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 3f5s_1_B DATA FIRST_RESID 5 DATA SEQUENCE QDLLNDRIIL VTGASDGIGR EAAMTYARYG ATVILLGRNE EKLRQVASHI DATA SEQUENCE NEETGRQPQW FILDLLTCTS ENCQQLAQRI VVNYPRLDGV LHNAGLLGDV DATA SEQUENCE CPMSEQNPQV WQDVMQINVN ATFMLTQALL PLLLKSDAGS LVFTSSSVGR DATA SEQUENCE QGRANWGAYA ASKFATEGMM QVLADEYQQR LRVNCINPGG TRTXXXXXXX DATA SEQUENCE XXXXPQKLKT PADIMPLYLW LMGDDSRRKT GMTFDAQP 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.961 176.000 -0.065 0.000 1.003 5 Q CA 0.000 55.733 55.803 -0.116 0.000 1.022 5 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 6 D N 1.378 121.817 120.400 0.066 0.000 2.501 6 D HA 0.060 4.701 4.640 0.002 0.000 0.224 6 D C 1.446 177.815 176.300 0.115 0.000 1.202 6 D CA -0.121 53.920 54.000 0.068 0.000 0.829 6 D CB 0.383 41.204 40.800 0.035 0.000 1.023 6 D HN 0.372 nan 8.370 nan 0.000 0.499 7 L N 0.327 121.676 121.223 0.209 0.000 2.089 7 L HA -0.136 4.205 4.340 0.002 0.000 0.213 7 L C 1.476 178.386 176.870 0.067 0.000 1.079 7 L CA 1.827 56.748 54.840 0.135 0.000 0.758 7 L CB -0.135 42.007 42.059 0.138 0.000 0.891 7 L HN 0.133 nan 8.230 nan 0.000 0.433 8 L N -0.662 120.619 121.223 0.097 0.000 2.965 8 L HA 0.217 4.558 4.340 0.002 0.000 0.254 8 L C 0.104 176.989 176.870 0.025 0.000 1.220 8 L CA -0.632 54.223 54.840 0.026 0.000 1.023 8 L CB -0.417 41.649 42.059 0.010 0.000 1.355 8 L HN 0.114 nan 8.230 nan 0.000 0.545 9 N N 1.366 120.088 118.700 0.035 0.000 2.356 9 N HA -0.099 4.642 4.740 0.002 0.000 0.252 9 N C 0.610 176.124 175.510 0.005 0.000 1.241 9 N CA 0.731 53.794 53.050 0.021 0.000 0.861 9 N CB 0.190 38.688 38.487 0.018 0.000 1.075 9 N HN 0.126 nan 8.380 nan 0.000 0.461 10 D N -0.086 120.319 120.400 0.008 0.000 2.837 10 D HA -0.201 4.440 4.640 0.002 0.000 0.230 10 D C -0.958 175.335 176.300 -0.010 0.000 1.152 10 D CA 0.811 54.813 54.000 0.003 0.000 0.736 10 D CB -0.314 40.486 40.800 -0.001 0.000 1.084 10 D HN 0.366 nan 8.370 nan 0.000 0.429 11 R N 0.270 120.759 120.500 -0.019 0.000 2.494 11 R HA 0.582 4.923 4.340 0.002 0.000 0.305 11 R C 0.145 176.419 176.300 -0.044 0.000 0.959 11 R CA -0.809 55.261 56.100 -0.051 0.000 0.864 11 R CB 1.194 31.440 30.300 -0.090 0.000 1.159 11 R HN 0.179 nan 8.270 nan 0.000 0.446 12 I N 4.655 125.192 120.570 -0.055 0.000 2.330 12 I HA 0.422 4.593 4.170 0.002 0.000 0.289 12 I C 0.008 176.050 176.117 -0.125 0.000 1.001 12 I CA -0.401 60.863 61.300 -0.059 0.000 1.193 12 I CB 1.055 39.039 38.000 -0.027 0.000 1.345 12 I HN 0.329 nan 8.210 nan 0.000 0.461 13 I N 7.118 127.614 120.570 -0.124 0.000 2.466 13 I HA 0.370 4.541 4.170 0.002 0.000 0.289 13 I C -0.712 175.349 176.117 -0.093 0.000 1.026 13 I CA -0.615 60.598 61.300 -0.145 0.000 1.078 13 I CB 2.428 40.302 38.000 -0.211 0.000 1.249 13 I HN 0.436 nan 8.210 nan 0.000 0.429 14 L N 7.592 128.743 121.223 -0.120 0.000 2.289 14 L HA 0.651 4.992 4.340 0.002 0.000 0.285 14 L C -1.100 175.745 176.870 -0.043 0.000 1.049 14 L CA -0.473 54.312 54.840 -0.091 0.000 0.804 14 L CB 1.403 43.369 42.059 -0.156 0.000 1.195 14 L HN 0.339 nan 8.230 nan 0.000 0.428 15 V N 3.620 123.548 119.914 0.023 0.000 2.407 15 V HA 0.383 4.504 4.120 0.002 0.000 0.291 15 V C 0.303 176.423 176.094 0.043 0.000 1.018 15 V CA -0.474 61.858 62.300 0.052 0.000 0.842 15 V CB 1.758 33.638 31.823 0.095 0.000 0.996 15 V HN 0.890 nan 8.190 nan 0.000 0.426 16 T N 0.973 115.547 114.554 0.032 0.000 2.874 16 T HA 0.569 4.920 4.350 0.002 0.000 0.281 16 T C 1.033 175.782 174.700 0.082 0.000 0.994 16 T CA 0.341 62.482 62.100 0.069 0.000 1.015 16 T CB 1.431 70.359 68.868 0.101 0.000 1.028 16 T HN 1.982 nan 8.240 nan 0.000 0.523 17 G N 0.409 109.258 108.800 0.083 0.000 2.323 17 G HA2 -0.075 3.886 3.960 0.002 0.000 0.292 17 G HA3 -0.075 3.886 3.960 0.002 0.000 0.292 17 G C 0.847 175.774 174.900 0.044 0.000 1.040 17 G CA 0.160 45.301 45.100 0.067 0.000 0.942 17 G HN 1.528 nan 8.290 nan 0.000 0.506 18 A N -0.665 122.180 122.820 0.042 0.000 2.209 18 A HA 0.410 4.731 4.320 0.002 0.000 0.212 18 A C 2.320 179.905 177.584 0.003 0.000 1.158 18 A CA 1.958 54.011 52.037 0.027 0.000 0.742 18 A CB -0.072 18.957 19.000 0.048 0.000 0.790 18 A HN 0.868 nan 8.150 nan 0.000 0.472 19 S N 0.359 116.056 115.700 -0.005 0.000 2.524 19 S HA 0.023 4.494 4.470 0.002 0.000 0.216 19 S C 0.648 175.235 174.600 -0.021 0.000 0.987 19 S CA 0.165 58.350 58.200 -0.025 0.000 0.909 19 S CB -0.157 63.017 63.200 -0.043 0.000 0.781 19 S HN 0.869 nan 8.310 nan 0.000 0.521 20 D N 0.768 121.162 120.400 -0.010 0.000 2.451 20 D HA 0.320 4.961 4.640 0.002 0.000 0.259 20 D C 1.568 177.855 176.300 -0.022 0.000 1.201 20 D CA -0.066 53.928 54.000 -0.010 0.000 1.028 20 D CB -0.044 40.760 40.800 0.007 0.000 1.095 20 D HN -0.003 nan 8.370 nan 0.000 0.539 21 G N -0.129 108.657 108.800 -0.022 0.000 2.480 21 G HA2 -0.220 3.741 3.960 0.002 0.000 0.216 21 G HA3 -0.220 3.741 3.960 0.002 0.000 0.216 21 G C 1.732 176.593 174.900 -0.065 0.000 1.200 21 G CA 0.960 46.038 45.100 -0.036 0.000 0.782 21 G HN 0.562 nan 8.290 nan 0.000 0.554 22 I N 1.235 121.764 120.570 -0.068 0.000 2.252 22 I HA -0.043 4.128 4.170 0.002 0.000 0.245 22 I C 3.072 179.088 176.117 -0.170 0.000 1.102 22 I CA 0.902 62.115 61.300 -0.144 0.000 1.385 22 I CB -0.409 37.528 38.000 -0.104 0.000 1.064 22 I HN 0.263 nan 8.210 nan 0.000 0.414 23 G N 0.437 109.190 108.800 -0.078 0.000 2.421 23 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 23 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 23 G C 1.832 176.685 174.900 -0.078 0.000 1.171 23 G CA 0.407 45.473 45.100 -0.057 0.000 0.775 23 G HN 0.239 nan 8.290 nan 0.000 0.543 24 R N -0.126 120.338 120.500 -0.060 0.000 2.081 24 R HA -0.074 4.267 4.340 0.002 0.000 0.235 24 R C 2.522 178.777 176.300 -0.075 0.000 1.131 24 R CA 1.526 57.601 56.100 -0.042 0.000 0.960 24 R CB -0.172 30.118 30.300 -0.018 0.000 0.856 24 R HN 0.367 nan 8.270 nan 0.000 0.436 25 E N 0.272 120.399 120.200 -0.122 0.000 2.072 25 E HA -0.098 4.253 4.350 0.002 0.000 0.191 25 E C 1.706 178.149 176.600 -0.261 0.000 0.985 25 E CA 1.449 57.755 56.400 -0.157 0.000 0.801 25 E CB -0.093 29.502 29.700 -0.176 0.000 0.750 25 E HN 0.337 nan 8.360 nan 0.000 0.452 26 A N 0.811 123.404 122.820 -0.378 0.000 1.877 26 A HA -0.079 4.242 4.320 0.002 0.000 0.216 26 A C 2.440 179.670 177.584 -0.590 0.000 1.186 26 A CA 2.090 53.750 52.037 -0.628 0.000 0.620 26 A CB -1.083 17.572 19.000 -0.575 0.000 0.822 26 A HN 0.372 nan 8.150 nan 0.000 0.443 27 A N -0.808 121.863 122.820 -0.248 0.000 1.883 27 A HA -0.155 4.166 4.320 0.002 0.000 0.217 27 A C 2.227 179.787 177.584 -0.039 0.000 1.186 27 A CA 2.403 54.400 52.037 -0.066 0.000 0.624 27 A CB -0.521 18.480 19.000 0.002 0.000 0.822 27 A HN 0.647 nan 8.150 nan 0.000 0.444 28 M N -0.193 119.365 119.600 -0.070 0.000 2.132 28 M HA -0.083 4.398 4.480 0.002 0.000 0.263 28 M C 1.964 178.261 176.300 -0.005 0.000 1.065 28 M CA 2.531 57.805 55.300 -0.043 0.000 1.122 28 M CB -0.897 31.669 32.600 -0.057 0.000 1.365 28 M HN 0.323 nan 8.290 nan 0.000 0.411 29 T N -0.085 114.437 114.554 -0.052 0.000 2.708 29 T HA -0.141 4.210 4.350 0.002 0.000 0.266 29 T C 1.520 176.361 174.700 0.235 0.000 1.037 29 T CA 1.706 63.840 62.100 0.057 0.000 1.146 29 T CB -0.562 68.251 68.868 -0.091 0.000 0.865 29 T HN 0.347 nan 8.240 nan 0.000 0.435 30 Y N 1.642 121.995 120.300 0.089 0.000 2.165 30 Y HA 0.018 4.569 4.550 0.001 0.000 0.286 30 Y C 2.781 178.747 175.900 0.109 0.000 1.155 30 Y CA 0.033 58.187 58.100 0.089 0.000 1.164 30 Y CB -1.414 37.070 38.460 0.040 0.000 0.978 30 Y HN 0.215 nan 8.280 nan 0.000 0.513 31 A N 0.297 123.254 122.820 0.229 0.000 1.902 31 A HA -0.200 4.121 4.320 0.002 0.000 0.217 31 A C 2.382 180.027 177.584 0.102 0.000 1.181 31 A CA 1.536 53.652 52.037 0.132 0.000 0.623 31 A CB -0.576 18.468 19.000 0.074 0.000 0.818 31 A HN 0.395 nan 8.150 nan 0.000 0.443 32 R N -1.994 118.571 120.500 0.108 0.000 2.120 32 R HA -0.136 4.205 4.340 0.002 0.000 0.234 32 R C 1.079 177.342 176.300 -0.061 0.000 1.123 32 R CA 1.536 57.644 56.100 0.013 0.000 0.975 32 R CB -0.363 29.942 30.300 0.009 0.000 0.866 32 R HN 0.663 nan 8.270 nan 0.000 0.446 33 Y N -0.662 119.674 120.300 0.059 0.000 2.462 33 Y HA 0.157 4.708 4.550 0.002 0.000 0.293 33 Y C 1.476 177.399 175.900 0.038 0.000 1.195 33 Y CA 0.656 58.788 58.100 0.055 0.000 1.276 33 Y CB 0.822 39.332 38.460 0.083 0.000 1.082 33 Y HN 0.310 nan 8.280 nan 0.000 0.514 34 G N -0.874 107.998 108.800 0.121 0.000 2.211 34 G HA2 -0.154 3.807 3.960 0.002 0.000 0.201 34 G HA3 -0.154 3.807 3.960 0.002 0.000 0.201 34 G C 0.428 175.368 174.900 0.067 0.000 0.997 34 G CA -0.319 44.823 45.100 0.070 0.000 0.652 34 G HN 0.538 nan 8.290 nan 0.000 0.500 35 A N 0.324 123.197 122.820 0.089 0.000 2.386 35 A HA 0.641 4.962 4.320 0.002 0.000 0.248 35 A C 0.664 178.288 177.584 0.066 0.000 1.082 35 A CA 1.141 53.212 52.037 0.056 0.000 0.789 35 A CB 0.318 19.342 19.000 0.040 0.000 1.025 35 A HN 0.721 nan 8.150 nan 0.000 0.490 36 T N 2.016 116.603 114.554 0.056 0.000 2.727 36 T HA 0.436 4.787 4.350 0.002 0.000 0.298 36 T C -0.143 174.596 174.700 0.065 0.000 0.942 36 T CA -0.098 62.055 62.100 0.087 0.000 0.997 36 T CB 0.180 69.124 68.868 0.128 0.000 0.917 36 T HN 0.396 nan 8.240 nan 0.000 0.487 37 V N 5.543 125.508 119.914 0.084 0.000 2.532 37 V HA 0.513 4.634 4.120 0.002 0.000 0.295 37 V C 0.104 176.237 176.094 0.065 0.000 1.041 37 V CA -0.842 61.504 62.300 0.076 0.000 0.926 37 V CB 1.602 33.496 31.823 0.118 0.000 0.992 37 V HN 0.763 nan 8.190 nan 0.000 0.457 38 I N 5.138 125.722 120.570 0.024 0.000 2.406 38 I HA 0.436 4.607 4.170 0.002 0.000 0.290 38 I C -0.634 175.557 176.117 0.123 0.000 0.999 38 I CA -0.398 60.941 61.300 0.065 0.000 1.124 38 I CB 1.636 39.603 38.000 -0.055 0.000 1.289 38 I HN 0.330 nan 8.210 nan 0.000 0.441 39 L N 6.866 128.206 121.223 0.195 0.000 2.307 39 L HA 0.590 4.931 4.340 0.002 0.000 0.282 39 L C -0.600 176.419 176.870 0.249 0.000 1.051 39 L CA -0.568 54.385 54.840 0.188 0.000 0.804 39 L CB 1.711 43.882 42.059 0.187 0.000 1.197 39 L HN 0.475 nan 8.230 nan 0.000 0.431 40 L N 2.240 123.571 121.223 0.178 0.000 2.365 40 L HA 0.945 5.286 4.340 0.002 0.000 0.273 40 L C -0.210 176.742 176.870 0.136 0.000 1.000 40 L CA 0.024 54.978 54.840 0.191 0.000 0.819 40 L CB 1.821 43.962 42.059 0.137 0.000 1.284 40 L HN 0.743 nan 8.230 nan 0.000 0.418 41 G N 3.054 111.937 108.800 0.138 0.000 2.548 41 G HA2 0.239 4.200 3.960 0.002 0.000 0.301 41 G HA3 0.239 4.200 3.960 0.002 0.000 0.301 41 G C -0.353 174.594 174.900 0.078 0.000 1.349 41 G CA -0.630 44.519 45.100 0.082 0.000 0.792 41 G HN 0.563 nan 8.290 nan 0.000 0.481 42 R N -0.670 119.857 120.500 0.045 0.000 2.119 42 R HA 0.084 4.425 4.340 0.002 0.000 0.222 42 R C 0.455 176.763 176.300 0.014 0.000 1.088 42 R CA 0.492 56.616 56.100 0.040 0.000 0.984 42 R CB 0.136 30.452 30.300 0.028 0.000 0.884 42 R HN 0.420 nan 8.270 nan 0.000 0.447 43 N N 1.073 119.752 118.700 -0.035 0.000 2.479 43 N HA -0.038 4.703 4.740 0.002 0.000 0.261 43 N C 0.328 175.715 175.510 -0.205 0.000 0.979 43 N CA 0.049 53.049 53.050 -0.084 0.000 0.930 43 N CB 1.601 40.041 38.487 -0.078 0.000 1.172 43 N HN 0.050 nan 8.380 nan 0.000 0.499 44 E N 2.779 122.836 120.200 -0.239 0.000 2.118 44 E HA -0.234 4.117 4.350 0.002 0.000 0.195 44 E C 0.792 177.019 176.600 -0.621 0.000 0.992 44 E CA 1.465 57.519 56.400 -0.577 0.000 0.804 44 E CB 0.393 29.928 29.700 -0.275 0.000 0.741 44 E HN 0.663 nan 8.360 nan 0.000 0.458 45 E N 0.940 120.952 120.200 -0.314 0.000 2.072 45 E HA -0.123 4.228 4.350 0.002 0.000 0.191 45 E C 1.993 178.445 176.600 -0.247 0.000 0.985 45 E CA 1.446 57.703 56.400 -0.239 0.000 0.801 45 E CB -0.010 29.612 29.700 -0.130 0.000 0.750 45 E HN 0.170 nan 8.360 nan 0.000 0.452 46 K N -0.172 120.095 120.400 -0.222 0.000 2.097 46 K HA -0.073 4.248 4.320 0.002 0.000 0.205 46 K C 2.269 178.728 176.600 -0.235 0.000 1.050 46 K CA 1.196 57.375 56.287 -0.180 0.000 0.938 46 K CB -0.194 32.230 32.500 -0.126 0.000 0.718 46 K HN 0.190 nan 8.250 nan 0.000 0.442 47 L N 0.650 121.648 121.223 -0.375 0.000 2.046 47 L HA -0.150 4.191 4.340 0.002 0.000 0.208 47 L C 2.755 179.307 176.870 -0.529 0.000 1.077 47 L CA 1.123 55.693 54.840 -0.450 0.000 0.747 47 L CB -0.431 41.255 42.059 -0.622 0.000 0.896 47 L HN 0.181 nan 8.230 nan 0.000 0.432 48 R N 0.308 120.379 120.500 -0.715 0.000 2.091 48 R HA -0.222 4.119 4.340 0.002 0.000 0.238 48 R C 2.252 178.472 176.300 -0.133 0.000 1.136 48 R CA 1.790 57.670 56.100 -0.366 0.000 0.959 48 R CB -0.120 30.032 30.300 -0.246 0.000 0.856 48 R HN 0.462 nan 8.270 nan 0.000 0.437 49 Q N -0.377 119.340 119.800 -0.139 0.000 2.079 49 Q HA -0.095 4.246 4.340 0.002 0.000 0.200 49 Q C 2.186 178.180 176.000 -0.011 0.000 0.974 49 Q CA 1.607 57.374 55.803 -0.061 0.000 0.840 49 Q CB 0.081 28.774 28.738 -0.075 0.000 0.898 49 Q HN 0.180 nan 8.270 nan 0.000 0.430 50 V N 1.042 120.936 119.914 -0.033 0.000 2.343 50 V HA -0.294 3.827 4.120 0.002 0.000 0.247 50 V C 2.255 178.387 176.094 0.063 0.000 1.051 50 V CA 1.866 64.184 62.300 0.030 0.000 1.036 50 V CB -0.992 30.831 31.823 0.000 0.000 0.654 50 V HN 0.420 nan 8.190 nan 0.000 0.451 51 A N -0.657 122.190 122.820 0.045 0.000 1.902 51 A HA -0.233 4.088 4.320 0.002 0.000 0.217 51 A C 2.566 180.198 177.584 0.080 0.000 1.181 51 A CA 2.189 54.280 52.037 0.090 0.000 0.623 51 A CB -0.785 18.321 19.000 0.177 0.000 0.818 51 A HN 0.493 nan 8.150 nan 0.000 0.443 52 S N -1.172 114.573 115.700 0.076 0.000 2.368 52 S HA -0.259 4.212 4.470 0.002 0.000 0.225 52 S C 2.069 176.726 174.600 0.095 0.000 1.030 52 S CA 1.924 60.169 58.200 0.074 0.000 0.999 52 S CB -0.521 62.715 63.200 0.059 0.000 0.844 52 S HN 0.802 nan 8.310 nan 0.000 0.459 53 H N 1.101 120.172 119.070 0.001 0.000 2.357 53 H HA 0.123 4.680 4.556 0.002 0.000 0.301 53 H C 1.869 177.200 175.328 0.005 0.000 1.082 53 H CA 2.046 58.093 56.048 -0.002 0.000 1.342 53 H CB -0.572 29.183 29.762 -0.012 0.000 1.389 53 H HN 0.466 nan 8.280 nan 0.000 0.511 54 I N 0.148 120.653 120.570 -0.109 0.000 2.226 54 I HA -0.285 3.886 4.170 0.002 0.000 0.245 54 I C 2.329 178.390 176.117 -0.092 0.000 1.100 54 I CA 1.647 62.856 61.300 -0.152 0.000 1.374 54 I CB -0.406 37.569 38.000 -0.043 0.000 1.057 54 I HN 0.347 nan 8.210 nan 0.000 0.413 55 N N 1.087 119.771 118.700 -0.027 0.000 2.120 55 N HA -0.222 4.519 4.740 0.002 0.000 0.188 55 N C 1.755 177.252 175.510 -0.021 0.000 1.024 55 N CA 1.573 54.618 53.050 -0.008 0.000 0.852 55 N CB -0.007 38.492 38.487 0.021 0.000 1.003 55 N HN 0.312 nan 8.380 nan 0.000 0.424 56 E N -0.518 119.670 120.200 -0.020 0.000 2.106 56 E HA -0.133 4.218 4.350 0.002 0.000 0.192 56 E C 1.377 177.953 176.600 -0.041 0.000 0.984 56 E CA 0.882 57.277 56.400 -0.008 0.000 0.806 56 E CB 0.026 29.750 29.700 0.040 0.000 0.750 56 E HN 0.426 nan 8.360 nan 0.000 0.458 57 E N -0.524 119.609 120.200 -0.112 0.000 2.299 57 E HA -0.059 4.292 4.350 0.002 0.000 0.193 57 E C 1.900 178.449 176.600 -0.086 0.000 0.998 57 E CA 1.340 57.665 56.400 -0.125 0.000 0.851 57 E CB 0.397 29.944 29.700 -0.256 0.000 0.795 57 E HN 0.367 nan 8.360 nan 0.000 0.492 58 T N -4.813 109.698 114.554 -0.073 0.000 2.969 58 T HA 0.337 4.688 4.350 0.002 0.000 0.258 58 T C 1.525 176.208 174.700 -0.029 0.000 0.962 58 T CA 0.755 62.825 62.100 -0.049 0.000 0.903 58 T CB 0.819 69.664 68.868 -0.039 0.000 1.177 58 T HN 0.158 nan 8.240 nan 0.000 0.511 59 G N 2.176 110.962 108.800 -0.022 0.000 2.179 59 G HA2 -0.246 3.715 3.960 0.002 0.000 0.260 59 G HA3 -0.246 3.715 3.960 0.002 0.000 0.260 59 G C 0.091 174.991 174.900 -0.000 0.000 0.977 59 G CA 0.029 45.123 45.100 -0.010 0.000 0.641 59 G HN 0.728 nan 8.290 nan 0.000 0.533 60 R N 0.380 120.882 120.500 0.003 0.000 2.338 60 R HA 0.500 4.841 4.340 0.002 0.000 0.317 60 R C -0.208 176.108 176.300 0.028 0.000 0.968 60 R CA -0.558 55.554 56.100 0.019 0.000 0.849 60 R CB 1.404 31.721 30.300 0.028 0.000 1.128 60 R HN 0.320 nan 8.270 nan 0.000 0.448 61 Q N 4.170 123.992 119.800 0.038 0.000 2.368 61 Q HA 0.300 4.641 4.340 0.002 0.000 0.256 61 Q C -2.264 173.782 176.000 0.075 0.000 0.980 61 Q CA -1.986 53.849 55.803 0.053 0.000 0.887 61 Q CB 1.337 30.104 28.738 0.049 0.000 1.221 61 Q HN 0.287 nan 8.270 nan 0.000 0.458 62 P HA 0.041 nan 4.420 nan 0.000 0.275 62 P C -0.970 176.407 177.300 0.129 0.000 1.228 62 P CA -0.082 63.090 63.100 0.120 0.000 0.786 62 P CB 0.747 32.522 31.700 0.124 0.000 0.927 63 Q N 1.395 121.260 119.800 0.107 0.000 2.256 63 Q HA 0.414 4.755 4.340 0.002 0.000 0.232 63 Q C -0.552 175.442 176.000 -0.010 0.000 0.965 63 Q CA -0.236 55.536 55.803 -0.052 0.000 0.908 63 Q CB 1.084 29.781 28.738 -0.069 0.000 1.209 63 Q HN 0.572 nan 8.270 nan 0.000 0.489 64 W N 0.364 121.482 121.300 -0.303 0.000 3.031 64 W HA 0.685 5.346 4.660 0.001 0.000 0.337 64 W C -1.965 174.218 176.519 -0.559 0.000 1.187 64 W CA -0.961 56.242 57.345 -0.237 0.000 1.166 64 W CB 0.505 29.906 29.460 -0.098 0.000 1.437 64 W HN 0.497 nan 8.180 nan 0.000 0.551 65 F N 1.613 121.761 119.950 0.330 0.000 2.599 65 F HA 0.533 5.061 4.527 0.002 0.000 0.311 65 F C 0.064 176.043 175.800 0.299 0.000 1.076 65 F CA -1.318 56.812 58.000 0.217 0.000 0.937 65 F CB 1.839 40.883 39.000 0.074 0.000 1.282 65 F HN -0.074 nan 8.300 nan 0.000 0.460 66 I N 3.420 124.247 120.570 0.428 0.000 2.359 66 I HA 0.503 4.674 4.170 0.002 0.000 0.294 66 I C -0.934 175.305 176.117 0.204 0.000 0.987 66 I CA -0.594 60.882 61.300 0.295 0.000 1.225 66 I CB 1.307 39.468 38.000 0.270 0.000 1.366 66 I HN 0.426 nan 8.210 nan 0.000 0.466 67 L N 6.142 127.457 121.223 0.153 0.000 2.526 67 L HA 0.446 4.787 4.340 0.002 0.000 0.263 67 L C -1.102 175.822 176.870 0.091 0.000 0.943 67 L CA -0.233 54.673 54.840 0.111 0.000 0.859 67 L CB 2.012 44.131 42.059 0.099 0.000 1.313 67 L HN 0.448 nan 8.230 nan 0.000 0.406 68 D N 4.454 124.899 120.400 0.075 0.000 2.412 68 D HA 0.274 4.915 4.640 0.002 0.000 0.224 68 D C 0.950 177.287 176.300 0.063 0.000 1.093 68 D CA -0.136 53.903 54.000 0.065 0.000 0.850 68 D CB 1.014 41.847 40.800 0.056 0.000 1.046 68 D HN 0.660 nan 8.370 nan 0.000 0.507 69 L N 3.261 124.524 121.223 0.067 0.000 2.265 69 L HA -0.138 4.203 4.340 0.002 0.000 0.215 69 L C 2.094 179.001 176.870 0.062 0.000 1.117 69 L CA 0.305 55.185 54.840 0.067 0.000 0.782 69 L CB -0.202 41.903 42.059 0.077 0.000 0.914 69 L HN 0.413 nan 8.230 nan 0.000 0.441 70 L N -0.017 121.241 121.223 0.058 0.000 2.141 70 L HA -0.146 4.195 4.340 0.002 0.000 0.209 70 L C 2.269 179.171 176.870 0.053 0.000 1.094 70 L CA 2.362 57.235 54.840 0.055 0.000 0.763 70 L CB -0.525 41.565 42.059 0.050 0.000 0.908 70 L HN 0.411 nan 8.230 nan 0.000 0.437 71 T N -4.730 109.854 114.554 0.051 0.000 3.040 71 T HA 0.148 4.499 4.350 0.002 0.000 0.266 71 T C 0.823 175.551 174.700 0.047 0.000 1.005 71 T CA 0.061 62.189 62.100 0.047 0.000 0.906 71 T CB -1.450 67.444 68.868 0.044 0.000 1.082 71 T HN 0.392 nan 8.240 nan 0.000 0.531 72 C N 3.561 122.890 119.300 0.048 0.000 2.689 72 C HA 0.688 5.149 4.460 0.002 0.000 0.409 72 C C 1.161 176.174 174.990 0.039 0.000 1.293 72 C CA -0.414 58.630 59.018 0.043 0.000 2.136 72 C CB -0.200 27.566 27.740 0.043 0.000 2.719 72 C HN 0.622 nan 8.230 nan 0.000 0.644 73 T N -0.354 114.219 114.554 0.032 0.000 2.912 73 T HA 0.338 4.689 4.350 0.002 0.000 0.280 73 T C 1.020 175.728 174.700 0.013 0.000 0.989 73 T CA 0.210 62.328 62.100 0.028 0.000 0.995 73 T CB 1.309 70.194 68.868 0.027 0.000 1.077 73 T HN 0.979 nan 8.240 nan 0.000 0.531 74 S N -0.510 115.194 115.700 0.008 0.000 2.382 74 S HA -0.159 4.312 4.470 0.002 0.000 0.228 74 S C 1.841 176.431 174.600 -0.018 0.000 1.027 74 S CA 1.414 59.602 58.200 -0.021 0.000 0.991 74 S CB -0.776 62.412 63.200 -0.019 0.000 0.823 74 S HN 0.771 nan 8.310 nan 0.000 0.469 75 E N 1.308 121.507 120.200 -0.001 0.000 2.118 75 E HA -0.174 4.177 4.350 0.002 0.000 0.195 75 E C 1.682 178.282 176.600 -0.000 0.000 0.992 75 E CA 1.357 57.757 56.400 -0.000 0.000 0.804 75 E CB -0.579 29.126 29.700 0.009 0.000 0.741 75 E HN 0.728 nan 8.360 nan 0.000 0.458 76 N N -0.600 118.104 118.700 0.007 0.000 2.166 76 N HA -0.149 4.592 4.740 0.002 0.000 0.186 76 N C 2.099 177.608 175.510 -0.001 0.000 1.019 76 N CA 1.436 54.493 53.050 0.012 0.000 0.856 76 N CB -0.158 38.344 38.487 0.025 0.000 0.993 76 N HN 0.193 nan 8.380 nan 0.000 0.426 77 C N 0.959 120.251 119.300 -0.013 0.000 2.440 77 C HA -0.053 4.408 4.460 0.002 0.000 0.278 77 C C 2.617 177.578 174.990 -0.048 0.000 1.295 77 C CA 0.515 59.514 59.018 -0.032 0.000 1.738 77 C CB -0.920 26.792 27.740 -0.047 0.000 1.987 77 C HN 0.500 nan 8.230 nan 0.000 0.492 78 Q N 0.009 119.785 119.800 -0.041 0.000 2.119 78 Q HA -0.188 4.153 4.340 0.002 0.000 0.201 78 Q C 2.410 178.386 176.000 -0.040 0.000 0.972 78 Q CA 1.119 56.896 55.803 -0.042 0.000 0.847 78 Q CB -0.195 28.525 28.738 -0.030 0.000 0.903 78 Q HN 0.650 nan 8.270 nan 0.000 0.433 79 Q N 0.448 120.232 119.800 -0.027 0.000 2.124 79 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 79 Q C 2.225 178.198 176.000 -0.044 0.000 0.977 79 Q CA 0.916 56.707 55.803 -0.021 0.000 0.850 79 Q CB -0.301 28.437 28.738 0.001 0.000 0.901 79 Q HN 0.320 nan 8.270 nan 0.000 0.429 80 L N 0.723 121.910 121.223 -0.060 0.000 2.017 80 L HA -0.112 4.229 4.340 0.002 0.000 0.208 80 L C 2.177 178.921 176.870 -0.211 0.000 1.073 80 L CA 2.270 57.031 54.840 -0.131 0.000 0.745 80 L CB -0.872 41.121 42.059 -0.110 0.000 0.894 80 L HN 0.112 nan 8.230 nan 0.000 0.432 81 A N -0.963 121.766 122.820 -0.151 0.000 1.908 81 A HA -0.299 4.022 4.320 0.002 0.000 0.218 81 A C 2.217 179.728 177.584 -0.122 0.000 1.181 81 A CA 2.069 54.017 52.037 -0.149 0.000 0.627 81 A CB -0.705 18.234 19.000 -0.102 0.000 0.818 81 A HN 0.711 nan 8.150 nan 0.000 0.445 82 Q N -1.060 118.689 119.800 -0.084 0.000 2.124 82 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 82 Q C 2.330 178.300 176.000 -0.050 0.000 0.977 82 Q CA 1.218 56.990 55.803 -0.052 0.000 0.850 82 Q CB -0.150 28.570 28.738 -0.030 0.000 0.901 82 Q HN 0.488 nan 8.270 nan 0.000 0.429 83 R N 0.426 120.879 120.500 -0.079 0.000 2.075 83 R HA -0.061 4.280 4.340 0.002 0.000 0.232 83 R C 2.174 178.439 176.300 -0.059 0.000 1.126 83 R CA 1.027 57.108 56.100 -0.030 0.000 0.963 83 R CB -0.599 29.706 30.300 0.008 0.000 0.858 83 R HN 0.363 nan 8.270 nan 0.000 0.435 84 I N 0.485 120.906 120.570 -0.248 0.000 2.226 84 I HA -0.231 3.940 4.170 0.002 0.000 0.245 84 I C 2.280 178.451 176.117 0.090 0.000 1.100 84 I CA 1.035 62.259 61.300 -0.127 0.000 1.374 84 I CB -0.302 37.519 38.000 -0.299 0.000 1.057 84 I HN -0.117 nan 8.210 nan 0.000 0.413 85 V N 0.509 120.427 119.914 0.007 0.000 2.594 85 V HA -0.205 3.916 4.120 0.002 0.000 0.253 85 V C 2.405 178.514 176.094 0.026 0.000 1.069 85 V CA 1.248 63.562 62.300 0.023 0.000 1.082 85 V CB -0.222 31.596 31.823 -0.008 0.000 0.680 85 V HN 0.257 nan 8.190 nan 0.000 0.469 86 V N 0.474 120.403 119.914 0.025 0.000 2.407 86 V HA -0.263 3.858 4.120 0.002 0.000 0.248 86 V C 1.781 177.855 176.094 -0.033 0.000 1.055 86 V CA 2.558 64.861 62.300 0.003 0.000 1.049 86 V CB -0.781 31.050 31.823 0.014 0.000 0.662 86 V HN 0.663 nan 8.190 nan 0.000 0.455 87 N N -2.548 116.127 118.700 -0.042 0.000 2.250 87 N HA 0.170 4.911 4.740 0.002 0.000 0.190 87 N C -0.604 174.588 175.510 -0.530 0.000 1.116 87 N CA -0.038 52.840 53.050 -0.288 0.000 0.881 87 N CB 0.587 38.835 38.487 -0.398 0.000 1.006 87 N HN 0.449 nan 8.380 nan 0.000 0.491 88 Y N -0.516 119.783 120.300 -0.002 0.000 2.442 88 Y HA 0.344 4.895 4.550 0.002 0.000 0.344 88 Y C -1.943 173.941 175.900 -0.026 0.000 0.976 88 Y CA -1.967 56.126 58.100 -0.011 0.000 1.040 88 Y CB 1.998 40.450 38.460 -0.013 0.000 1.228 88 Y HN -0.119 nan 8.280 nan 0.000 0.451 89 P HA 0.074 nan 4.420 nan 0.000 0.251 89 P C -0.570 176.751 177.300 0.035 0.000 1.223 89 P CA 0.673 63.802 63.100 0.048 0.000 0.796 89 P CB 0.936 32.650 31.700 0.024 0.000 1.068 90 R N -1.652 118.874 120.500 0.045 0.000 2.774 90 R HA 0.529 4.870 4.340 0.002 0.000 0.279 90 R C -1.898 174.384 176.300 -0.030 0.000 1.022 90 R CA -0.972 55.125 56.100 -0.004 0.000 0.855 90 R CB 0.229 30.520 30.300 -0.015 0.000 1.279 90 R HN -0.179 nan 8.270 nan 0.000 0.485 91 L N 1.269 122.446 121.223 -0.076 0.000 2.333 91 L HA 0.385 4.726 4.340 0.002 0.000 0.280 91 L C -0.018 176.782 176.870 -0.116 0.000 1.004 91 L CA -0.766 54.003 54.840 -0.117 0.000 0.820 91 L CB 2.089 44.055 42.059 -0.155 0.000 1.247 91 L HN 0.728 nan 8.230 nan 0.000 0.416 92 D N 2.071 122.398 120.400 -0.120 0.000 2.305 92 D HA 0.123 4.764 4.640 0.002 0.000 0.206 92 D C 0.706 176.906 176.300 -0.167 0.000 0.974 92 D CA 0.539 54.461 54.000 -0.129 0.000 0.871 92 D CB 1.094 41.824 40.800 -0.117 0.000 0.947 92 D HN 0.661 nan 8.370 nan 0.000 0.516 93 G N -0.163 108.524 108.800 -0.188 0.000 2.733 93 G HA2 0.475 4.436 3.960 0.002 0.000 0.297 93 G HA3 0.475 4.436 3.960 0.002 0.000 0.297 93 G C -1.564 173.205 174.900 -0.217 0.000 1.422 93 G CA -0.360 44.611 45.100 -0.215 0.000 0.942 93 G HN -0.072 nan 8.290 nan 0.000 0.510 94 V N 1.885 121.652 119.914 -0.246 0.000 2.525 94 V HA 0.516 4.636 4.120 0.002 0.000 0.299 94 V C -0.835 175.067 176.094 -0.321 0.000 1.034 94 V CA -0.751 61.362 62.300 -0.311 0.000 0.863 94 V CB 1.559 33.129 31.823 -0.422 0.000 0.999 94 V HN 0.749 nan 8.190 nan 0.000 0.423 95 L N 5.206 126.303 121.223 -0.210 0.000 2.276 95 L HA 0.556 4.897 4.340 0.002 0.000 0.286 95 L C -0.206 176.584 176.870 -0.133 0.000 1.024 95 L CA 0.066 54.851 54.840 -0.092 0.000 0.826 95 L CB 0.738 42.888 42.059 0.152 0.000 1.211 95 L HN 0.570 nan 8.230 nan 0.000 0.422 96 H N 4.413 123.438 119.070 -0.074 0.000 2.969 96 H HA 0.163 4.720 4.556 0.002 0.000 0.269 96 H C 0.156 175.532 175.328 0.081 0.000 1.223 96 H CA 0.171 56.209 56.048 -0.017 0.000 1.400 96 H CB 0.615 30.340 29.762 -0.060 0.000 1.500 96 H HN 0.739 nan 8.280 nan 0.000 0.486 97 N N 2.176 120.995 118.700 0.199 0.000 2.294 97 N HA 0.047 4.788 4.740 0.002 0.000 0.186 97 N C 0.392 176.001 175.510 0.165 0.000 1.107 97 N CA -0.068 53.094 53.050 0.186 0.000 0.884 97 N CB 0.530 39.106 38.487 0.148 0.000 1.030 97 N HN 0.501 nan 8.380 nan 0.000 0.482 98 A N -0.205 122.711 122.820 0.160 0.000 2.531 98 A HA 0.521 4.842 4.320 0.002 0.000 0.236 98 A C 0.657 178.330 177.584 0.148 0.000 1.062 98 A CA 0.730 52.849 52.037 0.138 0.000 0.760 98 A CB -0.400 18.680 19.000 0.133 0.000 0.995 98 A HN 0.437 nan 8.150 nan 0.000 0.501 99 G N -0.440 108.441 108.800 0.135 0.000 2.489 99 G HA2 0.556 4.517 3.960 0.002 0.000 0.291 99 G HA3 0.556 4.517 3.960 0.002 0.000 0.291 99 G C -1.896 173.089 174.900 0.140 0.000 1.487 99 G CA -0.538 44.658 45.100 0.159 0.000 0.795 99 G HN 1.385 nan 8.290 nan 0.000 0.513 100 L N 0.667 121.986 121.223 0.160 0.000 2.385 100 L HA 0.687 5.028 4.340 0.002 0.000 0.273 100 L C 0.708 177.667 176.870 0.148 0.000 0.990 100 L CA -0.807 54.100 54.840 0.112 0.000 0.821 100 L CB 1.901 44.008 42.059 0.080 0.000 1.279 100 L HN 0.639 nan 8.230 nan 0.000 0.412 101 L N 4.636 125.859 121.223 0.000 0.000 2.127 101 L HA 0.531 4.872 4.340 0.002 0.000 0.203 101 L C 1.162 178.000 176.870 -0.052 0.000 1.080 101 L CA 1.702 56.432 54.840 -0.184 0.000 0.768 101 L CB -0.765 41.126 42.059 -0.280 0.000 0.924 101 L HN 0.970 nan 8.230 nan 0.000 0.444 102 G N -0.546 108.235 108.800 -0.031 0.000 2.562 102 G HA2 -0.273 3.688 3.960 0.002 0.000 0.250 102 G HA3 -0.273 3.688 3.960 0.002 0.000 0.250 102 G C -0.757 174.108 174.900 -0.058 0.000 1.269 102 G CA -0.008 45.083 45.100 -0.015 0.000 0.919 102 G HN 0.366 nan 8.290 nan 0.000 0.574 103 D N 0.216 120.598 120.400 -0.029 0.000 2.350 103 D HA 0.455 5.096 4.640 0.002 0.000 0.249 103 D C 0.258 176.474 176.300 -0.139 0.000 1.119 103 D CA 0.071 54.037 54.000 -0.057 0.000 0.886 103 D CB 1.614 42.419 40.800 0.008 0.000 1.195 103 D HN 0.433 nan 8.370 nan 0.000 0.437 104 V N 3.223 123.004 119.914 -0.223 0.000 2.275 104 V HA 0.383 4.504 4.120 0.002 0.000 0.272 104 V C 0.112 176.063 176.094 -0.239 0.000 1.028 104 V CA -0.418 61.656 62.300 -0.377 0.000 0.810 104 V CB 0.212 31.674 31.823 -0.602 0.000 1.043 104 V HN 0.866 nan 8.190 nan 0.000 0.453 105 C N 3.518 122.722 119.300 -0.160 0.000 3.197 105 C HA 0.614 5.075 4.460 0.002 0.000 0.343 105 C C -3.281 171.694 174.990 -0.025 0.000 1.291 105 C CA -1.516 57.455 59.018 -0.079 0.000 1.191 105 C CB 1.453 29.163 27.740 -0.051 0.000 1.444 105 C HN 0.521 nan 8.230 nan 0.000 0.468 106 P HA 0.150 nan 4.420 nan 0.000 0.269 106 P C 1.198 178.523 177.300 0.041 0.000 1.217 106 P CA 0.014 63.128 63.100 0.023 0.000 0.783 106 P CB 0.402 32.111 31.700 0.014 0.000 0.898 107 M N 1.161 120.795 119.600 0.057 0.000 2.202 107 M HA -0.144 4.337 4.480 0.002 0.000 0.262 107 M C 1.791 178.097 176.300 0.010 0.000 1.063 107 M CA 2.184 57.518 55.300 0.056 0.000 1.097 107 M CB -1.838 30.790 32.600 0.047 0.000 1.382 107 M HN 0.437 nan 8.290 nan 0.000 0.413 108 S N -0.379 115.323 115.700 0.002 0.000 2.474 108 S HA -0.077 4.394 4.470 0.002 0.000 0.235 108 S C 1.364 175.959 174.600 -0.009 0.000 0.997 108 S CA 0.837 59.029 58.200 -0.012 0.000 0.949 108 S CB -0.155 63.039 63.200 -0.010 0.000 0.766 108 S HN 0.434 nan 8.310 nan 0.000 0.517 109 E N 0.451 120.653 120.200 0.004 0.000 2.490 109 E HA 0.199 4.550 4.350 0.002 0.000 0.209 109 E C 0.073 176.686 176.600 0.021 0.000 0.971 109 E CA 0.004 56.407 56.400 0.006 0.000 0.988 109 E CB -0.157 29.543 29.700 0.001 0.000 1.029 109 E HN 0.553 nan 8.360 nan 0.000 0.496 110 Q N 1.865 121.692 119.800 0.045 0.000 2.286 110 Q HA -0.005 4.336 4.340 0.002 0.000 0.290 110 Q C 0.416 176.464 176.000 0.080 0.000 1.049 110 Q CA 0.288 56.150 55.803 0.098 0.000 0.923 110 Q CB 0.414 29.271 28.738 0.199 0.000 1.183 110 Q HN 0.133 nan 8.270 nan 0.000 0.383 111 N N 4.021 122.776 118.700 0.092 0.000 2.470 111 N HA 0.046 4.787 4.740 0.002 0.000 0.268 111 N C -1.976 173.603 175.510 0.115 0.000 1.136 111 N CA -1.458 51.637 53.050 0.074 0.000 0.961 111 N CB 1.120 39.645 38.487 0.063 0.000 1.067 111 N HN 0.171 nan 8.380 nan 0.000 0.468 112 P HA -0.092 nan 4.420 nan 0.000 0.219 112 P C 1.068 178.449 177.300 0.135 0.000 1.150 112 P CA 0.935 64.075 63.100 0.067 0.000 0.814 112 P CB 0.376 32.066 31.700 -0.017 0.000 0.787 113 Q N -0.026 119.834 119.800 0.100 0.000 2.079 113 Q HA -0.099 4.242 4.340 0.002 0.000 0.200 113 Q C 1.906 177.983 176.000 0.128 0.000 0.974 113 Q CA 1.574 57.438 55.803 0.101 0.000 0.840 113 Q CB -1.289 27.488 28.738 0.065 0.000 0.898 113 Q HN -0.017 nan 8.270 nan 0.000 0.430 114 V N 0.201 120.191 119.914 0.127 0.000 2.343 114 V HA -0.237 3.884 4.120 0.002 0.000 0.247 114 V C 1.973 178.167 176.094 0.166 0.000 1.051 114 V CA 1.870 64.241 62.300 0.119 0.000 1.036 114 V CB -0.950 30.928 31.823 0.093 0.000 0.654 114 V HN 0.604 nan 8.190 nan 0.000 0.451 115 W N 1.055 122.375 121.300 0.033 0.000 2.335 115 W HA -0.276 4.385 4.660 0.001 0.000 0.311 115 W C 2.438 178.982 176.519 0.043 0.000 1.213 115 W CA 2.405 59.775 57.345 0.042 0.000 1.274 115 W CB -0.462 29.016 29.460 0.030 0.000 1.148 115 W HN 0.360 nan 8.180 nan 0.000 0.498 116 Q N 0.181 120.208 119.800 0.379 0.000 2.124 116 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 116 Q C 1.683 177.756 176.000 0.121 0.000 0.977 116 Q CA 2.086 58.043 55.803 0.256 0.000 0.850 116 Q CB -0.291 28.564 28.738 0.195 0.000 0.901 116 Q HN 0.079 nan 8.270 nan 0.000 0.429 117 D N -0.245 120.214 120.400 0.098 0.000 2.117 117 D HA -0.121 4.520 4.640 0.002 0.000 0.198 117 D C 1.974 178.296 176.300 0.037 0.000 0.982 117 D CA 0.933 54.972 54.000 0.064 0.000 0.828 117 D CB -0.145 40.692 40.800 0.062 0.000 0.967 117 D HN 0.110 nan 8.370 nan 0.000 0.464 118 V N 1.079 120.997 119.914 0.006 0.000 2.343 118 V HA -0.244 3.877 4.120 0.002 0.000 0.247 118 V C 2.424 178.482 176.094 -0.060 0.000 1.051 118 V CA 1.240 63.524 62.300 -0.026 0.000 1.036 118 V CB -0.299 31.471 31.823 -0.088 0.000 0.654 118 V HN 0.225 nan 8.190 nan 0.000 0.451 119 M N -0.798 118.737 119.600 -0.109 0.000 2.175 119 M HA -0.154 4.327 4.480 0.002 0.000 0.264 119 M C 2.229 178.529 176.300 0.001 0.000 1.063 119 M CA 1.673 56.925 55.300 -0.080 0.000 1.119 119 M CB -1.139 31.428 32.600 -0.054 0.000 1.377 119 M HN 0.403 nan 8.290 nan 0.000 0.415 120 Q N 0.813 120.632 119.800 0.031 0.000 2.079 120 Q HA -0.029 4.312 4.340 0.002 0.000 0.200 120 Q C 1.789 177.823 176.000 0.056 0.000 0.974 120 Q CA 1.614 57.450 55.803 0.055 0.000 0.840 120 Q CB -0.234 28.542 28.738 0.063 0.000 0.898 120 Q HN 0.557 nan 8.270 nan 0.000 0.430 121 I N 0.123 120.723 120.570 0.050 0.000 2.235 121 I HA -0.189 3.982 4.170 0.002 0.000 0.241 121 I C 1.523 177.674 176.117 0.057 0.000 1.085 121 I CA 0.968 62.304 61.300 0.060 0.000 1.378 121 I CB -0.287 37.752 38.000 0.066 0.000 1.076 121 I HN 0.190 nan 8.210 nan 0.000 0.415 122 N N 0.061 118.785 118.700 0.039 0.000 2.300 122 N HA -0.060 4.681 4.740 0.002 0.000 0.179 122 N C 1.557 177.069 175.510 0.003 0.000 1.016 122 N CA 1.050 54.115 53.050 0.025 0.000 0.876 122 N CB 0.042 38.524 38.487 -0.009 0.000 0.979 122 N HN 0.196 nan 8.380 nan 0.000 0.432 123 V N 0.252 120.167 119.914 0.002 0.000 2.870 123 V HA 0.115 4.236 4.120 0.002 0.000 0.232 123 V C 1.514 177.654 176.094 0.077 0.000 1.161 123 V CA 0.492 62.792 62.300 0.001 0.000 1.204 123 V CB -0.347 31.456 31.823 -0.033 0.000 1.003 123 V HN 0.078 nan 8.190 nan 0.000 0.499 124 N N 1.406 120.161 118.700 0.092 0.000 2.135 124 N HA -0.034 4.707 4.740 0.002 0.000 0.186 124 N C 1.774 177.407 175.510 0.206 0.000 1.027 124 N CA 1.731 54.888 53.050 0.178 0.000 0.849 124 N CB -0.501 38.066 38.487 0.132 0.000 1.002 124 N HN 0.466 nan 8.380 nan 0.000 0.425 125 A N 0.192 123.082 122.820 0.118 0.000 1.968 125 A HA -0.035 4.286 4.320 0.002 0.000 0.217 125 A C 2.282 179.902 177.584 0.061 0.000 1.169 125 A CA 1.551 53.637 52.037 0.081 0.000 0.638 125 A CB -0.902 18.140 19.000 0.070 0.000 0.812 125 A HN 0.262 nan 8.150 nan 0.000 0.446 126 T N -0.327 114.262 114.554 0.058 0.000 2.746 126 T HA -0.139 4.212 4.350 0.002 0.000 0.267 126 T C 1.591 176.302 174.700 0.018 0.000 1.039 126 T CA 1.648 63.731 62.100 -0.028 0.000 1.142 126 T CB -0.417 68.419 68.868 -0.053 0.000 0.866 126 T HN 0.581 nan 8.240 nan 0.000 0.444 127 F N 1.845 121.792 119.950 -0.005 0.000 2.075 127 F HA -0.063 4.465 4.527 0.001 0.000 0.297 127 F C 2.192 178.025 175.800 0.055 0.000 1.113 127 F CA 1.360 59.379 58.000 0.032 0.000 1.218 127 F CB -0.585 38.420 39.000 0.009 0.000 0.984 127 F HN 0.037 nan 8.300 nan 0.000 0.472 128 M N -0.188 119.129 119.600 -0.472 0.000 2.108 128 M HA -0.173 4.308 4.480 0.002 0.000 0.261 128 M C 2.222 178.352 176.300 -0.283 0.000 1.066 128 M CA 1.704 56.682 55.300 -0.538 0.000 1.107 128 M CB -0.684 31.795 32.600 -0.202 0.000 1.356 128 M HN 0.412 nan 8.290 nan 0.000 0.406 129 L N 0.098 121.258 121.223 -0.105 0.000 2.056 129 L HA -0.119 4.222 4.340 0.002 0.000 0.207 129 L C 2.286 179.164 176.870 0.014 0.000 1.078 129 L CA 1.916 56.751 54.840 -0.009 0.000 0.749 129 L CB -0.867 41.255 42.059 0.104 0.000 0.901 129 L HN 0.198 nan 8.230 nan 0.000 0.433 130 T N -0.820 113.772 114.554 0.064 0.000 2.684 130 T HA -0.297 4.054 4.350 0.002 0.000 0.267 130 T C 1.777 176.464 174.700 -0.021 0.000 1.036 130 T CA 1.874 64.038 62.100 0.106 0.000 1.148 130 T CB -0.252 68.751 68.868 0.226 0.000 0.863 130 T HN 0.478 nan 8.240 nan 0.000 0.436 131 Q N 0.392 120.105 119.800 -0.145 0.000 2.096 131 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 131 Q C 2.466 178.410 176.000 -0.094 0.000 0.982 131 Q CA 1.513 57.234 55.803 -0.135 0.000 0.850 131 Q CB -0.291 28.259 28.738 -0.314 0.000 0.901 131 Q HN 0.569 nan 8.270 nan 0.000 0.422 132 A N 0.193 122.946 122.820 -0.111 0.000 1.969 132 A HA -0.099 4.222 4.320 0.002 0.000 0.218 132 A C 1.786 179.324 177.584 -0.077 0.000 1.169 132 A CA 0.994 52.981 52.037 -0.084 0.000 0.635 132 A CB -0.292 18.657 19.000 -0.084 0.000 0.810 132 A HN 0.435 nan 8.150 nan 0.000 0.445 133 L N -0.873 120.303 121.223 -0.079 0.000 2.585 133 L HA 0.153 4.494 4.340 0.002 0.000 0.226 133 L C 1.959 178.769 176.870 -0.100 0.000 1.113 133 L CA -0.116 54.666 54.840 -0.097 0.000 0.876 133 L CB -0.188 41.801 42.059 -0.117 0.000 1.072 133 L HN 0.307 nan 8.230 nan 0.000 0.468 134 L N 0.602 121.775 121.223 -0.083 0.000 2.042 134 L HA -0.159 4.182 4.340 0.002 0.000 0.210 134 L C -0.184 176.637 176.870 -0.082 0.000 1.076 134 L CA 1.658 56.434 54.840 -0.107 0.000 0.749 134 L CB -1.482 40.535 42.059 -0.070 0.000 0.893 134 L HN 0.238 nan 8.230 nan 0.000 0.432 135 P HA -0.168 nan 4.420 nan 0.000 0.216 135 P C 1.942 179.215 177.300 -0.045 0.000 1.153 135 P CA 1.333 64.416 63.100 -0.029 0.000 0.848 135 P CB 0.087 31.776 31.700 -0.019 0.000 0.787 136 L N -1.497 119.689 121.223 -0.062 0.000 2.046 136 L HA -0.166 4.175 4.340 0.002 0.000 0.208 136 L C 2.463 179.284 176.870 -0.081 0.000 1.077 136 L CA 1.271 56.071 54.840 -0.067 0.000 0.747 136 L CB -0.866 41.142 42.059 -0.085 0.000 0.896 136 L HN -0.057 nan 8.230 nan 0.000 0.432 137 L N -0.729 120.428 121.223 -0.109 0.000 2.083 137 L HA -0.234 4.107 4.340 0.002 0.000 0.209 137 L C 2.356 179.163 176.870 -0.105 0.000 1.083 137 L CA 1.043 55.806 54.840 -0.128 0.000 0.752 137 L CB -0.317 41.637 42.059 -0.175 0.000 0.899 137 L HN 0.280 nan 8.230 nan 0.000 0.433 138 L N -0.517 120.654 121.223 -0.086 0.000 2.362 138 L HA -0.184 4.157 4.340 0.002 0.000 0.219 138 L C 2.187 179.040 176.870 -0.029 0.000 1.134 138 L CA 1.018 55.831 54.840 -0.044 0.000 0.807 138 L CB -0.325 41.731 42.059 -0.004 0.000 0.927 138 L HN 0.230 nan 8.230 nan 0.000 0.447 139 K N -0.823 119.555 120.400 -0.036 0.000 2.418 139 K HA 0.026 4.347 4.320 0.002 0.000 0.195 139 K C 1.097 177.678 176.600 -0.031 0.000 1.035 139 K CA -0.078 56.193 56.287 -0.026 0.000 1.003 139 K CB 0.231 32.718 32.500 -0.022 0.000 0.793 139 K HN 0.076 nan 8.250 nan 0.000 0.494 140 S N 1.156 116.828 115.700 -0.047 0.000 2.584 140 S HA -0.031 4.440 4.470 0.002 0.000 0.270 140 S C 0.621 175.196 174.600 -0.043 0.000 1.346 140 S CA -0.559 57.610 58.200 -0.052 0.000 1.018 140 S CB 0.705 63.860 63.200 -0.075 0.000 0.899 140 S HN 0.077 nan 8.310 nan 0.000 0.542 141 D N 1.987 122.362 120.400 -0.041 0.000 2.218 141 D HA 0.089 4.730 4.640 0.002 0.000 0.204 141 D C 0.457 176.732 176.300 -0.042 0.000 0.976 141 D CA 1.475 55.453 54.000 -0.036 0.000 0.853 141 D CB -0.071 40.708 40.800 -0.035 0.000 0.939 141 D HN 0.589 nan 8.370 nan 0.000 0.481 142 A N 0.210 122.994 122.820 -0.059 0.000 3.200 142 A HA 0.538 4.859 4.320 0.002 0.000 0.274 142 A C 0.419 177.947 177.584 -0.093 0.000 1.220 142 A CA -0.266 51.730 52.037 -0.069 0.000 0.904 142 A CB 0.249 19.203 19.000 -0.076 0.000 1.415 142 A HN 0.054 nan 8.150 nan 0.000 0.630 143 G N 0.470 109.213 108.800 -0.094 0.000 2.491 143 G HA2 0.443 4.404 3.960 0.002 0.000 0.238 143 G HA3 0.443 4.404 3.960 0.002 0.000 0.238 143 G C 0.149 174.968 174.900 -0.135 0.000 1.277 143 G CA 0.548 45.574 45.100 -0.123 0.000 0.851 143 G HN 0.996 nan 8.290 nan 0.000 0.573 144 S N 0.643 116.248 115.700 -0.159 0.000 2.552 144 S HA 0.487 4.958 4.470 0.002 0.000 0.314 144 S C -0.897 173.596 174.600 -0.178 0.000 1.099 144 S CA -0.727 57.375 58.200 -0.162 0.000 1.070 144 S CB 1.030 64.116 63.200 -0.190 0.000 0.998 144 S HN 0.647 nan 8.310 nan 0.000 0.474 145 L N 6.700 127.828 121.223 -0.159 0.000 2.305 145 L HA 0.775 5.116 4.340 0.002 0.000 0.284 145 L C -1.399 175.354 176.870 -0.196 0.000 1.013 145 L CA -0.308 54.403 54.840 -0.215 0.000 0.819 145 L CB 1.502 43.449 42.059 -0.187 0.000 1.227 145 L HN 0.457 nan 8.230 nan 0.000 0.417 146 V N 5.781 125.534 119.914 -0.268 0.000 2.531 146 V HA 0.496 4.617 4.120 0.002 0.000 0.301 146 V C -0.434 175.538 176.094 -0.203 0.000 1.034 146 V CA -0.435 61.781 62.300 -0.140 0.000 0.865 146 V CB 1.381 33.162 31.823 -0.070 0.000 0.995 146 V HN 0.546 nan 8.190 nan 0.000 0.424 147 F N 1.242 121.266 119.950 0.124 0.000 2.440 147 F HA 0.587 5.115 4.527 0.002 0.000 0.328 147 F C 0.925 176.776 175.800 0.085 0.000 1.070 147 F CA -0.520 57.558 58.000 0.130 0.000 1.011 147 F CB 1.698 40.735 39.000 0.062 0.000 1.226 147 F HN 0.308 nan 8.300 nan 0.000 0.491 148 T N 1.155 115.885 114.554 0.294 0.000 2.744 148 T HA 0.381 4.732 4.350 0.002 0.000 0.291 148 T C -0.057 174.715 174.700 0.121 0.000 0.957 148 T CA -0.382 61.833 62.100 0.193 0.000 1.002 148 T CB 1.385 70.380 68.868 0.213 0.000 0.919 148 T HN 0.592 nan 8.240 nan 0.000 0.468 149 S N 2.271 118.012 115.700 0.067 0.000 2.694 149 S HA 0.882 5.353 4.470 0.002 0.000 0.286 149 S C -0.348 174.242 174.600 -0.018 0.000 1.080 149 S CA -0.544 57.639 58.200 -0.028 0.000 0.953 149 S CB 1.378 64.539 63.200 -0.065 0.000 1.313 149 S HN 0.702 nan 8.310 nan 0.000 0.555 150 S N -0.977 114.676 115.700 -0.079 0.000 2.587 150 S HA 0.353 4.824 4.470 0.002 0.000 0.269 150 S C 0.752 175.276 174.600 -0.127 0.000 1.154 150 S CA 0.234 58.402 58.200 -0.053 0.000 0.824 150 S CB 0.745 63.938 63.200 -0.012 0.000 1.118 150 S HN 0.958 nan 8.310 nan 0.000 0.462 151 S N 1.321 116.939 115.700 -0.137 0.000 2.400 151 S HA -0.130 4.341 4.470 0.002 0.000 0.232 151 S C 1.830 176.317 174.600 -0.188 0.000 1.025 151 S CA 1.767 59.870 58.200 -0.162 0.000 0.993 151 S CB -1.271 61.834 63.200 -0.159 0.000 0.808 151 S HN 1.516 nan 8.310 nan 0.000 0.478 152 V N -0.717 119.063 119.914 -0.223 0.000 3.573 152 V HA 0.435 4.556 4.120 0.002 0.000 0.270 152 V C 1.915 177.995 176.094 -0.023 0.000 1.221 152 V CA 0.780 63.003 62.300 -0.128 0.000 1.163 152 V CB -1.148 30.547 31.823 -0.212 0.000 0.847 152 V HN 0.476 nan 8.190 nan 0.000 0.468 153 G N 0.284 108.956 108.800 -0.213 0.000 2.880 153 G HA2 0.046 4.007 3.960 0.002 0.000 0.209 153 G HA3 0.046 4.007 3.960 0.002 0.000 0.209 153 G C 1.563 175.844 174.900 -1.032 0.000 1.157 153 G CA 0.124 44.953 45.100 -0.452 0.000 0.779 153 G HN 0.498 nan 8.290 nan 0.000 0.539 154 R N -1.104 119.014 120.500 -0.636 0.000 2.191 154 R HA 0.314 4.655 4.340 0.002 0.000 0.196 154 R C 0.847 176.996 176.300 -0.252 0.000 0.991 154 R CA 0.201 55.973 56.100 -0.548 0.000 1.075 154 R CB 0.336 30.470 30.300 -0.276 0.000 1.040 154 R HN 0.328 nan 8.270 nan 0.000 0.526 155 Q N 0.003 119.792 119.800 -0.018 0.000 2.295 155 Q HA 0.436 4.777 4.340 0.002 0.000 0.259 155 Q C -0.958 175.180 176.000 0.230 0.000 0.966 155 Q CA -0.633 55.276 55.803 0.175 0.000 0.763 155 Q CB 1.780 30.550 28.738 0.053 0.000 1.283 155 Q HN 0.304 nan 8.270 nan 0.000 0.445 156 G N 3.270 112.267 108.800 0.328 0.000 2.441 156 G HA2 0.349 4.310 3.960 0.002 0.000 0.243 156 G HA3 0.349 4.310 3.960 0.002 0.000 0.243 156 G C -0.539 174.438 174.900 0.130 0.000 1.281 156 G CA -0.236 44.986 45.100 0.204 0.000 0.854 156 G HN 0.441 nan 8.290 nan 0.000 0.560 157 R N 0.520 121.111 120.500 0.152 0.000 2.795 157 R HA 0.588 4.929 4.340 0.002 0.000 0.275 157 R C 0.142 176.613 176.300 0.285 0.000 0.981 157 R CA -0.894 55.309 56.100 0.172 0.000 0.917 157 R CB 1.481 31.853 30.300 0.120 0.000 1.202 157 R HN 0.738 nan 8.270 nan 0.000 0.469 158 A N 1.984 124.939 122.820 0.224 0.000 2.587 158 A HA 0.050 4.371 4.320 0.002 0.000 0.235 158 A C 0.459 178.194 177.584 0.251 0.000 1.044 158 A CA 0.626 52.782 52.037 0.198 0.000 0.754 158 A CB -0.165 18.913 19.000 0.130 0.000 0.968 158 A HN 0.862 nan 8.150 nan 0.000 0.509 159 N N 0.035 118.819 118.700 0.140 0.000 2.980 159 N HA -0.199 4.542 4.740 0.002 0.000 0.219 159 N C 0.123 175.562 175.510 -0.119 0.000 0.883 159 N CA 2.140 55.183 53.050 -0.013 0.000 1.018 159 N CB -1.388 37.028 38.487 -0.117 0.000 1.041 159 N HN 0.837 nan 8.380 nan 0.000 0.592 160 W N 2.169 123.526 121.300 0.095 0.000 3.290 160 W HA 0.430 5.091 4.660 0.001 0.000 0.287 160 W C 1.981 178.575 176.519 0.125 0.000 1.288 160 W CA 0.716 58.131 57.345 0.116 0.000 1.725 160 W CB -0.226 29.319 29.460 0.142 0.000 1.103 160 W HN 0.331 nan 8.180 nan 0.000 0.670 161 G N 2.075 111.040 108.800 0.275 0.000 2.679 161 G HA2 -0.490 3.471 3.960 0.002 0.000 0.373 161 G HA3 -0.490 3.471 3.960 0.002 0.000 0.373 161 G C 1.539 176.470 174.900 0.052 0.000 1.114 161 G CA 2.331 47.600 45.100 0.282 0.000 0.898 161 G HN 0.424 nan 8.290 nan 0.000 0.648 162 A N -1.795 120.898 122.820 -0.212 0.000 1.933 162 A HA 0.086 4.407 4.320 0.002 0.000 0.218 162 A C 2.240 179.625 177.584 -0.332 0.000 1.175 162 A CA 2.329 53.848 52.037 -0.864 0.000 0.628 162 A CB -0.566 17.959 19.000 -0.792 0.000 0.814 162 A HN 0.966 nan 8.150 nan 0.000 0.444 163 Y N 0.648 120.876 120.300 -0.120 0.000 2.128 163 Y HA -0.153 4.398 4.550 0.002 0.000 0.284 163 Y C 2.737 178.676 175.900 0.066 0.000 1.154 163 Y CA 1.207 59.323 58.100 0.028 0.000 1.149 163 Y CB -0.656 37.941 38.460 0.228 0.000 0.976 163 Y HN 0.323 nan 8.280 nan 0.000 0.505 164 A N 0.284 123.226 122.820 0.203 0.000 1.865 164 A HA -0.193 4.128 4.320 0.002 0.000 0.217 164 A C 2.472 180.115 177.584 0.099 0.000 1.191 164 A CA 2.339 54.473 52.037 0.161 0.000 0.623 164 A CB -1.610 17.542 19.000 0.253 0.000 0.826 164 A HN 0.584 nan 8.150 nan 0.000 0.444 165 A N 0.163 122.964 122.820 -0.032 0.000 1.908 165 A HA -0.152 4.169 4.320 0.002 0.000 0.218 165 A C 2.545 180.083 177.584 -0.076 0.000 1.181 165 A CA 2.693 54.689 52.037 -0.069 0.000 0.627 165 A CB -1.020 17.894 19.000 -0.144 0.000 0.818 165 A HN 1.116 nan 8.150 nan 0.000 0.445 166 S N -0.964 114.626 115.700 -0.184 0.000 2.406 166 S HA -0.079 4.392 4.470 0.002 0.000 0.228 166 S C 1.771 176.267 174.600 -0.174 0.000 1.020 166 S CA 1.223 59.313 58.200 -0.183 0.000 0.965 166 S CB -0.128 62.941 63.200 -0.219 0.000 0.798 166 S HN 0.412 nan 8.310 nan 0.000 0.488 167 K N 0.529 120.796 120.400 -0.222 0.000 2.243 167 K HA 0.252 4.573 4.320 0.002 0.000 0.201 167 K C 1.532 178.050 176.600 -0.137 0.000 1.051 167 K CA 0.466 56.611 56.287 -0.238 0.000 0.970 167 K CB -0.767 31.504 32.500 -0.382 0.000 0.755 167 K HN 0.452 nan 8.250 nan 0.000 0.465 168 F N 1.726 121.578 119.950 -0.163 0.000 2.102 168 F HA -0.184 4.344 4.527 0.002 0.000 0.298 168 F C 2.400 178.123 175.800 -0.128 0.000 1.105 168 F CA 1.448 59.376 58.000 -0.120 0.000 1.239 168 F CB -0.606 38.345 39.000 -0.081 0.000 0.991 168 F HN 0.009 nan 8.300 nan 0.000 0.474 169 A N -0.747 122.107 122.820 0.056 0.000 1.940 169 A HA -0.201 4.120 4.320 0.002 0.000 0.219 169 A C 2.213 179.718 177.584 -0.132 0.000 1.176 169 A CA 2.319 54.333 52.037 -0.038 0.000 0.631 169 A CB -1.304 17.661 19.000 -0.058 0.000 0.814 169 A HN 0.371 nan 8.150 nan 0.000 0.446 170 T N -0.101 114.350 114.554 -0.171 0.000 2.746 170 T HA -0.110 4.241 4.350 0.002 0.000 0.267 170 T C 1.817 176.330 174.700 -0.312 0.000 1.039 170 T CA 1.403 63.333 62.100 -0.283 0.000 1.142 170 T CB -0.227 68.513 68.868 -0.214 0.000 0.866 170 T HN 0.494 nan 8.240 nan 0.000 0.444 171 E N 0.798 120.865 120.200 -0.222 0.000 2.085 171 E HA -0.083 4.268 4.350 0.002 0.000 0.194 171 E C 2.545 179.044 176.600 -0.169 0.000 0.994 171 E CA 1.282 57.562 56.400 -0.200 0.000 0.801 171 E CB -0.695 28.863 29.700 -0.237 0.000 0.743 171 E HN 0.576 nan 8.360 nan 0.000 0.453 172 G N 0.856 109.573 108.800 -0.137 0.000 2.402 172 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 172 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 172 G C 1.697 176.519 174.900 -0.130 0.000 1.162 172 G CA 0.686 45.728 45.100 -0.098 0.000 0.777 172 G HN 0.117 nan 8.290 nan 0.000 0.539 173 M N -0.085 119.394 119.600 -0.202 0.000 2.080 173 M HA -0.055 4.426 4.480 0.002 0.000 0.260 173 M C 2.615 178.776 176.300 -0.231 0.000 1.068 173 M CA 1.350 56.511 55.300 -0.232 0.000 1.109 173 M CB -0.338 32.035 32.600 -0.377 0.000 1.342 173 M HN 0.270 nan 8.290 nan 0.000 0.405 174 M N 0.618 120.011 119.600 -0.345 0.000 2.108 174 M HA -0.255 4.226 4.480 0.002 0.000 0.261 174 M C 1.799 178.091 176.300 -0.012 0.000 1.066 174 M CA 2.026 57.233 55.300 -0.156 0.000 1.107 174 M CB -0.695 31.838 32.600 -0.112 0.000 1.356 174 M HN 0.329 nan 8.290 nan 0.000 0.406 175 Q N -0.730 119.041 119.800 -0.048 0.000 2.119 175 Q HA -0.120 4.221 4.340 0.002 0.000 0.201 175 Q C 2.107 178.111 176.000 0.007 0.000 0.972 175 Q CA 1.653 57.447 55.803 -0.016 0.000 0.847 175 Q CB -0.157 28.559 28.738 -0.037 0.000 0.903 175 Q HN 0.435 nan 8.270 nan 0.000 0.433 176 V N 1.213 121.124 119.914 -0.005 0.000 2.261 176 V HA -0.279 3.842 4.120 0.002 0.000 0.246 176 V C 2.220 178.355 176.094 0.068 0.000 1.047 176 V CA 1.629 63.937 62.300 0.014 0.000 1.015 176 V CB -0.536 31.284 31.823 -0.004 0.000 0.642 176 V HN 0.335 nan 8.190 nan 0.000 0.446 177 L N 0.073 121.371 121.223 0.125 0.000 2.042 177 L HA -0.198 4.143 4.340 0.002 0.000 0.210 177 L C 2.720 179.756 176.870 0.276 0.000 1.076 177 L CA 1.708 56.708 54.840 0.266 0.000 0.749 177 L CB -0.800 41.445 42.059 0.310 0.000 0.893 177 L HN 0.367 nan 8.230 nan 0.000 0.432 178 A N -0.412 122.515 122.820 0.178 0.000 1.940 178 A HA -0.290 4.031 4.320 0.002 0.000 0.219 178 A C 1.987 179.634 177.584 0.105 0.000 1.176 178 A CA 2.172 54.297 52.037 0.148 0.000 0.631 178 A CB -0.603 18.457 19.000 0.100 0.000 0.814 178 A HN 0.429 nan 8.150 nan 0.000 0.446 179 D N -0.450 119.987 120.400 0.062 0.000 2.097 179 D HA -0.122 4.519 4.640 0.002 0.000 0.197 179 D C 1.958 178.247 176.300 -0.017 0.000 0.984 179 D CA 1.505 55.517 54.000 0.019 0.000 0.826 179 D CB -0.208 40.594 40.800 0.003 0.000 0.973 179 D HN 0.614 nan 8.370 nan 0.000 0.460 180 E N -1.269 118.903 120.200 -0.047 0.000 2.153 180 E HA -0.170 4.181 4.350 0.002 0.000 0.194 180 E C 0.764 177.129 176.600 -0.391 0.000 0.988 180 E CA 0.709 56.968 56.400 -0.235 0.000 0.811 180 E CB -0.048 29.458 29.700 -0.324 0.000 0.746 180 E HN 0.461 nan 8.360 nan 0.000 0.466 181 Y N 1.477 121.795 120.300 0.030 0.000 2.708 181 Y HA 0.116 4.667 4.550 0.001 0.000 0.287 181 Y C 0.070 175.980 175.900 0.018 0.000 1.145 181 Y CA -0.450 57.665 58.100 0.025 0.000 1.249 181 Y CB 0.074 38.553 38.460 0.032 0.000 1.152 181 Y HN -0.097 nan 8.280 nan 0.000 0.532 182 Q N 0.950 120.799 119.800 0.081 0.000 2.304 182 Q HA -0.116 4.225 4.340 0.002 0.000 0.315 182 Q C 0.124 176.159 176.000 0.058 0.000 1.075 182 Q CA 0.407 56.246 55.803 0.059 0.000 0.988 182 Q CB 0.341 29.094 28.738 0.025 0.000 1.146 182 Q HN 0.394 nan 8.270 nan 0.000 0.383 183 Q N 0.122 119.954 119.800 0.053 0.000 2.416 183 Q HA -0.244 4.097 4.340 0.002 0.000 0.235 183 Q C 0.342 176.374 176.000 0.054 0.000 0.773 183 Q CA 1.816 57.643 55.803 0.040 0.000 1.286 183 Q CB -1.139 27.615 28.738 0.026 0.000 1.556 183 Q HN 0.863 nan 8.270 nan 0.000 0.650 184 R N -1.406 119.150 120.500 0.093 0.000 2.437 184 R HA 0.416 4.757 4.340 0.002 0.000 0.184 184 R C 0.555 176.901 176.300 0.076 0.000 0.850 184 R CA 0.146 56.313 56.100 0.112 0.000 1.073 184 R CB 0.858 31.287 30.300 0.215 0.000 1.336 184 R HN 0.056 nan 8.270 nan 0.000 0.640 185 L N 1.046 122.324 121.223 0.091 0.000 2.371 185 L HA 0.516 4.857 4.340 0.002 0.000 0.262 185 L C -0.603 176.277 176.870 0.017 0.000 1.006 185 L CA -0.978 53.855 54.840 -0.011 0.000 0.818 185 L CB 2.621 44.594 42.059 -0.143 0.000 1.354 185 L HN -0.049 nan 8.230 nan 0.000 0.415 186 R N 0.995 121.478 120.500 -0.029 0.000 2.254 186 R HA 0.604 4.945 4.340 0.002 0.000 0.318 186 R C -1.319 174.982 176.300 0.002 0.000 1.031 186 R CA -0.438 55.651 56.100 -0.018 0.000 0.905 186 R CB 1.530 31.782 30.300 -0.080 0.000 1.050 186 R HN 0.279 nan 8.270 nan 0.000 0.456 187 V N 4.212 124.167 119.914 0.068 0.000 2.524 187 V HA 0.425 4.546 4.120 0.002 0.000 0.297 187 V C -0.481 175.716 176.094 0.172 0.000 1.035 187 V CA -0.947 61.430 62.300 0.128 0.000 0.867 187 V CB 1.606 33.545 31.823 0.193 0.000 1.004 187 V HN 0.829 nan 8.190 nan 0.000 0.426 188 N N 1.862 120.684 118.700 0.203 0.000 2.732 188 N HA 0.619 5.360 4.740 0.002 0.000 0.259 188 N C -1.565 174.107 175.510 0.269 0.000 1.402 188 N CA -0.383 52.810 53.050 0.239 0.000 0.829 188 N CB 2.349 41.032 38.487 0.327 0.000 1.495 188 N HN 0.540 nan 8.380 nan 0.000 0.511 189 C N 0.863 120.302 119.300 0.231 0.000 2.561 189 C HA 0.656 5.117 4.460 0.002 0.000 0.319 189 C C 0.062 175.159 174.990 0.180 0.000 1.198 189 C CA -0.527 58.608 59.018 0.195 0.000 1.665 189 C CB 0.714 28.514 27.740 0.099 0.000 2.258 189 C HN 0.528 nan 8.230 nan 0.000 0.493 190 I N 2.951 123.580 120.570 0.097 0.000 2.406 190 I HA 0.277 4.448 4.170 0.002 0.000 0.290 190 I C -0.420 175.723 176.117 0.043 0.000 0.999 190 I CA -0.114 61.203 61.300 0.028 0.000 1.124 190 I CB 1.325 39.185 38.000 -0.233 0.000 1.289 190 I HN 0.617 nan 8.210 nan 0.000 0.441 191 N N 8.814 127.543 118.700 0.048 0.000 2.462 191 N HA 0.316 5.057 4.740 0.002 0.000 0.242 191 N C -1.966 173.593 175.510 0.082 0.000 1.010 191 N CA -2.278 50.801 53.050 0.048 0.000 0.939 191 N CB 1.321 39.811 38.487 0.004 0.000 1.127 191 N HN 0.202 nan 8.380 nan 0.000 0.509 192 P HA 0.111 nan 4.420 nan 0.000 0.223 192 P C 0.482 177.850 177.300 0.113 0.000 1.151 192 P CA 0.770 63.980 63.100 0.183 0.000 0.787 192 P CB -0.152 31.683 31.700 0.225 0.000 0.788 193 G N -0.795 108.049 108.800 0.073 0.000 2.782 193 G HA2 0.017 3.978 3.960 0.002 0.000 0.228 193 G HA3 0.017 3.978 3.960 0.002 0.000 0.228 193 G C 0.134 175.062 174.900 0.047 0.000 1.372 193 G CA -0.703 44.422 45.100 0.041 0.000 0.862 193 G HN 0.416 nan 8.290 nan 0.000 0.547 194 G N -0.423 108.398 108.800 0.033 0.000 2.343 194 G HA2 0.601 4.562 3.960 0.002 0.000 0.254 194 G HA3 0.601 4.562 3.960 0.002 0.000 0.254 194 G C 0.179 175.104 174.900 0.043 0.000 1.277 194 G CA 1.372 46.499 45.100 0.045 0.000 0.909 194 G HN 1.204 nan 8.290 nan 0.000 0.502 195 T N 0.792 115.373 114.554 0.045 0.000 2.901 195 T HA 0.363 4.714 4.350 0.002 0.000 0.293 195 T C 0.814 175.529 174.700 0.024 0.000 1.084 195 T CA -0.809 61.310 62.100 0.032 0.000 1.008 195 T CB 1.350 70.237 68.868 0.031 0.000 1.170 195 T HN 0.434 nan 8.240 nan 0.000 0.509 196 R N 2.518 123.026 120.500 0.014 0.000 4.825 196 R HA 0.141 4.482 4.340 0.002 0.000 0.189 196 R C 0.897 177.200 176.300 0.004 0.000 2.283 196 R CA 0.933 57.038 56.100 0.008 0.000 1.847 196 R CB -1.837 28.464 30.300 0.002 0.000 1.229 196 R HN 0.903 nan 8.270 nan 0.000 0.742 210 Q N 0.391 120.195 119.800 0.007 0.000 2.515 210 Q HA -0.037 4.304 4.340 0.002 0.000 0.212 210 Q C 1.464 177.469 176.000 0.008 0.000 0.970 210 Q CA 0.585 56.392 55.803 0.006 0.000 0.941 210 Q CB 0.350 29.091 28.738 0.005 0.000 0.998 210 Q HN 0.262 nan 8.270 nan 0.000 0.518 211 K N 0.461 120.868 120.400 0.011 0.000 2.314 211 K HA 0.046 4.367 4.320 0.002 0.000 0.198 211 K C 0.131 176.740 176.600 0.014 0.000 1.045 211 K CA 0.289 56.583 56.287 0.012 0.000 0.988 211 K CB 0.335 32.844 32.500 0.015 0.000 0.783 211 K HN 0.200 nan 8.250 nan 0.000 0.484 212 L N 2.011 123.243 121.223 0.014 0.000 2.375 212 L HA 0.282 4.623 4.340 0.002 0.000 0.268 212 L C 0.272 177.150 176.870 0.013 0.000 1.058 212 L CA -0.784 54.066 54.840 0.017 0.000 0.803 212 L CB 1.254 43.325 42.059 0.020 0.000 1.212 212 L HN -0.124 nan 8.230 nan 0.000 0.451 213 K N 0.259 120.668 120.400 0.015 0.000 2.168 213 K HA 0.316 4.637 4.320 0.002 0.000 0.258 213 K C 0.007 176.612 176.600 0.009 0.000 1.010 213 K CA -0.499 55.796 56.287 0.012 0.000 0.929 213 K CB 0.847 33.356 32.500 0.016 0.000 0.998 213 K HN 0.691 nan 8.250 nan 0.000 0.479 214 T N -1.870 112.685 114.554 0.002 0.000 2.927 214 T HA 0.198 4.549 4.350 0.002 0.000 0.281 214 T C -2.018 172.671 174.700 -0.019 0.000 0.998 214 T CA -2.048 60.048 62.100 -0.007 0.000 1.019 214 T CB 1.288 70.151 68.868 -0.009 0.000 1.061 214 T HN 0.184 nan 8.240 nan 0.000 0.518 215 P HA -0.099 nan 4.420 nan 0.000 0.216 215 P C 1.686 178.932 177.300 -0.090 0.000 1.150 215 P CA 1.660 64.710 63.100 -0.083 0.000 0.843 215 P CB -0.347 31.290 31.700 -0.105 0.000 0.787 216 A N -0.015 122.771 122.820 -0.057 0.000 1.940 216 A HA -0.242 4.079 4.320 0.002 0.000 0.219 216 A C 1.970 179.542 177.584 -0.020 0.000 1.176 216 A CA 2.097 54.109 52.037 -0.040 0.000 0.631 216 A CB -1.390 17.602 19.000 -0.014 0.000 0.814 216 A HN 0.130 nan 8.150 nan 0.000 0.446 217 D N 0.003 120.397 120.400 -0.010 0.000 2.219 217 D HA -0.105 4.536 4.640 0.002 0.000 0.205 217 D C 1.672 177.984 176.300 0.019 0.000 0.970 217 D CA 1.552 55.556 54.000 0.007 0.000 0.851 217 D CB -0.281 40.525 40.800 0.009 0.000 0.943 217 D HN 0.787 nan 8.370 nan 0.000 0.488 218 I N -3.205 117.378 120.570 0.021 0.000 3.875 218 I HA 0.098 4.269 4.170 0.002 0.000 0.329 218 I C 1.569 177.769 176.117 0.138 0.000 1.295 218 I CA -0.089 61.259 61.300 0.080 0.000 1.129 218 I CB 0.081 38.150 38.000 0.116 0.000 1.008 218 I HN -0.278 nan 8.210 nan 0.000 0.413 219 M N 1.448 121.075 119.600 0.045 0.000 2.296 219 M HA 0.040 4.520 4.480 0.002 0.000 0.265 219 M C -0.374 175.998 176.300 0.120 0.000 1.064 219 M CA 1.241 56.571 55.300 0.049 0.000 1.109 219 M CB -2.122 30.447 32.600 -0.052 0.000 1.396 219 M HN 0.170 nan 8.290 nan 0.000 0.430 220 P HA -0.163 nan 4.420 nan 0.000 0.216 220 P C 1.810 179.161 177.300 0.084 0.000 1.153 220 P CA 1.029 64.154 63.100 0.041 0.000 0.858 220 P CB -0.222 31.480 31.700 0.003 0.000 0.789 221 L N -1.986 119.292 121.223 0.092 0.000 2.093 221 L HA -0.130 4.211 4.340 0.002 0.000 0.208 221 L C 2.201 179.135 176.870 0.107 0.000 1.085 221 L CA 1.720 56.594 54.840 0.057 0.000 0.755 221 L CB -1.420 40.622 42.059 -0.028 0.000 0.904 221 L HN -0.070 nan 8.230 nan 0.000 0.435 222 Y N -0.577 119.774 120.300 0.084 0.000 2.165 222 Y HA -0.254 4.297 4.550 0.002 0.000 0.286 222 Y C 2.387 178.429 175.900 0.237 0.000 1.155 222 Y CA 1.863 60.046 58.100 0.138 0.000 1.164 222 Y CB -0.349 38.133 38.460 0.038 0.000 0.978 222 Y HN 0.162 nan 8.280 nan 0.000 0.513 223 L N -2.054 119.349 121.223 0.300 0.000 2.027 223 L HA -0.229 4.112 4.340 0.002 0.000 0.206 223 L C 2.307 179.224 176.870 0.077 0.000 1.074 223 L CA 1.440 56.374 54.840 0.157 0.000 0.745 223 L CB -0.649 41.354 42.059 -0.092 0.000 0.898 223 L HN 0.430 nan 8.230 nan 0.000 0.433 224 W N 0.692 121.934 121.300 -0.096 0.000 2.338 224 W HA -0.232 4.428 4.660 0.002 0.000 0.304 224 W C 2.150 178.570 176.519 -0.165 0.000 1.212 224 W CA 1.430 58.691 57.345 -0.141 0.000 1.264 224 W CB -0.134 29.224 29.460 -0.171 0.000 1.142 224 W HN -0.015 nan 8.180 nan 0.000 0.512 225 L N 0.283 121.418 121.223 -0.147 0.000 2.275 225 L HA -0.206 4.135 4.340 0.002 0.000 0.215 225 L C 2.127 178.800 176.870 -0.328 0.000 1.119 225 L CA 0.634 55.254 54.840 -0.366 0.000 0.790 225 L CB -0.461 41.492 42.059 -0.178 0.000 0.919 225 L HN 0.085 nan 8.230 nan 0.000 0.443 226 M N -1.199 118.247 119.600 -0.257 0.000 2.516 226 M HA 0.182 4.663 4.480 0.002 0.000 0.259 226 M C 1.222 177.355 176.300 -0.277 0.000 1.146 226 M CA 0.257 55.375 55.300 -0.302 0.000 1.122 226 M CB -0.734 31.590 32.600 -0.459 0.000 1.341 226 M HN 0.059 nan 8.290 nan 0.000 0.478 227 G N -0.018 108.627 108.800 -0.259 0.000 2.547 227 G HA2 0.209 4.170 3.960 0.002 0.000 0.291 227 G HA3 0.209 4.170 3.960 0.002 0.000 0.291 227 G C 0.065 174.816 174.900 -0.247 0.000 1.211 227 G CA -0.395 44.582 45.100 -0.206 0.000 0.950 227 G HN 0.140 nan 8.290 nan 0.000 0.504 228 D N -0.359 119.941 120.400 -0.167 0.000 2.310 228 D HA -0.054 4.586 4.640 0.002 0.000 0.212 228 D C 1.593 177.783 176.300 -0.183 0.000 0.965 228 D CA 0.560 54.466 54.000 -0.157 0.000 0.879 228 D CB 0.150 40.896 40.800 -0.090 0.000 0.921 228 D HN 0.294 nan 8.370 nan 0.000 0.510 229 D N -0.298 119.982 120.400 -0.200 0.000 2.263 229 D HA -0.091 4.550 4.640 0.002 0.000 0.208 229 D C 1.599 177.708 176.300 -0.318 0.000 0.971 229 D CA 0.747 54.657 54.000 -0.150 0.000 0.867 229 D CB -0.156 40.663 40.800 0.032 0.000 0.929 229 D HN 0.214 nan 8.370 nan 0.000 0.492 230 S N -0.740 114.545 115.700 -0.693 0.000 2.572 230 S HA 0.185 4.656 4.470 0.002 0.000 0.228 230 S C 1.481 175.821 174.600 -0.433 0.000 0.963 230 S CA -0.522 57.154 58.200 -0.873 0.000 0.939 230 S CB 0.309 62.502 63.200 -1.679 0.000 0.804 230 S HN 0.051 nan 8.310 nan 0.000 0.480 231 R N 1.592 121.929 120.500 -0.272 0.000 2.127 231 R HA 0.065 4.406 4.340 0.002 0.000 0.238 231 R C 1.444 177.684 176.300 -0.101 0.000 1.134 231 R CA 1.142 57.143 56.100 -0.166 0.000 0.975 231 R CB -0.157 30.073 30.300 -0.116 0.000 0.865 231 R HN 0.430 nan 8.270 nan 0.000 0.447 232 R N 0.670 121.128 120.500 -0.070 0.000 2.480 232 R HA 0.114 4.454 4.340 0.002 0.000 0.277 232 R C -0.436 175.874 176.300 0.017 0.000 1.008 232 R CA 0.124 56.215 56.100 -0.014 0.000 1.090 232 R CB 0.455 30.760 30.300 0.008 0.000 1.234 232 R HN -0.122 nan 8.270 nan 0.000 0.549 233 K N 1.088 121.482 120.400 -0.009 0.000 2.394 233 K HA 0.299 4.620 4.320 0.002 0.000 0.260 233 K C -0.504 176.144 176.600 0.080 0.000 0.967 233 K CA -0.209 56.126 56.287 0.081 0.000 0.855 233 K CB 2.368 34.934 32.500 0.109 0.000 1.101 233 K HN -0.156 nan 8.250 nan 0.000 0.433 234 T N -0.906 113.713 114.554 0.108 0.000 2.894 234 T HA 0.527 4.878 4.350 0.002 0.000 0.309 234 T C 0.338 175.094 174.700 0.093 0.000 1.208 234 T CA 0.531 62.691 62.100 0.099 0.000 1.016 234 T CB 1.177 70.088 68.868 0.071 0.000 1.192 234 T HN 0.749 nan 8.240 nan 0.000 0.491 235 G N 2.326 111.179 108.800 0.089 0.000 2.143 235 G HA2 -0.192 3.769 3.960 0.002 0.000 0.249 235 G HA3 -0.192 3.769 3.960 0.002 0.000 0.249 235 G C -0.031 174.864 174.900 -0.008 0.000 0.981 235 G CA 0.668 45.796 45.100 0.046 0.000 0.665 235 G HN 0.723 nan 8.290 nan 0.000 0.528 236 M N -0.054 119.536 119.600 -0.017 0.000 2.664 236 M HA 0.641 5.122 4.480 0.002 0.000 0.314 236 M C 0.027 176.144 176.300 -0.304 0.000 1.200 236 M CA -0.629 54.528 55.300 -0.238 0.000 0.916 236 M CB 2.394 34.744 32.600 -0.418 0.000 1.717 236 M HN 0.078 nan 8.290 nan 0.000 0.470 237 T N 1.452 115.728 114.554 -0.463 0.000 2.807 237 T HA 0.735 5.086 4.350 0.002 0.000 0.279 237 T C -1.627 172.785 174.700 -0.480 0.000 0.993 237 T CA -0.384 61.527 62.100 -0.316 0.000 0.970 237 T CB 0.427 69.186 68.868 -0.182 0.000 0.950 237 T HN 0.372 nan 8.240 nan 0.000 0.441 238 F N 2.391 122.335 119.950 -0.009 0.000 2.532 238 F HA 0.479 5.007 4.527 0.002 0.000 0.321 238 F C 0.256 176.032 175.800 -0.040 0.000 1.089 238 F CA -1.075 56.913 58.000 -0.020 0.000 0.926 238 F CB 1.633 40.638 39.000 0.009 0.000 1.168 238 F HN 0.384 nan 8.300 nan 0.000 0.459 239 D N 1.500 121.983 120.400 0.138 0.000 2.232 239 D HA 0.361 5.002 4.640 0.002 0.000 0.242 239 D C 0.670 177.011 176.300 0.068 0.000 1.093 239 D CA -0.053 53.987 54.000 0.068 0.000 0.845 239 D CB 1.952 42.766 40.800 0.023 0.000 1.124 239 D HN 0.638 nan 8.370 nan 0.000 0.467 240 A N 2.924 125.784 122.820 0.067 0.000 2.119 240 A HA -0.132 4.189 4.320 0.002 0.000 0.217 240 A C 1.425 179.040 177.584 0.053 0.000 1.153 240 A CA 1.385 53.466 52.037 0.074 0.000 0.692 240 A CB 0.091 19.186 19.000 0.159 0.000 0.799 240 A HN 0.580 nan 8.150 nan 0.000 0.458 241 Q N -1.202 118.622 119.800 0.040 0.000 2.345 241 Q HA 0.305 4.646 4.340 0.002 0.000 0.176 241 Q C -1.946 174.058 176.000 0.008 0.000 0.723 241 Q CA -0.363 55.454 55.803 0.022 0.000 0.743 241 Q CB -0.001 28.752 28.738 0.025 0.000 1.260 241 Q HN 0.503 nan 8.270 nan 0.000 0.535 242 P HA 0.000 nan 4.420 nan 0.000 0.216 242 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 242 P CB 0.000 31.696 31.700 -0.006 0.000 0.726