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 1bs1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKRYFVTGTD TEVGKTVASC ALLQAAKAAG YRTAGYKPVA SGSEKTPEGL DATA SEQUENCE RNSDALALQR NSSLQLDYAT VNPYTFAEPT SPHIISAQEG RPIESLVMSA DATA SEQUENCE GLRALEQQAD WVLVEGAGGW FTPLSDTFTF ADWVTQEQLP VILVVGVKLG DATA SEQUENCE CINHAMLTAQ VIQHAGLTLA GWVANDVTPP GKRHAEYMTT LTRMIPAPLL DATA SEQUENCE GEIPWLAENP ENAATGKYIN LALL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.540 174.600 -0.099 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.213 63.200 0.021 0.000 0.593 2 K N 1.426 121.744 120.400 -0.138 0.000 2.270 2 K HA 0.522 4.846 4.320 0.008 0.000 0.276 2 K C -0.009 176.211 176.600 -0.635 0.000 1.023 2 K CA -0.481 55.568 56.287 -0.396 0.000 0.955 2 K CB 0.557 32.809 32.500 -0.412 0.000 0.975 2 K HN 0.751 nan 8.250 nan 0.000 0.471 3 R N 1.563 121.545 120.500 -0.864 0.000 2.626 3 R HA 0.407 4.751 4.340 0.008 0.000 0.274 3 R C -1.582 174.124 176.300 -0.991 0.000 1.031 3 R CA -0.943 54.721 56.100 -0.725 0.000 0.898 3 R CB 0.853 30.945 30.300 -0.348 0.000 1.222 3 R HN 0.480 nan 8.270 nan 0.000 0.455 4 Y N 1.409 121.553 120.300 -0.261 0.000 2.492 4 Y HA 0.476 5.031 4.550 0.008 0.000 0.346 4 Y C -1.001 174.923 175.900 0.040 0.000 0.997 4 Y CA -1.151 56.870 58.100 -0.132 0.000 1.025 4 Y CB 2.269 40.601 38.460 -0.214 0.000 1.263 4 Y HN 0.604 nan 8.280 nan 0.000 0.454 5 F N 2.900 122.934 119.950 0.140 0.000 2.427 5 F HA 0.710 5.242 4.527 0.008 0.000 0.346 5 F C -0.987 174.892 175.800 0.132 0.000 1.120 5 F CA -1.047 57.041 58.000 0.146 0.000 1.033 5 F CB 0.812 39.913 39.000 0.168 0.000 1.126 5 F HN 0.217 nan 8.300 nan 0.000 0.462 6 V N 6.083 125.687 119.914 -0.516 0.000 2.370 6 V HA 0.376 4.500 4.120 0.008 0.000 0.279 6 V C 0.154 175.963 176.094 -0.475 0.000 1.029 6 V CA -0.297 61.812 62.300 -0.318 0.000 0.870 6 V CB 1.092 32.803 31.823 -0.186 0.000 0.984 6 V HN 0.913 nan 8.190 nan 0.000 0.451 7 T N 3.345 117.841 114.554 -0.098 0.000 2.905 7 T HA 0.870 5.224 4.350 0.008 0.000 0.283 7 T C -0.012 174.711 174.700 0.037 0.000 1.031 7 T CA 0.094 62.216 62.100 0.036 0.000 1.002 7 T CB 1.862 70.970 68.868 0.401 0.000 1.200 7 T HN 0.928 nan 8.240 nan 0.000 0.560 8 G N -0.292 108.544 108.800 0.059 0.000 2.694 8 G HA2 0.461 4.426 3.960 0.008 0.000 0.290 8 G HA3 0.461 4.426 3.960 0.008 0.000 0.290 8 G C 0.788 175.717 174.900 0.048 0.000 1.386 8 G CA 0.069 45.199 45.100 0.049 0.000 0.872 8 G HN 0.788 nan 8.290 nan 0.000 0.475 9 T N -2.488 112.094 114.554 0.046 0.000 3.051 9 T HA 0.179 4.534 4.350 0.008 0.000 0.269 9 T C 0.436 175.103 174.700 -0.055 0.000 1.127 9 T CA 1.466 63.585 62.100 0.030 0.000 1.107 9 T CB 0.003 68.936 68.868 0.109 0.000 0.898 9 T HN 0.580 nan 8.240 nan 0.000 0.517 10 D N -1.205 119.185 120.400 -0.017 0.000 2.827 10 D HA 0.227 4.872 4.640 0.008 0.000 0.336 10 D C -1.231 175.075 176.300 0.010 0.000 1.374 10 D CA -0.486 53.490 54.000 -0.040 0.000 0.794 10 D CB 1.116 41.888 40.800 -0.047 0.000 1.364 10 D HN -0.036 nan 8.370 nan 0.000 0.464 11 T N 0.022 114.587 114.554 0.017 0.000 2.882 11 T HA 0.412 4.767 4.350 0.008 0.000 0.287 11 T C -0.081 174.641 174.700 0.036 0.000 1.014 11 T CA 0.799 62.917 62.100 0.030 0.000 1.049 11 T CB 0.374 69.263 68.868 0.036 0.000 1.001 11 T HN 0.493 nan 8.240 nan 0.000 0.525 12 E N 0.311 120.535 120.200 0.039 0.000 2.416 12 E HA -0.141 4.214 4.350 0.008 0.000 0.249 12 E C 0.456 177.088 176.600 0.053 0.000 1.124 12 E CA 0.994 57.421 56.400 0.045 0.000 0.732 12 E CB -1.734 27.994 29.700 0.046 0.000 1.286 12 E HN 0.565 nan 8.360 nan 0.000 0.394 13 V N -4.245 115.701 119.914 0.053 0.000 3.556 13 V HA 0.673 4.798 4.120 0.008 0.000 0.287 13 V C 1.349 177.483 176.094 0.066 0.000 1.422 13 V CA 0.868 63.207 62.300 0.066 0.000 1.038 13 V CB 0.900 32.767 31.823 0.073 0.000 0.850 13 V HN 0.810 nan 8.190 nan 0.000 0.437 14 G N 0.901 109.732 108.800 0.053 0.000 2.159 14 G HA2 -0.204 3.760 3.960 0.008 0.000 0.170 14 G HA3 -0.204 3.760 3.960 0.008 0.000 0.170 14 G C 0.608 175.529 174.900 0.035 0.000 1.007 14 G CA 0.282 45.411 45.100 0.048 0.000 0.672 14 G HN 0.433 nan 8.290 nan 0.000 0.507 15 K N -0.109 120.304 120.400 0.023 0.000 2.044 15 K HA -0.124 4.200 4.320 0.008 0.000 0.210 15 K C 2.556 179.155 176.600 -0.001 0.000 1.049 15 K CA 2.055 58.342 56.287 -0.001 0.000 0.927 15 K CB -0.354 32.125 32.500 -0.035 0.000 0.713 15 K HN 0.352 nan 8.250 nan 0.000 0.443 16 T N 1.144 115.702 114.554 0.006 0.000 2.708 16 T HA -0.113 4.242 4.350 0.008 0.000 0.266 16 T C 2.083 176.797 174.700 0.024 0.000 1.037 16 T CA 1.280 63.389 62.100 0.014 0.000 1.146 16 T CB -0.246 68.634 68.868 0.020 0.000 0.865 16 T HN -0.045 nan 8.240 nan 0.000 0.435 17 V N 1.650 121.580 119.914 0.026 0.000 2.295 17 V HA -0.185 3.939 4.120 0.008 0.000 0.246 17 V C 2.870 178.984 176.094 0.033 0.000 1.049 17 V CA 1.796 64.112 62.300 0.027 0.000 1.024 17 V CB -1.147 30.690 31.823 0.024 0.000 0.648 17 V HN 0.544 nan 8.190 nan 0.000 0.447 18 A N -0.756 122.084 122.820 0.032 0.000 1.933 18 A HA -0.189 4.135 4.320 0.008 0.000 0.218 18 A C 2.465 180.073 177.584 0.040 0.000 1.175 18 A CA 2.105 54.163 52.037 0.035 0.000 0.628 18 A CB -0.609 18.411 19.000 0.033 0.000 0.814 18 A HN 0.511 nan 8.150 nan 0.000 0.444 19 S N -0.861 114.861 115.700 0.036 0.000 2.382 19 S HA -0.186 4.289 4.470 0.008 0.000 0.228 19 S C 1.906 176.549 174.600 0.072 0.000 1.027 19 S CA 1.381 59.615 58.200 0.056 0.000 0.991 19 S CB -0.647 62.574 63.200 0.035 0.000 0.823 19 S HN 0.735 nan 8.310 nan 0.000 0.469 20 C N 1.693 121.024 119.300 0.052 0.000 2.425 20 C HA 0.039 4.504 4.460 0.008 0.000 0.277 20 C C 3.032 178.044 174.990 0.036 0.000 1.280 20 C CA 0.405 59.451 59.018 0.047 0.000 1.744 20 C CB -1.537 26.225 27.740 0.037 0.000 1.989 20 C HN 0.675 nan 8.230 nan 0.000 0.491 21 A N 0.355 123.199 122.820 0.041 0.000 1.902 21 A HA -0.087 4.238 4.320 0.008 0.000 0.217 21 A C 2.115 179.704 177.584 0.007 0.000 1.181 21 A CA 1.383 53.442 52.037 0.036 0.000 0.623 21 A CB -0.575 18.466 19.000 0.069 0.000 0.818 21 A HN 0.597 nan 8.150 nan 0.000 0.443 22 L N -0.757 120.485 121.223 0.032 0.000 2.017 22 L HA -0.191 4.154 4.340 0.008 0.000 0.208 22 L C 2.601 179.429 176.870 -0.069 0.000 1.073 22 L CA 1.214 56.075 54.840 0.036 0.000 0.745 22 L CB -0.498 41.657 42.059 0.159 0.000 0.894 22 L HN 0.375 nan 8.230 nan 0.000 0.432 23 L N -0.881 120.349 121.223 0.012 0.000 2.046 23 L HA -0.266 4.078 4.340 0.008 0.000 0.208 23 L C 2.717 179.503 176.870 -0.140 0.000 1.077 23 L CA 1.364 56.171 54.840 -0.056 0.000 0.747 23 L CB -0.451 41.652 42.059 0.073 0.000 0.896 23 L HN 0.336 nan 8.230 nan 0.000 0.432 24 Q N -0.555 119.196 119.800 -0.081 0.000 2.084 24 Q HA -0.205 4.140 4.340 0.008 0.000 0.202 24 Q C 2.415 178.336 176.000 -0.132 0.000 0.978 24 Q CA 1.602 57.354 55.803 -0.084 0.000 0.844 24 Q CB -0.292 28.415 28.738 -0.051 0.000 0.898 24 Q HN 0.578 nan 8.270 nan 0.000 0.426 25 A N 0.969 123.695 122.820 -0.157 0.000 1.930 25 A HA -0.088 4.237 4.320 0.008 0.000 0.217 25 A C 2.264 179.699 177.584 -0.247 0.000 1.175 25 A CA 1.504 53.439 52.037 -0.170 0.000 0.627 25 A CB -0.667 18.250 19.000 -0.138 0.000 0.815 25 A HN 0.393 nan 8.150 nan 0.000 0.443 26 A N -0.167 122.372 122.820 -0.468 0.000 1.930 26 A HA -0.113 4.212 4.320 0.008 0.000 0.217 26 A C 2.113 179.546 177.584 -0.251 0.000 1.175 26 A CA 1.837 53.479 52.037 -0.659 0.000 0.627 26 A CB -0.399 17.527 19.000 -1.789 0.000 0.815 26 A HN 0.558 nan 8.150 nan 0.000 0.443 27 K N -0.103 120.175 120.400 -0.203 0.000 2.057 27 K HA -0.058 4.267 4.320 0.008 0.000 0.207 27 K C 2.062 178.615 176.600 -0.079 0.000 1.049 27 K CA 1.197 57.431 56.287 -0.088 0.000 0.931 27 K CB -0.331 32.129 32.500 -0.067 0.000 0.714 27 K HN 0.329 nan 8.250 nan 0.000 0.440 28 A N 0.886 123.648 122.820 -0.096 0.000 1.972 28 A HA -0.054 4.271 4.320 0.008 0.000 0.219 28 A C 2.174 179.709 177.584 -0.082 0.000 1.169 28 A CA 1.673 53.660 52.037 -0.083 0.000 0.635 28 A CB -0.578 18.369 19.000 -0.088 0.000 0.810 28 A HN 0.475 nan 8.150 nan 0.000 0.446 29 A N -1.997 120.774 122.820 -0.081 0.000 2.206 29 A HA 0.401 4.725 4.320 0.008 0.000 0.211 29 A C 1.758 179.226 177.584 -0.192 0.000 1.158 29 A CA 1.279 53.263 52.037 -0.089 0.000 0.761 29 A CB -0.748 18.258 19.000 0.009 0.000 0.801 29 A HN 1.849 nan 8.150 nan 0.000 0.473 30 G N -2.768 105.936 108.800 -0.160 0.000 2.159 30 G HA2 -0.237 3.727 3.960 0.008 0.000 0.227 30 G HA3 -0.237 3.727 3.960 0.008 0.000 0.227 30 G C -0.062 174.713 174.900 -0.207 0.000 0.986 30 G CA 0.053 45.043 45.100 -0.183 0.000 0.651 30 G HN 0.360 nan 8.290 nan 0.000 0.523 31 Y N 0.352 120.605 120.300 -0.078 0.000 2.300 31 Y HA 0.586 5.141 4.550 0.008 0.000 0.328 31 Y C 1.471 177.372 175.900 0.001 0.000 1.270 31 Y CA -0.289 57.796 58.100 -0.025 0.000 1.352 31 Y CB 0.598 39.008 38.460 -0.084 0.000 1.286 31 Y HN 0.067 nan 8.280 nan 0.000 0.536 32 R N 1.444 122.095 120.500 0.252 0.000 2.235 32 R HA 0.250 4.595 4.340 0.008 0.000 0.338 32 R C -0.321 176.108 176.300 0.216 0.000 1.087 32 R CA -0.397 55.804 56.100 0.169 0.000 0.948 32 R CB 0.215 30.593 30.300 0.130 0.000 1.099 32 R HN 0.712 nan 8.270 nan 0.000 0.483 33 T N -0.804 113.858 114.554 0.180 0.000 2.943 33 T HA 0.808 5.162 4.350 0.008 0.000 0.284 33 T C -0.161 174.653 174.700 0.189 0.000 1.015 33 T CA -0.902 61.337 62.100 0.233 0.000 1.042 33 T CB 2.089 71.060 68.868 0.171 0.000 1.055 33 T HN 0.486 nan 8.240 nan 0.000 0.500 34 A N 0.700 123.658 122.820 0.231 0.000 2.488 34 A HA 0.799 5.124 4.320 0.008 0.000 0.295 34 A C -0.069 177.636 177.584 0.202 0.000 1.045 34 A CA -0.604 51.533 52.037 0.168 0.000 0.703 34 A CB 1.327 20.393 19.000 0.110 0.000 1.271 34 A HN 1.346 nan 8.150 nan 0.000 0.400 35 G N -0.035 108.872 108.800 0.178 0.000 2.389 35 G HA2 0.570 4.534 3.960 0.008 0.000 0.328 35 G HA3 0.570 4.534 3.960 0.008 0.000 0.328 35 G C -1.474 173.563 174.900 0.227 0.000 1.133 35 G CA -0.385 44.829 45.100 0.189 0.000 0.891 35 G HN 0.945 nan 8.290 nan 0.000 0.485 36 Y N 0.828 121.161 120.300 0.056 0.000 2.354 36 Y HA 0.571 5.126 4.550 0.009 0.000 0.330 36 Y C -0.506 175.422 175.900 0.046 0.000 1.011 36 Y CA -1.731 56.397 58.100 0.046 0.000 1.099 36 Y CB 2.427 40.944 38.460 0.094 0.000 1.179 36 Y HN 0.447 nan 8.280 nan 0.000 0.442 37 K N 9.077 129.330 120.400 -0.246 0.000 2.562 37 K HA 0.465 4.790 4.320 0.008 0.000 0.206 37 K C -2.353 174.011 176.600 -0.393 0.000 1.033 37 K CA -2.261 53.884 56.287 -0.237 0.000 1.029 37 K CB 0.947 33.388 32.500 -0.099 0.000 1.393 37 K HN 0.268 nan 8.250 nan 0.000 0.539 38 P HA -0.160 nan 4.420 nan 0.000 0.215 38 P C -0.135 177.094 177.300 -0.119 0.000 1.153 38 P CA 0.712 63.461 63.100 -0.584 0.000 0.853 38 P CB 0.272 31.577 31.700 -0.659 0.000 0.788 39 V N -0.291 119.620 119.914 -0.006 0.000 2.540 39 V HA 0.687 4.812 4.120 0.008 0.000 0.302 39 V C -0.180 176.013 176.094 0.165 0.000 1.035 39 V CA -0.795 61.568 62.300 0.105 0.000 0.873 39 V CB 1.594 33.404 31.823 -0.022 0.000 0.992 39 V HN 0.159 nan 8.190 nan 0.000 0.428 40 A N 3.577 126.519 122.820 0.204 0.000 2.486 40 A HA 0.938 5.263 4.320 0.008 0.000 0.300 40 A C -0.433 177.313 177.584 0.270 0.000 1.048 40 A CA -0.397 51.753 52.037 0.189 0.000 0.696 40 A CB 2.108 21.186 19.000 0.131 0.000 1.278 40 A HN 1.105 nan 8.150 nan 0.000 0.405 41 S N 0.443 116.272 115.700 0.215 0.000 2.536 41 S HA 0.822 5.297 4.470 0.008 0.000 0.287 41 S C 0.073 174.755 174.600 0.136 0.000 1.101 41 S CA -0.159 58.169 58.200 0.214 0.000 0.950 41 S CB 1.439 64.730 63.200 0.151 0.000 1.056 41 S HN 2.677 nan 8.310 nan 0.000 0.481 42 G N 1.442 110.317 108.800 0.124 0.000 2.980 42 G HA2 0.135 4.100 3.960 0.008 0.000 0.255 42 G HA3 0.135 4.100 3.960 0.008 0.000 0.255 42 G C -0.434 174.514 174.900 0.080 0.000 1.020 42 G CA -0.339 44.812 45.100 0.084 0.000 1.230 42 G HN 1.077 nan 8.290 nan 0.000 0.580 43 S N 0.081 115.825 115.700 0.074 0.000 2.564 43 S HA 0.771 5.245 4.470 0.008 0.000 0.274 43 S C -0.565 174.053 174.600 0.029 0.000 1.124 43 S CA -0.926 57.308 58.200 0.056 0.000 0.869 43 S CB 2.276 65.516 63.200 0.066 0.000 1.105 43 S HN 0.521 nan 8.310 nan 0.000 0.472 44 E N 1.619 121.823 120.200 0.006 0.000 2.212 44 E HA 0.403 4.758 4.350 0.008 0.000 0.270 44 E C -0.511 176.070 176.600 -0.031 0.000 0.956 44 E CA -0.959 55.437 56.400 -0.007 0.000 0.825 44 E CB 0.856 30.551 29.700 -0.008 0.000 1.167 44 E HN 0.557 nan 8.360 nan 0.000 0.400 45 K N -0.047 120.338 120.400 -0.025 0.000 2.237 45 K HA 0.514 4.838 4.320 0.008 0.000 0.270 45 K C -0.195 176.376 176.600 -0.049 0.000 1.015 45 K CA -0.529 55.736 56.287 -0.036 0.000 0.949 45 K CB 0.756 33.242 32.500 -0.022 0.000 0.976 45 K HN 0.564 nan 8.250 nan 0.000 0.472 46 T N -1.623 112.893 114.554 -0.063 0.000 2.816 46 T HA 0.334 4.689 4.350 0.008 0.000 0.299 46 T C -2.228 172.438 174.700 -0.057 0.000 1.230 46 T CA -1.647 60.414 62.100 -0.065 0.000 1.007 46 T CB 1.451 70.263 68.868 -0.093 0.000 1.289 46 T HN 0.349 nan 8.240 nan 0.000 0.508 47 P HA 0.028 nan 4.420 nan 0.000 0.220 47 P C 1.102 178.376 177.300 -0.044 0.000 1.148 47 P CA 0.789 63.866 63.100 -0.038 0.000 0.803 47 P CB 0.144 31.826 31.700 -0.030 0.000 0.782 48 E N -0.709 119.455 120.200 -0.061 0.000 2.435 48 E HA 0.209 4.563 4.350 0.008 0.000 0.195 48 E C 1.267 177.822 176.600 -0.074 0.000 1.029 48 E CA 0.749 57.111 56.400 -0.064 0.000 0.865 48 E CB -0.011 29.639 29.700 -0.084 0.000 0.833 48 E HN 0.222 nan 8.360 nan 0.000 0.510 49 G N 0.607 109.358 108.800 -0.083 0.000 2.343 49 G HA2 -0.132 3.833 3.960 0.008 0.000 0.562 49 G HA3 -0.132 3.833 3.960 0.008 0.000 0.562 49 G C -0.892 173.938 174.900 -0.117 0.000 1.269 49 G CA -0.885 44.166 45.100 -0.082 0.000 1.011 49 G HN 0.057 nan 8.290 nan 0.000 0.498 50 L N 0.578 121.741 121.223 -0.099 0.000 2.456 50 L HA 0.458 4.802 4.340 0.008 0.000 0.272 50 L C 0.639 177.397 176.870 -0.186 0.000 1.189 50 L CA -0.223 54.558 54.840 -0.099 0.000 0.846 50 L CB 0.372 42.401 42.059 -0.050 0.000 1.111 50 L HN 0.418 nan 8.230 nan 0.000 0.475 51 R N 2.371 122.762 120.500 -0.182 0.000 2.513 51 R HA 0.300 4.644 4.340 0.008 0.000 0.301 51 R C -0.936 175.344 176.300 -0.033 0.000 0.968 51 R CA -0.935 54.998 56.100 -0.278 0.000 0.872 51 R CB 1.531 31.624 30.300 -0.345 0.000 1.177 51 R HN 0.530 nan 8.270 nan 0.000 0.444 52 N N -0.279 118.502 118.700 0.134 0.000 2.498 52 N HA 0.019 4.764 4.740 0.008 0.000 0.287 52 N C 1.123 176.716 175.510 0.138 0.000 1.097 52 N CA -0.081 53.055 53.050 0.144 0.000 0.973 52 N CB 1.260 39.853 38.487 0.178 0.000 1.153 52 N HN 0.499 nan 8.380 nan 0.000 0.472 53 S N 1.995 117.748 115.700 0.090 0.000 2.402 53 S HA -0.129 4.345 4.470 0.008 0.000 0.229 53 S C 0.912 175.561 174.600 0.081 0.000 1.021 53 S CA 1.025 59.270 58.200 0.076 0.000 0.974 53 S CB -0.225 63.005 63.200 0.051 0.000 0.800 53 S HN 0.641 nan 8.310 nan 0.000 0.484 54 D N 2.597 123.043 120.400 0.077 0.000 2.097 54 D HA 0.107 4.751 4.640 0.008 0.000 0.197 54 D C 2.355 178.696 176.300 0.067 0.000 0.984 54 D CA 1.514 55.550 54.000 0.060 0.000 0.826 54 D CB -0.850 39.976 40.800 0.044 0.000 0.973 54 D HN 0.545 nan 8.370 nan 0.000 0.460 55 A N 0.693 123.567 122.820 0.089 0.000 1.908 55 A HA -0.137 4.188 4.320 0.008 0.000 0.218 55 A C 2.350 180.012 177.584 0.131 0.000 1.181 55 A CA 0.985 53.060 52.037 0.063 0.000 0.627 55 A CB -0.836 18.178 19.000 0.022 0.000 0.818 55 A HN 0.210 nan 8.150 nan 0.000 0.445 56 L N -0.944 120.409 121.223 0.216 0.000 2.046 56 L HA -0.211 4.134 4.340 0.008 0.000 0.208 56 L C 3.104 180.039 176.870 0.108 0.000 1.077 56 L CA 1.076 56.026 54.840 0.184 0.000 0.747 56 L CB -0.549 41.595 42.059 0.142 0.000 0.896 56 L HN 0.463 nan 8.230 nan 0.000 0.432 57 A N 0.031 122.900 122.820 0.082 0.000 1.898 57 A HA -0.142 4.182 4.320 0.008 0.000 0.216 57 A C 2.229 179.849 177.584 0.060 0.000 1.181 57 A CA 1.243 53.317 52.037 0.060 0.000 0.620 57 A CB -0.588 18.441 19.000 0.049 0.000 0.819 57 A HN 0.354 nan 8.150 nan 0.000 0.442 58 L N -0.888 120.372 121.223 0.063 0.000 2.093 58 L HA -0.226 4.119 4.340 0.008 0.000 0.208 58 L C 2.894 179.807 176.870 0.072 0.000 1.085 58 L CA 1.774 56.654 54.840 0.068 0.000 0.755 58 L CB -0.581 41.514 42.059 0.062 0.000 0.904 58 L HN 0.617 nan 8.230 nan 0.000 0.435 59 Q N 0.496 120.338 119.800 0.070 0.000 2.050 59 Q HA -0.208 4.137 4.340 0.008 0.000 0.202 59 Q C 2.372 178.413 176.000 0.069 0.000 0.980 59 Q CA 1.526 57.373 55.803 0.073 0.000 0.840 59 Q CB 0.078 28.874 28.738 0.098 0.000 0.898 59 Q HN 0.404 nan 8.270 nan 0.000 0.424 60 R N 0.006 120.546 120.500 0.066 0.000 2.120 60 R HA -0.034 4.311 4.340 0.008 0.000 0.234 60 R C 1.575 177.901 176.300 0.043 0.000 1.123 60 R CA 1.164 57.295 56.100 0.052 0.000 0.975 60 R CB -0.153 30.174 30.300 0.045 0.000 0.866 60 R HN 0.352 nan 8.270 nan 0.000 0.446 61 N N 0.485 119.213 118.700 0.048 0.000 2.398 61 N HA 0.035 4.780 4.740 0.008 0.000 0.188 61 N C -0.346 175.193 175.510 0.049 0.000 1.122 61 N CA 0.210 53.284 53.050 0.041 0.000 0.866 61 N CB 0.547 39.060 38.487 0.042 0.000 0.970 61 N HN 0.009 nan 8.380 nan 0.000 0.462 62 S N -0.041 115.696 115.700 0.061 0.000 2.565 62 S HA 0.080 4.554 4.470 0.008 0.000 0.274 62 S C 1.469 176.102 174.600 0.055 0.000 1.309 62 S CA -0.628 57.616 58.200 0.073 0.000 1.043 62 S CB 1.686 64.936 63.200 0.084 0.000 0.939 62 S HN 0.341 nan 8.310 nan 0.000 0.504 63 S N 2.723 118.456 115.700 0.056 0.000 2.436 63 S HA 0.088 4.563 4.470 0.008 0.000 0.228 63 S C 0.524 175.150 174.600 0.043 0.000 1.014 63 S CA 0.288 58.511 58.200 0.039 0.000 0.950 63 S CB -0.448 62.773 63.200 0.036 0.000 0.784 63 S HN 0.552 nan 8.310 nan 0.000 0.504 64 L N 1.653 122.910 121.223 0.055 0.000 2.399 64 L HA 0.346 4.691 4.340 0.008 0.000 0.266 64 L C 0.537 177.434 176.870 0.045 0.000 1.114 64 L CA -0.523 54.347 54.840 0.049 0.000 0.804 64 L CB 0.755 42.848 42.059 0.056 0.000 1.146 64 L HN 0.208 nan 8.230 nan 0.000 0.451 65 Q N 3.382 123.205 119.800 0.038 0.000 2.361 65 Q HA 0.401 4.746 4.340 0.008 0.000 0.250 65 Q C -1.129 174.895 176.000 0.040 0.000 1.023 65 Q CA -0.107 55.719 55.803 0.038 0.000 0.915 65 Q CB 0.874 29.631 28.738 0.031 0.000 1.238 65 Q HN 0.438 nan 8.270 nan 0.000 0.451 66 L N 2.136 123.387 121.223 0.047 0.000 2.334 66 L HA 0.425 4.770 4.340 0.008 0.000 0.273 66 L C 0.057 176.958 176.870 0.052 0.000 1.013 66 L CA -0.991 53.875 54.840 0.044 0.000 0.816 66 L CB 1.648 43.734 42.059 0.044 0.000 1.278 66 L HN 0.409 nan 8.230 nan 0.000 0.431 67 D N 0.282 120.710 120.400 0.047 0.000 2.341 67 D HA -0.025 4.620 4.640 0.008 0.000 0.245 67 D C 0.512 176.860 176.300 0.080 0.000 1.106 67 D CA -0.017 54.024 54.000 0.069 0.000 0.905 67 D CB 1.401 42.234 40.800 0.055 0.000 1.202 67 D HN 0.452 nan 8.370 nan 0.000 0.426 68 Y N 2.202 122.514 120.300 0.021 0.000 2.081 68 Y HA -0.315 4.239 4.550 0.008 0.000 0.280 68 Y C 2.239 178.153 175.900 0.023 0.000 1.163 68 Y CA 2.446 60.559 58.100 0.022 0.000 1.135 68 Y CB -0.234 38.231 38.460 0.007 0.000 0.970 68 Y HN 0.514 nan 8.280 nan 0.000 0.498 69 A N -1.293 121.571 122.820 0.074 0.000 2.076 69 A HA -0.182 4.143 4.320 0.008 0.000 0.220 69 A C 2.160 179.710 177.584 -0.056 0.000 1.160 69 A CA 2.122 54.154 52.037 -0.009 0.000 0.653 69 A CB -1.130 17.891 19.000 0.035 0.000 0.801 69 A HN 0.540 nan 8.150 nan 0.000 0.455 70 T N -0.877 113.660 114.554 -0.030 0.000 2.985 70 T HA -0.016 4.339 4.350 0.008 0.000 0.266 70 T C 1.771 176.512 174.700 0.068 0.000 1.076 70 T CA 1.298 63.403 62.100 0.008 0.000 1.135 70 T CB -0.089 68.780 68.868 0.001 0.000 0.890 70 T HN 0.192 nan 8.240 nan 0.000 0.480 71 V N 1.464 121.356 119.914 -0.036 0.000 2.488 71 V HA 0.108 4.233 4.120 0.008 0.000 0.246 71 V C 0.931 176.967 176.094 -0.097 0.000 1.046 71 V CA 0.899 63.196 62.300 -0.006 0.000 1.053 71 V CB -0.309 31.425 31.823 -0.148 0.000 0.679 71 V HN 0.422 nan 8.190 nan 0.000 0.458 72 N N -0.320 118.178 118.700 -0.337 0.000 2.675 72 N HA 0.278 5.022 4.740 0.008 0.000 0.254 72 N C -2.215 173.167 175.510 -0.212 0.000 1.224 72 N CA -1.441 51.416 53.050 -0.322 0.000 0.777 72 N CB 1.788 40.014 38.487 -0.437 0.000 1.256 72 N HN -0.060 nan 8.380 nan 0.000 0.531 73 P HA -0.021 nan 4.420 nan 0.000 0.218 73 P C -0.599 176.486 177.300 -0.358 0.000 1.149 73 P CA 1.258 64.207 63.100 -0.252 0.000 0.817 73 P CB 0.069 31.584 31.700 -0.308 0.000 0.785 74 Y N -0.523 119.699 120.300 -0.129 0.000 2.356 74 Y HA 0.391 4.945 4.550 0.008 0.000 0.334 74 Y C 0.178 175.918 175.900 -0.266 0.000 0.958 74 Y CA -0.486 57.483 58.100 -0.218 0.000 1.196 74 Y CB 0.736 39.136 38.460 -0.101 0.000 1.137 74 Y HN -0.327 nan 8.280 nan 0.000 0.485 75 T N 4.735 119.121 114.554 -0.280 0.000 2.809 75 T HA 0.562 4.917 4.350 0.008 0.000 0.284 75 T C -0.903 173.533 174.700 -0.441 0.000 0.992 75 T CA -0.622 61.363 62.100 -0.191 0.000 0.957 75 T CB 0.304 69.166 68.868 -0.009 0.000 0.942 75 T HN 0.152 nan 8.240 nan 0.000 0.439 76 F N 0.927 120.925 119.950 0.080 0.000 2.508 76 F HA 0.628 5.159 4.527 0.007 0.000 0.325 76 F C 1.210 177.034 175.800 0.039 0.000 1.090 76 F CA -1.270 56.760 58.000 0.051 0.000 0.945 76 F CB 1.446 40.467 39.000 0.034 0.000 1.156 76 F HN 0.653 nan 8.300 nan 0.000 0.463 77 A N 1.225 124.161 122.820 0.194 0.000 1.872 77 A HA -0.070 4.255 4.320 0.008 0.000 0.214 77 A C 0.940 178.588 177.584 0.105 0.000 1.187 77 A CA 0.653 52.758 52.037 0.112 0.000 0.614 77 A CB -0.510 18.535 19.000 0.074 0.000 0.826 77 A HN 0.749 nan 8.150 nan 0.000 0.442 78 E N 1.392 121.656 120.200 0.107 0.000 2.344 78 E HA 0.144 4.499 4.350 0.008 0.000 0.270 78 E C -2.331 174.304 176.600 0.058 0.000 1.021 78 E CA -2.120 54.316 56.400 0.061 0.000 0.887 78 E CB 0.731 30.450 29.700 0.032 0.000 0.997 78 E HN 0.179 nan 8.360 nan 0.000 0.429 79 P HA 0.059 nan 4.420 nan 0.000 0.231 79 P C -0.764 176.551 177.300 0.024 0.000 1.811 79 P CA 0.038 63.164 63.100 0.044 0.000 1.051 79 P CB 0.489 32.214 31.700 0.042 0.000 1.951 80 T N -0.143 114.415 114.554 0.006 0.000 2.742 80 T HA 0.348 4.703 4.350 0.008 0.000 0.282 80 T C -0.509 174.178 174.700 -0.021 0.000 1.025 80 T CA -0.537 61.553 62.100 -0.017 0.000 1.020 80 T CB 1.243 70.080 68.868 -0.052 0.000 1.317 80 T HN -0.001 nan 8.240 nan 0.000 0.538 81 S N 1.409 117.096 115.700 -0.022 0.000 2.549 81 S HA 0.220 4.694 4.470 0.008 0.000 0.286 81 S C -1.630 172.935 174.600 -0.059 0.000 1.314 81 S CA -0.972 57.248 58.200 0.035 0.000 1.062 81 S CB 0.567 63.866 63.200 0.165 0.000 0.865 81 S HN 0.473 nan 8.310 nan 0.000 0.498 82 P HA -0.200 nan 4.420 nan 0.000 0.216 82 P C 1.351 178.497 177.300 -0.256 0.000 1.153 82 P CA 1.477 64.459 63.100 -0.197 0.000 0.858 82 P CB -0.169 31.478 31.700 -0.088 0.000 0.789 83 H N -0.780 118.166 119.070 -0.206 0.000 2.387 83 H HA -0.049 4.511 4.556 0.008 0.000 0.299 83 H C 1.872 177.090 175.328 -0.184 0.000 1.090 83 H CA 1.172 57.111 56.048 -0.183 0.000 1.332 83 H CB -1.409 28.289 29.762 -0.108 0.000 1.386 83 H HN 0.163 nan 8.280 nan 0.000 0.516 84 I N 0.261 120.373 120.570 -0.763 0.000 2.163 84 I HA -0.204 3.971 4.170 0.008 0.000 0.240 84 I C 2.664 178.568 176.117 -0.354 0.000 1.081 84 I CA 1.194 62.140 61.300 -0.590 0.000 1.353 84 I CB -0.200 37.488 38.000 -0.520 0.000 1.054 84 I HN 0.168 nan 8.210 nan 0.000 0.407 85 I N 0.074 120.422 120.570 -0.370 0.000 2.439 85 I HA -0.243 3.931 4.170 0.008 0.000 0.251 85 I C 2.662 178.516 176.117 -0.437 0.000 1.139 85 I CA 1.349 62.443 61.300 -0.344 0.000 1.438 85 I CB -0.287 37.522 38.000 -0.318 0.000 1.085 85 I HN 0.147 nan 8.210 nan 0.000 0.427 86 S N 0.395 115.712 115.700 -0.639 0.000 2.368 86 S HA -0.161 4.314 4.470 0.008 0.000 0.225 86 S C 2.296 176.807 174.600 -0.148 0.000 1.030 86 S CA 1.399 59.342 58.200 -0.428 0.000 0.999 86 S CB -0.564 62.407 63.200 -0.381 0.000 0.844 86 S HN 0.569 nan 8.310 nan 0.000 0.459 87 A N 0.585 123.312 122.820 -0.155 0.000 1.898 87 A HA -0.043 4.281 4.320 0.008 0.000 0.216 87 A C 2.155 179.702 177.584 -0.063 0.000 1.181 87 A CA 1.792 53.778 52.037 -0.084 0.000 0.620 87 A CB -1.023 17.927 19.000 -0.084 0.000 0.819 87 A HN 0.637 nan 8.150 nan 0.000 0.442 88 Q N 0.144 119.892 119.800 -0.087 0.000 2.084 88 Q HA -0.155 4.189 4.340 0.008 0.000 0.202 88 Q C 1.557 177.550 176.000 -0.011 0.000 0.978 88 Q CA 2.090 57.862 55.803 -0.052 0.000 0.844 88 Q CB -0.215 28.484 28.738 -0.065 0.000 0.898 88 Q HN 0.752 nan 8.270 nan 0.000 0.426 89 E N -1.398 118.810 120.200 0.013 0.000 2.489 89 E HA 0.144 4.499 4.350 0.008 0.000 0.193 89 E C 0.320 176.965 176.600 0.075 0.000 1.057 89 E CA 0.286 56.728 56.400 0.070 0.000 0.866 89 E CB 0.267 30.060 29.700 0.156 0.000 0.916 89 E HN 0.524 nan 8.360 nan 0.000 0.500 90 G N 2.729 111.559 108.800 0.050 0.000 2.273 90 G HA2 -0.342 3.623 3.960 0.008 0.000 0.280 90 G HA3 -0.342 3.623 3.960 0.008 0.000 0.280 90 G C 0.124 175.074 174.900 0.082 0.000 1.047 90 G CA 0.455 45.584 45.100 0.048 0.000 0.869 90 G HN 0.220 nan 8.290 nan 0.000 0.502 91 R N 0.659 121.239 120.500 0.133 0.000 2.443 91 R HA 0.402 4.747 4.340 0.008 0.000 0.287 91 R C -2.383 174.029 176.300 0.187 0.000 1.425 91 R CA -1.915 54.302 56.100 0.194 0.000 1.300 91 R CB 1.542 32.019 30.300 0.294 0.000 1.129 91 R HN 0.154 nan 8.270 nan 0.000 0.577 92 P HA 0.022 nan 4.420 nan 0.000 0.268 92 P C -0.303 176.973 177.300 -0.039 0.000 1.205 92 P CA 0.216 63.328 63.100 0.019 0.000 0.771 92 P CB 0.947 32.652 31.700 0.008 0.000 0.858 93 I N 2.084 122.518 120.570 -0.226 0.000 2.315 93 I HA 0.195 4.370 4.170 0.008 0.000 0.291 93 I C 0.794 176.730 176.117 -0.301 0.000 1.006 93 I CA -0.366 60.588 61.300 -0.578 0.000 1.265 93 I CB 0.771 38.414 38.000 -0.594 0.000 1.387 93 I HN 0.287 nan 8.210 nan 0.000 0.475 94 E N 4.704 124.820 120.200 -0.140 0.000 2.158 94 E HA 0.219 4.574 4.350 0.008 0.000 0.271 94 E C 0.660 177.238 176.600 -0.037 0.000 0.911 94 E CA -0.300 56.062 56.400 -0.064 0.000 0.767 94 E CB 1.788 31.516 29.700 0.047 0.000 1.120 94 E HN 0.483 nan 8.360 nan 0.000 0.405 95 S N 3.954 119.577 115.700 -0.128 0.000 2.372 95 S HA -0.191 4.284 4.470 0.008 0.000 0.227 95 S C 1.542 176.265 174.600 0.204 0.000 1.044 95 S CA 1.561 59.805 58.200 0.073 0.000 1.050 95 S CB -0.200 63.002 63.200 0.003 0.000 0.901 95 S HN 0.599 nan 8.310 nan 0.000 0.447 96 L N 1.243 122.532 121.223 0.110 0.000 2.079 96 L HA -0.033 4.311 4.340 0.008 0.000 0.210 96 L C 2.519 179.481 176.870 0.152 0.000 1.081 96 L CA 1.257 56.175 54.840 0.130 0.000 0.752 96 L CB -1.257 40.842 42.059 0.066 0.000 0.896 96 L HN 0.216 nan 8.230 nan 0.000 0.433 97 V N -0.967 119.033 119.914 0.143 0.000 2.358 97 V HA -0.287 3.837 4.120 0.008 0.000 0.246 97 V C 2.481 178.685 176.094 0.183 0.000 1.047 97 V CA 1.629 64.011 62.300 0.137 0.000 1.035 97 V CB -0.424 31.485 31.823 0.145 0.000 0.658 97 V HN 0.376 nan 8.190 nan 0.000 0.452 98 M N -0.349 119.373 119.600 0.204 0.000 2.108 98 M HA -0.173 4.312 4.480 0.008 0.000 0.261 98 M C 2.394 178.961 176.300 0.445 0.000 1.066 98 M CA 2.005 57.397 55.300 0.154 0.000 1.107 98 M CB -0.551 31.783 32.600 -0.444 0.000 1.356 98 M HN 0.263 nan 8.290 nan 0.000 0.406 99 S N 0.468 116.498 115.700 0.549 0.000 2.383 99 S HA -0.035 4.439 4.470 0.008 0.000 0.227 99 S C 2.139 176.896 174.600 0.262 0.000 1.026 99 S CA 1.198 59.710 58.200 0.521 0.000 0.981 99 S CB -0.370 63.069 63.200 0.400 0.000 0.818 99 S HN 0.555 nan 8.310 nan 0.000 0.472 100 A N 1.488 124.418 122.820 0.184 0.000 1.933 100 A HA 0.045 4.369 4.320 0.008 0.000 0.218 100 A C 2.297 179.908 177.584 0.045 0.000 1.175 100 A CA 1.740 53.832 52.037 0.090 0.000 0.628 100 A CB -1.345 17.696 19.000 0.067 0.000 0.814 100 A HN 0.518 nan 8.150 nan 0.000 0.444 101 G N -0.287 108.563 108.800 0.083 0.000 2.422 101 G HA2 -0.118 3.847 3.960 0.008 0.000 0.218 101 G HA3 -0.118 3.847 3.960 0.008 0.000 0.218 101 G C 1.455 176.118 174.900 -0.396 0.000 1.146 101 G CA 1.154 46.227 45.100 -0.045 0.000 0.769 101 G HN 0.462 nan 8.290 nan 0.000 0.547 102 L N 0.947 121.985 121.223 -0.309 0.000 2.017 102 L HA 0.013 4.357 4.340 0.008 0.000 0.208 102 L C 2.823 179.597 176.870 -0.159 0.000 1.073 102 L CA 1.559 56.210 54.840 -0.316 0.000 0.745 102 L CB -0.535 41.595 42.059 0.118 0.000 0.894 102 L HN 0.059 nan 8.230 nan 0.000 0.432 103 R N 0.069 120.534 120.500 -0.057 0.000 2.091 103 R HA -0.106 4.238 4.340 0.008 0.000 0.238 103 R C 2.198 178.463 176.300 -0.058 0.000 1.136 103 R CA 1.425 57.501 56.100 -0.039 0.000 0.959 103 R CB -1.435 28.861 30.300 -0.006 0.000 0.856 103 R HN 0.529 nan 8.270 nan 0.000 0.437 104 A N 1.612 124.388 122.820 -0.074 0.000 1.883 104 A HA -0.135 4.189 4.320 0.008 0.000 0.217 104 A C 2.452 179.992 177.584 -0.074 0.000 1.186 104 A CA 1.275 53.274 52.037 -0.064 0.000 0.624 104 A CB -0.663 18.299 19.000 -0.063 0.000 0.822 104 A HN 0.194 nan 8.150 nan 0.000 0.444 105 L N -0.790 120.354 121.223 -0.131 0.000 2.046 105 L HA -0.215 4.130 4.340 0.008 0.000 0.208 105 L C 2.474 179.317 176.870 -0.046 0.000 1.077 105 L CA 1.687 56.468 54.840 -0.098 0.000 0.747 105 L CB -0.628 41.336 42.059 -0.158 0.000 0.896 105 L HN 0.473 nan 8.230 nan 0.000 0.432 106 E N -0.352 119.816 120.200 -0.054 0.000 2.333 106 E HA -0.245 4.109 4.350 0.008 0.000 0.198 106 E C 2.123 178.720 176.600 -0.006 0.000 1.007 106 E CA 0.569 56.955 56.400 -0.024 0.000 0.845 106 E CB -0.039 29.641 29.700 -0.033 0.000 0.766 106 E HN 0.559 nan 8.360 nan 0.000 0.507 107 Q N 0.091 119.884 119.800 -0.011 0.000 2.170 107 Q HA -0.187 4.158 4.340 0.008 0.000 0.203 107 Q C 1.800 177.807 176.000 0.013 0.000 0.976 107 Q CA 1.222 57.025 55.803 -0.000 0.000 0.858 107 Q CB 0.087 28.823 28.738 -0.004 0.000 0.907 107 Q HN 0.374 nan 8.270 nan 0.000 0.433 108 Q N -1.319 118.491 119.800 0.017 0.000 2.431 108 Q HA 0.264 4.609 4.340 0.008 0.000 0.244 108 Q C -0.162 175.870 176.000 0.053 0.000 0.880 108 Q CA 0.014 55.836 55.803 0.031 0.000 0.954 108 Q CB 0.997 29.752 28.738 0.028 0.000 1.105 108 Q HN 0.117 nan 8.270 nan 0.000 0.558 109 A N 1.693 124.549 122.820 0.061 0.000 2.303 109 A HA 0.280 4.605 4.320 0.008 0.000 0.317 109 A C -0.313 177.345 177.584 0.122 0.000 1.149 109 A CA -0.477 51.623 52.037 0.105 0.000 0.822 109 A CB 0.494 19.562 19.000 0.114 0.000 1.131 109 A HN 0.234 nan 8.150 nan 0.000 0.493 110 D N -1.002 119.517 120.400 0.198 0.000 2.395 110 D HA 0.088 4.733 4.640 0.008 0.000 0.213 110 D C -0.448 176.016 176.300 0.274 0.000 1.110 110 D CA 0.014 54.147 54.000 0.221 0.000 0.835 110 D CB 0.007 40.963 40.800 0.259 0.000 0.965 110 D HN 0.471 nan 8.370 nan 0.000 0.505 111 W N 0.858 122.175 121.300 0.029 0.000 3.089 111 W HA 0.482 5.146 4.660 0.007 0.000 0.333 111 W C -2.037 174.479 176.519 -0.004 0.000 1.053 111 W CA -0.652 56.646 57.345 -0.079 0.000 1.257 111 W CB 1.354 30.651 29.460 -0.271 0.000 1.281 111 W HN -0.290 nan 8.180 nan 0.000 0.427 112 V N 7.065 126.888 119.914 -0.152 0.000 2.604 112 V HA 0.524 4.649 4.120 0.008 0.000 0.305 112 V C -0.693 175.294 176.094 -0.178 0.000 1.043 112 V CA -1.036 61.241 62.300 -0.038 0.000 0.888 112 V CB 1.764 33.566 31.823 -0.035 0.000 0.995 112 V HN 0.476 nan 8.190 nan 0.000 0.429 113 L N 5.398 126.648 121.223 0.044 0.000 2.341 113 L HA 0.775 5.119 4.340 0.008 0.000 0.278 113 L C -1.082 175.875 176.870 0.144 0.000 1.005 113 L CA -0.412 54.464 54.840 0.059 0.000 0.818 113 L CB 1.824 44.012 42.059 0.214 0.000 1.259 113 L HN 0.470 nan 8.230 nan 0.000 0.418 114 V N 4.629 124.625 119.914 0.137 0.000 2.357 114 V HA 0.360 4.485 4.120 0.008 0.000 0.284 114 V C -0.121 175.882 176.094 -0.152 0.000 1.018 114 V CA -0.582 61.826 62.300 0.181 0.000 0.841 114 V CB 1.402 33.520 31.823 0.492 0.000 0.991 114 V HN 0.775 nan 8.190 nan 0.000 0.437 115 E N 3.371 123.471 120.200 -0.167 0.000 2.227 115 E HA 0.564 4.919 4.350 0.008 0.000 0.282 115 E C 0.480 176.807 176.600 -0.456 0.000 1.015 115 E CA -0.296 55.904 56.400 -0.334 0.000 0.823 115 E CB 1.619 31.224 29.700 -0.158 0.000 1.081 115 E HN 0.797 nan 8.360 nan 0.000 0.396 116 G N 2.261 110.600 108.800 -0.769 0.000 2.535 116 G HA2 0.514 4.479 3.960 0.008 0.000 0.282 116 G HA3 0.514 4.479 3.960 0.008 0.000 0.282 116 G C -0.948 173.745 174.900 -0.345 0.000 1.350 116 G CA -0.121 44.495 45.100 -0.805 0.000 1.039 116 G HN 0.598 nan 8.290 nan 0.000 0.509 117 A N -1.287 121.409 122.820 -0.206 0.000 2.330 117 A HA 0.797 5.121 4.320 0.008 0.000 0.313 117 A C 0.755 178.383 177.584 0.073 0.000 1.124 117 A CA 0.674 52.759 52.037 0.081 0.000 0.774 117 A CB 0.640 19.810 19.000 0.283 0.000 1.198 117 A HN 2.578 nan 8.150 nan 0.000 0.465 118 G N 1.655 110.485 108.800 0.049 0.000 2.552 118 G HA2 0.209 4.173 3.960 0.008 0.000 0.265 118 G HA3 0.209 4.173 3.960 0.008 0.000 0.265 118 G C 0.744 175.670 174.900 0.042 0.000 1.234 118 G CA 0.232 45.364 45.100 0.053 0.000 0.944 118 G HN 2.002 nan 8.290 nan 0.000 0.568 119 G N -2.174 106.665 108.800 0.065 0.000 2.531 119 G HA2 0.422 4.387 3.960 0.008 0.000 0.281 119 G HA3 0.422 4.387 3.960 0.008 0.000 0.281 119 G C 0.949 175.936 174.900 0.145 0.000 1.382 119 G CA 0.620 45.776 45.100 0.093 0.000 1.045 119 G HN 0.989 nan 8.290 nan 0.000 0.533 120 W N -0.692 120.573 121.300 -0.058 0.000 2.335 120 W HA -0.073 4.591 4.660 0.007 0.000 0.311 120 W C 1.024 177.472 176.519 -0.118 0.000 1.213 120 W CA 0.831 58.087 57.345 -0.149 0.000 1.274 120 W CB -0.086 29.162 29.460 -0.355 0.000 1.148 120 W HN 0.233 nan 8.180 nan 0.000 0.498 121 F N 1.458 121.422 119.950 0.022 0.000 2.663 121 F HA 0.140 4.671 4.527 0.007 0.000 0.299 121 F C 0.791 176.540 175.800 -0.084 0.000 1.143 121 F CA 0.206 58.142 58.000 -0.107 0.000 1.387 121 F CB -0.924 38.084 39.000 0.012 0.000 1.019 121 F HN -0.444 nan 8.300 nan 0.000 0.523 122 T N 3.646 118.276 114.554 0.127 0.000 2.831 122 T HA 0.032 4.387 4.350 0.008 0.000 0.291 122 T C -2.308 172.414 174.700 0.036 0.000 0.981 122 T CA -0.666 61.500 62.100 0.110 0.000 1.174 122 T CB 0.270 69.247 68.868 0.182 0.000 0.929 122 T HN -0.099 nan 8.240 nan 0.000 0.532 123 P HA 0.222 nan 4.420 nan 0.000 0.271 123 P C 0.354 177.593 177.300 -0.103 0.000 1.216 123 P CA -0.212 62.757 63.100 -0.219 0.000 0.776 123 P CB 0.648 31.933 31.700 -0.692 0.000 0.881 124 L N 0.679 121.841 121.223 -0.102 0.000 2.537 124 L HA 0.163 4.508 4.340 0.008 0.000 0.224 124 L C 1.142 178.008 176.870 -0.006 0.000 1.065 124 L CA 0.532 55.325 54.840 -0.080 0.000 0.860 124 L CB -0.001 41.980 42.059 -0.130 0.000 1.086 124 L HN 0.455 nan 8.230 nan 0.000 0.482 125 S N -2.719 113.004 115.700 0.038 0.000 2.794 125 S HA 0.299 4.774 4.470 0.008 0.000 0.299 125 S C -0.149 174.466 174.600 0.024 0.000 1.179 125 S CA -0.656 57.575 58.200 0.051 0.000 0.838 125 S CB 1.481 64.701 63.200 0.033 0.000 1.206 125 S HN -0.090 nan 8.310 nan 0.000 0.523 126 D N 0.937 121.365 120.400 0.046 0.000 2.371 126 D HA 0.110 4.755 4.640 0.008 0.000 0.221 126 D C 1.344 177.639 176.300 -0.008 0.000 0.986 126 D CA 1.616 55.628 54.000 0.019 0.000 0.899 126 D CB -0.004 40.821 40.800 0.041 0.000 0.902 126 D HN 0.754 nan 8.370 nan 0.000 0.530 127 T N -3.531 111.038 114.554 0.025 0.000 3.144 127 T HA 0.244 4.599 4.350 0.008 0.000 0.290 127 T C -0.118 174.664 174.700 0.137 0.000 0.966 127 T CA -0.646 61.482 62.100 0.047 0.000 0.907 127 T CB -0.215 68.681 68.868 0.046 0.000 1.152 127 T HN -0.063 nan 8.240 nan 0.000 0.532 128 F N 2.705 122.606 119.950 -0.083 0.000 2.588 128 F HA 0.600 5.132 4.527 0.008 0.000 0.314 128 F C -0.374 175.365 175.800 -0.101 0.000 1.134 128 F CA -0.481 57.475 58.000 -0.074 0.000 0.961 128 F CB 1.977 40.936 39.000 -0.068 0.000 1.239 128 F HN 0.226 nan 8.300 nan 0.000 0.448 129 T N 1.682 115.961 114.554 -0.458 0.000 2.949 129 T HA 0.347 4.702 4.350 0.008 0.000 0.287 129 T C 0.701 175.092 174.700 -0.515 0.000 1.034 129 T CA -0.380 61.511 62.100 -0.349 0.000 1.018 129 T CB 1.087 69.863 68.868 -0.153 0.000 1.135 129 T HN 0.461 nan 8.240 nan 0.000 0.532 130 F N 1.272 120.994 119.950 -0.382 0.000 2.161 130 F HA 0.068 4.599 4.527 0.008 0.000 0.300 130 F C 2.806 178.238 175.800 -0.613 0.000 1.089 130 F CA 1.441 59.217 58.000 -0.375 0.000 1.282 130 F CB -1.088 37.779 39.000 -0.222 0.000 1.010 130 F HN 0.808 nan 8.300 nan 0.000 0.485 131 A N -0.267 122.170 122.820 -0.638 0.000 1.940 131 A HA -0.228 4.097 4.320 0.008 0.000 0.219 131 A C 2.068 179.347 177.584 -0.508 0.000 1.176 131 A CA 2.066 53.465 52.037 -1.063 0.000 0.631 131 A CB -0.871 17.410 19.000 -1.198 0.000 0.814 131 A HN 0.357 nan 8.150 nan 0.000 0.446 132 D N -1.552 118.571 120.400 -0.462 0.000 2.117 132 D HA -0.183 4.462 4.640 0.008 0.000 0.197 132 D C 1.580 177.730 176.300 -0.251 0.000 0.987 132 D CA 1.368 55.120 54.000 -0.414 0.000 0.829 132 D CB -0.419 39.916 40.800 -0.774 0.000 0.961 132 D HN 0.776 nan 8.370 nan 0.000 0.460 133 W N 1.577 122.598 121.300 -0.466 0.000 2.381 133 W HA -0.172 4.493 4.660 0.008 0.000 0.301 133 W C 2.120 178.576 176.519 -0.105 0.000 1.205 133 W CA 1.049 58.346 57.345 -0.079 0.000 1.285 133 W CB -0.327 29.131 29.460 -0.004 0.000 1.133 133 W HN -0.248 nan 8.180 nan 0.000 0.521 134 V N 0.359 120.147 119.914 -0.211 0.000 2.407 134 V HA -0.338 3.787 4.120 0.008 0.000 0.248 134 V C 2.192 178.104 176.094 -0.302 0.000 1.055 134 V CA 2.425 64.453 62.300 -0.453 0.000 1.049 134 V CB -1.489 29.944 31.823 -0.650 0.000 0.662 134 V HN 0.201 nan 8.190 nan 0.000 0.455 135 T N -0.673 113.771 114.554 -0.183 0.000 2.746 135 T HA -0.244 4.110 4.350 0.008 0.000 0.267 135 T C 1.954 176.583 174.700 -0.118 0.000 1.039 135 T CA 1.585 63.637 62.100 -0.080 0.000 1.142 135 T CB -0.239 68.622 68.868 -0.012 0.000 0.866 135 T HN 0.526 nan 8.240 nan 0.000 0.444 136 Q N 0.373 120.085 119.800 -0.146 0.000 2.084 136 Q HA -0.097 4.248 4.340 0.008 0.000 0.202 136 Q C 2.275 178.137 176.000 -0.230 0.000 0.978 136 Q CA 0.998 56.720 55.803 -0.135 0.000 0.844 136 Q CB -0.008 28.690 28.738 -0.068 0.000 0.898 136 Q HN 0.421 nan 8.270 nan 0.000 0.426 137 E N 0.226 120.170 120.200 -0.426 0.000 2.427 137 E HA -0.074 4.280 4.350 0.008 0.000 0.196 137 E C 0.011 176.451 176.600 -0.267 0.000 1.028 137 E CA 0.229 56.370 56.400 -0.432 0.000 0.864 137 E CB 0.290 29.537 29.700 -0.756 0.000 0.813 137 E HN 0.256 nan 8.360 nan 0.000 0.514 138 Q N -0.183 119.494 119.800 -0.205 0.000 2.453 138 Q HA -0.211 4.134 4.340 0.008 0.000 0.294 138 Q C -0.335 175.593 176.000 -0.120 0.000 1.295 138 Q CA 0.633 56.362 55.803 -0.124 0.000 0.853 138 Q CB -2.327 26.356 28.738 -0.093 0.000 1.193 138 Q HN 0.345 nan 8.270 nan 0.000 0.461 139 L N 1.174 122.315 121.223 -0.137 0.000 2.349 139 L HA 0.275 4.620 4.340 0.008 0.000 0.275 139 L C -1.645 175.224 176.870 -0.002 0.000 1.115 139 L CA -1.785 53.005 54.840 -0.083 0.000 0.820 139 L CB 0.310 42.347 42.059 -0.036 0.000 1.135 139 L HN -0.094 nan 8.230 nan 0.000 0.445 140 P HA 0.104 nan 4.420 nan 0.000 0.271 140 P C -0.899 176.513 177.300 0.187 0.000 1.216 140 P CA -0.191 62.952 63.100 0.070 0.000 0.771 140 P CB 0.849 32.583 31.700 0.056 0.000 0.864 141 V N 4.836 124.854 119.914 0.174 0.000 2.513 141 V HA 0.402 4.527 4.120 0.008 0.000 0.299 141 V C 0.372 176.566 176.094 0.167 0.000 1.035 141 V CA -0.557 61.881 62.300 0.229 0.000 0.889 141 V CB 1.543 33.461 31.823 0.157 0.000 0.988 141 V HN 0.398 nan 8.190 nan 0.000 0.440 142 I N 4.921 125.592 120.570 0.168 0.000 2.378 142 I HA 0.375 4.550 4.170 0.008 0.000 0.291 142 I C -0.747 175.429 176.117 0.098 0.000 0.992 142 I CA -0.670 60.691 61.300 0.102 0.000 1.154 142 I CB 1.777 39.803 38.000 0.043 0.000 1.315 142 I HN 0.414 nan 8.210 nan 0.000 0.448 143 L N 8.696 129.989 121.223 0.116 0.000 2.264 143 L HA 0.462 4.807 4.340 0.008 0.000 0.289 143 L C -0.576 176.389 176.870 0.159 0.000 1.044 143 L CA -0.181 54.723 54.840 0.107 0.000 0.807 143 L CB 1.331 43.426 42.059 0.061 0.000 1.192 143 L HN 0.282 nan 8.230 nan 0.000 0.425 144 V N 6.227 126.209 119.914 0.113 0.000 2.432 144 V HA 0.377 4.501 4.120 0.008 0.000 0.275 144 V C -0.140 176.043 176.094 0.148 0.000 1.043 144 V CA -0.558 61.820 62.300 0.130 0.000 0.925 144 V CB 1.464 33.332 31.823 0.075 0.000 0.985 144 V HN 0.541 nan 8.190 nan 0.000 0.466 145 V N 4.323 124.369 119.914 0.220 0.000 2.334 145 V HA 0.535 4.659 4.120 0.008 0.000 0.281 145 V C 0.801 177.002 176.094 0.178 0.000 1.016 145 V CA -0.483 61.934 62.300 0.196 0.000 0.832 145 V CB 1.511 33.475 31.823 0.235 0.000 0.999 145 V HN 0.953 nan 8.190 nan 0.000 0.439 146 G N 3.858 112.738 108.800 0.132 0.000 2.351 146 G HA2 0.409 4.373 3.960 0.008 0.000 0.287 146 G HA3 0.409 4.373 3.960 0.008 0.000 0.287 146 G C -0.227 174.737 174.900 0.107 0.000 1.159 146 G CA -0.254 44.914 45.100 0.114 0.000 0.929 146 G HN 0.559 nan 8.290 nan 0.000 0.435 147 V N 4.522 124.500 119.914 0.107 0.000 2.381 147 V HA 0.319 4.443 4.120 0.008 0.000 0.257 147 V C 0.533 176.618 176.094 -0.015 0.000 1.057 147 V CA 0.312 62.655 62.300 0.073 0.000 1.013 147 V CB -0.759 31.119 31.823 0.091 0.000 1.069 147 V HN 0.955 nan 8.190 nan 0.000 0.484 148 K N 3.724 124.082 120.400 -0.070 0.000 2.615 148 K HA 0.522 4.847 4.320 0.008 0.000 0.291 148 K C -1.321 175.166 176.600 -0.188 0.000 1.017 148 K CA -1.253 54.949 56.287 -0.142 0.000 0.882 148 K CB 1.412 33.883 32.500 -0.048 0.000 1.522 148 K HN 0.211 nan 8.250 nan 0.000 0.412 149 L N 1.463 122.564 121.223 -0.203 0.000 2.540 149 L HA 0.207 4.551 4.340 0.008 0.000 0.276 149 L C 1.190 178.036 176.870 -0.040 0.000 1.212 149 L CA 2.713 57.479 54.840 -0.123 0.000 0.893 149 L CB 0.111 42.117 42.059 -0.089 0.000 1.138 149 L HN 1.039 nan 8.230 nan 0.000 0.491 150 G N 1.866 110.667 108.800 0.001 0.000 2.213 150 G HA2 -0.332 3.633 3.960 0.008 0.000 0.226 150 G HA3 -0.332 3.633 3.960 0.008 0.000 0.226 150 G C 1.018 175.801 174.900 -0.196 0.000 0.992 150 G CA 0.491 45.509 45.100 -0.137 0.000 0.632 150 G HN 1.120 nan 8.290 nan 0.000 0.511 151 C N 0.140 119.448 119.300 0.012 0.000 2.448 151 C HA 0.490 4.955 4.460 0.008 0.000 0.280 151 C C 2.532 177.525 174.990 0.004 0.000 1.398 151 C CA 0.978 60.026 59.018 0.051 0.000 1.774 151 C CB -1.263 26.544 27.740 0.113 0.000 1.888 151 C HN 0.496 nan 8.230 nan 0.000 0.519 152 I N 2.329 122.897 120.570 -0.003 0.000 2.163 152 I HA -0.164 4.011 4.170 0.008 0.000 0.240 152 I C 2.796 178.842 176.117 -0.118 0.000 1.081 152 I CA 2.246 63.476 61.300 -0.116 0.000 1.353 152 I CB -0.718 37.161 38.000 -0.202 0.000 1.054 152 I HN 0.430 nan 8.210 nan 0.000 0.407 153 N N 0.818 119.443 118.700 -0.125 0.000 2.036 153 N HA -0.261 4.484 4.740 0.008 0.000 0.195 153 N C 1.901 177.398 175.510 -0.021 0.000 1.037 153 N CA 2.016 55.002 53.050 -0.106 0.000 0.855 153 N CB -0.343 38.053 38.487 -0.152 0.000 1.033 153 N HN 0.422 nan 8.380 nan 0.000 0.423 154 H N -1.022 118.034 119.070 -0.024 0.000 2.353 154 H HA -0.001 4.559 4.556 0.007 0.000 0.300 154 H C 1.936 177.225 175.328 -0.066 0.000 1.090 154 H CA 0.952 56.986 56.048 -0.023 0.000 1.327 154 H CB -0.061 29.704 29.762 0.004 0.000 1.383 154 H HN 0.423 nan 8.280 nan 0.000 0.508 155 A N 0.960 123.793 122.820 0.022 0.000 1.902 155 A HA -0.175 4.150 4.320 0.008 0.000 0.217 155 A C 2.227 179.723 177.584 -0.146 0.000 1.181 155 A CA 1.387 53.364 52.037 -0.101 0.000 0.623 155 A CB -0.257 18.616 19.000 -0.212 0.000 0.818 155 A HN 0.201 nan 8.150 nan 0.000 0.443 156 M N -0.388 119.133 119.600 -0.131 0.000 2.132 156 M HA 0.000 4.485 4.480 0.008 0.000 0.263 156 M C 2.138 178.365 176.300 -0.121 0.000 1.065 156 M CA 1.139 56.355 55.300 -0.140 0.000 1.122 156 M CB -1.469 31.058 32.600 -0.121 0.000 1.365 156 M HN 0.386 nan 8.290 nan 0.000 0.411 157 L N -0.795 120.390 121.223 -0.064 0.000 2.017 157 L HA -0.235 4.110 4.340 0.008 0.000 0.208 157 L C 2.370 179.166 176.870 -0.123 0.000 1.073 157 L CA 1.450 56.262 54.840 -0.046 0.000 0.745 157 L CB -1.096 40.991 42.059 0.047 0.000 0.894 157 L HN 0.292 nan 8.230 nan 0.000 0.432 158 T N -0.263 114.206 114.554 -0.141 0.000 2.737 158 T HA -0.137 4.218 4.350 0.008 0.000 0.265 158 T C 2.020 176.487 174.700 -0.389 0.000 1.038 158 T CA 1.233 63.169 62.100 -0.273 0.000 1.144 158 T CB -0.292 68.459 68.868 -0.195 0.000 0.866 158 T HN 0.430 nan 8.240 nan 0.000 0.434 159 A N 1.284 123.926 122.820 -0.296 0.000 1.908 159 A HA -0.213 4.112 4.320 0.008 0.000 0.218 159 A C 2.291 179.676 177.584 -0.331 0.000 1.181 159 A CA 2.053 53.910 52.037 -0.300 0.000 0.627 159 A CB -0.831 18.026 19.000 -0.237 0.000 0.818 159 A HN 0.571 nan 8.150 nan 0.000 0.445 160 Q N -0.419 119.187 119.800 -0.323 0.000 2.050 160 Q HA -0.136 4.209 4.340 0.008 0.000 0.202 160 Q C 1.945 177.572 176.000 -0.622 0.000 0.980 160 Q CA 2.067 57.602 55.803 -0.447 0.000 0.840 160 Q CB -0.213 28.300 28.738 -0.375 0.000 0.898 160 Q HN 0.395 nan 8.270 nan 0.000 0.424 161 V N 0.767 120.418 119.914 -0.439 0.000 2.427 161 V HA -0.254 3.871 4.120 0.008 0.000 0.248 161 V C 2.192 178.075 176.094 -0.352 0.000 1.051 161 V CA 1.475 63.591 62.300 -0.308 0.000 1.048 161 V CB -0.415 31.297 31.823 -0.184 0.000 0.666 161 V HN 0.391 nan 8.190 nan 0.000 0.456 162 I N -0.430 119.784 120.570 -0.592 0.000 2.179 162 I HA -0.304 3.871 4.170 0.008 0.000 0.242 162 I C 2.680 178.647 176.117 -0.250 0.000 1.088 162 I CA 1.617 62.566 61.300 -0.585 0.000 1.357 162 I CB -0.352 37.212 38.000 -0.726 0.000 1.051 162 I HN 0.348 nan 8.210 nan 0.000 0.409 163 Q N -0.239 119.420 119.800 -0.234 0.000 2.084 163 Q HA -0.239 4.105 4.340 0.008 0.000 0.202 163 Q C 2.104 178.123 176.000 0.033 0.000 0.978 163 Q CA 1.642 57.383 55.803 -0.104 0.000 0.844 163 Q CB -0.288 28.380 28.738 -0.117 0.000 0.898 163 Q HN 0.667 nan 8.270 nan 0.000 0.426 164 H N -0.624 118.418 119.070 -0.047 0.000 2.456 164 H HA -0.027 4.534 4.556 0.008 0.000 0.296 164 H C 1.710 177.051 175.328 0.021 0.000 1.079 164 H CA 0.356 56.402 56.048 -0.003 0.000 1.322 164 H CB 0.183 29.958 29.762 0.021 0.000 1.388 164 H HN 0.263 nan 8.280 nan 0.000 0.538 165 A N 0.319 123.225 122.820 0.144 0.000 2.235 165 A HA 0.207 4.531 4.320 0.008 0.000 0.208 165 A C 2.003 179.634 177.584 0.078 0.000 1.172 165 A CA 0.849 52.964 52.037 0.129 0.000 0.786 165 A CB -0.341 18.765 19.000 0.178 0.000 0.804 165 A HN 0.548 nan 8.150 nan 0.000 0.479 166 G N -1.462 107.371 108.800 0.055 0.000 2.143 166 G HA2 -0.219 3.746 3.960 0.008 0.000 0.249 166 G HA3 -0.219 3.746 3.960 0.008 0.000 0.249 166 G C 0.111 175.019 174.900 0.013 0.000 0.981 166 G CA 0.417 45.535 45.100 0.031 0.000 0.665 166 G HN 0.439 nan 8.290 nan 0.000 0.528 167 L N 0.496 121.723 121.223 0.006 0.000 2.439 167 L HA 0.562 4.907 4.340 0.008 0.000 0.259 167 L C 0.754 177.610 176.870 -0.024 0.000 1.129 167 L CA -0.597 54.240 54.840 -0.005 0.000 0.803 167 L CB 1.208 43.273 42.059 0.009 0.000 1.161 167 L HN 0.075 nan 8.230 nan 0.000 0.462 168 T N 2.600 117.148 114.554 -0.010 0.000 2.743 168 T HA 0.281 4.636 4.350 0.008 0.000 0.293 168 T C -0.233 174.467 174.700 -0.000 0.000 0.945 168 T CA -0.334 61.764 62.100 -0.003 0.000 1.030 168 T CB 0.872 69.750 68.868 0.016 0.000 0.912 168 T HN 0.189 nan 8.240 nan 0.000 0.483 169 L N 4.471 125.683 121.223 -0.019 0.000 2.334 169 L HA 0.472 4.816 4.340 0.008 0.000 0.286 169 L C 1.276 178.173 176.870 0.045 0.000 1.108 169 L CA -0.041 54.793 54.840 -0.011 0.000 0.875 169 L CB -0.326 41.700 42.059 -0.056 0.000 1.246 169 L HN 0.782 nan 8.230 nan 0.000 0.439 170 A N 3.560 126.430 122.820 0.083 0.000 2.066 170 A HA 0.503 4.828 4.320 0.008 0.000 0.218 170 A C 1.066 178.702 177.584 0.086 0.000 1.157 170 A CA 1.039 53.139 52.037 0.106 0.000 0.670 170 A CB -0.516 18.596 19.000 0.185 0.000 0.804 170 A HN 0.876 nan 8.150 nan 0.000 0.453 171 G N -2.722 106.137 108.800 0.098 0.000 2.328 171 G HA2 0.427 4.392 3.960 0.008 0.000 0.295 171 G HA3 0.427 4.392 3.960 0.008 0.000 0.295 171 G C -1.253 173.769 174.900 0.204 0.000 1.413 171 G CA -0.233 44.936 45.100 0.116 0.000 0.817 171 G HN 0.874 nan 8.290 nan 0.000 0.546 172 W N -0.313 120.977 121.300 -0.016 0.000 3.033 172 W HA 0.777 5.441 4.660 0.007 0.000 0.336 172 W C -1.831 174.686 176.519 -0.004 0.000 1.173 172 W CA -1.524 55.813 57.345 -0.014 0.000 1.185 172 W CB 1.203 30.652 29.460 -0.018 0.000 1.425 172 W HN 0.609 nan 8.180 nan 0.000 0.536 173 V N 2.473 122.441 119.914 0.089 0.000 2.531 173 V HA 0.624 4.749 4.120 0.008 0.000 0.301 173 V C 0.189 176.317 176.094 0.057 0.000 1.034 173 V CA -0.852 61.394 62.300 -0.091 0.000 0.865 173 V CB 0.958 32.768 31.823 -0.021 0.000 0.995 173 V HN 0.761 nan 8.190 nan 0.000 0.424 174 A N 3.768 126.520 122.820 -0.114 0.000 2.328 174 A HA 0.704 5.028 4.320 0.008 0.000 0.284 174 A C -0.159 177.469 177.584 0.072 0.000 1.160 174 A CA -0.244 51.857 52.037 0.106 0.000 0.818 174 A CB 0.162 19.184 19.000 0.037 0.000 1.087 174 A HN 0.844 nan 8.150 nan 0.000 0.504 175 N N 1.756 120.528 118.700 0.120 0.000 2.399 175 N HA 0.324 5.068 4.740 0.008 0.000 0.280 175 N C -1.686 173.891 175.510 0.113 0.000 1.008 175 N CA -0.514 52.588 53.050 0.085 0.000 0.894 175 N CB 1.308 39.842 38.487 0.078 0.000 1.273 175 N HN 0.449 nan 8.380 nan 0.000 0.486 176 D N 3.299 123.766 120.400 0.112 0.000 2.470 176 D HA 0.036 4.681 4.640 0.008 0.000 0.226 176 D C 1.565 177.979 176.300 0.190 0.000 1.196 176 D CA -0.107 53.983 54.000 0.150 0.000 0.979 176 D CB 0.632 41.518 40.800 0.143 0.000 1.059 176 D HN 0.455 nan 8.370 nan 0.000 0.515 177 V N 0.616 120.622 119.914 0.152 0.000 2.809 177 V HA -0.028 4.096 4.120 0.008 0.000 0.256 177 V C 1.018 177.229 176.094 0.195 0.000 1.080 177 V CA 1.009 63.415 62.300 0.176 0.000 1.102 177 V CB -1.014 30.874 31.823 0.108 0.000 0.705 177 V HN 0.471 nan 8.190 nan 0.000 0.475 178 T N -3.991 110.571 114.554 0.014 0.000 2.887 178 T HA 0.670 5.025 4.350 0.008 0.000 0.292 178 T C -3.198 171.118 174.700 -0.640 0.000 1.087 178 T CA -2.166 59.735 62.100 -0.331 0.000 1.009 178 T CB 1.850 70.575 68.868 -0.238 0.000 1.203 178 T HN 0.065 nan 8.240 nan 0.000 0.518 179 P HA 0.276 nan 4.420 nan 0.000 0.269 179 P C -2.495 174.569 177.300 -0.393 0.000 1.217 179 P CA -0.803 61.761 63.100 -0.894 0.000 0.783 179 P CB -0.849 30.272 31.700 -0.964 0.000 0.898 180 P HA 0.153 nan 4.420 nan 0.000 0.264 180 P C 0.203 177.418 177.300 -0.143 0.000 1.193 180 P CA 0.659 63.644 63.100 -0.193 0.000 0.763 180 P CB 0.272 31.862 31.700 -0.185 0.000 0.810 181 G N 1.701 110.452 108.800 -0.082 0.000 2.644 181 G HA2 0.262 4.227 3.960 0.008 0.000 0.307 181 G HA3 0.262 4.227 3.960 0.008 0.000 0.307 181 G C 0.610 175.504 174.900 -0.010 0.000 1.250 181 G CA -0.645 44.417 45.100 -0.063 0.000 0.996 181 G HN 0.351 nan 8.290 nan 0.000 0.489 182 K N -0.705 119.688 120.400 -0.012 0.000 2.034 182 K HA -0.129 4.195 4.320 0.008 0.000 0.214 182 K C 1.418 178.047 176.600 0.048 0.000 1.051 182 K CA 1.229 57.523 56.287 0.012 0.000 0.931 182 K CB 0.024 32.525 32.500 0.002 0.000 0.715 182 K HN 0.176 nan 8.250 nan 0.000 0.446 183 R N -0.011 120.522 120.500 0.054 0.000 2.721 183 R HA 0.021 4.366 4.340 0.008 0.000 0.296 183 R C 1.257 177.650 176.300 0.155 0.000 1.174 183 R CA 0.113 56.280 56.100 0.112 0.000 1.129 183 R CB -0.442 29.946 30.300 0.147 0.000 1.316 183 R HN 0.447 nan 8.270 nan 0.000 0.571 184 H N 0.905 120.000 119.070 0.042 0.000 2.321 184 H HA -0.064 4.496 4.556 0.008 0.000 0.300 184 H C 1.398 176.792 175.328 0.111 0.000 1.087 184 H CA 2.002 58.084 56.048 0.056 0.000 1.319 184 H CB 0.497 30.268 29.762 0.016 0.000 1.379 184 H HN 0.216 nan 8.280 nan 0.000 0.501 185 A N 0.912 123.846 122.820 0.190 0.000 1.902 185 A HA -0.179 4.145 4.320 0.008 0.000 0.217 185 A C 2.341 179.965 177.584 0.066 0.000 1.181 185 A CA 1.818 53.930 52.037 0.125 0.000 0.623 185 A CB -0.424 18.652 19.000 0.126 0.000 0.818 185 A HN 0.529 nan 8.150 nan 0.000 0.443 186 E N -1.380 118.871 120.200 0.085 0.000 2.110 186 E HA -0.159 4.195 4.350 0.008 0.000 0.193 186 E C 1.703 178.316 176.600 0.021 0.000 0.988 186 E CA 1.320 57.752 56.400 0.053 0.000 0.804 186 E CB -0.379 29.360 29.700 0.066 0.000 0.745 186 E HN 0.747 nan 8.360 nan 0.000 0.458 187 Y N -0.067 120.193 120.300 -0.067 0.000 2.200 187 Y HA -0.170 4.387 4.550 0.010 0.000 0.290 187 Y C 2.126 177.978 175.900 -0.081 0.000 1.137 187 Y CA 1.153 59.201 58.100 -0.087 0.000 1.163 187 Y CB -0.033 38.364 38.460 -0.107 0.000 0.988 187 Y HN 0.059 nan 8.280 nan 0.000 0.518 188 M N -1.019 118.592 119.600 0.018 0.000 2.117 188 M HA -0.206 4.279 4.480 0.008 0.000 0.262 188 M C 2.033 178.386 176.300 0.088 0.000 1.065 188 M CA 1.720 57.057 55.300 0.062 0.000 1.114 188 M CB -1.463 31.132 32.600 -0.007 0.000 1.361 188 M HN 0.177 nan 8.290 nan 0.000 0.408 189 T N 0.452 115.026 114.554 0.034 0.000 2.746 189 T HA -0.109 4.246 4.350 0.008 0.000 0.267 189 T C 1.829 176.517 174.700 -0.019 0.000 1.039 189 T CA 1.949 64.064 62.100 0.024 0.000 1.142 189 T CB -0.286 68.587 68.868 0.007 0.000 0.866 189 T HN 0.403 nan 8.240 nan 0.000 0.444 190 T N 2.494 116.994 114.554 -0.090 0.000 2.708 190 T HA 0.016 4.371 4.350 0.008 0.000 0.266 190 T C 1.992 176.586 174.700 -0.176 0.000 1.037 190 T CA 0.964 62.967 62.100 -0.162 0.000 1.146 190 T CB -0.490 68.202 68.868 -0.294 0.000 0.865 190 T HN 0.241 nan 8.240 nan 0.000 0.435 191 L N 0.663 121.773 121.223 -0.189 0.000 2.083 191 L HA -0.116 4.228 4.340 0.008 0.000 0.209 191 L C 2.922 179.620 176.870 -0.287 0.000 1.083 191 L CA 1.183 55.816 54.840 -0.344 0.000 0.752 191 L CB -1.055 40.752 42.059 -0.421 0.000 0.899 191 L HN 0.289 nan 8.230 nan 0.000 0.433 192 T N -0.850 113.743 114.554 0.064 0.000 2.746 192 T HA -0.232 4.123 4.350 0.008 0.000 0.267 192 T C 1.986 176.728 174.700 0.070 0.000 1.039 192 T CA 1.468 63.715 62.100 0.245 0.000 1.142 192 T CB -0.207 68.821 68.868 0.267 0.000 0.866 192 T HN 0.296 nan 8.240 nan 0.000 0.444 193 R N 0.637 121.134 120.500 -0.005 0.000 2.073 193 R HA 0.029 4.374 4.340 0.008 0.000 0.234 193 R C 2.361 178.618 176.300 -0.073 0.000 1.134 193 R CA 1.430 57.512 56.100 -0.031 0.000 0.952 193 R CB -0.225 30.048 30.300 -0.045 0.000 0.850 193 R HN 0.361 nan 8.270 nan 0.000 0.433 194 M N 0.290 119.809 119.600 -0.134 0.000 2.349 194 M HA 0.078 4.562 4.480 0.008 0.000 0.266 194 M C 0.452 176.633 176.300 -0.199 0.000 1.076 194 M CA 0.708 55.910 55.300 -0.162 0.000 1.126 194 M CB 0.289 32.772 32.600 -0.195 0.000 1.392 194 M HN 0.048 nan 8.290 nan 0.000 0.440 195 I N 3.287 123.685 120.570 -0.286 0.000 2.337 195 I HA 0.114 4.288 4.170 0.008 0.000 0.291 195 I C -1.744 174.287 176.117 -0.144 0.000 1.046 195 I CA -1.749 59.352 61.300 -0.331 0.000 1.324 195 I CB 0.594 38.145 38.000 -0.749 0.000 1.409 195 I HN -0.098 nan 8.210 nan 0.000 0.494 196 P HA 0.278 nan 4.420 nan 0.000 0.226 196 P C -0.635 176.675 177.300 0.016 0.000 1.783 196 P CA 0.165 63.245 63.100 -0.032 0.000 0.980 196 P CB 0.103 31.773 31.700 -0.051 0.000 1.967 197 A N 2.247 125.121 122.820 0.090 0.000 2.597 197 A HA 0.649 4.974 4.320 0.008 0.000 0.292 197 A C -3.104 174.627 177.584 0.245 0.000 1.057 197 A CA -1.366 50.758 52.037 0.146 0.000 0.674 197 A CB 0.772 19.864 19.000 0.154 0.000 1.278 197 A HN 0.014 nan 8.150 nan 0.000 0.416 198 P HA 0.345 nan 4.420 nan 0.000 0.271 198 P C -0.502 176.789 177.300 -0.016 0.000 1.216 198 P CA -0.121 63.035 63.100 0.094 0.000 0.776 198 P CB 0.577 32.297 31.700 0.033 0.000 0.881 199 L N 4.206 125.319 121.223 -0.183 0.000 2.369 199 L HA 0.085 4.430 4.340 0.008 0.000 0.279 199 L C 0.893 177.508 176.870 -0.425 0.000 1.108 199 L CA 0.331 54.721 54.840 -0.749 0.000 0.852 199 L CB -0.377 41.269 42.059 -0.689 0.000 1.169 199 L HN 0.303 nan 8.230 nan 0.000 0.452 200 L N 5.203 126.187 121.223 -0.398 0.000 2.418 200 L HA 0.398 4.743 4.340 0.008 0.000 0.218 200 L C 1.106 177.871 176.870 -0.175 0.000 1.125 200 L CA 0.483 55.200 54.840 -0.205 0.000 0.835 200 L CB -0.760 41.213 42.059 -0.143 0.000 0.953 200 L HN 0.914 nan 8.230 nan 0.000 0.454 201 G N -0.044 108.603 108.800 -0.254 0.000 2.356 201 G HA2 0.110 4.075 3.960 0.008 0.000 0.300 201 G HA3 0.110 4.075 3.960 0.008 0.000 0.300 201 G C -1.869 172.929 174.900 -0.171 0.000 1.331 201 G CA -0.726 44.287 45.100 -0.145 0.000 0.905 201 G HN -0.059 nan 8.290 nan 0.000 0.587 202 E N -0.407 119.744 120.200 -0.081 0.000 2.246 202 E HA 0.588 4.942 4.350 0.008 0.000 0.266 202 E C -0.805 175.702 176.600 -0.154 0.000 0.880 202 E CA -0.814 55.531 56.400 -0.091 0.000 0.762 202 E CB 1.523 31.194 29.700 -0.048 0.000 1.180 202 E HN 0.464 nan 8.360 nan 0.000 0.416 203 I N 6.710 127.191 120.570 -0.147 0.000 2.315 203 I HA 0.311 4.486 4.170 0.008 0.000 0.291 203 I C -2.000 173.964 176.117 -0.254 0.000 1.006 203 I CA -2.178 58.951 61.300 -0.284 0.000 1.265 203 I CB 1.176 39.111 38.000 -0.107 0.000 1.387 203 I HN 0.391 nan 8.210 nan 0.000 0.475 204 P HA -0.059 nan 4.420 nan 0.000 0.274 204 P C -0.941 176.338 177.300 -0.035 0.000 1.256 204 P CA -0.472 62.511 63.100 -0.193 0.000 0.795 204 P CB 0.454 32.001 31.700 -0.256 0.000 1.038 205 W N 2.507 123.739 121.300 -0.113 0.000 2.529 205 W HA 0.288 4.949 4.660 0.002 0.000 0.319 205 W C -1.005 175.480 176.519 -0.056 0.000 1.362 205 W CA 0.226 57.530 57.345 -0.068 0.000 1.348 205 W CB -0.477 28.950 29.460 -0.056 0.000 1.403 205 W HN 0.106 nan 8.180 nan 0.000 0.519 206 L N 8.568 129.484 121.223 -0.512 0.000 2.445 206 L HA 0.325 4.670 4.340 0.008 0.000 0.252 206 L C 1.390 177.869 176.870 -0.651 0.000 1.105 206 L CA -0.353 54.176 54.840 -0.519 0.000 0.943 206 L CB 0.402 42.320 42.059 -0.234 0.000 1.277 206 L HN 0.734 nan 8.230 nan 0.000 0.465 207 A N 1.741 123.925 122.820 -1.060 0.000 1.884 207 A HA -0.198 4.127 4.320 0.008 0.000 0.219 207 A C 1.128 178.523 177.584 -0.315 0.000 1.197 207 A CA 1.388 52.991 52.037 -0.723 0.000 0.637 207 A CB -0.155 18.391 19.000 -0.757 0.000 0.827 207 A HN 0.654 nan 8.150 nan 0.000 0.450 208 E N 0.219 120.263 120.200 -0.260 0.000 2.229 208 E HA 0.249 4.604 4.350 0.008 0.000 0.283 208 E C -0.898 175.636 176.600 -0.111 0.000 1.030 208 E CA -0.460 55.856 56.400 -0.141 0.000 0.836 208 E CB 0.082 29.716 29.700 -0.110 0.000 1.068 208 E HN 0.434 nan 8.360 nan 0.000 0.401 209 N N 5.101 123.758 118.700 -0.073 0.000 2.684 209 N HA -0.179 4.566 4.740 0.008 0.000 0.284 209 N C -2.130 173.352 175.510 -0.048 0.000 1.067 209 N CA 0.260 53.282 53.050 -0.046 0.000 0.791 209 N CB -0.242 38.226 38.487 -0.032 0.000 0.934 209 N HN 0.504 nan 8.380 nan 0.000 0.566 210 P HA -0.094 nan 4.420 nan 0.000 0.223 210 P C 0.658 177.951 177.300 -0.012 0.000 1.151 210 P CA 1.061 64.134 63.100 -0.046 0.000 0.787 210 P CB 0.324 31.988 31.700 -0.060 0.000 0.788 211 E N 0.269 120.467 120.200 -0.004 0.000 2.204 211 E HA -0.126 4.229 4.350 0.008 0.000 0.195 211 E C 1.061 177.668 176.600 0.012 0.000 0.990 211 E CA 1.145 57.552 56.400 0.011 0.000 0.821 211 E CB -0.774 28.935 29.700 0.016 0.000 0.750 211 E HN 0.459 nan 8.360 nan 0.000 0.477 212 N N -0.513 118.189 118.700 0.003 0.000 2.187 212 N HA 0.251 4.996 4.740 0.008 0.000 0.212 212 N C -0.533 174.976 175.510 -0.001 0.000 1.152 212 N CA -0.002 53.050 53.050 0.003 0.000 0.872 212 N CB 0.991 39.478 38.487 0.001 0.000 1.025 212 N HN 0.027 nan 8.380 nan 0.000 0.514 213 A N 0.812 123.632 122.820 0.000 0.000 2.386 213 A HA 0.610 4.934 4.320 0.008 0.000 0.248 213 A C 0.439 178.034 177.584 0.018 0.000 1.082 213 A CA -0.413 51.628 52.037 0.006 0.000 0.789 213 A CB 0.200 19.206 19.000 0.010 0.000 1.025 213 A HN 0.257 nan 8.150 nan 0.000 0.490 214 A N 1.710 124.537 122.820 0.011 0.000 2.671 214 A HA 0.457 4.782 4.320 0.008 0.000 0.306 214 A C 1.104 178.685 177.584 -0.005 0.000 1.473 214 A CA 0.352 52.381 52.037 -0.014 0.000 1.155 214 A CB -0.987 17.988 19.000 -0.041 0.000 1.123 214 A HN 1.282 nan 8.150 nan 0.000 0.545 215 T N -1.359 113.216 114.554 0.035 0.000 3.010 215 T HA 0.170 4.525 4.350 0.008 0.000 0.257 215 T C 1.705 176.421 174.700 0.026 0.000 1.020 215 T CA 0.750 62.939 62.100 0.148 0.000 0.938 215 T CB 0.292 69.287 68.868 0.212 0.000 1.049 215 T HN 0.572 nan 8.240 nan 0.000 0.522 216 G N 3.371 112.138 108.800 -0.055 0.000 2.469 216 G HA2 -0.308 3.657 3.960 0.008 0.000 0.220 216 G HA3 -0.308 3.657 3.960 0.008 0.000 0.220 216 G C 1.524 176.339 174.900 -0.143 0.000 1.136 216 G CA 1.133 46.184 45.100 -0.082 0.000 0.759 216 G HN 0.757 nan 8.290 nan 0.000 0.562 217 K N -0.655 119.579 120.400 -0.277 0.000 2.281 217 K HA -0.107 4.218 4.320 0.008 0.000 0.203 217 K C 1.652 178.027 176.600 -0.375 0.000 1.046 217 K CA 1.198 57.266 56.287 -0.365 0.000 0.938 217 K CB -0.394 31.811 32.500 -0.491 0.000 0.737 217 K HN 0.393 nan 8.250 nan 0.000 0.458 218 Y N 1.166 121.442 120.300 -0.040 0.000 2.511 218 Y HA 0.202 4.757 4.550 0.009 0.000 0.279 218 Y C 0.618 176.484 175.900 -0.057 0.000 1.157 218 Y CA -0.428 57.646 58.100 -0.042 0.000 1.300 218 Y CB 0.307 38.746 38.460 -0.035 0.000 1.052 218 Y HN -0.010 nan 8.280 nan 0.000 0.529 219 I N 0.888 121.478 120.570 0.034 0.000 2.377 219 I HA 0.152 4.327 4.170 0.008 0.000 0.293 219 I C -0.266 175.831 176.117 -0.033 0.000 0.987 219 I CA -0.897 60.398 61.300 -0.007 0.000 1.185 219 I CB 1.337 39.327 38.000 -0.018 0.000 1.341 219 I HN 0.027 nan 8.210 nan 0.000 0.455 220 N N 5.948 124.627 118.700 -0.036 0.000 2.609 220 N HA 0.139 4.884 4.740 0.008 0.000 0.234 220 N C 0.558 176.056 175.510 -0.021 0.000 1.001 220 N CA -0.369 52.663 53.050 -0.030 0.000 0.926 220 N CB 0.739 39.209 38.487 -0.029 0.000 1.130 220 N HN 0.420 nan 8.380 nan 0.000 0.510 221 L N 3.156 124.372 121.223 -0.012 0.000 2.353 221 L HA 0.078 4.423 4.340 0.008 0.000 0.220 221 L C 2.005 178.907 176.870 0.053 0.000 1.133 221 L CA 1.131 55.982 54.840 0.019 0.000 0.798 221 L CB -0.636 41.438 42.059 0.024 0.000 0.922 221 L HN 0.669 nan 8.230 nan 0.000 0.445 222 A N -1.321 121.523 122.820 0.039 0.000 2.172 222 A HA -0.070 4.255 4.320 0.008 0.000 0.216 222 A C 2.067 179.677 177.584 0.043 0.000 1.154 222 A CA 1.006 53.073 52.037 0.050 0.000 0.701 222 A CB -0.541 18.479 19.000 0.033 0.000 0.789 222 A HN 0.448 nan 8.150 nan 0.000 0.465 223 L N -1.127 120.110 121.223 0.023 0.000 2.509 223 L HA 0.148 4.493 4.340 0.008 0.000 0.222 223 L C 1.022 177.908 176.870 0.026 0.000 1.123 223 L CA -0.292 54.558 54.840 0.016 0.000 0.856 223 L CB -0.357 41.695 42.059 -0.011 0.000 0.985 223 L HN 0.355 nan 8.230 nan 0.000 0.456 224 L N 0.000 121.243 121.223 0.033 0.000 2.949 224 L HA 0.000 4.345 4.340 0.008 0.000 0.249 224 L CA 0.000 54.861 54.840 0.036 0.000 0.813 224 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502