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 1rzi_1_L DATA FIRST_RESID 1 DATA SEQUENCE QVQLLQSGAE VKKPGSSVKV ScKASGGTFS SYAISWVRQA PGQGLEWMGG DATA SEQUENCE IPVFGSANYA QKFQGRVTIT ADEATSTTYM ELRSEDTAVY FcAKGXXXXM DATA SEQUENCE DVWGQGTTVT VASASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.017 176.000 0.029 0.000 1.003 1 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 2 V N 0.804 120.734 119.914 0.027 0.000 2.837 2 V HA 0.654 4.774 4.120 0.000 0.000 0.310 2 V C -0.817 175.296 176.094 0.031 0.000 1.059 2 V CA -0.131 62.196 62.300 0.044 0.000 1.004 2 V CB 1.979 33.825 31.823 0.038 0.000 1.045 2 V HN 0.416 nan 8.190 nan 0.000 0.465 3 Q N 4.792 124.614 119.800 0.036 0.000 3.147 3 Q HA 0.403 4.743 4.340 0.000 0.000 0.224 3 Q C -1.792 174.220 176.000 0.021 0.000 0.901 3 Q CA -0.366 55.451 55.803 0.023 0.000 0.729 3 Q CB 1.080 29.828 28.738 0.017 0.000 1.363 3 Q HN 0.781 nan 8.270 nan 0.000 0.467 4 L N 4.793 126.026 121.223 0.017 0.000 2.295 4 L HA 0.356 4.696 4.340 0.000 0.000 0.288 4 L C -0.314 176.561 176.870 0.009 0.000 1.079 4 L CA -0.302 54.542 54.840 0.006 0.000 0.830 4 L CB 0.302 42.350 42.059 -0.019 0.000 1.200 4 L HN 0.485 nan 8.230 nan 0.000 0.438 5 L N 4.873 126.100 121.223 0.007 0.000 2.353 5 L HA 0.289 4.629 4.340 0.000 0.000 0.269 5 L C 0.431 177.317 176.870 0.027 0.000 1.085 5 L CA -0.326 54.526 54.840 0.019 0.000 0.938 5 L CB 0.402 42.469 42.059 0.013 0.000 1.312 5 L HN 0.664 nan 8.230 nan 0.000 0.429 6 Q N 1.042 120.872 119.800 0.049 0.000 2.474 6 Q HA 0.146 4.486 4.340 0.000 0.000 0.256 6 Q C 0.646 176.697 176.000 0.086 0.000 1.048 6 Q CA -0.314 55.539 55.803 0.082 0.000 0.922 6 Q CB 0.760 29.573 28.738 0.124 0.000 1.288 6 Q HN 0.674 nan 8.270 nan 0.000 0.484 7 S N 0.165 115.925 115.700 0.100 0.000 2.622 7 S HA 0.150 4.620 4.470 0.000 0.000 0.251 7 S C 0.421 175.062 174.600 0.069 0.000 1.402 7 S CA -0.355 57.892 58.200 0.077 0.000 0.972 7 S CB 0.018 63.265 63.200 0.079 0.000 0.913 7 S HN 0.740 nan 8.310 nan 0.000 0.573 8 G N -1.100 107.731 108.800 0.051 0.000 2.416 8 G HA2 0.620 4.580 3.960 0.000 0.000 0.329 8 G HA3 0.620 4.580 3.960 0.000 0.000 0.329 8 G C -0.122 174.799 174.900 0.035 0.000 1.173 8 G CA -0.675 44.450 45.100 0.041 0.000 0.929 8 G HN 1.262 nan 8.290 nan 0.000 0.475 9 A N 1.380 124.218 122.820 0.031 0.000 2.475 9 A HA 0.119 4.439 4.320 0.000 0.000 0.289 9 A C 0.315 177.909 177.584 0.016 0.000 0.889 9 A CA 1.150 53.199 52.037 0.021 0.000 1.134 9 A CB -0.314 18.683 19.000 -0.003 0.000 0.732 9 A HN 0.683 nan 8.150 nan 0.000 0.377 10 E N 0.948 121.163 120.200 0.025 0.000 2.275 10 E HA 0.548 4.898 4.350 0.000 0.000 0.270 10 E C -1.197 175.423 176.600 0.034 0.000 0.882 10 E CA -0.714 55.699 56.400 0.023 0.000 0.758 10 E CB 2.339 32.050 29.700 0.019 0.000 1.195 10 E HN 0.434 nan 8.360 nan 0.000 0.419 11 V N 3.263 123.198 119.914 0.035 0.000 2.513 11 V HA 0.528 4.648 4.120 0.000 0.000 0.299 11 V C -0.317 175.824 176.094 0.079 0.000 1.035 11 V CA -0.794 61.547 62.300 0.068 0.000 0.889 11 V CB 1.619 33.477 31.823 0.059 0.000 0.988 11 V HN 0.494 nan 8.190 nan 0.000 0.440 12 K N 3.068 123.523 120.400 0.092 0.000 2.468 12 K HA 0.490 4.810 4.320 0.000 0.000 0.252 12 K C -0.880 175.761 176.600 0.070 0.000 0.932 12 K CA -0.918 55.409 56.287 0.067 0.000 0.794 12 K CB 2.389 34.912 32.500 0.038 0.000 1.241 12 K HN 0.477 nan 8.250 nan 0.000 0.428 13 K N 2.500 122.930 120.400 0.051 0.000 2.368 13 K HA 0.220 4.540 4.320 0.000 0.000 0.282 13 K C -2.287 174.324 176.600 0.018 0.000 1.035 13 K CA -1.736 54.570 56.287 0.031 0.000 0.973 13 K CB -0.021 32.490 32.500 0.019 0.000 0.957 13 K HN 0.283 nan 8.250 nan 0.000 0.474 14 P HA -0.183 nan 4.420 nan 0.000 0.272 14 P C 0.970 178.270 177.300 0.000 0.000 1.225 14 P CA 1.121 64.224 63.100 0.006 0.000 0.800 14 P CB 0.326 32.023 31.700 -0.004 0.000 0.894 15 G N -1.015 107.784 108.800 -0.003 0.000 2.412 15 G HA2 -0.323 3.637 3.960 0.000 0.000 0.252 15 G HA3 -0.323 3.637 3.960 0.000 0.000 0.252 15 G C 0.833 175.727 174.900 -0.010 0.000 1.038 15 G CA 0.733 45.828 45.100 -0.008 0.000 0.628 15 G HN 0.834 nan 8.290 nan 0.000 0.531 16 S N 0.301 115.997 115.700 -0.006 0.000 2.612 16 S HA 0.574 5.044 4.470 0.000 0.000 0.253 16 S C 0.741 175.330 174.600 -0.019 0.000 1.346 16 S CA 0.974 59.168 58.200 -0.010 0.000 0.976 16 S CB 0.540 63.739 63.200 -0.003 0.000 0.949 16 S HN 1.730 nan 8.310 nan 0.000 0.584 17 S N 0.105 115.787 115.700 -0.029 0.000 2.599 17 S HA 0.804 5.274 4.470 0.000 0.000 0.287 17 S C -0.848 173.718 174.600 -0.057 0.000 1.105 17 S CA -0.768 57.404 58.200 -0.046 0.000 0.899 17 S CB 1.473 64.642 63.200 -0.053 0.000 1.100 17 S HN 0.897 nan 8.310 nan 0.000 0.482 18 V N 0.338 120.199 119.914 -0.087 0.000 3.114 18 V HA 0.774 4.894 4.120 0.000 0.000 0.308 18 V C -1.662 174.354 176.094 -0.130 0.000 1.168 18 V CA -0.857 61.385 62.300 -0.098 0.000 1.015 18 V CB 2.263 34.023 31.823 -0.104 0.000 1.050 18 V HN 1.074 nan 8.190 nan 0.000 0.433 19 K N 3.335 123.679 120.400 -0.094 0.000 2.376 19 K HA 0.795 5.115 4.320 0.000 0.000 0.257 19 K C -1.876 174.697 176.600 -0.045 0.000 0.939 19 K CA -0.497 55.745 56.287 -0.075 0.000 0.809 19 K CB 2.031 34.523 32.500 -0.013 0.000 1.121 19 K HN 0.546 nan 8.250 nan 0.000 0.425 20 V N 2.483 122.352 119.914 -0.076 0.000 2.513 20 V HA 0.416 4.536 4.120 0.000 0.000 0.299 20 V C -0.466 175.703 176.094 0.125 0.000 1.035 20 V CA -0.728 61.586 62.300 0.023 0.000 0.889 20 V CB 1.687 33.531 31.823 0.034 0.000 0.988 20 V HN 0.846 nan 8.190 nan 0.000 0.440 21 S N 2.781 118.570 115.700 0.149 0.000 2.501 21 S HA 0.453 4.923 4.470 0.000 0.000 0.301 21 S C -0.577 174.083 174.600 0.101 0.000 1.096 21 S CA -0.443 57.778 58.200 0.035 0.000 1.063 21 S CB 1.277 64.446 63.200 -0.052 0.000 1.042 21 S HN 0.920 nan 8.310 nan 0.000 0.494 22 c N 6.711 125.326 118.600 0.026 0.000 3.169 22 c HA 0.467 5.037 4.570 0.000 0.000 0.232 22 c C -0.183 173.878 174.090 -0.048 0.000 1.316 22 c CA -0.886 55.439 56.329 -0.006 0.000 1.545 22 c CB -1.082 41.389 42.510 -0.065 0.000 1.785 22 c HN 0.833 nan 8.230 nan 0.000 0.454 23 K N 2.967 123.326 120.400 -0.067 0.000 2.361 23 K HA 0.239 4.559 4.320 0.000 0.000 0.283 23 K C 0.985 177.560 176.600 -0.042 0.000 1.078 23 K CA 0.303 56.542 56.287 -0.080 0.000 1.041 23 K CB 0.679 33.144 32.500 -0.058 0.000 0.932 23 K HN 0.847 nan 8.250 nan 0.000 0.462 24 A N 2.933 125.720 122.820 -0.055 0.000 2.180 24 A HA 0.116 4.437 4.320 0.000 0.000 0.287 24 A C 0.197 177.789 177.584 0.013 0.000 1.417 24 A CA 0.365 52.426 52.037 0.040 0.000 0.858 24 A CB 0.131 19.151 19.000 0.034 0.000 1.208 24 A HN 0.645 nan 8.150 nan 0.000 0.522 25 S N -2.235 113.497 115.700 0.054 0.000 2.354 25 S HA 0.449 4.919 4.470 0.000 0.000 0.306 25 S C -0.228 174.412 174.600 0.067 0.000 0.900 25 S CA 0.667 58.889 58.200 0.036 0.000 0.921 25 S CB -0.420 62.800 63.200 0.033 0.000 1.209 25 S HN 2.691 nan 8.310 nan 0.000 0.433 26 G N 3.189 112.010 108.800 0.036 0.000 2.193 26 G HA2 0.254 4.214 3.960 0.000 0.000 0.232 26 G HA3 0.254 4.214 3.960 0.000 0.000 0.232 26 G C 0.617 175.579 174.900 0.103 0.000 0.628 26 G CA 0.577 45.705 45.100 0.047 0.000 1.056 26 G HN 1.547 nan 8.290 nan 0.000 0.328 27 G N -0.123 108.737 108.800 0.100 0.000 2.694 27 G HA2 0.732 4.692 3.960 0.000 0.000 0.246 27 G HA3 0.732 4.692 3.960 0.000 0.000 0.246 27 G C 0.100 174.965 174.900 -0.058 0.000 1.205 27 G CA 0.573 45.786 45.100 0.189 0.000 0.891 27 G HN 0.877 nan 8.290 nan 0.000 0.515 28 T N 1.251 115.518 114.554 -0.478 0.000 3.296 28 T HA 0.183 4.533 4.350 0.000 0.000 0.285 28 T C 1.223 175.259 174.700 -1.107 0.000 1.014 28 T CA -0.011 61.761 62.100 -0.546 0.000 0.920 28 T CB 0.045 68.819 68.868 -0.157 0.000 1.143 28 T HN 0.517 nan 8.240 nan 0.000 0.522 29 F N 3.753 122.805 119.950 -1.497 0.000 2.076 29 F HA -0.413 4.114 4.527 0.000 0.000 0.285 29 F C 2.344 177.872 175.800 -0.455 0.000 1.083 29 F CA 2.579 60.028 58.000 -0.918 0.000 1.294 29 F CB -0.968 37.833 39.000 -0.330 0.000 0.947 29 F HN 0.374 nan 8.300 nan 0.000 0.501 30 S N -1.067 114.656 115.700 0.039 0.000 2.413 30 S HA -0.283 4.187 4.470 0.000 0.000 0.237 30 S C 1.991 176.507 174.600 -0.140 0.000 1.044 30 S CA 1.822 60.021 58.200 -0.002 0.000 1.024 30 S CB -1.110 62.143 63.200 0.089 0.000 0.829 30 S HN 0.531 nan 8.310 nan 0.000 0.475 31 S N -0.045 115.560 115.700 -0.158 0.000 2.486 31 S HA 0.280 4.750 4.470 0.000 0.000 0.220 31 S C 0.427 175.074 174.600 0.078 0.000 1.011 31 S CA -0.480 57.714 58.200 -0.010 0.000 0.921 31 S CB -0.242 62.990 63.200 0.052 0.000 0.785 31 S HN 0.636 nan 8.310 nan 0.000 0.517 32 Y N 1.142 121.345 120.300 -0.162 0.000 2.607 32 Y HA 0.191 4.741 4.550 -0.000 0.000 0.348 32 Y C 0.832 176.584 175.900 -0.245 0.000 1.261 32 Y CA -0.679 57.305 58.100 -0.193 0.000 1.480 32 Y CB 0.303 38.636 38.460 -0.212 0.000 1.358 32 Y HN 0.102 nan 8.280 nan 0.000 0.630 33 A N 3.860 126.662 122.820 -0.030 0.000 2.838 33 A HA 0.401 4.721 4.320 0.000 0.000 0.337 33 A C -0.644 176.869 177.584 -0.118 0.000 1.383 33 A CA -0.593 51.392 52.037 -0.087 0.000 0.985 33 A CB -0.841 18.128 19.000 -0.052 0.000 1.157 33 A HN 0.539 nan 8.150 nan 0.000 0.497 34 I N 1.154 121.624 120.570 -0.167 0.000 2.752 34 I HA 0.202 4.372 4.170 0.000 0.000 0.287 34 I C 0.983 177.014 176.117 -0.143 0.000 1.188 34 I CA 1.174 62.363 61.300 -0.185 0.000 1.427 34 I CB 1.102 39.001 38.000 -0.169 0.000 1.365 34 I HN 0.438 nan 8.210 nan 0.000 0.585 35 S N 4.160 119.695 115.700 -0.274 0.000 2.588 35 S HA 0.701 5.171 4.470 0.000 0.000 0.275 35 S C -2.063 172.240 174.600 -0.496 0.000 1.130 35 S CA -0.575 57.514 58.200 -0.186 0.000 0.855 35 S CB 0.722 63.951 63.200 0.050 0.000 1.116 35 S HN 0.377 nan 8.310 nan 0.000 0.472 36 W N 2.129 123.244 121.300 -0.309 0.000 2.619 36 W HA 0.655 5.315 4.660 -0.000 0.000 0.327 36 W C -0.941 175.428 176.519 -0.251 0.000 1.027 36 W CA -0.526 56.676 57.345 -0.238 0.000 1.233 36 W CB 1.456 30.778 29.460 -0.230 0.000 1.370 36 W HN 0.385 nan 8.180 nan 0.000 0.453 37 V N 3.306 123.311 119.914 0.151 0.000 2.815 37 V HA 0.647 4.767 4.120 0.000 0.000 0.314 37 V C -0.357 175.834 176.094 0.162 0.000 1.064 37 V CA -1.457 60.988 62.300 0.242 0.000 0.952 37 V CB 2.027 34.169 31.823 0.531 0.000 1.020 37 V HN 0.504 nan 8.190 nan 0.000 0.439 38 R N 2.028 122.562 120.500 0.055 0.000 2.686 38 R HA 0.633 4.973 4.340 0.000 0.000 0.283 38 R C -1.256 174.973 176.300 -0.118 0.000 0.978 38 R CA -0.582 55.369 56.100 -0.248 0.000 0.897 38 R CB 1.931 32.054 30.300 -0.294 0.000 1.192 38 R HN 0.835 nan 8.270 nan 0.000 0.457 39 Q N 3.242 122.891 119.800 -0.253 0.000 2.444 39 Q HA 0.403 4.743 4.340 0.000 0.000 0.251 39 Q C -1.428 174.500 176.000 -0.119 0.000 0.939 39 Q CA -0.488 55.263 55.803 -0.088 0.000 0.740 39 Q CB 1.868 30.618 28.738 0.020 0.000 1.308 39 Q HN 0.818 nan 8.270 nan 0.000 0.461 40 A N 4.559 127.343 122.820 -0.060 0.000 2.483 40 A HA 0.388 4.708 4.320 0.000 0.000 0.238 40 A C -2.269 175.313 177.584 -0.004 0.000 1.070 40 A CA -0.867 51.153 52.037 -0.030 0.000 0.770 40 A CB -0.207 18.800 19.000 0.012 0.000 1.008 40 A HN 0.564 nan 8.150 nan 0.000 0.497 41 P HA 0.168 nan 4.420 nan 0.000 0.258 41 P C 0.946 178.267 177.300 0.035 0.000 1.172 41 P CA 2.114 65.231 63.100 0.027 0.000 0.762 41 P CB 0.327 32.056 31.700 0.047 0.000 0.764 42 G N 1.281 110.102 108.800 0.034 0.000 2.168 42 G HA2 -0.228 3.732 3.960 0.000 0.000 0.257 42 G HA3 -0.228 3.732 3.960 0.000 0.000 0.257 42 G C 0.205 175.125 174.900 0.035 0.000 0.997 42 G CA -0.127 44.994 45.100 0.036 0.000 0.708 42 G HN 0.496 nan 8.290 nan 0.000 0.520 43 Q N -0.714 119.107 119.800 0.034 0.000 2.712 43 Q HA 0.706 5.046 4.340 0.000 0.000 0.267 43 Q C 0.891 176.919 176.000 0.045 0.000 1.062 43 Q CA 0.048 55.874 55.803 0.038 0.000 0.888 43 Q CB 1.123 29.884 28.738 0.038 0.000 1.374 43 Q HN 0.459 nan 8.270 nan 0.000 0.498 44 G N -0.261 108.572 108.800 0.056 0.000 2.557 44 G HA2 0.538 4.498 3.960 0.000 0.000 0.292 44 G HA3 0.538 4.498 3.960 0.000 0.000 0.292 44 G C -0.594 174.366 174.900 0.101 0.000 1.237 44 G CA -0.612 44.530 45.100 0.070 0.000 0.978 44 G HN 0.347 nan 8.290 nan 0.000 0.498 45 L N 0.096 121.398 121.223 0.132 0.000 2.331 45 L HA 0.379 4.719 4.340 0.000 0.000 0.278 45 L C 0.340 177.346 176.870 0.227 0.000 1.106 45 L CA -0.072 54.894 54.840 0.210 0.000 0.824 45 L CB 1.184 43.400 42.059 0.262 0.000 1.142 45 L HN 0.552 nan 8.230 nan 0.000 0.443 46 E N 3.075 123.422 120.200 0.245 0.000 2.255 46 E HA 0.127 4.477 4.350 0.000 0.000 0.256 46 E C -1.571 175.216 176.600 0.311 0.000 0.887 46 E CA -0.758 55.805 56.400 0.272 0.000 0.782 46 E CB 1.135 30.982 29.700 0.246 0.000 1.214 46 E HN 0.501 nan 8.360 nan 0.000 0.417 47 W N 6.668 128.059 121.300 0.151 0.000 2.304 47 W HA 0.170 4.830 4.660 0.000 0.000 0.313 47 W C 0.358 176.927 176.519 0.083 0.000 1.323 47 W CA -0.028 57.385 57.345 0.113 0.000 1.223 47 W CB 0.760 30.276 29.460 0.094 0.000 1.237 47 W HN 0.709 nan 8.180 nan 0.000 0.535 48 M N 4.482 123.781 119.600 -0.501 0.000 2.447 48 M HA 0.291 4.771 4.480 0.000 0.000 0.266 48 M C 1.062 176.830 176.300 -0.887 0.000 1.120 48 M CA 1.251 56.175 55.300 -0.627 0.000 1.166 48 M CB 0.064 32.268 32.600 -0.661 0.000 1.349 48 M HN 0.587 nan 8.290 nan 0.000 0.463 49 G N -1.171 106.594 108.800 -1.726 0.000 2.315 49 G HA2 0.465 4.425 3.960 0.000 0.000 0.294 49 G HA3 0.465 4.425 3.960 0.000 0.000 0.294 49 G C -1.414 172.888 174.900 -0.996 0.000 1.300 49 G CA -0.470 43.682 45.100 -1.580 0.000 0.843 49 G HN 0.326 nan 8.290 nan 0.000 0.527 50 G N -1.529 107.095 108.800 -0.294 0.000 3.021 50 G HA2 0.967 4.927 3.960 0.000 0.000 0.290 50 G HA3 0.967 4.927 3.960 0.000 0.000 0.290 50 G C -0.728 174.124 174.900 -0.080 0.000 1.291 50 G CA 0.085 45.187 45.100 0.004 0.000 0.834 50 G HN 1.795 nan 8.290 nan 0.000 0.564 51 I N -2.323 118.206 120.570 -0.069 0.000 2.070 51 I HA 0.312 4.482 4.170 0.000 0.000 0.312 51 I C -2.734 173.235 176.117 -0.246 0.000 2.686 51 I CA -0.991 60.209 61.300 -0.166 0.000 1.016 51 I CB 1.096 39.020 38.000 -0.125 0.000 2.003 51 I HN 0.439 nan 8.210 nan 0.000 0.648 52 P HA 0.289 nan 4.420 nan 0.000 0.230 52 P C 1.152 178.390 177.300 -0.104 0.000 0.969 52 P CA 0.663 63.629 63.100 -0.224 0.000 1.188 52 P CB 0.886 32.380 31.700 -0.343 0.000 0.869 53 V N 0.410 120.294 119.914 -0.050 0.000 2.511 53 V HA -0.184 3.936 4.120 0.000 0.000 0.257 53 V C 0.765 177.015 176.094 0.259 0.000 1.088 53 V CA 1.997 64.382 62.300 0.141 0.000 1.098 53 V CB -1.425 30.553 31.823 0.258 0.000 0.674 53 V HN 0.183 nan 8.190 nan 0.000 0.470 54 F N -1.585 118.372 119.950 0.011 0.000 3.034 54 F HA 0.746 5.273 4.527 0.000 0.000 0.371 54 F C 0.321 176.130 175.800 0.015 0.000 1.233 54 F CA -0.912 57.096 58.000 0.015 0.000 1.134 54 F CB -0.230 38.775 39.000 0.009 0.000 1.495 54 F HN -0.058 nan 8.300 nan 0.000 0.563 55 G N 2.354 111.166 108.800 0.020 0.000 2.670 55 G HA2 0.385 4.345 3.960 0.000 0.000 0.233 55 G HA3 0.385 4.345 3.960 0.000 0.000 0.233 55 G C -0.172 174.737 174.900 0.014 0.000 1.251 55 G CA 0.374 45.465 45.100 -0.015 0.000 0.849 55 G HN 2.258 nan 8.290 nan 0.000 0.588 56 S N -2.030 113.661 115.700 -0.015 0.000 2.680 56 S HA 0.428 4.898 4.470 0.000 0.000 0.851 56 S C -0.563 173.977 174.600 -0.101 0.000 0.790 56 S CA 0.052 58.254 58.200 0.003 0.000 1.577 56 S CB -1.165 62.075 63.200 0.066 0.000 1.137 56 S HN 2.585 nan 8.310 nan 0.000 0.216 57 A N 2.735 125.427 122.820 -0.214 0.000 2.386 57 A HA 0.893 5.213 4.320 0.000 0.000 0.308 57 A C -0.328 176.960 177.584 -0.493 0.000 1.128 57 A CA -0.942 50.843 52.037 -0.419 0.000 0.789 57 A CB 1.075 19.669 19.000 -0.675 0.000 1.325 57 A HN 0.815 nan 8.150 nan 0.000 0.437 58 N N 0.502 118.995 118.700 -0.344 0.000 2.422 58 N HA 0.441 5.181 4.740 0.000 0.000 0.266 58 N C -1.670 173.694 175.510 -0.245 0.000 1.007 58 N CA 0.325 53.295 53.050 -0.132 0.000 0.941 58 N CB 0.712 39.264 38.487 0.108 0.000 1.115 58 N HN 0.544 nan 8.380 nan 0.000 0.492 59 Y N 0.281 120.624 120.300 0.072 0.000 2.387 59 Y HA 0.473 5.023 4.550 0.000 0.000 0.330 59 Y C 0.777 176.754 175.900 0.128 0.000 1.133 59 Y CA -1.133 56.975 58.100 0.013 0.000 1.152 59 Y CB 1.114 39.581 38.460 0.013 0.000 1.215 59 Y HN 0.437 nan 8.280 nan 0.000 0.466 60 A N 3.030 126.018 122.820 0.281 0.000 2.491 60 A HA 0.078 4.398 4.320 0.000 0.000 0.261 60 A C 0.957 178.755 177.584 0.356 0.000 1.101 60 A CA -0.413 51.860 52.037 0.394 0.000 0.772 60 A CB 0.022 19.288 19.000 0.442 0.000 1.043 60 A HN 1.077 nan 8.150 nan 0.000 0.501 61 Q N 2.011 121.977 119.800 0.276 0.000 2.096 61 Q HA -0.411 3.929 4.340 0.000 0.000 0.218 61 Q C 1.944 178.033 176.000 0.148 0.000 1.069 61 Q CA 2.925 58.841 55.803 0.188 0.000 0.927 61 Q CB -0.658 28.169 28.738 0.148 0.000 1.064 61 Q HN 0.990 nan 8.270 nan 0.000 0.445 62 K N -0.130 120.338 120.400 0.113 0.000 2.089 62 K HA -0.187 4.133 4.320 0.000 0.000 0.210 62 K C 1.667 178.211 176.600 -0.093 0.000 1.048 62 K CA 2.260 58.531 56.287 -0.028 0.000 0.926 62 K CB -0.541 31.881 32.500 -0.129 0.000 0.714 62 K HN 0.178 nan 8.250 nan 0.000 0.448 63 F N 1.262 121.245 119.950 0.055 0.000 2.802 63 F HA 0.085 4.612 4.527 0.000 0.000 0.300 63 F C 0.694 176.480 175.800 -0.023 0.000 1.168 63 F CA -0.232 57.779 58.000 0.019 0.000 1.433 63 F CB -0.134 38.886 39.000 0.032 0.000 1.115 63 F HN 0.069 nan 8.300 nan 0.000 0.582 64 Q N 0.928 120.818 119.800 0.151 0.000 2.275 64 Q HA 0.347 4.687 4.340 0.000 0.000 0.293 64 Q C 0.677 176.671 176.000 -0.009 0.000 1.129 64 Q CA 1.063 56.908 55.803 0.070 0.000 0.971 64 Q CB -0.022 28.771 28.738 0.091 0.000 1.098 64 Q HN 0.506 nan 8.270 nan 0.000 0.386 65 G N 3.509 112.254 108.800 -0.092 0.000 1.649 65 G HA2 -0.243 3.717 3.960 0.000 0.000 0.099 65 G HA3 -0.243 3.717 3.960 0.000 0.000 0.099 65 G C 0.649 175.462 174.900 -0.145 0.000 1.449 65 G CA 0.022 45.065 45.100 -0.096 0.000 1.238 65 G HN 0.580 nan 8.290 nan 0.000 0.398 66 R N 1.119 121.565 120.500 -0.090 0.000 2.096 66 R HA 0.141 4.481 4.340 0.000 0.000 0.229 66 R C 1.656 177.865 176.300 -0.151 0.000 1.134 66 R CA 1.491 57.538 56.100 -0.089 0.000 0.917 66 R CB -1.349 28.937 30.300 -0.024 0.000 0.832 66 R HN 1.166 nan 8.270 nan 0.000 0.430 67 V N 2.763 122.606 119.914 -0.118 0.000 2.790 67 V HA -0.019 4.101 4.120 0.000 0.000 0.304 67 V C -0.715 175.142 176.094 -0.395 0.000 1.142 67 V CA 1.175 63.355 62.300 -0.201 0.000 1.282 67 V CB 0.565 32.309 31.823 -0.132 0.000 0.877 67 V HN 0.666 nan 8.190 nan 0.000 0.504 68 T N 8.098 122.490 114.554 -0.271 0.000 2.991 68 T HA 0.569 4.919 4.350 0.000 0.000 0.303 68 T C -0.629 174.017 174.700 -0.091 0.000 1.015 68 T CA -0.292 61.702 62.100 -0.177 0.000 1.007 68 T CB 1.138 69.907 68.868 -0.164 0.000 1.034 68 T HN 0.571 nan 8.240 nan 0.000 0.446 69 I N 3.267 123.899 120.570 0.103 0.000 2.465 69 I HA 0.613 4.783 4.170 0.000 0.000 0.291 69 I C -0.094 176.042 176.117 0.031 0.000 1.014 69 I CA -0.813 60.440 61.300 -0.078 0.000 1.093 69 I CB 2.134 40.050 38.000 -0.141 0.000 1.267 69 I HN 0.757 nan 8.210 nan 0.000 0.431 70 T N 2.202 116.797 114.554 0.068 0.000 2.991 70 T HA 0.760 5.110 4.350 0.000 0.000 0.303 70 T C -0.190 174.656 174.700 0.243 0.000 1.015 70 T CA -0.699 61.473 62.100 0.120 0.000 1.007 70 T CB 1.829 70.743 68.868 0.076 0.000 1.034 70 T HN 0.638 nan 8.240 nan 0.000 0.446 71 A N 2.147 125.095 122.820 0.212 0.000 2.645 71 A HA 0.789 5.109 4.320 0.000 0.000 0.245 71 A C 0.201 177.982 177.584 0.329 0.000 1.758 71 A CA 0.037 52.266 52.037 0.320 0.000 0.850 71 A CB -0.240 18.914 19.000 0.256 0.000 1.656 71 A HN 1.102 nan 8.150 nan 0.000 0.641 72 D N -3.601 116.994 120.400 0.324 0.000 2.795 72 D HA 0.103 4.743 4.640 0.000 0.000 0.123 72 D C -0.154 176.177 176.300 0.052 0.000 0.983 72 D CA -0.183 53.931 54.000 0.191 0.000 1.597 72 D CB -0.571 40.379 40.800 0.249 0.000 1.993 72 D HN 0.296 nan 8.370 nan 0.000 0.797 73 E N 1.443 121.691 120.200 0.080 0.000 2.106 73 E HA 0.072 4.422 4.350 0.000 0.000 0.192 73 E C 1.988 178.535 176.600 -0.088 0.000 0.984 73 E CA 1.341 57.733 56.400 -0.013 0.000 0.806 73 E CB 0.007 29.760 29.700 0.089 0.000 0.750 73 E HN 0.485 nan 8.360 nan 0.000 0.458 74 A N 0.411 123.210 122.820 -0.035 0.000 2.276 74 A HA -0.048 4.272 4.320 0.000 0.000 0.205 74 A C 1.458 179.003 177.584 -0.065 0.000 1.234 74 A CA 1.674 53.688 52.037 -0.038 0.000 0.797 74 A CB -0.748 18.246 19.000 -0.010 0.000 0.769 74 A HN 0.360 nan 8.150 nan 0.000 0.491 75 T N -7.765 106.714 114.554 -0.126 0.000 3.172 75 T HA 0.150 4.500 4.350 0.000 0.000 0.261 75 T C 0.552 175.054 174.700 -0.329 0.000 0.854 75 T CA 0.851 62.861 62.100 -0.150 0.000 0.848 75 T CB -0.295 68.539 68.868 -0.057 0.000 1.267 75 T HN 0.733 nan 8.240 nan 0.000 0.581 76 S N 0.943 116.290 115.700 -0.588 0.000 3.748 76 S HA -0.110 4.360 4.470 0.000 0.000 0.329 76 S C -0.025 173.903 174.600 -1.121 0.000 1.104 76 S CA 0.884 58.216 58.200 -1.447 0.000 0.954 76 S CB -2.055 60.555 63.200 -0.983 0.000 0.910 76 S HN 0.882 nan 8.310 nan 0.000 0.494 77 T N 2.134 116.379 114.554 -0.514 0.000 2.812 77 T HA 0.493 4.843 4.350 0.000 0.000 0.282 77 T C 0.112 174.786 174.700 -0.045 0.000 0.990 77 T CA -0.330 61.617 62.100 -0.256 0.000 0.960 77 T CB 1.716 70.362 68.868 -0.370 0.000 0.948 77 T HN 0.144 nan 8.240 nan 0.000 0.438 78 T N 3.764 118.383 114.554 0.109 0.000 2.799 78 T HA 0.516 4.866 4.350 0.000 0.000 0.286 78 T C -0.881 173.922 174.700 0.171 0.000 0.973 78 T CA -0.312 61.971 62.100 0.304 0.000 1.035 78 T CB 0.248 69.415 68.868 0.498 0.000 0.932 78 T HN 0.362 nan 8.240 nan 0.000 0.469 79 Y N 1.993 122.406 120.300 0.187 0.000 2.457 79 Y HA 0.659 5.209 4.550 -0.000 0.000 0.333 79 Y C 0.334 175.996 175.900 -0.396 0.000 1.119 79 Y CA -1.247 56.841 58.100 -0.019 0.000 1.143 79 Y CB 1.468 39.904 38.460 -0.041 0.000 1.230 79 Y HN 0.307 nan 8.280 nan 0.000 0.469 80 M N 2.355 121.639 119.600 -0.526 0.000 2.457 80 M HA 0.453 4.933 4.480 0.000 0.000 0.300 80 M C -1.725 174.297 176.300 -0.463 0.000 1.141 80 M CA -0.374 54.404 55.300 -0.871 0.000 0.901 80 M CB 2.406 33.935 32.600 -1.784 0.000 1.687 80 M HN 0.948 nan 8.290 nan 0.000 0.449 81 E N 3.107 123.081 120.200 -0.376 0.000 2.367 81 E HA 0.790 5.140 4.350 0.000 0.000 0.273 81 E C -2.000 174.455 176.600 -0.242 0.000 0.903 81 E CA -0.665 55.579 56.400 -0.259 0.000 0.764 81 E CB 2.691 32.284 29.700 -0.179 0.000 1.252 81 E HN 0.735 nan 8.360 nan 0.000 0.446 82 L N 2.421 123.648 121.223 0.005 0.000 2.545 82 L HA 0.593 4.933 4.340 0.000 0.000 0.258 82 L C -0.950 175.934 176.870 0.024 0.000 0.942 82 L CA -0.710 54.144 54.840 0.023 0.000 0.855 82 L CB 2.274 44.345 42.059 0.019 0.000 1.374 82 L HN 0.577 nan 8.230 nan 0.000 0.411 83 R N 0.615 121.138 120.500 0.039 0.000 2.808 83 R HA 0.441 4.781 4.340 0.000 0.000 0.272 83 R C 0.387 176.714 176.300 0.045 0.000 0.995 83 R CA -0.853 55.264 56.100 0.029 0.000 0.917 83 R CB 1.956 32.268 30.300 0.020 0.000 1.217 83 R HN 0.494 nan 8.270 nan 0.000 0.471 84 S N 1.026 116.746 115.700 0.033 0.000 2.400 84 S HA -0.155 4.315 4.470 0.000 0.000 0.232 84 S C 0.944 175.580 174.600 0.060 0.000 1.025 84 S CA 1.592 59.818 58.200 0.043 0.000 0.993 84 S CB -0.133 63.078 63.200 0.019 0.000 0.808 84 S HN 0.526 nan 8.310 nan 0.000 0.478 85 E N 1.365 121.596 120.200 0.050 0.000 2.515 85 E HA -0.040 4.310 4.350 0.000 0.000 0.201 85 E C 0.640 177.296 176.600 0.094 0.000 1.071 85 E CA 0.521 56.955 56.400 0.056 0.000 0.880 85 E CB -0.165 29.554 29.700 0.031 0.000 0.828 85 E HN 0.441 nan 8.360 nan 0.000 0.540 86 D N 0.062 120.534 120.400 0.121 0.000 2.368 86 D HA 0.029 4.669 4.640 0.000 0.000 0.218 86 D C -0.281 176.154 176.300 0.224 0.000 1.112 86 D CA 0.201 54.322 54.000 0.201 0.000 0.834 86 D CB 0.461 41.377 40.800 0.193 0.000 0.953 86 D HN 0.024 nan 8.370 nan 0.000 0.505 87 T N 1.329 115.973 114.554 0.151 0.000 2.794 87 T HA 0.574 4.924 4.350 0.000 0.000 0.296 87 T C 0.277 175.026 174.700 0.083 0.000 0.949 87 T CA -0.271 61.916 62.100 0.145 0.000 1.101 87 T CB 1.723 70.669 68.868 0.131 0.000 0.905 87 T HN 0.172 nan 8.240 nan 0.000 0.516 88 A N 2.706 125.559 122.820 0.055 0.000 2.462 88 A HA 0.612 4.932 4.320 0.000 0.000 0.299 88 A C -1.541 175.939 177.584 -0.173 0.000 1.047 88 A CA -0.885 51.085 52.037 -0.112 0.000 0.581 88 A CB 0.400 19.239 19.000 -0.268 0.000 1.466 88 A HN 0.658 nan 8.150 nan 0.000 0.616 89 V N -0.203 119.496 119.914 -0.358 0.000 2.435 89 V HA 0.645 4.765 4.120 0.000 0.000 0.290 89 V C -1.256 174.387 176.094 -0.751 0.000 1.030 89 V CA -0.388 61.650 62.300 -0.435 0.000 0.881 89 V CB 0.847 32.371 31.823 -0.498 0.000 0.983 89 V HN 0.678 nan 8.190 nan 0.000 0.445 90 Y N 3.870 123.939 120.300 -0.386 0.000 2.328 90 Y HA 0.689 5.239 4.550 -0.000 0.000 0.333 90 Y C -0.261 175.538 175.900 -0.167 0.000 0.958 90 Y CA -0.543 57.431 58.100 -0.211 0.000 1.167 90 Y CB 1.433 39.915 38.460 0.037 0.000 1.151 90 Y HN 0.544 nan 8.280 nan 0.000 0.470 91 F N 1.783 121.901 119.950 0.280 0.000 2.483 91 F HA 0.600 5.127 4.527 -0.000 0.000 0.329 91 F C -0.049 175.668 175.800 -0.139 0.000 1.064 91 F CA -1.219 56.879 58.000 0.164 0.000 0.986 91 F CB 1.331 40.582 39.000 0.417 0.000 1.218 91 F HN 0.438 nan 8.300 nan 0.000 0.484 92 c N 1.254 119.721 118.600 -0.221 0.000 2.362 92 c HA 0.876 5.446 4.570 0.000 0.000 0.309 92 c C 0.010 173.761 174.090 -0.566 0.000 1.110 92 c CA -1.001 54.820 56.329 -0.848 0.000 1.485 92 c CB -0.774 40.875 42.510 -1.435 0.000 1.949 92 c HN 0.930 nan 8.230 nan 0.000 0.419 93 A N 3.858 126.295 122.820 -0.639 0.000 2.363 93 A HA 0.634 4.954 4.320 0.000 0.000 0.270 93 A C 0.075 177.374 177.584 -0.476 0.000 1.121 93 A CA -0.125 51.475 52.037 -0.729 0.000 0.800 93 A CB 0.499 18.787 19.000 -1.187 0.000 1.052 93 A HN 0.865 nan 8.150 nan 0.000 0.493 94 K N 2.731 122.901 120.400 -0.384 0.000 2.293 94 K HA 0.427 4.747 4.320 0.000 0.000 0.267 94 K C 0.497 176.942 176.600 -0.260 0.000 1.010 94 K CA -0.006 56.119 56.287 -0.271 0.000 0.875 94 K CB 1.082 33.451 32.500 -0.219 0.000 1.106 94 K HN 0.872 nan 8.250 nan 0.000 0.450 101 D N 1.131 121.494 120.400 -0.063 0.000 2.221 101 D HA -0.037 4.603 4.640 0.000 0.000 0.204 101 D C 0.282 176.596 176.300 0.023 0.000 0.982 101 D CA 1.283 55.275 54.000 -0.012 0.000 0.857 101 D CB 0.661 41.427 40.800 -0.057 0.000 0.934 101 D HN 0.308 nan 8.370 nan 0.000 0.475 102 V N 0.180 120.064 119.914 -0.050 0.000 2.525 102 V HA 0.501 4.621 4.120 0.000 0.000 0.299 102 V C -1.220 174.831 176.094 -0.073 0.000 1.034 102 V CA -0.854 61.442 62.300 -0.006 0.000 0.863 102 V CB 0.799 32.587 31.823 -0.058 0.000 0.999 102 V HN 0.116 nan 8.190 nan 0.000 0.423 103 W N 3.982 125.199 121.300 -0.137 0.000 2.639 103 W HA 0.901 5.561 4.660 -0.000 0.000 0.465 103 W C 0.768 177.206 176.519 -0.136 0.000 1.742 103 W CA 0.320 57.564 57.345 -0.168 0.000 1.798 103 W CB 0.954 30.241 29.460 -0.288 0.000 1.950 103 W HN 0.849 nan 8.180 nan 0.000 0.713 104 G N -0.747 108.170 108.800 0.195 0.000 2.690 104 G HA2 0.281 4.241 3.960 0.000 0.000 0.291 104 G HA3 0.281 4.241 3.960 0.000 0.000 0.291 104 G C 0.064 175.085 174.900 0.201 0.000 1.403 104 G CA -0.480 44.700 45.100 0.133 0.000 0.864 104 G HN 0.352 nan 8.290 nan 0.000 0.480 105 Q N 0.293 120.193 119.800 0.167 0.000 2.248 105 Q HA 0.094 4.434 4.340 0.000 0.000 0.208 105 Q C 1.099 177.330 176.000 0.384 0.000 0.984 105 Q CA 1.670 57.595 55.803 0.203 0.000 0.875 105 Q CB -0.925 27.889 28.738 0.126 0.000 0.910 105 Q HN 2.279 nan 8.270 nan 0.000 0.433 106 G N 0.366 109.413 108.800 0.411 0.000 2.825 106 G HA2 -0.197 3.764 3.960 0.000 0.000 0.684 106 G HA3 -0.197 3.764 3.960 0.000 0.000 0.684 106 G C -0.591 174.413 174.900 0.174 0.000 1.528 106 G CA 0.114 45.426 45.100 0.352 0.000 0.963 106 G HN 0.474 nan 8.290 nan 0.000 0.577 107 T N 0.707 115.340 114.554 0.131 0.000 2.932 107 T HA 0.725 5.075 4.350 0.000 0.000 0.289 107 T C 0.267 175.033 174.700 0.109 0.000 1.039 107 T CA -0.099 62.070 62.100 0.115 0.000 1.024 107 T CB 1.807 70.748 68.868 0.122 0.000 1.090 107 T HN 0.861 nan 8.240 nan 0.000 0.496 108 T N 1.929 116.534 114.554 0.085 0.000 2.762 108 T HA 0.354 4.704 4.350 0.000 0.000 0.303 108 T C 0.077 174.848 174.700 0.118 0.000 0.977 108 T CA -0.495 61.654 62.100 0.082 0.000 0.961 108 T CB 0.361 69.251 68.868 0.037 0.000 0.944 108 T HN 0.342 nan 8.240 nan 0.000 0.481 109 V N 5.388 125.428 119.914 0.209 0.000 2.356 109 V HA 0.162 4.282 4.120 0.000 0.000 0.258 109 V C 0.630 176.822 176.094 0.162 0.000 1.065 109 V CA -0.297 62.117 62.300 0.191 0.000 0.935 109 V CB -0.026 31.981 31.823 0.307 0.000 1.061 109 V HN 0.954 nan 8.190 nan 0.000 0.484 110 T N 4.744 119.371 114.554 0.122 0.000 2.762 110 T HA 0.329 4.679 4.350 0.000 0.000 0.303 110 T C 0.005 174.799 174.700 0.156 0.000 0.977 110 T CA -0.368 61.819 62.100 0.146 0.000 0.961 110 T CB 0.916 69.856 68.868 0.121 0.000 0.944 110 T HN 0.262 nan 8.240 nan 0.000 0.481 111 V N 3.200 123.204 119.914 0.150 0.000 2.258 111 V HA 0.685 4.805 4.120 0.000 0.000 0.258 111 V C 0.349 176.508 176.094 0.109 0.000 1.121 111 V CA -0.506 61.864 62.300 0.117 0.000 0.942 111 V CB -0.515 31.363 31.823 0.092 0.000 1.170 111 V HN 1.091 nan 8.190 nan 0.000 0.487 112 A N 2.938 125.842 122.820 0.141 0.000 2.572 112 A HA 0.723 5.043 4.320 0.000 0.000 0.295 112 A C 0.659 178.250 177.584 0.011 0.000 1.072 112 A CA 0.132 52.202 52.037 0.056 0.000 0.691 112 A CB 1.849 20.897 19.000 0.079 0.000 1.291 112 A HN 0.681 nan 8.150 nan 0.000 0.404 113 S N 0.657 116.291 115.700 -0.110 0.000 2.486 113 S HA 0.395 4.865 4.470 0.000 0.000 0.220 113 S C 1.212 175.712 174.600 -0.167 0.000 1.011 113 S CA 0.754 58.896 58.200 -0.097 0.000 0.921 113 S CB -0.521 62.625 63.200 -0.090 0.000 0.785 113 S HN 1.928 nan 8.310 nan 0.000 0.517 114 A N 1.757 124.329 122.820 -0.415 0.000 2.482 114 A HA 0.519 4.839 4.320 0.000 0.000 0.249 114 A C 0.647 178.118 177.584 -0.188 0.000 1.114 114 A CA 0.269 52.015 52.037 -0.486 0.000 0.797 114 A CB -0.214 18.183 19.000 -1.005 0.000 1.067 114 A HN 0.451 nan 8.150 nan 0.000 0.514 115 S N -2.239 113.447 115.700 -0.023 0.000 2.801 115 S HA 0.500 4.970 4.470 0.000 0.000 0.312 115 S C 0.303 175.104 174.600 0.336 0.000 1.112 115 S CA 0.010 58.316 58.200 0.177 0.000 0.943 115 S CB 0.936 64.185 63.200 0.081 0.000 1.269 115 S HN 0.755 nan 8.310 nan 0.000 0.558 116 T N 3.435 118.131 114.554 0.237 0.000 4.622 116 T HA 0.118 4.468 4.350 0.000 0.000 0.223 116 T C -0.414 174.388 174.700 0.171 0.000 0.939 116 T CA 0.218 62.452 62.100 0.223 0.000 1.070 116 T CB -0.900 68.061 68.868 0.155 0.000 1.391 116 T HN 0.251 nan 8.240 nan 0.000 1.063 117 K N 2.236 122.748 120.400 0.187 0.000 2.267 117 K HA 0.369 4.689 4.320 0.000 0.000 0.282 117 K C 0.880 177.478 176.600 -0.004 0.000 1.078 117 K CA -0.429 55.910 56.287 0.086 0.000 0.903 117 K CB 1.451 33.996 32.500 0.076 0.000 1.111 117 K HN 0.427 nan 8.250 nan 0.000 0.475 118 G N 4.248 113.008 108.800 -0.066 0.000 2.606 118 G HA2 0.272 4.232 3.960 0.000 0.000 0.252 118 G HA3 0.272 4.232 3.960 0.000 0.000 0.252 118 G C -2.294 172.543 174.900 -0.104 0.000 1.206 118 G CA -0.712 44.266 45.100 -0.203 0.000 0.861 118 G HN 0.335 nan 8.290 nan 0.000 0.561 119 P HA 0.362 nan 4.420 nan 0.000 0.287 119 P C -0.655 176.553 177.300 -0.152 0.000 1.290 119 P CA -0.551 62.508 63.100 -0.069 0.000 0.889 119 P CB 2.079 33.741 31.700 -0.062 0.000 1.190 120 S N -0.211 115.360 115.700 -0.215 0.000 2.549 120 S HA 0.630 5.100 4.470 0.000 0.000 0.297 120 S C -0.216 174.004 174.600 -0.633 0.000 1.115 120 S CA -0.718 57.267 58.200 -0.358 0.000 1.059 120 S CB 0.916 63.921 63.200 -0.324 0.000 1.046 120 S HN 0.255 nan 8.310 nan 0.000 0.506 121 V N 2.510 122.063 119.914 -0.602 0.000 2.407 121 V HA 0.509 4.629 4.120 0.000 0.000 0.291 121 V C -1.311 174.513 176.094 -0.450 0.000 1.018 121 V CA -0.731 61.242 62.300 -0.546 0.000 0.842 121 V CB 0.386 32.040 31.823 -0.282 0.000 0.996 121 V HN 0.815 nan 8.190 nan 0.000 0.426 122 F N 6.195 126.152 119.950 0.012 0.000 2.420 122 F HA 0.634 5.161 4.527 0.000 0.000 0.342 122 F C -1.740 174.087 175.800 0.045 0.000 1.113 122 F CA -3.085 54.931 58.000 0.027 0.000 1.059 122 F CB 1.074 40.090 39.000 0.027 0.000 1.128 122 F HN 0.285 nan 8.300 nan 0.000 0.475 123 P HA 0.212 nan 4.420 nan 0.000 0.274 123 P C -0.836 176.567 177.300 0.172 0.000 1.246 123 P CA -0.245 62.969 63.100 0.190 0.000 0.795 123 P CB 1.544 33.346 31.700 0.169 0.000 1.006 124 L N 1.157 122.476 121.223 0.161 0.000 2.387 124 L HA 0.388 4.728 4.340 0.000 0.000 0.259 124 L C 0.646 177.568 176.870 0.086 0.000 1.050 124 L CA -0.935 53.974 54.840 0.115 0.000 0.922 124 L CB 0.859 42.987 42.059 0.116 0.000 1.280 124 L HN 0.397 nan 8.230 nan 0.000 0.449 125 A N 4.316 127.181 122.820 0.074 0.000 2.546 125 A HA 0.410 4.730 4.320 0.000 0.000 0.243 125 A C -2.195 175.410 177.584 0.035 0.000 1.063 125 A CA -0.615 51.457 52.037 0.058 0.000 0.757 125 A CB -0.457 18.575 19.000 0.054 0.000 0.991 125 A HN 0.357 nan 8.150 nan 0.000 0.503 126 P HA 0.359 nan 4.420 nan 0.000 0.272 126 P C 0.168 177.477 177.300 0.016 0.000 1.230 126 P CA 0.138 63.244 63.100 0.010 0.000 0.788 126 P CB 1.026 32.729 31.700 0.006 0.000 0.949 127 S N -1.433 114.273 115.700 0.010 0.000 2.862 127 S HA 0.278 4.748 4.470 0.000 0.000 0.300 127 S C 0.384 174.989 174.600 0.008 0.000 1.240 127 S CA -0.458 57.748 58.200 0.011 0.000 1.025 127 S CB 0.174 63.381 63.200 0.011 0.000 1.340 127 S HN 0.118 nan 8.310 nan 0.000 0.544 128 S N 0.501 116.206 115.700 0.007 0.000 2.575 128 S HA 0.240 4.710 4.470 0.000 0.000 0.215 128 S C 0.939 175.541 174.600 0.004 0.000 0.966 128 S CA -0.126 58.078 58.200 0.006 0.000 0.911 128 S CB -0.179 63.024 63.200 0.005 0.000 0.780 128 S HN 0.433 nan 8.310 nan 0.000 0.514 129 K N 1.322 121.725 120.400 0.005 0.000 2.361 129 K HA 0.208 4.528 4.320 0.000 0.000 0.194 129 K C 1.502 178.104 176.600 0.004 0.000 1.032 129 K CA 0.422 56.711 56.287 0.004 0.000 1.048 129 K CB 0.311 32.814 32.500 0.004 0.000 0.842 129 K HN 0.428 nan 8.250 nan 0.000 0.526 130 S N -0.444 115.257 115.700 0.003 0.000 2.629 130 S HA 0.055 4.525 4.470 0.000 0.000 0.236 130 S C 0.729 175.327 174.600 -0.002 0.000 1.010 130 S CA -0.515 57.685 58.200 0.000 0.000 0.981 130 S CB -0.059 63.139 63.200 -0.003 0.000 0.919 130 S HN 0.157 nan 8.310 nan 0.000 0.514 131 T N -1.368 113.186 114.554 0.000 0.000 2.936 131 T HA 0.681 5.031 4.350 0.000 0.000 0.282 131 T C 0.289 174.990 174.700 0.001 0.000 1.003 131 T CA -0.313 61.787 62.100 -0.000 0.000 1.005 131 T CB 1.714 70.583 68.868 0.002 0.000 1.097 131 T HN 0.063 nan 8.240 nan 0.000 0.532 132 S N -1.326 114.375 115.700 0.001 0.000 2.993 132 S HA 0.506 4.976 4.470 0.000 0.000 0.257 132 S C 1.179 175.780 174.600 0.002 0.000 0.997 132 S CA 0.671 58.873 58.200 0.002 0.000 1.191 132 S CB -0.724 62.478 63.200 0.003 0.000 1.143 132 S HN 1.673 nan 8.310 nan 0.000 0.655 133 G N 0.779 109.580 108.800 0.002 0.000 2.953 133 G HA2 -0.156 3.804 3.960 0.000 0.000 0.201 133 G HA3 -0.156 3.804 3.960 0.000 0.000 0.201 133 G C 0.990 175.891 174.900 0.002 0.000 1.501 133 G CA 0.024 45.126 45.100 0.002 0.000 1.094 133 G HN 0.987 nan 8.290 nan 0.000 0.555 134 G N 0.030 108.831 108.800 0.001 0.000 2.743 134 G HA2 0.416 4.376 3.960 0.000 0.000 0.206 134 G HA3 0.416 4.376 3.960 0.000 0.000 0.206 134 G C 0.600 175.499 174.900 -0.001 0.000 1.115 134 G CA 1.492 46.592 45.100 0.001 0.000 0.782 134 G HN 0.811 nan 8.290 nan 0.000 0.524 135 T N 1.451 116.003 114.554 -0.003 0.000 2.869 135 T HA 0.598 4.948 4.350 0.000 0.000 0.295 135 T C -0.234 174.459 174.700 -0.011 0.000 0.987 135 T CA 0.195 62.290 62.100 -0.008 0.000 1.109 135 T CB 1.691 70.556 68.868 -0.005 0.000 0.932 135 T HN 0.356 nan 8.240 nan 0.000 0.518 136 A N 1.959 124.765 122.820 -0.023 0.000 2.375 136 A HA 0.777 5.097 4.320 0.000 0.000 0.295 136 A C -0.457 177.090 177.584 -0.063 0.000 1.066 136 A CA -0.848 51.171 52.037 -0.031 0.000 0.722 136 A CB 1.085 20.072 19.000 -0.022 0.000 1.206 136 A HN 1.021 nan 8.150 nan 0.000 0.435 137 A N 2.287 125.076 122.820 -0.051 0.000 2.318 137 A HA 0.821 5.141 4.320 0.000 0.000 0.324 137 A C -0.557 176.985 177.584 -0.069 0.000 1.170 137 A CA -0.423 51.575 52.037 -0.064 0.000 0.810 137 A CB 0.508 19.499 19.000 -0.015 0.000 1.198 137 A HN 2.048 nan 8.150 nan 0.000 0.484 138 L N 0.200 121.346 121.223 -0.127 0.000 2.397 138 L HA 1.109 5.449 4.340 0.000 0.000 0.251 138 L C 0.010 176.844 176.870 -0.060 0.000 1.064 138 L CA -0.053 54.729 54.840 -0.096 0.000 0.859 138 L CB 1.371 43.326 42.059 -0.174 0.000 1.468 138 L HN 1.276 nan 8.230 nan 0.000 0.411 139 G N -1.541 107.315 108.800 0.093 0.000 2.489 139 G HA2 0.557 4.517 3.960 0.000 0.000 0.305 139 G HA3 0.557 4.517 3.960 0.000 0.000 0.305 139 G C -1.960 173.178 174.900 0.396 0.000 1.311 139 G CA -0.261 45.020 45.100 0.302 0.000 0.813 139 G HN 0.838 nan 8.290 nan 0.000 0.480 140 c N -0.784 118.034 118.600 0.365 0.000 2.779 140 c HA 0.850 5.420 4.570 0.000 0.000 0.314 140 c C -1.118 173.048 174.090 0.127 0.000 1.231 140 c CA -0.528 55.912 56.329 0.184 0.000 1.652 140 c CB 1.323 43.834 42.510 0.002 0.000 2.198 140 c HN 0.817 nan 8.230 nan 0.000 0.483 141 L N 3.821 125.094 121.223 0.083 0.000 2.415 141 L HA 0.629 4.969 4.340 0.000 0.000 0.268 141 L C -0.888 175.968 176.870 -0.024 0.000 0.984 141 L CA -0.083 54.803 54.840 0.077 0.000 0.853 141 L CB 1.210 43.366 42.059 0.161 0.000 1.215 141 L HN 0.448 nan 8.230 nan 0.000 0.419 142 V N 5.236 125.118 119.914 -0.053 0.000 2.368 142 V HA 0.443 4.564 4.120 0.000 0.000 0.266 142 V C 0.314 176.393 176.094 -0.024 0.000 1.045 142 V CA -0.482 61.730 62.300 -0.147 0.000 0.899 142 V CB 0.765 32.428 31.823 -0.267 0.000 1.006 142 V HN 0.772 nan 8.190 nan 0.000 0.470 143 K N 3.173 123.554 120.400 -0.031 0.000 2.208 143 K HA 0.335 4.655 4.320 0.000 0.000 0.247 143 K C -0.521 176.173 176.600 0.156 0.000 0.953 143 K CA -0.667 55.686 56.287 0.110 0.000 0.837 143 K CB 1.095 33.678 32.500 0.138 0.000 1.131 143 K HN 0.729 nan 8.250 nan 0.000 0.431 144 D N 2.754 123.283 120.400 0.214 0.000 3.301 144 D HA -0.248 4.392 4.640 0.000 0.000 0.220 144 D C -1.231 175.197 176.300 0.214 0.000 1.173 144 D CA 1.390 55.489 54.000 0.164 0.000 0.974 144 D CB -0.963 39.888 40.800 0.084 0.000 0.853 144 D HN 0.499 nan 8.370 nan 0.000 0.396 145 Y N -0.808 119.541 120.300 0.081 0.000 2.553 145 Y HA 0.765 5.315 4.550 0.000 0.000 0.347 145 Y C -1.399 174.684 175.900 0.306 0.000 1.019 145 Y CA -1.589 56.532 58.100 0.035 0.000 1.032 145 Y CB 1.772 40.172 38.460 -0.099 0.000 1.284 145 Y HN 0.007 nan 8.280 nan 0.000 0.466 146 F N 4.513 124.474 119.950 0.018 0.000 2.635 146 F HA 0.698 5.225 4.527 0.000 0.000 0.314 146 F C -2.975 173.000 175.800 0.292 0.000 1.119 146 F CA -2.148 55.921 58.000 0.115 0.000 1.000 146 F CB 2.715 41.702 39.000 -0.022 0.000 1.278 146 F HN 0.431 nan 8.300 nan 0.000 0.446 147 P HA 0.310 nan 4.420 nan 0.000 0.325 147 P C -1.073 176.147 177.300 -0.134 0.000 1.298 147 P CA -0.360 62.299 63.100 -0.735 0.000 0.771 147 P CB 1.476 32.570 31.700 -1.009 0.000 1.389 148 E N 0.153 120.173 120.200 -0.300 0.000 2.392 148 E HA 0.242 4.592 4.350 0.000 0.000 0.256 148 E C -1.795 174.697 176.600 -0.181 0.000 1.145 148 E CA -1.065 55.173 56.400 -0.269 0.000 0.929 148 E CB -0.238 29.181 29.700 -0.469 0.000 0.998 148 E HN 0.441 nan 8.360 nan 0.000 0.442 149 P HA 0.308 nan 4.420 nan 0.000 0.298 149 P C -1.230 176.045 177.300 -0.042 0.000 1.341 149 P CA -0.564 62.506 63.100 -0.050 0.000 1.032 149 P CB 1.951 33.606 31.700 -0.074 0.000 1.386 150 V N 0.753 120.697 119.914 0.050 0.000 3.166 150 V HA 0.759 4.879 4.120 0.000 0.000 0.317 150 V C -0.528 175.521 176.094 -0.075 0.000 1.136 150 V CA -0.480 61.802 62.300 -0.031 0.000 1.035 150 V CB 2.176 33.896 31.823 -0.172 0.000 1.110 150 V HN 0.913 nan 8.190 nan 0.000 0.450 151 T N 0.887 115.383 114.554 -0.096 0.000 2.841 151 T HA 0.770 5.120 4.350 0.000 0.000 0.283 151 T C -1.083 173.535 174.700 -0.136 0.000 1.000 151 T CA -0.611 61.431 62.100 -0.096 0.000 0.977 151 T CB 1.407 70.227 68.868 -0.080 0.000 0.979 151 T HN 0.572 nan 8.240 nan 0.000 0.446 152 V N 3.129 122.963 119.914 -0.133 0.000 2.448 152 V HA 0.842 4.962 4.120 0.000 0.000 0.295 152 V C 0.024 175.994 176.094 -0.207 0.000 1.025 152 V CA -0.622 61.556 62.300 -0.203 0.000 0.859 152 V CB 1.184 32.916 31.823 -0.151 0.000 0.988 152 V HN 1.315 nan 8.190 nan 0.000 0.431 153 S N 2.589 118.086 115.700 -0.338 0.000 2.625 153 S HA 0.804 5.274 4.470 0.000 0.000 0.271 153 S C -1.860 172.484 174.600 -0.427 0.000 1.161 153 S CA -0.943 57.116 58.200 -0.236 0.000 0.820 153 S CB 1.624 64.762 63.200 -0.104 0.000 1.137 153 S HN 0.512 nan 8.310 nan 0.000 0.470 154 W N 0.781 122.089 121.300 0.013 0.000 2.736 154 W HA 0.576 5.236 4.660 -0.000 0.000 0.335 154 W C -0.121 176.432 176.519 0.057 0.000 1.059 154 W CA -0.387 56.982 57.345 0.039 0.000 1.226 154 W CB 0.990 30.474 29.460 0.039 0.000 1.416 154 W HN 0.809 nan 8.180 nan 0.000 0.505 155 N N 2.273 121.173 118.700 0.334 0.000 2.698 155 N HA -0.262 4.478 4.740 0.000 0.000 0.258 155 N C 0.396 175.978 175.510 0.121 0.000 0.978 155 N CA 1.779 54.957 53.050 0.212 0.000 0.777 155 N CB -1.262 37.363 38.487 0.229 0.000 0.907 155 N HN 0.664 nan 8.380 nan 0.000 0.543 156 S N -3.469 112.275 115.700 0.073 0.000 2.981 156 S HA -0.243 4.227 4.470 0.000 0.000 0.274 156 S C 1.317 175.940 174.600 0.039 0.000 1.297 156 S CA 2.296 60.518 58.200 0.037 0.000 1.266 156 S CB -1.368 61.852 63.200 0.032 0.000 1.542 156 S HN 1.489 nan 8.310 nan 0.000 0.674 157 G N -0.519 108.325 108.800 0.072 0.000 2.367 157 G HA2 0.157 4.117 3.960 0.000 0.000 0.181 157 G HA3 0.157 4.117 3.960 0.000 0.000 0.181 157 G C 0.795 175.745 174.900 0.084 0.000 1.000 157 G CA 0.875 46.016 45.100 0.068 0.000 0.693 157 G HN 1.473 nan 8.290 nan 0.000 0.480 158 A N -0.511 122.365 122.820 0.094 0.000 2.024 158 A HA 0.417 4.737 4.320 0.000 0.000 0.220 158 A C 1.210 178.854 177.584 0.100 0.000 1.164 158 A CA 1.622 53.710 52.037 0.084 0.000 0.643 158 A CB -0.068 18.979 19.000 0.079 0.000 0.806 158 A HN 1.125 nan 8.150 nan 0.000 0.451 159 L N 0.497 121.813 121.223 0.154 0.000 2.275 159 L HA 0.491 4.831 4.340 0.000 0.000 0.288 159 L C 1.044 177.978 176.870 0.107 0.000 1.046 159 L CA 1.126 56.046 54.840 0.134 0.000 0.805 159 L CB 1.300 43.461 42.059 0.171 0.000 1.193 159 L HN 0.366 nan 8.230 nan 0.000 0.426 160 T N -0.972 113.606 114.554 0.041 0.000 3.098 160 T HA 0.126 4.476 4.350 0.000 0.000 0.256 160 T C 0.705 175.383 174.700 -0.036 0.000 0.921 160 T CA 0.414 62.524 62.100 0.017 0.000 0.916 160 T CB -0.245 68.631 68.868 0.013 0.000 1.246 160 T HN 0.449 nan 8.240 nan 0.000 0.511 161 S N 1.233 116.907 115.700 -0.042 0.000 2.443 161 S HA 0.468 4.938 4.470 0.000 0.000 0.284 161 S C 1.373 175.909 174.600 -0.106 0.000 1.206 161 S CA 0.692 58.852 58.200 -0.066 0.000 1.074 161 S CB -0.750 62.424 63.200 -0.043 0.000 0.963 161 S HN 1.604 nan 8.310 nan 0.000 0.501 162 G N 3.277 111.989 108.800 -0.146 0.000 2.142 162 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 162 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 162 G C -0.080 174.671 174.900 -0.248 0.000 1.015 162 G CA -0.004 44.984 45.100 -0.187 0.000 0.716 162 G HN 0.866 nan 8.290 nan 0.000 0.508 163 V N 0.261 120.021 119.914 -0.257 0.000 2.532 163 V HA 0.665 4.785 4.120 0.000 0.000 0.295 163 V C 0.136 176.060 176.094 -0.284 0.000 1.041 163 V CA -0.585 61.609 62.300 -0.177 0.000 0.926 163 V CB 1.651 33.479 31.823 0.008 0.000 0.992 163 V HN 0.418 nan 8.190 nan 0.000 0.457 164 H N 1.274 120.339 119.070 -0.009 0.000 2.727 164 H HA 0.422 4.978 4.556 0.000 0.000 0.330 164 H C -0.419 174.866 175.328 -0.072 0.000 0.986 164 H CA -0.299 55.654 56.048 -0.158 0.000 1.251 164 H CB 1.634 31.180 29.762 -0.360 0.000 1.493 164 H HN 0.562 nan 8.280 nan 0.000 0.515 165 T N 5.092 119.657 114.554 0.019 0.000 3.029 165 T HA 0.200 4.550 4.350 0.000 0.000 0.346 165 T C -0.131 174.593 174.700 0.040 0.000 1.211 165 T CA -0.545 61.603 62.100 0.080 0.000 1.009 165 T CB -0.492 68.406 68.868 0.050 0.000 1.084 165 T HN 0.271 nan 8.240 nan 0.000 0.536 166 F N 3.734 123.748 119.950 0.107 0.000 2.589 166 F HA 0.227 4.754 4.527 0.000 0.000 0.352 166 F C -1.482 174.358 175.800 0.066 0.000 1.168 166 F CA -1.705 56.342 58.000 0.078 0.000 1.353 166 F CB -0.066 38.972 39.000 0.063 0.000 1.116 166 F HN 0.316 nan 8.300 nan 0.000 0.608 167 P HA 0.097 nan 4.420 nan 0.000 0.263 167 P C -0.813 176.590 177.300 0.171 0.000 1.195 167 P CA -0.045 63.154 63.100 0.165 0.000 0.762 167 P CB 0.376 32.162 31.700 0.144 0.000 0.799 168 A N 3.522 126.423 122.820 0.135 0.000 2.583 168 A HA 0.248 4.568 4.320 0.000 0.000 0.231 168 A C -0.091 177.588 177.584 0.159 0.000 1.065 168 A CA 0.422 52.553 52.037 0.157 0.000 0.760 168 A CB -0.077 18.970 19.000 0.079 0.000 1.001 168 A HN 0.396 nan 8.150 nan 0.000 0.509 169 V N 3.447 123.488 119.914 0.213 0.000 2.532 169 V HA 0.297 4.417 4.120 0.000 0.000 0.294 169 V C -0.186 176.057 176.094 0.247 0.000 1.036 169 V CA -0.661 61.757 62.300 0.197 0.000 0.876 169 V CB 0.935 32.839 31.823 0.135 0.000 1.012 169 V HN 1.009 nan 8.190 nan 0.000 0.432 170 L N 4.626 126.020 121.223 0.286 0.000 2.499 170 L HA 0.290 4.630 4.340 0.000 0.000 0.281 170 L C 0.364 177.274 176.870 0.066 0.000 1.234 170 L CA 1.178 56.128 54.840 0.183 0.000 0.839 170 L CB 0.397 42.547 42.059 0.152 0.000 1.104 170 L HN 0.797 nan 8.230 nan 0.000 0.500 171 Q N 1.395 121.183 119.800 -0.019 0.000 3.018 171 Q HA 0.430 4.770 4.340 0.000 0.000 0.209 171 Q C 0.730 176.706 176.000 -0.040 0.000 1.036 171 Q CA -0.144 55.649 55.803 -0.016 0.000 0.886 171 Q CB 1.100 29.828 28.738 -0.016 0.000 2.058 171 Q HN 0.758 nan 8.270 nan 0.000 0.452 172 S N -0.419 115.260 115.700 -0.035 0.000 2.556 172 S HA -0.004 4.466 4.470 0.000 0.000 0.216 172 S C 1.201 175.764 174.600 -0.061 0.000 0.970 172 S CA 0.306 58.483 58.200 -0.039 0.000 0.912 172 S CB 0.182 63.368 63.200 -0.023 0.000 0.790 172 S HN 0.540 nan 8.310 nan 0.000 0.504 173 S N 0.344 115.997 115.700 -0.079 0.000 2.540 173 S HA 0.544 5.014 4.470 0.000 0.000 0.218 173 S C 1.622 176.119 174.600 -0.173 0.000 0.977 173 S CA 0.312 58.450 58.200 -0.103 0.000 0.918 173 S CB 0.202 63.353 63.200 -0.080 0.000 0.806 173 S HN 0.714 nan 8.310 nan 0.000 0.496 174 G N 1.652 110.334 108.800 -0.196 0.000 2.454 174 G HA2 -0.282 3.678 3.960 0.000 0.000 0.225 174 G HA3 -0.282 3.678 3.960 0.000 0.000 0.225 174 G C 0.101 174.723 174.900 -0.465 0.000 1.138 174 G CA 0.129 45.047 45.100 -0.303 0.000 0.667 174 G HN 0.511 nan 8.290 nan 0.000 0.512 175 L N 0.157 121.136 121.223 -0.407 0.000 2.461 175 L HA 0.503 4.843 4.340 0.000 0.000 0.259 175 L C 0.995 177.640 176.870 -0.375 0.000 1.248 175 L CA -0.468 54.139 54.840 -0.389 0.000 0.823 175 L CB 0.024 41.972 42.059 -0.186 0.000 1.111 175 L HN 0.188 nan 8.230 nan 0.000 0.516 176 Y N -0.651 119.574 120.300 -0.125 0.000 2.488 176 Y HA 0.628 5.178 4.550 0.000 0.000 0.325 176 Y C 0.341 176.204 175.900 -0.063 0.000 1.204 176 Y CA -0.797 57.118 58.100 -0.307 0.000 1.229 176 Y CB 1.882 39.781 38.460 -0.936 0.000 1.274 176 Y HN 0.512 nan 8.280 nan 0.000 0.493 177 S N 1.678 117.668 115.700 0.484 0.000 2.658 177 S HA 0.599 5.069 4.470 0.000 0.000 0.312 177 S C -1.720 173.106 174.600 0.377 0.000 1.006 177 S CA -0.767 57.764 58.200 0.551 0.000 0.855 177 S CB -0.200 63.177 63.200 0.295 0.000 1.053 177 S HN 0.821 nan 8.310 nan 0.000 0.455 178 L N 1.733 123.127 121.223 0.285 0.000 2.332 178 L HA 1.070 5.410 4.340 0.000 0.000 0.242 178 L C -0.788 176.154 176.870 0.121 0.000 1.127 178 L CA -0.846 54.105 54.840 0.186 0.000 0.948 178 L CB 1.545 43.725 42.059 0.201 0.000 1.553 178 L HN 0.766 nan 8.230 nan 0.000 0.419 179 S N -0.392 115.394 115.700 0.144 0.000 2.540 179 S HA 0.714 5.184 4.470 0.000 0.000 0.275 179 S C -0.970 173.816 174.600 0.310 0.000 1.123 179 S CA -0.317 57.975 58.200 0.153 0.000 0.907 179 S CB 1.639 64.879 63.200 0.066 0.000 1.081 179 S HN 0.997 nan 8.310 nan 0.000 0.476 180 S N 1.865 117.737 115.700 0.286 0.000 2.561 180 S HA 0.751 5.221 4.470 0.000 0.000 0.303 180 S C -0.155 174.741 174.600 0.495 0.000 1.110 180 S CA -0.221 58.202 58.200 0.372 0.000 1.034 180 S CB 0.532 63.861 63.200 0.215 0.000 1.010 180 S HN 1.692 nan 8.310 nan 0.000 0.482 181 V N 2.297 122.497 119.914 0.476 0.000 3.285 181 V HA 1.013 5.133 4.120 0.000 0.000 0.302 181 V C -0.179 175.985 176.094 0.117 0.000 1.247 181 V CA -0.436 62.059 62.300 0.325 0.000 1.035 181 V CB 1.254 33.252 31.823 0.293 0.000 1.223 181 V HN 1.408 nan 8.190 nan 0.000 0.475 182 V N 0.778 120.612 119.914 -0.134 0.000 2.914 182 V HA 0.422 4.542 4.120 0.000 0.000 0.259 182 V C -0.427 175.480 176.094 -0.312 0.000 1.631 182 V CA 0.386 62.489 62.300 -0.329 0.000 0.886 182 V CB 1.210 32.550 31.823 -0.804 0.000 1.173 182 V HN 1.721 nan 8.190 nan 0.000 0.476 183 T N 4.606 119.062 114.554 -0.164 0.000 2.779 183 T HA 0.696 5.046 4.350 0.000 0.000 0.296 183 T C 0.066 174.668 174.700 -0.165 0.000 0.938 183 T CA 0.277 62.302 62.100 -0.126 0.000 1.119 183 T CB 1.009 69.851 68.868 -0.044 0.000 0.891 183 T HN 1.964 nan 8.240 nan 0.000 0.526 184 V N 0.018 119.829 119.914 -0.173 0.000 3.141 184 V HA 0.764 4.884 4.120 0.000 0.000 0.312 184 V C -3.115 172.956 176.094 -0.039 0.000 1.157 184 V CA -3.481 58.746 62.300 -0.122 0.000 1.041 184 V CB 1.381 33.086 31.823 -0.198 0.000 1.071 184 V HN 0.522 nan 8.190 nan 0.000 0.441 185 P HA 0.153 nan 4.420 nan 0.000 0.260 185 P C 0.977 178.300 177.300 0.039 0.000 1.207 185 P CA 0.759 63.874 63.100 0.026 0.000 0.780 185 P CB 0.754 32.476 31.700 0.037 0.000 0.789 186 S N 2.665 118.377 115.700 0.021 0.000 2.343 186 S HA -0.199 4.271 4.470 0.000 0.000 0.219 186 S C 1.875 176.492 174.600 0.029 0.000 1.033 186 S CA 1.610 59.824 58.200 0.024 0.000 1.014 186 S CB -1.578 61.629 63.200 0.012 0.000 0.915 186 S HN 0.476 nan 8.310 nan 0.000 0.435 187 S N 2.230 117.942 115.700 0.020 0.000 2.512 187 S HA -0.121 4.349 4.470 0.000 0.000 0.253 187 S C 1.718 176.328 174.600 0.016 0.000 0.984 187 S CA 1.210 59.419 58.200 0.015 0.000 0.962 187 S CB -0.952 62.253 63.200 0.009 0.000 0.747 187 S HN 0.848 nan 8.310 nan 0.000 0.525 188 S N 0.560 116.276 115.700 0.027 0.000 2.506 188 S HA 0.318 4.788 4.470 0.000 0.000 0.219 188 S C 1.539 176.157 174.600 0.030 0.000 1.031 188 S CA -0.099 58.112 58.200 0.018 0.000 0.911 188 S CB -0.641 62.570 63.200 0.017 0.000 0.812 188 S HN 0.410 nan 8.310 nan 0.000 0.497 189 L N 2.008 123.276 121.223 0.074 0.000 2.010 189 L HA -0.175 4.165 4.340 0.000 0.000 0.219 189 L C 2.941 179.847 176.870 0.059 0.000 1.077 189 L CA 1.829 56.735 54.840 0.110 0.000 0.773 189 L CB -1.449 40.662 42.059 0.088 0.000 0.892 189 L HN 0.550 nan 8.230 nan 0.000 0.436 190 G N -0.859 107.962 108.800 0.034 0.000 2.476 190 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 190 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 190 G C 1.571 176.473 174.900 0.003 0.000 1.164 190 G CA 1.699 46.811 45.100 0.020 0.000 0.768 190 G HN 0.512 nan 8.290 nan 0.000 0.560 191 T N -2.396 112.150 114.554 -0.014 0.000 3.040 191 T HA 0.218 4.568 4.350 0.000 0.000 0.252 191 T C 1.180 175.837 174.700 -0.072 0.000 1.064 191 T CA 0.422 62.503 62.100 -0.032 0.000 1.110 191 T CB 0.060 68.911 68.868 -0.028 0.000 0.921 191 T HN 0.260 nan 8.240 nan 0.000 0.480 192 Q N 2.763 122.497 119.800 -0.110 0.000 2.297 192 Q HA 0.321 4.661 4.340 0.000 0.000 0.267 192 Q C -0.502 175.274 176.000 -0.373 0.000 1.006 192 Q CA 0.254 55.904 55.803 -0.256 0.000 0.896 192 Q CB 0.402 28.953 28.738 -0.312 0.000 1.186 192 Q HN 0.255 nan 8.270 nan 0.000 0.392 193 T N 4.027 118.354 114.554 -0.377 0.000 2.849 193 T HA 0.485 4.835 4.350 0.000 0.000 0.284 193 T C -1.125 173.301 174.700 -0.456 0.000 1.004 193 T CA 0.041 61.982 62.100 -0.266 0.000 1.021 193 T CB 0.301 69.102 68.868 -0.111 0.000 1.013 193 T HN 0.479 nan 8.240 nan 0.000 0.527 194 Y N 0.071 120.426 120.300 0.091 0.000 2.376 194 Y HA 0.483 5.033 4.550 0.000 0.000 0.321 194 Y C -1.111 174.936 175.900 0.244 0.000 1.189 194 Y CA -1.197 57.001 58.100 0.164 0.000 1.069 194 Y CB 1.048 39.572 38.460 0.105 0.000 1.292 194 Y HN 0.381 nan 8.280 nan 0.000 0.430 195 I N 2.868 123.720 120.570 0.469 0.000 2.529 195 I HA 0.348 4.518 4.170 0.000 0.000 0.284 195 I C -0.526 175.672 176.117 0.136 0.000 1.088 195 I CA -0.757 60.707 61.300 0.273 0.000 1.062 195 I CB 1.395 39.477 38.000 0.137 0.000 1.218 195 I HN 0.715 nan 8.210 nan 0.000 0.442 196 c N 3.799 122.286 118.600 -0.188 0.000 2.499 196 c HA 0.636 5.206 4.570 0.000 0.000 0.386 196 c C 0.076 173.917 174.090 -0.416 0.000 1.293 196 c CA -0.556 55.276 56.329 -0.828 0.000 1.884 196 c CB -0.864 40.678 42.510 -1.614 0.000 2.509 196 c HN 0.822 nan 8.230 nan 0.000 0.566 197 N N 3.339 121.828 118.700 -0.352 0.000 2.485 197 N HA 0.464 5.204 4.740 0.000 0.000 0.243 197 N C -0.836 174.545 175.510 -0.215 0.000 0.987 197 N CA -0.510 52.415 53.050 -0.208 0.000 0.940 197 N CB 1.331 39.741 38.487 -0.127 0.000 1.122 197 N HN 0.604 nan 8.380 nan 0.000 0.509 198 V N 2.378 122.177 119.914 -0.192 0.000 2.385 198 V HA 0.250 4.370 4.120 0.000 0.000 0.269 198 V C 0.095 176.123 176.094 -0.111 0.000 1.043 198 V CA -0.690 61.504 62.300 -0.175 0.000 0.906 198 V CB 0.565 32.270 31.823 -0.196 0.000 0.995 198 V HN 0.779 nan 8.190 nan 0.000 0.467 199 N N 4.232 122.878 118.700 -0.090 0.000 2.524 199 N HA 0.150 4.890 4.740 0.000 0.000 0.261 199 N C -0.683 174.824 175.510 -0.005 0.000 0.998 199 N CA -0.470 52.555 53.050 -0.042 0.000 0.915 199 N CB 1.056 39.514 38.487 -0.049 0.000 1.187 199 N HN 0.837 nan 8.380 nan 0.000 0.507 200 H N 4.690 123.719 119.070 -0.067 0.000 2.638 200 H HA 0.183 4.739 4.556 0.000 0.000 0.242 200 H C 0.529 175.855 175.328 -0.003 0.000 1.610 200 H CA -0.137 55.893 56.048 -0.029 0.000 1.275 200 H CB 0.534 30.294 29.762 -0.002 0.000 1.583 200 H HN 0.628 nan 8.280 nan 0.000 0.556 201 K N 1.638 121.956 120.400 -0.135 0.000 2.259 201 K HA -0.153 4.167 4.320 0.000 0.000 0.206 201 K C -1.228 175.300 176.600 -0.120 0.000 1.044 201 K CA 1.230 57.451 56.287 -0.110 0.000 0.931 201 K CB -0.532 31.903 32.500 -0.109 0.000 0.726 201 K HN 0.477 nan 8.250 nan 0.000 0.467 202 P HA 0.072 nan 4.420 nan 0.000 0.235 202 P C -0.701 176.681 177.300 0.137 0.000 1.725 202 P CA 0.343 63.368 63.100 -0.126 0.000 0.894 202 P CB 0.214 31.758 31.700 -0.260 0.000 1.704 203 S N -3.304 112.494 115.700 0.162 0.000 4.277 203 S HA -0.043 4.427 4.470 0.000 0.000 0.078 203 S C -0.012 174.661 174.600 0.121 0.000 0.847 203 S CA -0.605 57.698 58.200 0.172 0.000 1.129 203 S CB -1.644 61.704 63.200 0.246 0.000 0.700 203 S HN 0.059 nan 8.310 nan 0.000 0.764 204 N N 1.040 119.799 118.700 0.097 0.000 2.648 204 N HA -0.110 4.630 4.740 0.000 0.000 0.265 204 N C -0.872 174.673 175.510 0.058 0.000 1.100 204 N CA 1.452 54.537 53.050 0.058 0.000 0.715 204 N CB -1.595 36.915 38.487 0.037 0.000 0.881 204 N HN 0.672 nan 8.380 nan 0.000 0.548 205 T N 0.992 115.592 114.554 0.077 0.000 3.427 205 T HA 0.171 4.521 4.350 0.000 0.000 0.306 205 T C 0.436 175.141 174.700 0.009 0.000 1.733 205 T CA -0.462 61.661 62.100 0.039 0.000 1.599 205 T CB 0.507 69.395 68.868 0.034 0.000 0.964 205 T HN 0.067 nan 8.240 nan 0.000 0.701 206 K N 2.490 122.887 120.400 -0.004 0.000 2.263 206 K HA 0.537 4.857 4.320 0.000 0.000 0.282 206 K C -0.290 176.288 176.600 -0.036 0.000 1.089 206 K CA -0.384 55.889 56.287 -0.024 0.000 0.907 206 K CB 0.943 33.432 32.500 -0.017 0.000 1.148 206 K HN 0.227 nan 8.250 nan 0.000 0.470 207 V N 0.666 120.544 119.914 -0.059 0.000 3.103 207 V HA 0.465 4.585 4.120 0.000 0.000 0.318 207 V C -0.355 175.695 176.094 -0.073 0.000 1.114 207 V CA -0.988 61.273 62.300 -0.064 0.000 1.020 207 V CB 2.254 34.025 31.823 -0.087 0.000 1.085 207 V HN 0.655 nan 8.190 nan 0.000 0.446 208 D N 1.211 121.577 120.400 -0.057 0.000 2.354 208 D HA 0.267 4.907 4.640 0.000 0.000 0.230 208 D C -1.243 175.045 176.300 -0.020 0.000 1.361 208 D CA -0.470 53.500 54.000 -0.050 0.000 0.992 208 D CB 2.061 42.846 40.800 -0.026 0.000 1.409 208 D HN 0.454 nan 8.370 nan 0.000 0.573 209 K N 2.070 122.456 120.400 -0.024 0.000 2.354 209 K HA 0.139 4.459 4.320 0.000 0.000 0.257 209 K C -0.104 176.546 176.600 0.083 0.000 1.062 209 K CA -0.638 55.663 56.287 0.024 0.000 0.971 209 K CB 0.845 33.354 32.500 0.015 0.000 1.305 209 K HN 0.104 nan 8.250 nan 0.000 0.449 210 K N 3.346 123.808 120.400 0.103 0.000 2.437 210 K HA 0.007 4.327 4.320 0.000 0.000 0.277 210 K C -0.687 176.021 176.600 0.179 0.000 1.073 210 K CA -0.016 56.365 56.287 0.157 0.000 1.105 210 K CB 0.351 32.922 32.500 0.118 0.000 0.881 210 K HN 0.241 nan 8.250 nan 0.000 0.475 211 V N 6.298 126.365 119.914 0.255 0.000 2.387 211 V HA 0.033 4.153 4.120 0.000 0.000 0.260 211 V C -0.006 176.196 176.094 0.180 0.000 1.054 211 V CA -0.016 62.415 62.300 0.219 0.000 0.967 211 V CB 0.379 32.359 31.823 0.260 0.000 1.036 211 V HN 0.776 nan 8.190 nan 0.000 0.481 212 E N 6.459 126.738 120.200 0.133 0.000 2.266 212 E HA 0.398 4.748 4.350 0.000 0.000 0.277 212 E C -2.278 174.373 176.600 0.086 0.000 1.018 212 E CA -1.711 54.753 56.400 0.106 0.000 0.840 212 E CB 0.905 30.655 29.700 0.082 0.000 1.082 212 E HN 0.467 nan 8.360 nan 0.000 0.395 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.133 63.100 0.056 0.000 0.800 213 P CB 0.000 31.731 31.700 0.051 0.000 0.726