038 0.000 2.735 13 V HA 0.580 4.701 4.120 0.000 0.000 0.310 13 V C 0.421 176.514 176.094 -0.001 0.000 1.061 13 V CA -1.043 61.263 62.300 0.010 0.000 0.913 13 V CB 2.035 33.849 31.823 -0.014 0.000 1.005 13 V HN 0.893 nan 8.190 nan 0.000 0.428 14 T N 1.075 115.623 114.554 -0.010 0.000 2.913 14 T HA 0.620 4.970 4.350 0.000 0.000 0.287 14 T C 0.090 174.771 174.700 -0.031 0.000 1.008 14 T CA -0.509 61.574 62.100 -0.028 0.000 1.067 14 T CB 0.681 69.533 68.868 -0.026 0.000 0.996 14 T HN 0.432 nan 8.240 nan 0.000 0.513 15 I N 2.665 123.212 120.570 -0.039 0.000 2.821 15 I HA 0.228 4.399 4.170 0.000 0.000 0.294 15 I C 1.659 177.759 176.117 -0.029 0.000 1.210 15 I CA 1.454 62.733 61.300 -0.034 0.000 1.430 15 I CB -0.224 37.753 38.000 -0.039 0.000 1.356 15 I HN 1.175 nan 8.210 nan 0.000 0.563 16 G N 4.139 112.923 108.800 -0.027 0.000 2.238 16 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 16 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 16 G C 0.222 175.106 174.900 -0.026 0.000 0.996 16 G CA -0.544 44.541 45.100 -0.025 0.000 0.632 16 G HN 0.506 nan 8.290 nan 0.000 0.503 17 Q N 1.139 120.922 119.800 -0.028 0.000 2.221 17 Q HA 0.548 4.888 4.340 0.000 0.000 0.242 17 Q C -2.254 173.721 176.000 -0.040 0.000 0.940 17 Q CA -1.705 54.080 55.803 -0.030 0.000 0.896 17 Q CB 1.880 30.603 28.738 -0.025 0.000 1.226 17 Q HN 0.367 nan 8.270 nan 0.000 0.463 18 P HA 0.458 nan 4.420 nan 0.000 0.279 18 P C -1.529 175.728 177.300 -0.072 0.000 1.252 18 P CA -0.380 62.684 63.100 -0.060 0.000 0.811 18 P CB 1.240 32.907 31.700 -0.055 0.000 1.035 19 A N 1.061 123.819 122.820 -0.103 0.000 2.515 19 A HA 0.692 5.012 4.320 0.000 0.000 0.298 19 A C -0.798 176.688 177.584 -0.162 0.000 1.059 19 A CA -0.470 51.493 52.037 -0.124 0.000 0.698 19 A CB 1.274 20.185 19.000 -0.148 0.000 1.289 19 A HN 0.601 nan 8.150 nan 0.000 0.404 20 S N 0.766 116.376 115.700 -0.149 0.000 2.548 20 S HA 0.808 5.278 4.470 0.000 0.000 0.276 20 S C -0.950 173.562 174.600 -0.146 0.000 1.129 20 S CA -0.520 57.579 58.200 -0.168 0.000 0.931 20 S CB 0.952 64.081 63.200 -0.119 0.000 1.068 20 S HN 0.675 nan 8.310 nan 0.000 0.480 21 I N 2.023 122.477 120.570 -0.193 0.000 2.474 21 I HA 0.570 4.740 4.170 0.000 0.000 0.294 21 I C 0.025 176.166 176.117 0.040 0.000 1.005 21 I CA -0.645 60.600 61.300 -0.092 0.000 1.113 21 I CB 2.222 40.128 38.000 -0.156 0.000 1.289 21 I HN 0.732 nan 8.210 nan 0.000 0.436 22 S N 4.561 120.352 115.700 0.153 0.000 2.509 22 S HA 0.601 5.072 4.470 0.000 0.000 0.297 22 S C -1.089 173.711 174.600 0.333 0.000 1.118 22 S CA -0.422 57.911 58.200 0.223 0.000 1.074 22 S CB 1.437 64.710 63.200 0.121 0.000 1.038 22 S HN 0.766 nan 8.310 nan 0.000 0.498 23 c N 5.853 124.678 118.600 0.375 0.000 2.481 23 c HA 0.739 5.310 4.570 0.000 0.000 0.324 23 c C -1.138 173.112 174.090 0.266 0.000 1.170 23 c CA -0.676 55.823 56.329 0.283 0.000 1.361 23 c CB 0.904 43.517 42.510 0.172 0.000 1.977 23 c HN 0.893 nan 8.230 nan 0.000 0.459 24 K N 3.107 123.617 120.400 0.183 0.000 2.316 24 K HA 0.673 4.994 4.320 0.000 0.000 0.251 24 K C -0.436 176.254 176.600 0.149 0.000 0.934 24 K CA 0.013 56.397 56.287 0.161 0.000 0.802 24 K CB 2.295 34.855 32.500 0.100 0.000 1.171 24 K HN 0.931 nan 8.250 nan 0.000 0.426 25 S N -0.282 115.520 115.700 0.170 0.000 2.568 25 S HA 0.247 4.717 4.470 0.000 0.000 0.302 25 S C 0.917 175.575 174.600 0.096 0.000 1.082 25 S CA -0.548 57.733 58.200 0.135 0.000 1.009 25 S CB 1.554 64.863 63.200 0.182 0.000 1.069 25 S HN 0.530 nan 8.310 nan 0.000 0.500 26 S N 0.668 116.406 115.700 0.063 0.000 2.489 26 S HA 0.005 4.475 4.470 0.000 0.000 0.228 26 S C 1.224 175.837 174.600 0.021 0.000 0.995 26 S CA 0.737 58.958 58.200 0.035 0.000 0.934 26 S CB -0.581 62.629 63.200 0.017 0.000 0.771 26 S HN 1.301 nan 8.310 nan 0.000 0.522 27 S N 0.757 116.480 115.700 0.039 0.000 2.615 27 S HA 0.095 4.565 4.470 0.000 0.000 0.277 27 S C 0.891 175.508 174.600 0.028 0.000 1.068 27 S CA 0.054 58.277 58.200 0.038 0.000 1.315 27 S CB -0.703 62.525 63.200 0.047 0.000 1.193 27 S HN 0.540 nan 8.310 nan 0.000 0.656 28 N N 2.039 120.755 118.700 0.028 0.000 2.270 28 N HA 0.306 5.047 4.740 0.000 0.000 0.198 28 N C 1.304 176.806 175.510 -0.014 0.000 1.117 28 N CA 0.766 53.827 53.050 0.018 0.000 0.845 28 N CB -0.091 38.422 38.487 0.043 0.000 0.980 28 N HN 0.813 nan 8.380 nan 0.000 0.486 29 G N -0.385 108.397 108.800 -0.029 0.000 2.179 29 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 29 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 29 G C -0.082 174.762 174.900 -0.095 0.000 0.977 29 G CA 0.411 45.485 45.100 -0.044 0.000 0.641 29 G HN 0.510 nan 8.290 nan 0.000 0.533 30 K N 0.536 120.827 120.400 -0.181 0.000 2.098 30 K HA 0.671 4.991 4.320 0.000 0.000 0.258 30 K C -0.125 176.216 176.600 -0.432 0.000 0.973 30 K CA -0.001 56.080 56.287 -0.342 0.000 0.898 30 K CB 1.161 33.331 32.500 -0.549 0.000 1.057 30 K HN 0.031 nan 8.250 nan 0.000 0.447 31 T N 2.876 117.201 114.554 -0.381 0.000 2.842 31 T HA 0.246 4.596 4.350 0.000 0.000 0.308 31 T C -0.905 173.591 174.700 -0.339 0.000 1.041 31 T CA -0.434 61.506 62.100 -0.266 0.000 0.964 31 T CB -0.017 68.832 68.868 -0.033 0.000 0.972 31 T HN 0.335 nan 8.240 nan 0.000 0.460 32 Y N 3.935 124.153 120.300 -0.137 0.000 2.636 32 Y HA 0.334 4.884 4.550 0.000 0.000 0.334 32 Y C 0.318 176.049 175.900 -0.281 0.000 1.286 32 Y CA -0.796 57.194 58.100 -0.183 0.000 1.688 32 Y CB 0.187 38.529 38.460 -0.197 0.000 1.662 32 Y HN 0.293 nan 8.280 nan 0.000 0.465 33 L N 4.152 125.245 121.223 -0.217 0.000 2.325 33 L HA 0.522 4.862 4.340 0.000 0.000 0.281 33 L C -1.295 175.409 176.870 -0.277 0.000 1.004 33 L CA -0.257 54.330 54.840 -0.421 0.000 0.823 33 L CB 1.055 42.609 42.059 -0.842 0.000 1.236 33 L HN 0.527 nan 8.230 nan 0.000 0.415 34 N N 4.026 122.538 118.700 -0.315 0.000 2.362 34 N HA 0.457 5.197 4.740 0.000 0.000 0.299 34 N C -1.636 173.707 175.510 -0.277 0.000 1.170 34 N CA -0.278 52.674 53.050 -0.163 0.000 0.825 34 N CB 1.837 40.257 38.487 -0.112 0.000 1.299 34 N HN 0.519 nan 8.380 nan 0.000 0.502 35 W N 1.149 122.474 121.300 0.042 0.000 2.683 35 W HA 0.550 5.210 4.660 0.001 0.000 0.329 35 W C -0.526 176.073 176.519 0.134 0.000 1.037 35 W CA -0.542 56.868 57.345 0.109 0.000 1.232 35 W CB 1.172 30.707 29.460 0.125 0.000 1.390 35 W HN 0.105 nan 8.180 nan 0.000 0.465 36 L N 4.345 125.815 121.223 0.413 0.000 2.333 36 L HA 0.721 5.061 4.340 0.000 0.000 0.269 36 L C -0.941 176.091 176.870 0.269 0.000 1.010 36 L CA -1.506 53.513 54.840 0.298 0.000 0.818 36 L CB 1.527 43.741 42.059 0.259 0.000 1.306 36 L HN 0.202 nan 8.230 nan 0.000 0.430 37 L N 1.954 123.233 121.223 0.094 0.000 2.362 37 L HA 0.467 4.807 4.340 0.000 0.000 0.275 37 L C -0.794 176.046 176.870 -0.051 0.000 0.998 37 L CA -0.021 54.718 54.840 -0.169 0.000 0.820 37 L CB 1.863 43.744 42.059 -0.296 0.000 1.270 37 L HN 0.685 nan 8.230 nan 0.000 0.415 38 Q N 4.737 124.513 119.800 -0.039 0.000 2.381 38 Q HA 0.480 4.821 4.340 0.000 0.000 0.263 38 Q C -0.896 175.087 176.000 -0.029 0.000 1.030 38 Q CA -0.590 55.231 55.803 0.030 0.000 0.772 38 Q CB 0.960 29.793 28.738 0.158 0.000 1.232 38 Q HN 0.702 nan 8.270 nan 0.000 0.476 39 R N 3.594 124.074 120.500 -0.034 0.000 2.582 39 R HA 0.286 4.626 4.340 0.000 0.000 0.271 39 R C -2.289 174.010 176.300 -0.001 0.000 1.078 39 R CA -1.731 54.352 56.100 -0.029 0.000 1.127 39 R CB 0.106 30.392 30.300 -0.023 0.000 1.038 39 R HN 0.482 nan 8.270 nan 0.000 0.500 40 P HA -0.086 nan 4.420 nan 0.000 0.258 40 P C 0.437 177.746 177.300 0.014 0.000 1.172 40 P CA 1.144 64.255 63.100 0.018 0.000 0.762 40 P CB 0.331 32.042 31.700 0.019 0.000 0.764 41 G N 1.383 110.194 108.800 0.019 0.000 2.155 41 G HA2 -0.226 3.734 3.960 0.000 0.000 0.257 41 G HA3 -0.226 3.734 3.960 0.000 0.000 0.257 41 G C 0.103 175.008 174.900 0.009 0.000 0.983 41 G CA -0.142 44.967 45.100 0.015 0.000 0.676 41 G HN 0.529 nan 8.290 nan 0.000 0.528 42 Q N -0.277 119.528 119.800 0.008 0.000 2.378 42 Q HA 0.666 5.006 4.340 0.000 0.000 0.276 42 Q C 0.203 176.207 176.000 0.006 0.000 1.083 42 Q CA -0.466 55.340 55.803 0.005 0.000 0.856 42 Q CB 1.684 30.424 28.738 0.003 0.000 1.383 42 Q HN 0.236 nan 8.270 nan 0.000 0.458 43 S N 1.622 117.324 115.700 0.003 0.000 2.614 43 S HA 0.414 4.884 4.470 0.000 0.000 0.265 43 S C -2.150 172.455 174.600 0.008 0.000 1.303 43 S CA -0.764 57.435 58.200 -0.000 0.000 1.000 43 S CB 0.146 63.345 63.200 -0.001 0.000 0.935 43 S HN 0.343 nan 8.310 nan 0.000 0.551 44 P HA 0.377 nan 4.420 nan 0.000 0.272 44 P C -0.787 176.536 177.300 0.039 0.000 1.230 44 P CA -0.322 62.796 63.100 0.031 0.000 0.788 44 P CB 0.432 32.139 31.700 0.012 0.000 0.949 45 K N 0.964 121.398 120.400 0.056 0.000 2.501 45 K HA 0.374 4.694 4.320 0.000 0.000 0.252 45 K C -0.957 175.697 176.600 0.090 0.000 0.934 45 K CA -0.782 55.539 56.287 0.058 0.000 0.797 45 K CB 1.548 34.073 32.500 0.042 0.000 1.270 45 K HN 0.209 nan 8.250 nan 0.000 0.431 46 R N 4.063 124.619 120.500 0.093 0.000 2.389 46 R HA 0.208 4.548 4.340 0.000 0.000 0.295 46 R C -0.077 176.308 176.300 0.142 0.000 1.075 46 R CA -0.244 55.933 56.100 0.127 0.000 1.005 46 R CB 0.443 30.810 30.300 0.112 0.000 0.987 46 R HN 0.614 nan 8.270 nan 0.000 0.452 47 L N 4.861 126.193 121.223 0.183 0.000 2.362 47 L HA 0.359 4.699 4.340 0.000 0.000 0.204 47 L C 0.385 177.346 176.870 0.152 0.000 1.060 47 L CA 0.941 55.881 54.840 0.166 0.000 0.827 47 L CB 0.155 42.335 42.059 0.202 0.000 1.027 47 L HN 0.599 nan 8.230 nan 0.000 0.474 48 I N -0.673 120.019 120.570 0.203 0.000 2.686 48 I HA 0.267 4.438 4.170 0.000 0.000 0.295 48 I C -0.970 175.237 176.117 0.150 0.000 1.114 48 I CA -0.775 60.605 61.300 0.133 0.000 1.038 48 I CB 2.216 40.344 38.000 0.215 0.000 1.238 48 I HN 0.179 nan 8.210 nan 0.000 0.420 49 H N 5.100 124.228 119.070 0.097 0.000 2.865 49 H HA 0.525 5.081 4.556 0.000 0.000 0.372 49 H C -0.119 175.237 175.328 0.047 0.000 1.173 49 H CA -1.101 54.978 56.048 0.052 0.000 1.147 49 H CB 2.062 31.845 29.762 0.035 0.000 1.805 49 H HN 0.647 nan 8.280 nan 0.000 0.553 50 L N 1.317 122.625 121.223 0.141 0.000 3.678 50 L HA -0.388 3.952 4.340 0.000 0.000 0.425 50 L C 0.737 177.611 176.870 0.007 0.000 1.240 50 L CA 0.612 55.480 54.840 0.046 0.000 0.876 50 L CB -1.619 40.501 42.059 0.101 0.000 1.766 50 L HN 0.741 nan 8.230 nan 0.000 0.917 51 V N -3.507 116.422 119.914 0.025 0.000 0.421 51 V HA -0.463 3.657 4.120 0.000 0.000 0.092 51 V C 1.408 177.589 176.094 0.145 0.000 2.633 51 V CA 2.561 64.931 62.300 0.118 0.000 3.758 51 V CB -1.378 30.549 31.823 0.173 0.000 1.024 51 V HN 0.907 nan 8.190 nan 0.000 1.077 52 S N -2.305 113.422 115.700 0.046 0.000 2.817 52 S HA 0.300 4.771 4.470 0.000 0.000 0.262 52 S C 0.136 174.694 174.600 -0.069 0.000 1.051 52 S CA -0.246 57.961 58.200 0.012 0.000 1.185 52 S CB 0.363 63.576 63.200 0.022 0.000 1.152 52 S HN 0.683 nan 8.310 nan 0.000 0.653 53 K N 1.768 122.063 120.400 -0.176 0.000 2.312 53 K HA 0.380 4.700 4.320 0.000 0.000 0.287 53 K C -1.115 175.239 176.600 -0.409 0.000 1.062 53 K CA -0.586 55.517 56.287 -0.307 0.000 0.934 53 K CB 0.819 33.056 32.500 -0.439 0.000 1.027 53 K HN 0.120 nan 8.250 nan 0.000 0.478 54 L N 3.183 124.296 121.223 -0.183 0.000 2.380 54 L HA 0.076 4.416 4.340 0.000 0.000 0.273 54 L C 0.194 177.060 176.870 -0.007 0.000 1.138 54 L CA 0.345 55.136 54.840 -0.082 0.000 0.832 54 L CB 0.568 42.613 42.059 -0.023 0.000 1.124 54 L HN 0.542 nan 8.230 nan 0.000 0.454 55 D N 0.580 121.030 120.400 0.083 0.000 2.360 55 D HA 0.173 4.813 4.640 0.000 0.000 0.242 55 D C -0.168 176.197 176.300 0.107 0.000 1.184 55 D CA 0.065 54.174 54.000 0.182 0.000 0.930 55 D CB 0.667 41.577 40.800 0.184 0.000 1.161 55 D HN 0.512 nan 8.370 nan 0.000 0.447 56 S N 0.276 116.036 115.700 0.100 0.000 2.546 56 S HA 0.367 4.838 4.470 0.000 0.000 0.290 56 S C 1.303 175.933 174.600 0.050 0.000 1.290 56 S CA 0.431 58.669 58.200 0.063 0.000 1.069 56 S CB 0.698 63.929 63.200 0.052 0.000 0.846 56 S HN 0.757 nan 8.310 nan 0.000 0.495 57 G N 1.718 110.541 108.800 0.039 0.000 2.176 57 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 57 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 57 G C 0.065 174.985 174.900 0.034 0.000 0.979 57 G CA 0.010 45.129 45.100 0.032 0.000 0.641 57 G HN 0.726 nan 8.290 nan 0.000 0.530 58 V N 2.054 121.991 119.914 0.039 0.000 2.432 58 V HA 0.458 4.579 4.120 0.000 0.000 0.275 58 V C -1.342 174.768 176.094 0.026 0.000 1.043 58 V CA -1.482 60.842 62.300 0.040 0.000 0.925 58 V CB 1.303 33.157 31.823 0.052 0.000 0.985 58 V HN 0.147 nan 8.190 nan 0.000 0.466 59 P HA 0.097 nan 4.420 nan 0.000 0.265 59 P C 0.063 177.365 177.300 0.003 0.000 1.193 59 P CA -0.148 62.959 63.100 0.012 0.000 0.765 59 P CB 0.371 32.078 31.700 0.012 0.000 0.823 60 D N 2.046 122.444 120.400 -0.003 0.000 2.338 60 D HA -0.077 4.564 4.640 0.000 0.000 0.239 60 D C 1.044 177.332 176.300 -0.021 0.000 1.095 60 D CA 0.435 54.428 54.000 -0.012 0.000 0.888 60 D CB -0.308 40.486 40.800 -0.010 0.000 0.899 60 D HN 0.261 nan 8.370 nan 0.000 0.525 61 R N -0.075 120.413 120.500 -0.020 0.000 2.189 61 R HA 0.086 4.426 4.340 0.000 0.000 0.218 61 R C 0.345 176.617 176.300 -0.048 0.000 1.074 61 R CA 0.353 56.435 56.100 -0.030 0.000 0.991 61 R CB 0.140 30.425 30.300 -0.025 0.000 0.883 61 R HN 0.253 nan 8.270 nan 0.000 0.457 62 I N 1.860 122.403 120.570 -0.044 0.000 2.365 62 I HA 0.124 4.294 4.170 0.000 0.000 0.291 62 I C 0.608 176.678 176.117 -0.078 0.000 1.004 62 I CA 0.032 61.290 61.300 -0.071 0.000 1.311 62 I CB 1.122 39.099 38.000 -0.039 0.000 1.401 62 I HN 0.023 nan 8.210 nan 0.000 0.491 63 T N 1.871 116.356 114.554 -0.114 0.000 2.896 63 T HA 0.842 5.192 4.350 0.000 0.000 0.297 63 T C -0.347 174.274 174.700 -0.131 0.000 1.108 63 T CA -0.824 61.220 62.100 -0.093 0.000 1.004 63 T CB 2.323 71.150 68.868 -0.068 0.000 1.159 63 T HN 0.806 nan 8.240 nan 0.000 0.499 64 G N 0.320 109.079 108.800 -0.068 0.000 2.571 64 G HA2 0.715 4.675 3.960 0.000 0.000 0.304 64 G HA3 0.715 4.675 3.960 0.000 0.000 0.304 64 G C -0.810 174.126 174.900 0.061 0.000 1.314 64 G CA -0.486 44.600 45.100 -0.024 0.000 0.975 64 G HN 1.437 nan 8.290 nan 0.000 0.485 65 S N -0.680 115.094 115.700 0.124 0.000 2.688 65 S HA 0.973 5.444 4.470 0.000 0.000 0.275 65 S C -0.039 174.675 174.600 0.191 0.000 1.175 65 S CA -0.003 58.269 58.200 0.120 0.000 0.818 65 S CB 1.658 64.882 63.200 0.040 0.000 1.157 65 S HN 2.637 nan 8.310 nan 0.000 0.482 66 G N -0.201 108.649 108.800 0.084 0.000 2.354 66 G HA2 0.484 4.444 3.960 0.000 0.000 0.582 66 G HA3 0.484 4.444 3.960 0.000 0.000 0.582 66 G C -0.653 174.156 174.900 -0.153 0.000 1.316 66 G CA 0.225 45.258 45.100 -0.112 0.000 0.995 66 G HN 2.435 nan 8.290 nan 0.000 0.573 67 S N -1.524 113.864 115.700 -0.520 0.000 2.597 67 S HA 0.889 5.359 4.470 0.000 0.000 0.274 67 S C 1.075 175.461 174.600 -0.357 0.000 1.132 67 S CA 0.738 58.798 58.200 -0.234 0.000 0.835 67 S CB 1.181 64.343 63.200 -0.064 0.000 1.092 67 S HN 3.124 nan 8.310 nan 0.000 0.457 68 G N 1.781 110.567 108.800 -0.022 0.000 2.889 68 G HA2 -0.345 3.615 3.960 0.000 0.000 0.308 68 G HA3 -0.345 3.615 3.960 0.000 0.000 0.308 68 G C 0.880 175.844 174.900 0.107 0.000 1.248 68 G CA 1.580 46.699 45.100 0.031 0.000 0.982 68 G HN 2.338 nan 8.290 nan 0.000 0.571 69 T N -1.816 112.715 114.554 -0.040 0.000 3.040 69 T HA 0.515 4.865 4.350 0.000 0.000 0.266 69 T C 0.013 174.684 174.700 -0.049 0.000 1.005 69 T CA 1.039 63.188 62.100 0.081 0.000 0.906 69 T CB 0.620 69.525 68.868 0.062 0.000 1.082 69 T HN 0.494 nan 8.240 nan 0.000 0.531 70 D N 0.510 120.620 120.400 -0.484 0.000 2.593 70 D HA 0.627 5.268 4.640 0.000 0.000 0.251 70 D C -1.360 174.432 176.300 -0.847 0.000 1.140 70 D CA -0.364 53.392 54.000 -0.406 0.000 0.855 70 D CB 1.356 42.029 40.800 -0.211 0.000 1.267 70 D HN 0.190 nan 8.370 nan 0.000 0.532 71 F N 0.408 120.432 119.950 0.123 0.000 2.588 71 F HA 0.676 5.203 4.527 0.000 0.000 0.314 71 F C 0.109 176.076 175.800 0.278 0.000 1.069 71 F CA -0.725 57.394 58.000 0.199 0.000 0.931 71 F CB 2.507 41.643 39.000 0.226 0.000 1.260 71 F HN 0.004 nan 8.300 nan 0.000 0.465 72 T N 2.633 117.428 114.554 0.401 0.000 2.952 72 T HA 0.532 4.882 4.350 0.000 0.000 0.305 72 T C -1.611 173.057 174.700 -0.053 0.000 1.064 72 T CA -0.484 61.727 62.100 0.185 0.000 1.008 72 T CB 1.845 70.740 68.868 0.046 0.000 1.078 72 T HN 0.561 nan 8.240 nan 0.000 0.459 73 L N 3.211 124.148 121.223 -0.476 0.000 2.307 73 L HA 0.696 5.037 4.340 0.000 0.000 0.284 73 L C -0.770 175.810 176.870 -0.482 0.000 1.023 73 L CA -0.277 54.069 54.840 -0.825 0.000 0.810 73 L CB 0.758 41.796 42.059 -1.702 0.000 1.231 73 L HN 0.478 nan 8.230 nan 0.000 0.423 74 K N 6.033 126.230 120.400 -0.340 0.000 2.316 74 K HA 0.597 4.917 4.320 0.000 0.000 0.251 74 K C -1.348 175.121 176.600 -0.218 0.000 0.934 74 K CA -0.589 55.553 56.287 -0.241 0.000 0.802 74 K CB 2.385 34.793 32.500 -0.153 0.000 1.171 74 K HN 0.537 nan 8.250 nan 0.000 0.426 75 I N 2.387 122.839 120.570 -0.197 0.000 2.382 75 I HA 0.033 4.204 4.170 0.000 0.000 0.286 75 I C 1.341 177.395 176.117 -0.106 0.000 1.002 75 I CA -0.313 60.897 61.300 -0.150 0.000 1.135 75 I CB 1.847 39.746 38.000 -0.169 0.000 1.288 75 I HN 0.776 nan 8.210 nan 0.000 0.448 76 S N 5.533 121.186 115.700 -0.080 0.000 2.368 76 S HA -0.050 4.420 4.470 0.000 0.000 0.225 76 S C 1.075 175.644 174.600 -0.051 0.000 1.030 76 S CA 0.766 58.930 58.200 -0.060 0.000 0.999 76 S CB 0.086 63.258 63.200 -0.048 0.000 0.844 76 S HN 0.689 nan 8.310 nan 0.000 0.459 77 R N 0.597 121.069 120.500 -0.046 0.000 2.518 77 R HA 0.501 4.841 4.340 0.000 0.000 0.296 77 R C -1.808 174.471 176.300 -0.035 0.000 1.080 77 R CA -0.398 55.680 56.100 -0.037 0.000 0.922 77 R CB 1.975 32.258 30.300 -0.028 0.000 1.184 77 R HN 0.171 nan 8.270 nan 0.000 0.445 78 V N 4.560 124.452 119.914 -0.037 0.000 2.637 78 V HA 0.147 4.267 4.120 0.000 0.000 0.296 78 V C 0.353 176.436 176.094 -0.019 0.000 1.046 78 V CA 0.260 62.543 62.300 -0.029 0.000 1.066 78 V CB 1.314 33.118 31.823 -0.032 0.000 0.968 78 V HN 0.695 nan 8.190 nan 0.000 0.483 79 E N 2.754 122.949 120.200 -0.008 0.000 2.339 79 E HA 0.547 4.897 4.350 0.000 0.000 0.262 79 E C 0.858 177.457 176.600 -0.003 0.000 0.934 79 E CA -0.443 55.952 56.400 -0.008 0.000 0.802 79 E CB 1.984 31.682 29.700 -0.003 0.000 1.275 79 E HN 0.527 nan 8.360 nan 0.000 0.427 80 A N 1.076 123.888 122.820 -0.012 0.000 1.940 80 A HA -0.161 4.159 4.320 0.000 0.000 0.219 80 A C 2.011 179.594 177.584 -0.001 0.000 1.176 80 A CA 2.228 54.255 52.037 -0.016 0.000 0.631 80 A CB -0.762 18.220 19.000 -0.030 0.000 0.814 80 A HN 0.616 nan 8.150 nan 0.000 0.446 81 A N -0.356 122.467 122.820 0.005 0.000 2.225 81 A HA -0.080 4.240 4.320 0.000 0.000 0.215 81 A C 1.234 178.840 177.584 0.037 0.000 1.164 81 A CA 1.479 53.524 52.037 0.013 0.000 0.710 81 A CB -0.409 18.598 19.000 0.011 0.000 0.780 81 A HN 0.454 nan 8.150 nan 0.000 0.473 82 D N -0.686 119.751 120.400 0.062 0.000 2.349 82 D HA 0.074 4.714 4.640 0.000 0.000 0.224 82 D C 0.602 177.004 176.300 0.171 0.000 1.029 82 D CA -0.022 54.063 54.000 0.142 0.000 0.879 82 D CB -0.180 40.704 40.800 0.141 0.000 0.906 82 D HN 0.481 nan 8.370 nan 0.000 0.528 83 L N 0.696 121.970 121.223 0.085 0.000 2.499 83 L HA 0.346 4.687 4.340 0.000 0.000 0.273 83 L C 0.721 177.613 176.870 0.038 0.000 1.195 83 L CA 0.481 55.365 54.840 0.073 0.000 0.882 83 L CB 0.083 42.157 42.059 0.024 0.000 1.133 83 L HN 0.201 nan 8.230 nan 0.000 0.483 84 G N 3.171 112.001 108.800 0.049 0.000 2.352 84 G HA2 0.183 4.143 3.960 0.000 0.000 0.283 84 G HA3 0.183 4.143 3.960 0.000 0.000 0.283 84 G C -1.859 173.012 174.900 -0.049 0.000 1.308 84 G CA -0.497 44.581 45.100 -0.036 0.000 0.892 84 G HN 0.480 nan 8.290 nan 0.000 0.504 85 V N 0.597 120.432 119.914 -0.132 0.000 2.435 85 V HA 0.608 4.728 4.120 0.000 0.000 0.290 85 V C -0.891 175.015 176.094 -0.313 0.000 1.030 85 V CA -0.586 61.616 62.300 -0.164 0.000 0.881 85 V CB 1.131 32.834 31.823 -0.201 0.000 0.983 85 V HN 0.587 nan 8.190 nan 0.000 0.445 86 Y N 3.851 124.068 120.300 -0.139 0.000 2.342 86 Y HA 0.647 5.197 4.550 0.000 0.000 0.334 86 Y C -0.466 175.422 175.900 -0.021 0.000 1.067 86 Y CA -0.340 57.790 58.100 0.050 0.000 1.128 86 Y CB 1.469 40.007 38.460 0.130 0.000 1.200 86 Y HN 0.536 nan 8.280 nan 0.000 0.464 87 Y N 1.327 121.875 120.300 0.412 0.000 2.477 87 Y HA 0.519 5.070 4.550 0.000 0.000 0.347 87 Y C -0.278 175.670 175.900 0.081 0.000 0.981 87 Y CA -1.471 56.791 58.100 0.270 0.000 1.033 87 Y CB 1.473 40.079 38.460 0.243 0.000 1.245 87 Y HN 0.701 nan 8.280 nan 0.000 0.455 88 c N 1.447 119.965 118.600 -0.138 0.000 2.358 88 c HA 0.914 5.484 4.570 0.000 0.000 0.342 88 c C -0.355 173.518 174.090 -0.361 0.000 1.234 88 c CA -1.125 54.741 56.329 -0.772 0.000 1.969 88 c CB 0.686 42.454 42.510 -1.236 0.000 2.346 88 c HN 0.737 nan 8.230 nan 0.000 0.525 89 V N 4.410 124.044 119.914 -0.468 0.000 2.733 89 V HA 0.644 4.764 4.120 0.000 0.000 0.306 89 V C -0.900 174.907 176.094 -0.479 0.000 1.084 89 V CA -0.034 61.942 62.300 -0.540 0.000 0.905 89 V CB 2.097 33.378 31.823 -0.903 0.000 1.010 89 V HN 1.172 nan 8.190 nan 0.000 0.424 90 Q N 4.893 124.463 119.800 -0.384 0.000 2.245 90 Q HA 0.749 5.089 4.340 0.000 0.000 0.256 90 Q C 0.253 176.101 176.000 -0.253 0.000 0.942 90 Q CA 0.163 55.797 55.803 -0.281 0.000 0.896 90 Q CB 1.852 30.494 28.738 -0.160 0.000 1.272 90 Q HN 0.762 nan 8.270 nan 0.000 0.442 91 G N 1.105 109.747 108.800 -0.264 0.000 3.441 91 G HA2 0.064 4.024 3.960 0.000 0.000 0.263 91 G HA3 0.064 4.024 3.960 0.000 0.000 0.263 91 G C 0.420 175.241 174.900 -0.131 0.000 1.014 91 G CA 0.033 44.880 45.100 -0.422 0.000 0.833 91 G HN 0.648 nan 8.290 nan 0.000 0.514 92 T N 0.662 115.194 114.554 -0.036 0.000 2.857 92 T HA 0.059 4.410 4.350 0.000 0.000 0.266 92 T C 0.562 175.127 174.700 -0.225 0.000 1.048 92 T CA 0.669 62.715 62.100 -0.091 0.000 1.139 92 T CB -0.085 68.615 68.868 -0.280 0.000 0.874 92 T HN 0.287 nan 8.240 nan 0.000 0.455 93 H N -0.827 118.339 119.070 0.159 0.000 2.524 93 H HA 0.375 4.931 4.556 0.000 0.000 0.353 93 H C -1.237 174.199 175.328 0.180 0.000 1.136 93 H CA -1.207 54.936 56.048 0.158 0.000 1.193 93 H CB 1.118 30.939 29.762 0.099 0.000 1.558 93 H HN 0.124 nan 8.280 nan 0.000 0.515 94 F N 4.945 124.976 119.950 0.135 0.000 2.404 94 F HA 0.296 4.823 4.527 0.000 0.000 0.345 94 F C -1.745 174.040 175.800 -0.024 0.000 1.110 94 F CA -1.400 56.582 58.000 -0.031 0.000 1.130 94 F CB 0.958 39.913 39.000 -0.076 0.000 1.129 94 F HN 0.381 nan 8.300 nan 0.000 0.500 95 P HA 0.174 nan 4.420 nan 0.000 0.278 95 P C -1.526 175.484 177.300 -0.484 0.000 1.258 95 P CA -0.371 62.110 63.100 -1.032 0.000 0.811 95 P CB 0.661 31.909 31.700 -0.752 0.000 1.063 96 Y N 0.256 120.297 120.300 -0.432 0.000 2.511 96 Y HA 0.305 4.855 4.550 0.000 0.000 0.332 96 Y C 1.499 177.259 175.900 -0.233 0.000 1.177 96 Y CA -0.235 57.688 58.100 -0.295 0.000 1.422 96 Y CB -0.459 37.809 38.460 -0.321 0.000 1.271 96 Y HN 0.320 nan 8.280 nan 0.000 0.550 97 T N 0.326 114.843 114.554 -0.062 0.000 2.900 97 T HA 0.778 5.128 4.350 0.000 0.000 0.295 97 T C -0.943 173.682 174.700 -0.124 0.000 1.044 97 T CA -0.917 61.175 62.100 -0.014 0.000 0.995 97 T CB 1.283 70.167 68.868 0.027 0.000 1.072 97 T HN 0.186 nan 8.240 nan 0.000 0.473 98 F N 0.465 120.394 119.950 -0.034 0.000 2.483 98 F HA 0.717 5.244 4.527 0.000 0.000 0.329 98 F C 1.236 177.048 175.800 0.020 0.000 1.064 98 F CA -0.546 57.436 58.000 -0.030 0.000 0.986 98 F CB 1.411 40.375 39.000 -0.060 0.000 1.218 98 F HN 0.999 nan 8.300 nan 0.000 0.484 99 G N -0.147 108.806 108.800 0.255 0.000 2.562 99 G HA2 0.402 4.362 3.960 0.000 0.000 0.275 99 G HA3 0.402 4.362 3.960 0.000 0.000 0.275 99 G C 0.892 175.970 174.900 0.296 0.000 1.196 99 G CA -0.343 44.874 45.100 0.195 0.000 0.908 99 G HN 0.928 nan 8.290 nan 0.000 0.524 100 G N -1.320 107.602 108.800 0.203 0.000 2.848 100 G HA2 0.470 4.430 3.960 0.000 0.000 0.208 100 G HA3 0.470 4.430 3.960 0.000 0.000 0.208 100 G C 0.980 175.978 174.900 0.164 0.000 1.152 100 G CA 0.937 46.153 45.100 0.193 0.000 0.789 100 G HN 1.945 nan 8.290 nan 0.000 0.531 101 G N -1.717 107.126 108.800 0.072 0.000 2.719 101 G HA2 0.134 4.095 3.960 0.000 0.000 0.686 101 G HA3 0.134 4.095 3.960 0.000 0.000 0.686 101 G C -0.574 174.258 174.900 -0.114 0.000 1.201 101 G CA -0.370 44.541 45.100 -0.315 0.000 0.768 101 G HN 0.619 nan 8.290 nan 0.000 0.629 102 T N 2.014 116.517 114.554 -0.086 0.000 2.847 102 T HA 0.497 4.847 4.350 0.000 0.000 0.291 102 T C 0.191 174.926 174.700 0.058 0.000 0.998 102 T CA -0.610 61.509 62.100 0.032 0.000 0.967 102 T CB 1.567 70.494 68.868 0.099 0.000 0.954 102 T HN 0.714 nan 8.240 nan 0.000 0.441 103 K N 3.980 124.405 120.400 0.042 0.000 2.276 103 K HA 0.457 4.777 4.320 0.000 0.000 0.285 103 K C -0.679 175.985 176.600 0.108 0.000 1.062 103 K CA -0.596 55.733 56.287 0.070 0.000 0.918 103 K CB 0.595 33.123 32.500 0.047 0.000 1.055 103 K HN 0.519 nan 8.250 nan 0.000 0.477 104 L N 4.869 126.193 121.223 0.168 0.000 2.272 104 L HA 0.304 4.644 4.340 0.000 0.000 0.289 104 L C -0.825 176.120 176.870 0.125 0.000 1.032 104 L CA -0.312 54.614 54.840 0.142 0.000 0.810 104 L CB 0.847 43.026 42.059 0.200 0.000 1.205 104 L HN 0.749 nan 8.230 nan 0.000 0.422 105 E N 5.623 125.889 120.200 0.110 0.000 2.222 105 E HA 0.371 4.721 4.350 0.000 0.000 0.267 105 E C -0.845 175.815 176.600 0.099 0.000 0.884 105 E CA -0.780 55.697 56.400 0.128 0.000 0.764 105 E CB 2.179 32.002 29.700 0.206 0.000 1.169 105 E HN 0.648 nan 8.360 nan 0.000 0.413 106 I N 4.482 125.085 120.570 0.056 0.000 2.337 106 I HA 0.237 4.407 4.170 0.000 0.000 0.291 106 I C -1.105 174.989 176.117 -0.039 0.000 1.046 106 I CA -1.014 60.286 61.300 -0.001 0.000 1.324 106 I CB 0.494 38.467 38.000 -0.046 0.000 1.409 106 I HN 0.698 nan 8.210 nan 0.000 0.494 107 L N 9.056 130.270 121.223 -0.014 0.000 2.410 107 L HA 0.325 4.665 4.340 0.000 0.000 0.273 107 L C 0.062 176.781 176.870 -0.252 0.000 1.144 107 L CA 0.463 55.282 54.840 -0.036 0.000 0.863 107 L CB 0.308 42.412 42.059 0.074 0.000 1.140 107 L HN 0.803 nan 8.230 nan 0.000 0.463 108 R N 4.379 124.494 120.500 -0.641 0.000 2.922 108 R HA 0.932 5.273 4.340 0.000 0.000 0.256 108 R C -0.833 175.269 176.300 -0.329 0.000 1.138 108 R CA -0.489 55.327 56.100 -0.474 0.000 0.995 108 R CB 0.362 30.357 30.300 -0.509 0.000 1.226 108 R HN 0.570 nan 8.270 nan 0.000 0.481 109 A N 0.666 123.405 122.820 -0.135 0.000 2.425 109 A HA 0.222 4.542 4.320 0.000 0.000 0.242 109 A C -0.618 177.049 177.584 0.139 0.000 1.077 109 A CA -0.308 51.739 52.037 0.017 0.000 0.781 109 A CB -0.219 18.792 19.000 0.018 0.000 1.020 109 A HN 0.688 nan 8.150 nan 0.000 0.494 110 D N 0.533 121.069 120.400 0.226 0.000 2.488 110 D HA 0.388 5.028 4.640 0.000 0.000 0.238 110 D C 0.136 176.595 176.300 0.265 0.000 1.138 110 D CA 1.503 55.689 54.000 0.310 0.000 0.873 110 D CB 0.721 41.642 40.800 0.202 0.000 1.183 110 D HN 0.726 nan 8.370 nan 0.000 0.458 111 A N 1.257 124.289 122.820 0.353 0.000 2.374 111 A HA 0.675 4.995 4.320 0.000 0.000 0.305 111 A C -0.383 177.386 177.584 0.308 0.000 1.053 111 A CA -0.732 51.468 52.037 0.271 0.000 0.726 111 A CB 1.495 20.633 19.000 0.230 0.000 1.229 111 A HN 0.542 nan 8.150 nan 0.000 0.431 112 A N 3.474 126.421 122.820 0.211 0.000 2.363 112 A HA 0.695 5.015 4.320 0.000 0.000 0.270 112 A C -2.512 175.143 177.584 0.118 0.000 1.121 112 A CA -1.290 50.843 52.037 0.159 0.000 0.800 112 A CB -0.415 18.655 19.000 0.117 0.000 1.052 112 A HN 0.546 nan 8.150 nan 0.000 0.493 113 P HA 0.244 nan 4.420 nan 0.000 0.271 113 P C -0.376 176.962 177.300 0.064 0.000 1.216 113 P CA 0.204 63.349 63.100 0.076 0.000 0.776 113 P CB 0.707 32.313 31.700 -0.157 0.000 0.881 114 T N 2.412 117.029 114.554 0.104 0.000 2.749 114 T HA 0.362 4.713 4.350 0.000 0.000 0.287 114 T C -0.143 174.607 174.700 0.084 0.000 0.970 114 T CA -0.330 61.816 62.100 0.077 0.000 0.980 114 T CB 0.353 69.270 68.868 0.081 0.000 0.924 114 T HN 0.009 nan 8.240 nan 0.000 0.456 115 V N 3.464 123.405 119.914 0.044 0.000 2.483 115 V HA 0.624 4.745 4.120 0.000 0.000 0.295 115 V C -0.001 176.108 176.094 0.025 0.000 1.035 115 V CA -0.712 61.609 62.300 0.035 0.000 0.896 115 V CB 1.886 33.689 31.823 -0.032 0.000 0.986 115 V HN 0.929 nan 8.190 nan 0.000 0.447 116 S N 4.708 120.441 115.700 0.054 0.000 2.538 116 S HA 0.712 5.182 4.470 0.000 0.000 0.288 116 S C -0.665 173.816 174.600 -0.199 0.000 1.108 116 S CA -0.416 57.739 58.200 -0.074 0.000 0.971 116 S CB 1.929 65.183 63.200 0.091 0.000 1.041 116 S HN 0.677 nan 8.310 nan 0.000 0.483 117 I N 2.571 122.898 120.570 -0.405 0.000 2.646 117 I HA 0.679 4.849 4.170 0.000 0.000 0.299 117 I C -1.917 173.842 176.117 -0.596 0.000 1.036 117 I CA -1.134 60.020 61.300 -0.242 0.000 1.074 117 I CB 1.162 39.197 38.000 0.059 0.000 1.258 117 I HN 0.584 nan 8.210 nan 0.000 0.430 118 F N 6.362 126.307 119.950 -0.009 0.000 2.557 118 F HA 0.539 5.067 4.527 0.000 0.000 0.316 118 F C -2.406 173.280 175.800 -0.190 0.000 1.141 118 F CA -1.980 55.941 58.000 -0.132 0.000 0.922 118 F CB 1.491 40.417 39.000 -0.124 0.000 1.194 118 F HN 0.222 nan 8.300 nan 0.000 0.443 119 P HA 0.290 nan 4.420 nan 0.000 0.276 119 P C -2.575 174.594 177.300 -0.218 0.000 1.261 119 P CA -1.293 61.586 63.100 -0.369 0.000 0.800 119 P CB 0.248 31.560 31.700 -0.646 0.000 1.066 120 P HA 0.037 nan 4.420 nan 0.000 0.268 120 P C -0.205 176.977 177.300 -0.196 0.000 1.208 120 P CA 0.182 63.093 63.100 -0.315 0.000 0.777 120 P CB 0.175 31.554 31.700 -0.535 0.000 0.875 121 S N 0.285 115.898 115.700 -0.145 0.000 2.632 121 S HA 0.192 4.662 4.470 0.000 0.000 0.267 121 S C 1.231 175.780 174.600 -0.084 0.000 1.276 121 S CA -0.356 57.787 58.200 -0.095 0.000 0.998 121 S CB 0.660 63.812 63.200 -0.079 0.000 0.953 121 S HN 0.317 nan 8.310 nan 0.000 0.547 122 S N 1.321 116.988 115.700 -0.054 0.000 2.359 122 S HA -0.150 4.320 4.470 0.000 0.000 0.224 122 S C 1.745 176.320 174.600 -0.041 0.000 1.035 122 S CA 1.772 59.950 58.200 -0.037 0.000 1.018 122 S CB -0.713 62.474 63.200 -0.022 0.000 0.876 122 S HN 0.838 nan 8.310 nan 0.000 0.448 123 E N 1.380 121.555 120.200 -0.042 0.000 2.048 123 E HA -0.258 4.092 4.350 0.000 0.000 0.202 123 E C 2.202 178.774 176.600 -0.048 0.000 1.021 123 E CA 1.628 58.004 56.400 -0.040 0.000 0.825 123 E CB -0.318 29.358 29.700 -0.040 0.000 0.756 123 E HN 0.562 nan 8.360 nan 0.000 0.454 124 Q N 0.142 119.903 119.800 -0.066 0.000 2.084 124 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 124 Q C 2.199 178.155 176.000 -0.073 0.000 0.978 124 Q CA 1.246 57.003 55.803 -0.076 0.000 0.844 124 Q CB -0.119 28.555 28.738 -0.106 0.000 0.898 124 Q HN 0.302 nan 8.270 nan 0.000 0.426 125 L N -0.115 121.061 121.223 -0.078 0.000 2.079 125 L HA -0.203 4.137 4.340 0.000 0.000 0.210 125 L C 2.482 179.336 176.870 -0.026 0.000 1.081 125 L CA 1.500 56.307 54.840 -0.055 0.000 0.752 125 L CB -0.628 41.407 42.059 -0.040 0.000 0.896 125 L HN 0.274 nan 8.230 nan 0.000 0.433 126 T N -0.918 113.621 114.554 -0.025 0.000 2.759 126 T HA -0.169 4.182 4.350 0.000 0.000 0.269 126 T C 1.887 176.577 174.700 -0.016 0.000 1.042 126 T CA 1.775 63.865 62.100 -0.016 0.000 1.140 126 T CB -0.131 68.727 68.868 -0.017 0.000 0.864 126 T HN 0.318 nan 8.240 nan 0.000 0.455 127 S N -0.154 115.531 115.700 -0.024 0.000 2.603 127 S HA 0.333 4.804 4.470 0.000 0.000 0.220 127 S C 1.746 176.334 174.600 -0.020 0.000 0.967 127 S CA 0.516 58.703 58.200 -0.022 0.000 0.920 127 S CB 0.046 63.229 63.200 -0.027 0.000 0.773 127 S HN 0.758 nan 8.310 nan 0.000 0.529 128 G N 0.735 109.523 108.800 -0.020 0.000 2.157 128 G HA2 -0.116 3.844 3.960 0.000 0.000 0.239 128 G HA3 -0.116 3.844 3.960 0.000 0.000 0.239 128 G C 0.163 175.051 174.900 -0.021 0.000 0.982 128 G CA -0.313 44.779 45.100 -0.013 0.000 0.650 128 G HN 0.863 nan 8.290 nan 0.000 0.527 129 G N -1.013 107.762 108.800 -0.042 0.000 2.511 129 G HA2 0.937 4.898 3.960 0.000 0.000 0.318 129 G HA3 0.937 4.898 3.960 0.000 0.000 0.318 129 G C -0.501 174.334 174.900 -0.108 0.000 1.210 129 G CA -0.110 44.954 45.100 -0.060 0.000 0.969 129 G HN 1.694 nan 8.290 nan 0.000 0.484 130 A N 0.366 123.101 122.820 -0.142 0.000 2.466 130 A HA 0.719 5.040 4.320 0.000 0.000 0.284 130 A C -0.479 176.945 177.584 -0.267 0.000 1.049 130 A CA -0.448 51.423 52.037 -0.276 0.000 0.760 130 A CB 1.335 20.097 19.000 -0.398 0.000 1.274 130 A HN 0.790 nan 8.150 nan 0.000 0.412 131 S N 0.874 116.414 115.700 -0.266 0.000 2.473 131 S HA 0.634 5.104 4.470 0.000 0.000 0.307 131 S C -0.280 174.174 174.600 -0.244 0.000 1.094 131 S CA -0.518 57.542 58.200 -0.233 0.000 1.070 131 S CB 1.590 64.687 63.200 -0.171 0.000 1.019 131 S HN 0.699 nan 8.310 nan 0.000 0.480 132 V N 3.703 123.463 119.914 -0.257 0.000 2.398 132 V HA 0.511 4.631 4.120 0.000 0.000 0.286 132 V C -0.266 175.800 176.094 -0.047 0.000 1.026 132 V CA -0.634 61.595 62.300 -0.118 0.000 0.868 132 V CB 1.430 33.193 31.823 -0.099 0.000 0.982 132 V HN 0.664 nan 8.190 nan 0.000 0.443 133 V N 3.647 123.634 119.914 0.122 0.000 2.513 133 V HA 0.498 4.619 4.120 0.000 0.000 0.299 133 V C -0.288 175.922 176.094 0.193 0.000 1.035 133 V CA -0.494 61.858 62.300 0.085 0.000 0.889 133 V CB 1.867 33.574 31.823 -0.195 0.000 0.988 133 V HN 1.005 nan 8.190 nan 0.000 0.440 134 c N 5.702 124.370 118.600 0.113 0.000 2.397 134 c HA 0.696 5.266 4.570 0.000 0.000 0.325 134 c C -0.694 173.355 174.090 -0.068 0.000 1.201 134 c CA -0.717 55.623 56.329 0.018 0.000 1.377 134 c CB -0.241 42.229 42.510 -0.067 0.000 2.038 134 c HN 0.785 nan 8.230 nan 0.000 0.457 135 F N 5.674 125.731 119.950 0.178 0.000 2.427 135 F HA 0.612 5.139 4.527 0.000 0.000 0.346 135 F C -0.081 175.769 175.800 0.083 0.000 1.120 135 F CA -0.802 57.279 58.000 0.136 0.000 1.033 135 F CB 1.377 40.492 39.000 0.192 0.000 1.126 135 F HN 0.268 nan 8.300 nan 0.000 0.462 136 L N 4.798 126.191 121.223 0.284 0.000 2.337 136 L HA 0.345 4.686 4.340 0.000 0.000 0.269 136 L C -0.498 176.602 176.870 0.384 0.000 1.018 136 L CA -0.365 54.592 54.840 0.196 0.000 0.876 136 L CB 0.353 42.403 42.059 -0.015 0.000 1.236 136 L HN 0.493 nan 8.230 nan 0.000 0.436 137 N N 2.149 121.023 118.700 0.290 0.000 2.509 137 N HA 0.264 5.004 4.740 0.000 0.000 0.287 137 N C -0.160 175.481 175.510 0.217 0.000 1.121 137 N CA -0.593 52.588 53.050 0.219 0.000 0.977 137 N CB 1.010 39.563 38.487 0.110 0.000 1.167 137 N HN 0.467 nan 8.380 nan 0.000 0.476 138 N N -0.030 118.712 118.700 0.069 0.000 2.642 138 N HA -0.226 4.514 4.740 0.000 0.000 0.269 138 N C -1.227 174.348 175.510 0.109 0.000 1.073 138 N CA 0.443 53.501 53.050 0.014 0.000 0.748 138 N CB -1.452 37.055 38.487 0.033 0.000 0.894 138 N HN 0.437 nan 8.380 nan 0.000 0.548 139 F N -1.508 118.516 119.950 0.123 0.000 2.598 139 F HA 0.853 5.380 4.527 0.000 0.000 0.327 139 F C -0.401 175.596 175.800 0.328 0.000 1.057 139 F CA -1.494 56.576 58.000 0.116 0.000 0.957 139 F CB 1.281 40.190 39.000 -0.152 0.000 1.278 139 F HN 0.031 nan 8.300 nan 0.000 0.484 140 Y N 1.245 121.825 120.300 0.467 0.000 2.436 140 Y HA 0.529 5.080 4.550 0.000 0.000 0.327 140 Y C -3.074 173.123 175.900 0.495 0.000 1.138 140 Y CA -2.384 55.981 58.100 0.441 0.000 1.042 140 Y CB 2.378 40.980 38.460 0.236 0.000 1.302 140 Y HN 0.433 nan 8.280 nan 0.000 0.439 141 P HA 0.120 nan 4.420 nan 0.000 0.274 141 P C -0.129 177.201 177.300 0.051 0.000 1.260 141 P CA -0.028 62.700 63.100 -0.620 0.000 0.793 141 P CB 0.721 32.176 31.700 -0.409 0.000 1.048 142 K N -0.233 120.063 120.400 -0.174 0.000 2.283 142 K HA -0.039 4.282 4.320 0.000 0.000 0.202 142 K C -0.277 176.382 176.600 0.098 0.000 1.048 142 K CA 1.002 57.170 56.287 -0.197 0.000 0.948 142 K CB -0.540 31.411 32.500 -0.915 0.000 0.742 142 K HN 0.300 nan 8.250 nan 0.000 0.458 143 D N 2.053 122.462 120.400 0.015 0.000 2.389 143 D HA 0.094 4.734 4.640 0.000 0.000 0.263 143 D C -0.301 176.087 176.300 0.147 0.000 1.255 143 D CA 0.689 54.704 54.000 0.026 0.000 0.914 143 D CB 0.662 41.433 40.800 -0.049 0.000 1.116 143 D HN 0.289 nan 8.370 nan 0.000 0.502 144 I N 1.865 122.520 120.570 0.142 0.000 2.841 144 I HA 0.214 4.385 4.170 0.000 0.000 0.298 144 I C -1.600 174.573 176.117 0.093 0.000 1.304 144 I CA -0.823 60.536 61.300 0.098 0.000 1.019 144 I CB 2.535 40.463 38.000 -0.121 0.000 1.282 144 I HN 0.049 nan 8.210 nan 0.000 0.432 145 N N 5.502 124.222 118.700 0.034 0.000 2.399 145 N HA 0.596 5.336 4.740 0.000 0.000 0.284 145 N C -1.550 173.949 175.510 -0.018 0.000 1.025 145 N CA -0.502 52.572 53.050 0.040 0.000 0.885 145 N CB 1.922 40.425 38.487 0.026 0.000 1.339 145 N HN 0.416 nan 8.380 nan 0.000 0.487 146 V N 1.010 120.914 119.914 -0.017 0.000 2.513 146 V HA 0.766 4.886 4.120 0.000 0.000 0.299 146 V C -0.651 175.393 176.094 -0.083 0.000 1.035 146 V CA -0.545 61.689 62.300 -0.110 0.000 0.889 146 V CB 1.547 33.264 31.823 -0.176 0.000 0.988 146 V HN 0.426 nan 8.190 nan 0.000 0.440 147 K N 3.649 123.959 120.400 -0.150 0.000 2.375 147 K HA 0.577 4.897 4.320 0.000 0.000 0.249 147 K C -1.647 174.858 176.600 -0.158 0.000 0.942 147 K CA -0.375 55.874 56.287 -0.065 0.000 0.806 147 K CB 2.149 34.632 32.500 -0.028 0.000 1.227 147 K HN 0.916 nan 8.250 nan 0.000 0.430 148 W N 1.745 123.037 121.300 -0.014 0.000 2.520 148 W HA 0.469 5.129 4.660 0.000 0.000 0.323 148 W C 0.072 176.566 176.519 -0.042 0.000 1.062 148 W CA -0.461 56.875 57.345 -0.015 0.000 1.215 148 W CB 1.421 30.885 29.460 0.007 0.000 1.340 148 W HN 0.148 nan 8.180 nan 0.000 0.516 149 K N 3.697 124.208 120.400 0.184 0.000 2.443 149 K HA 0.575 4.896 4.320 0.000 0.000 0.252 149 K C -1.114 175.463 176.600 -0.038 0.000 0.933 149 K CA -0.743 55.564 56.287 0.034 0.000 0.792 149 K CB 2.064 34.545 32.500 -0.031 0.000 1.185 149 K HN 0.347 nan 8.250 nan 0.000 0.425 150 I N 2.947 123.420 120.570 -0.163 0.000 2.410 150 I HA 0.134 4.304 4.170 0.000 0.000 0.286 150 I C -0.531 175.361 176.117 -0.374 0.000 1.009 150 I CA -0.480 60.581 61.300 -0.398 0.000 1.111 150 I CB 1.618 39.294 38.000 -0.540 0.000 1.262 150 I HN 0.692 nan 8.210 nan 0.000 0.443 151 D N 5.405 125.593 120.400 -0.353 0.000 2.751 151 D HA -0.205 4.436 4.640 0.000 0.000 0.233 151 D C 1.139 177.342 176.300 -0.161 0.000 1.149 151 D CA 1.650 55.508 54.000 -0.237 0.000 0.682 151 D CB -0.867 39.799 40.800 -0.223 0.000 1.068 151 D HN 1.156 nan 8.370 nan 0.000 0.429 152 G N -1.244 107.472 108.800 -0.141 0.000 2.241 152 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 152 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 152 G C 0.304 175.155 174.900 -0.083 0.000 0.998 152 G CA 0.718 45.760 45.100 -0.097 0.000 0.621 152 G HN 1.238 nan 8.290 nan 0.000 0.519 153 S N -0.079 115.561 115.700 -0.100 0.000 2.509 153 S HA 0.675 5.145 4.470 0.000 0.000 0.297 153 S C -0.224 174.342 174.600 -0.057 0.000 1.118 153 S CA -0.082 58.075 58.200 -0.072 0.000 1.074 153 S CB 2.639 65.795 63.200 -0.073 0.000 1.038 153 S HN 0.566 nan 8.310 nan 0.000 0.498 154 E N 0.779 120.963 120.200 -0.026 0.000 2.414 154 E HA 0.124 4.474 4.350 0.000 0.000 0.263 154 E C -0.330 176.278 176.600 0.015 0.000 1.000 154 E CA -0.272 56.133 56.400 0.008 0.000 0.914 154 E CB 0.475 30.183 29.700 0.014 0.000 0.948 154 E HN 0.526 nan 8.360 nan 0.000 0.444 155 R N 3.156 123.690 120.500 0.056 0.000 2.337 155 R HA 0.133 4.474 4.340 0.000 0.000 0.319 155 R C -0.082 176.267 176.300 0.081 0.000 0.954 155 R CA 0.014 56.142 56.100 0.046 0.000 0.840 155 R CB 0.807 31.127 30.300 0.033 0.000 1.164 155 R HN 0.631 nan 8.270 nan 0.000 0.472 156 Q N 1.776 121.609 119.800 0.054 0.000 2.391 156 Q HA 0.120 4.460 4.340 0.000 0.000 0.211 156 Q C -0.121 175.906 176.000 0.044 0.000 0.908 156 Q CA 0.140 55.981 55.803 0.064 0.000 0.920 156 Q CB 0.395 29.163 28.738 0.051 0.000 1.056 156 Q HN 0.622 nan 8.270 nan 0.000 0.523 157 N N -0.177 118.537 118.700 0.022 0.000 2.479 157 N HA 0.229 4.969 4.740 0.000 0.000 0.285 157 N C 0.518 176.018 175.510 -0.016 0.000 1.075 157 N CA 0.580 53.636 53.050 0.010 0.000 0.967 157 N CB 1.471 39.965 38.487 0.011 0.000 1.137 157 N HN 0.169 nan 8.380 nan 0.000 0.472 158 G N 0.080 108.868 108.800 -0.019 0.000 2.132 158 G HA2 -0.201 3.759 3.960 0.000 0.000 0.228 158 G HA3 -0.201 3.759 3.960 0.000 0.000 0.228 158 G C -0.646 174.204 174.900 -0.083 0.000 1.000 158 G CA 0.166 45.238 45.100 -0.048 0.000 0.693 158 G HN 0.597 nan 8.290 nan 0.000 0.515 159 V N 1.478 121.365 119.914 -0.044 0.000 2.472 159 V HA 0.753 4.873 4.120 0.000 0.000 0.290 159 V C 0.162 176.266 176.094 0.017 0.000 1.037 159 V CA -0.992 61.288 62.300 -0.034 0.000 0.908 159 V CB 1.932 33.793 31.823 0.063 0.000 0.985 159 V HN 0.323 nan 8.190 nan 0.000 0.454 160 L N 5.401 126.632 121.223 0.014 0.000 2.406 160 L HA 0.628 4.968 4.340 0.000 0.000 0.270 160 L C -0.900 175.983 176.870 0.021 0.000 0.982 160 L CA -0.117 54.740 54.840 0.027 0.000 0.843 160 L CB 1.490 43.552 42.059 0.004 0.000 1.225 160 L HN 0.632 nan 8.230 nan 0.000 0.412 161 N N 2.341 121.046 118.700 0.008 0.000 2.417 161 N HA 0.584 5.324 4.740 0.000 0.000 0.300 161 N C -0.960 174.447 175.510 -0.171 0.000 1.102 161 N CA -0.288 52.659 53.050 -0.171 0.000 0.886 161 N CB 2.260 40.553 38.487 -0.324 0.000 1.203 161 N HN 0.526 nan 8.380 nan 0.000 0.496 162 S N 0.492 115.987 115.700 -0.342 0.000 2.536 162 S HA 0.616 5.086 4.470 0.000 0.000 0.271 162 S C -1.856 172.668 174.600 -0.126 0.000 1.134 162 S CA -0.745 57.434 58.200 -0.036 0.000 0.897 162 S CB 0.751 63.988 63.200 0.061 0.000 1.094 162 S HN 0.434 nan 8.310 nan 0.000 0.473 163 W N 2.749 124.123 121.300 0.124 0.000 2.761 163 W HA 0.388 5.049 4.660 0.000 0.000 0.340 163 W C 0.426 177.017 176.519 0.119 0.000 1.072 163 W CA -0.867 56.562 57.345 0.139 0.000 1.215 163 W CB 1.841 31.373 29.460 0.121 0.000 1.420 163 W HN 0.800 nan 8.180 nan 0.000 0.519 164 T N -1.440 113.316 114.554 0.336 0.000 2.847 164 T HA 0.157 4.507 4.350 0.000 0.000 0.279 164 T C -0.137 174.732 174.700 0.282 0.000 0.984 164 T CA -0.443 61.791 62.100 0.223 0.000 0.988 164 T CB 2.017 70.960 68.868 0.125 0.000 1.040 164 T HN 0.217 nan 8.240 nan 0.000 0.528 165 D N -0.441 120.075 120.400 0.193 0.000 2.423 165 D HA 0.124 4.764 4.640 0.000 0.000 0.255 165 D C -0.005 176.362 176.300 0.112 0.000 1.174 165 D CA -0.494 53.632 54.000 0.210 0.000 1.008 165 D CB 1.024 41.897 40.800 0.121 0.000 1.101 165 D HN 0.686 nan 8.370 nan 0.000 0.516 166 Q N 0.982 120.781 119.800 -0.001 0.000 2.274 166 Q HA -0.009 4.331 4.340 0.000 0.000 0.280 166 Q C -0.749 175.116 176.000 -0.224 0.000 1.047 166 Q CA -0.188 55.354 55.803 -0.436 0.000 0.907 166 Q CB 0.500 28.972 28.738 -0.443 0.000 1.171 166 Q HN 0.267 nan 8.270 nan 0.000 0.381 167 D N 1.698 121.948 120.400 -0.249 0.000 2.383 167 D HA -0.023 4.617 4.640 0.000 0.000 0.252 167 D C 0.317 176.542 176.300 -0.126 0.000 1.166 167 D CA 0.127 54.040 54.000 -0.146 0.000 0.879 167 D CB 0.948 41.665 40.800 -0.138 0.000 1.164 167 D HN 0.534 nan 8.370 nan 0.000 0.462 168 S N 3.297 118.948 115.700 -0.082 0.000 2.660 168 S HA -0.023 4.447 4.470 0.000 0.000 0.223 168 S C 1.127 175.690 174.600 -0.061 0.000 0.963 168 S CA 0.104 58.265 58.200 -0.065 0.000 0.932 168 S CB 0.051 63.226 63.200 -0.041 0.000 0.775 168 S HN 0.409 nan 8.310 nan 0.000 0.531 169 K N 1.879 122.239 120.400 -0.067 0.000 2.262 169 K HA 0.112 4.432 4.320 0.000 0.000 0.200 169 K C 0.689 177.250 176.600 -0.065 0.000 1.058 169 K CA 1.184 57.437 56.287 -0.057 0.000 0.974 169 K CB -0.284 32.187 32.500 -0.048 0.000 0.910 169 K HN 0.603 nan 8.250 nan 0.000 0.484 170 D N -1.088 119.262 120.400 -0.082 0.000 2.520 170 D HA 0.118 4.758 4.640 0.000 0.000 0.223 170 D C -0.240 175.985 176.300 -0.126 0.000 1.186 170 D CA -0.120 53.828 54.000 -0.087 0.000 0.821 170 D CB 0.493 41.255 40.800 -0.064 0.000 1.072 170 D HN -0.127 nan 8.370 nan 0.000 0.518 171 S N -0.589 115.017 115.700 -0.157 0.000 3.476 171 S HA -0.178 4.293 4.470 0.000 0.000 0.309 171 S C 0.577 175.019 174.600 -0.264 0.000 1.222 171 S CA 1.140 59.208 58.200 -0.220 0.000 0.922 171 S CB -2.480 60.584 63.200 -0.226 0.000 1.023 171 S HN 0.851 nan 8.310 nan 0.000 0.591 172 T N -1.513 112.901 114.554 -0.233 0.000 2.923 172 T HA 0.766 5.116 4.350 0.000 0.000 0.281 172 T C -0.269 174.175 174.700 -0.427 0.000 0.995 172 T CA -0.654 61.330 62.100 -0.194 0.000 0.985 172 T CB 1.064 69.878 68.868 -0.091 0.000 1.114 172 T HN 0.175 nan 8.240 nan 0.000 0.548 173 Y N -0.815 119.284 120.300 -0.335 0.000 2.549 173 Y HA 0.663 5.213 4.550 0.000 0.000 0.339 173 Y C 0.511 175.936 175.900 -0.792 0.000 1.053 173 Y CA -0.798 57.008 58.100 -0.490 0.000 1.105 173 Y CB 2.643 40.788 38.460 -0.526 0.000 1.258 173 Y HN 0.747 nan 8.280 nan 0.000 0.478 174 S N 2.367 117.956 115.700 -0.184 0.000 2.569 174 S HA 0.733 5.203 4.470 0.000 0.000 0.280 174 S C -1.299 173.434 174.600 0.223 0.000 1.111 174 S CA -0.908 57.300 58.200 0.013 0.000 0.887 174 S CB 1.880 65.093 63.200 0.023 0.000 1.095 174 S HN 0.644 nan 8.310 nan 0.000 0.476 175 M N 1.398 121.183 119.600 0.309 0.000 2.470 175 M HA 0.717 5.197 4.480 0.000 0.000 0.285 175 M C -1.575 174.785 176.300 0.100 0.000 1.213 175 M CA -0.325 55.005 55.300 0.051 0.000 0.901 175 M CB 2.145 34.640 32.600 -0.175 0.000 1.718 175 M HN 0.550 nan 8.290 nan 0.000 0.469 176 S N 1.544 117.251 115.700 0.013 0.000 2.513 176 S HA 0.766 5.236 4.470 0.000 0.000 0.299 176 S C -1.485 173.102 174.600 -0.021 0.000 1.087 176 S CA -0.458 57.846 58.200 0.173 0.000 1.012 176 S CB 1.827 65.212 63.200 0.309 0.000 1.044 176 S HN 0.772 nan 8.310 nan 0.000 0.485 177 S N 2.757 118.482 115.700 0.040 0.000 2.672 177 S HA 0.653 5.123 4.470 0.000 0.000 0.291 177 S C -1.253 173.503 174.600 0.260 0.000 1.145 177 S CA -0.404 57.879 58.200 0.138 0.000 1.013 177 S CB 1.255 64.569 63.200 0.189 0.000 1.017 177 S HN 0.709 nan 8.310 nan 0.000 0.487 178 T N 5.059 119.687 114.554 0.124 0.000 2.809 178 T HA 0.478 4.828 4.350 0.000 0.000 0.284 178 T C -0.998 173.562 174.700 -0.232 0.000 0.992 178 T CA -0.400 61.680 62.100 -0.034 0.000 0.957 178 T CB 1.064 69.897 68.868 -0.058 0.000 0.942 178 T HN 0.557 nan 8.240 nan 0.000 0.439 179 L N 3.973 124.849 121.223 -0.578 0.000 2.287 179 L HA 0.638 4.978 4.340 0.000 0.000 0.287 179 L C -0.331 176.302 176.870 -0.395 0.000 1.022 179 L CA 0.187 54.605 54.840 -0.703 0.000 0.814 179 L CB 1.178 42.402 42.059 -1.391 0.000 1.217 179 L HN 0.543 nan 8.230 nan 0.000 0.420 180 T N 6.524 120.934 114.554 -0.241 0.000 2.779 180 T HA 0.717 5.068 4.350 0.000 0.000 0.280 180 T C -0.272 174.372 174.700 -0.095 0.000 0.987 180 T CA -0.267 61.740 62.100 -0.155 0.000 0.966 180 T CB 0.924 69.726 68.868 -0.110 0.000 0.933 180 T HN 0.499 nan 8.240 nan 0.000 0.442 181 L N 1.499 122.686 121.223 -0.060 0.000 2.250 181 L HA 0.682 5.023 4.340 0.000 0.000 0.252 181 L C 0.666 177.540 176.870 0.008 0.000 1.054 181 L CA -1.388 53.458 54.840 0.011 0.000 0.856 181 L CB 1.752 43.874 42.059 0.105 0.000 1.443 181 L HN 0.607 nan 8.230 nan 0.000 0.427 182 T N -3.387 111.190 114.554 0.039 0.000 2.899 182 T HA 0.189 4.539 4.350 0.000 0.000 0.284 182 T C 0.709 175.446 174.700 0.061 0.000 1.004 182 T CA -0.629 61.488 62.100 0.029 0.000 1.043 182 T CB 1.586 70.471 68.868 0.028 0.000 1.013 182 T HN 0.696 nan 8.240 nan 0.000 0.518 183 K N 0.491 120.918 120.400 0.044 0.000 2.063 183 K HA -0.192 4.128 4.320 0.000 0.000 0.208 183 K C 1.363 178.033 176.600 0.117 0.000 1.048 183 K CA 1.742 58.080 56.287 0.085 0.000 0.928 183 K CB -0.289 32.238 32.500 0.045 0.000 0.713 183 K HN 0.613 nan 8.250 nan 0.000 0.442 184 D N 0.803 121.238 120.400 0.058 0.000 2.092 184 D HA -0.196 4.444 4.640 0.000 0.000 0.193 184 D C 1.799 178.099 176.300 -0.000 0.000 0.994 184 D CA 1.235 55.250 54.000 0.025 0.000 0.828 184 D CB -0.106 40.698 40.800 0.007 0.000 0.963 184 D HN 0.415 nan 8.370 nan 0.000 0.450 185 E N -0.714 119.496 120.200 0.017 0.000 2.150 185 E HA -0.180 4.170 4.350 0.000 0.000 0.193 185 E C 2.059 178.645 176.600 -0.023 0.000 0.985 185 E CA 0.339 56.713 56.400 -0.042 0.000 0.814 185 E CB -0.082 29.651 29.700 0.054 0.000 0.752 185 E HN 0.380 nan 8.360 nan 0.000 0.466 186 Y N 1.442 121.762 120.300 0.034 0.000 2.181 186 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 186 Y C 1.591 177.563 175.900 0.121 0.000 1.146 186 Y CA 1.774 59.954 58.100 0.133 0.000 1.164 186 Y CB 0.178 38.654 38.460 0.027 0.000 0.982 186 Y HN 0.007 nan 8.280 nan 0.000 0.515 187 E N -0.240 119.913 120.200 -0.078 0.000 2.511 187 E HA -0.076 4.274 4.350 0.000 0.000 0.196 187 E C 1.736 178.237 176.600 -0.164 0.000 1.066 187 E CA 0.007 56.320 56.400 -0.145 0.000 0.871 187 E CB 0.100 29.797 29.700 -0.006 0.000 0.863 187 E HN 0.388 nan 8.360 nan 0.000 0.520 188 R N -0.143 120.201 120.500 -0.260 0.000 2.308 188 R HA 0.057 4.397 4.340 0.000 0.000 0.202 188 R C 0.323 176.425 176.300 -0.330 0.000 0.898 188 R CA 0.215 56.123 56.100 -0.320 0.000 1.046 188 R CB 0.452 30.499 30.300 -0.421 0.000 1.026 188 R HN 0.082 nan 8.270 nan 0.000 0.512 189 H N -1.202 117.816 119.070 -0.087 0.000 2.615 189 H HA 0.321 4.877 4.556 0.000 0.000 0.346 189 H C 0.132 175.355 175.328 -0.175 0.000 1.200 189 H CA -0.740 55.208 56.048 -0.167 0.000 1.264 189 H CB 1.442 31.038 29.762 -0.276 0.000 1.699 189 H HN -0.046 nan 8.280 nan 0.000 0.567 190 N N -0.163 118.477 118.700 -0.100 0.000 2.724 190 N HA 0.016 4.756 4.740 0.000 0.000 0.226 190 N C -0.135 175.272 175.510 -0.171 0.000 1.030 190 N CA 0.296 53.293 53.050 -0.088 0.000 1.038 190 N CB 0.143 38.590 38.487 -0.067 0.000 1.475 190 N HN 0.265 nan 8.380 nan 0.000 0.472 191 S N 0.668 116.178 115.700 -0.316 0.000 2.480 191 S HA 0.445 4.916 4.470 0.000 0.000 0.286 191 S C -1.007 173.217 174.600 -0.627 0.000 1.180 191 S CA -0.377 57.617 58.200 -0.344 0.000 1.075 191 S CB 0.586 63.657 63.200 -0.216 0.000 0.996 191 S HN 0.170 nan 8.310 nan 0.000 0.487 192 Y N 1.144 121.185 120.300 -0.432 0.000 2.338 192 Y HA 0.397 4.947 4.550 0.000 0.000 0.328 192 Y C 0.442 176.250 175.900 -0.153 0.000 0.965 192 Y CA -0.606 57.309 58.100 -0.308 0.000 1.208 192 Y CB 1.650 39.771 38.460 -0.564 0.000 1.132 192 Y HN 0.477 nan 8.280 nan 0.000 0.469 193 T N 2.571 117.167 114.554 0.071 0.000 2.824 193 T HA 0.273 4.623 4.350 0.000 0.000 0.282 193 T C -1.077 173.526 174.700 -0.162 0.000 0.993 193 T CA -0.555 61.533 62.100 -0.021 0.000 0.967 193 T CB 1.095 69.919 68.868 -0.073 0.000 0.960 193 T HN 0.712 nan 8.240 nan 0.000 0.441 194 c N 4.186 122.559 118.600 -0.379 0.000 2.255 194 c HA 0.603 5.173 4.570 0.000 0.000 0.326 194 c C 0.092 173.919 174.090 -0.437 0.000 1.258 194 c CA -0.456 55.396 56.329 -0.795 0.000 1.676 194 c CB -1.062 40.987 42.510 -0.768 0.000 2.314 194 c HN 1.000 nan 8.230 nan 0.000 0.509 195 E N 4.090 124.049 120.200 -0.401 0.000 2.187 195 E HA 0.704 5.054 4.350 0.000 0.000 0.268 195 E C -0.866 175.605 176.600 -0.216 0.000 0.896 195 E CA -0.319 55.940 56.400 -0.236 0.000 0.766 195 E CB 1.716 31.319 29.700 -0.162 0.000 1.142 195 E HN 0.906 nan 8.360 nan 0.000 0.408 196 A N 3.134 125.853 122.820 -0.169 0.000 2.401 196 A HA 0.635 4.955 4.320 0.000 0.000 0.310 196 A C -0.744 176.789 177.584 -0.085 0.000 1.075 196 A CA -0.618 51.331 52.037 -0.147 0.000 0.746 196 A CB 2.064 20.945 19.000 -0.197 0.000 1.277 196 A HN 0.536 nan 8.150 nan 0.000 0.425 197 T N 2.307 116.828 114.554 -0.054 0.000 2.779 197 T HA 0.591 4.941 4.350 0.000 0.000 0.280 197 T C -0.846 173.882 174.700 0.046 0.000 0.987 197 T CA -0.040 62.053 62.100 -0.011 0.000 0.966 197 T CB 0.231 69.090 68.868 -0.015 0.000 0.933 197 T HN 0.658 nan 8.240 nan 0.000 0.442 198 H N 1.703 120.726 119.070 -0.077 0.000 3.046 198 H HA 0.264 4.820 4.556 0.000 0.000 0.363 198 H C 0.732 176.041 175.328 -0.031 0.000 1.203 198 H CA -0.647 55.359 56.048 -0.070 0.000 1.169 198 H CB 1.899 31.599 29.762 -0.103 0.000 1.851 198 H HN 0.603 nan 8.280 nan 0.000 0.546 199 K N 1.164 121.265 120.400 -0.499 0.000 2.173 199 K HA -0.151 4.169 4.320 0.000 0.000 0.207 199 K C 1.193 177.705 176.600 -0.148 0.000 1.046 199 K CA 2.328 58.425 56.287 -0.317 0.000 0.929 199 K CB -0.112 32.155 32.500 -0.388 0.000 0.720 199 K HN 0.631 nan 8.250 nan 0.000 0.453 200 T N -1.909 112.608 114.554 -0.062 0.000 3.155 200 T HA 0.003 4.353 4.350 0.000 0.000 0.264 200 T C 0.632 175.376 174.700 0.073 0.000 1.160 200 T CA 0.316 62.473 62.100 0.094 0.000 1.075 200 T CB 0.019 69.038 68.868 0.251 0.000 0.921 200 T HN 0.112 nan 8.240 nan 0.000 0.533 201 S N 0.207 115.933 115.700 0.044 0.000 2.543 201 S HA 0.437 4.907 4.470 0.000 0.000 0.271 201 S C 1.000 175.605 174.600 0.008 0.000 1.148 201 S CA -0.096 58.121 58.200 0.029 0.000 0.914 201 S CB 1.626 64.847 63.200 0.036 0.000 1.096 201 S HN 0.353 nan 8.310 nan 0.000 0.471 202 T N 0.864 115.420 114.554 0.003 0.000 2.904 202 T HA 0.123 4.474 4.350 0.000 0.000 0.267 202 T C 0.967 175.663 174.700 -0.007 0.000 1.059 202 T CA 1.023 63.120 62.100 -0.005 0.000 1.137 202 T CB -0.494 68.372 68.868 -0.004 0.000 0.879 202 T HN 0.850 nan 8.240 nan 0.000 0.467 203 S N 1.965 117.662 115.700 -0.006 0.000 2.638 203 S HA 0.638 5.109 4.470 0.000 0.000 0.298 203 S C -2.977 171.615 174.600 -0.014 0.000 1.111 203 S CA -1.823 56.371 58.200 -0.011 0.000 1.027 203 S CB 1.454 64.647 63.200 -0.011 0.000 1.064 203 S HN 0.180 nan 8.310 nan 0.000 0.525 204 P HA 0.222 nan 4.420 nan 0.000 0.268 204 P C -0.823 176.453 177.300 -0.039 0.000 1.205 204 P CA -0.164 62.915 63.100 -0.035 0.000 0.771 204 P CB 0.231 31.904 31.700 -0.045 0.000 0.858 205 I N 2.606 123.146 120.570 -0.050 0.000 2.312 205 I HA 0.173 4.343 4.170 0.000 0.000 0.291 205 I C 0.410 176.478 176.117 -0.083 0.000 1.031 205 I CA -0.552 60.715 61.300 -0.056 0.000 1.293 205 I CB 1.012 38.976 38.000 -0.060 0.000 1.403 205 I HN 0.023 nan 8.210 nan 0.000 0.484 206 V N 6.564 126.436 119.914 -0.070 0.000 2.667 206 V HA 0.514 4.634 4.120 0.000 0.000 0.308 206 V C -0.244 175.806 176.094 -0.073 0.000 1.048 206 V CA -0.696 61.555 62.300 -0.083 0.000 0.928 206 V CB 2.137 33.922 31.823 -0.064 0.000 1.004 206 V HN 0.647 nan 8.190 nan 0.000 0.444 207 K N 2.643 122.989 120.400 -0.090 0.000 2.553 207 K HA 0.711 5.031 4.320 0.000 0.000 0.250 207 K C -0.875 175.708 176.600 -0.028 0.000 0.953 207 K CA -0.152 56.101 56.287 -0.056 0.000 0.800 207 K CB 1.953 34.410 32.500 -0.071 0.000 1.243 207 K HN 0.942 nan 8.250 nan 0.000 0.435 208 S N 2.013 117.733 115.700 0.034 0.000 2.656 208 S HA 0.833 5.303 4.470 0.000 0.000 0.273 208 S C -1.186 173.535 174.600 0.201 0.000 1.168 208 S CA -0.961 57.286 58.200 0.078 0.000 0.817 208 S CB 0.908 64.102 63.200 -0.009 0.000 1.146 208 S HN 0.644 nan 8.310 nan 0.000 0.475 209 F N -0.964 119.052 119.950 0.110 0.000 2.668 209 F HA 0.835 5.362 4.527 0.000 0.000 0.309 209 F C -1.817 174.077 175.800 0.157 0.000 1.117 209 F CA -0.987 57.078 58.000 0.107 0.000 0.951 209 F CB 0.951 40.009 39.000 0.098 0.000 1.323 209 F HN 0.508 nan 8.300 nan 0.000 0.451 210 N N 1.274 120.143 118.700 0.280 0.000 2.392 210 N HA 0.476 5.216 4.740 0.000 0.000 0.283 210 N C -1.441 174.274 175.510 0.341 0.000 1.003 210 N CA -0.987 52.162 53.050 0.165 0.000 0.892 210 N CB 1.704 40.247 38.487 0.093 0.000 1.193 210 N HN 0.761 nan 8.380 nan 0.000 0.487 211 R N 0.813 121.503 120.500 0.316 0.000 2.265 211 R HA 0.570 4.910 4.340 0.000 0.000 0.319 211 R C -0.644 175.740 176.300 0.140 0.000 1.006 211 R CA -0.388 55.899 56.100 0.311 0.000 0.880 211 R CB 0.771 31.252 30.300 0.302 0.000 1.077 211 R HN 0.547 nan 8.270 nan 0.000 0.454 212 N N 0.875 119.646 118.700 0.117 0.000 3.528 212 N HA 0.312 5.052 4.740 0.000 0.000 0.295 212 N C -1.425 174.120 175.510 0.059 0.000 1.444 212 N CA -0.978 52.112 53.050 0.067 0.000 0.717 212 N CB 1.109 39.630 38.487 0.057 0.000 3.262 212 N HN 0.632 nan 8.380 nan 0.000 0.480 213 E N 0.339 120.567 120.200 0.046 0.000 2.321 213 E HA 0.565 4.915 4.350 0.000 0.000 0.281 213 E C -1.330 175.289 176.600 0.032 0.000 0.910 213 E CA -0.508 55.915 56.400 0.039 0.000 0.770 213 E CB 1.971 31.688 29.700 0.030 0.000 1.225 213 E HN 0.679 nan 8.360 nan 0.000 0.417 214 C N 0.000 119.318 119.300 0.030 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.032 59.018 0.024 0.000 1.963 214 C CB 0.000 27.753 27.740 0.022 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568