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 1h6y_1_B DATA FIRST_RESID 4 DATA SEQUENCE PDANGYYYHD TFEGSVGQWT ARGPAEVLLS GRTAYKGSES LLVRNRTAAW DATA SEQUENCE NGAQRALNPR TFVPGNTYCF SVVASFIEGA SSTTFCMKLQ YVDGSGTQRY DATA SEQUENCE DTIDMKTVGP NQWVHLYNPQ YRIPSDATDM YVYVATADDT INFYIDEAIG DATA SEQUENCE AVAGTVI 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.220 177.300 -0.134 0.000 1.155 4 P CA 0.000 62.962 63.100 -0.229 0.000 0.800 4 P CB 0.000 31.417 31.700 -0.472 0.000 0.726 5 D N -0.390 119.927 120.400 -0.137 0.000 2.433 5 D HA 0.430 5.070 4.640 -0.000 0.000 0.255 5 D C 0.989 177.187 176.300 -0.170 0.000 1.226 5 D CA -0.149 53.784 54.000 -0.112 0.000 1.015 5 D CB 0.108 40.867 40.800 -0.068 0.000 1.091 5 D HN 0.410 nan 8.370 nan 0.000 0.527 6 A N -0.041 122.688 122.820 -0.151 0.000 2.194 6 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 6 A C 1.499 178.942 177.584 -0.235 0.000 1.162 6 A CA 1.130 53.072 52.037 -0.158 0.000 0.674 6 A CB -0.715 18.212 19.000 -0.121 0.000 0.789 6 A HN 0.556 nan 8.150 nan 0.000 0.470 7 N N -1.568 116.906 118.700 -0.378 0.000 2.254 7 N HA 0.157 4.897 4.740 -0.000 0.000 0.190 7 N C 1.103 176.311 175.510 -0.504 0.000 1.107 7 N CA 0.985 53.689 53.050 -0.577 0.000 0.869 7 N CB 0.678 38.490 38.487 -1.126 0.000 0.983 7 N HN 0.600 nan 8.380 nan 0.000 0.487 8 G N 0.535 109.122 108.800 -0.355 0.000 2.141 8 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.231 8 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.231 8 G C -0.243 174.530 174.900 -0.212 0.000 0.984 8 G CA -0.303 44.641 45.100 -0.259 0.000 0.660 8 G HN 0.419 nan 8.290 nan 0.000 0.525 9 Y N -0.412 119.707 120.300 -0.301 0.000 2.313 9 Y HA 0.470 5.020 4.550 -0.000 0.000 0.332 9 Y C 1.561 177.288 175.900 -0.288 0.000 1.071 9 Y CA -1.039 56.900 58.100 -0.270 0.000 1.169 9 Y CB 0.750 39.117 38.460 -0.155 0.000 1.192 9 Y HN 0.124 nan 8.280 nan 0.000 0.487 10 Y N 1.539 121.894 120.300 0.092 0.000 2.301 10 Y HA -0.077 4.473 4.550 -0.000 0.000 0.295 10 Y C -0.014 176.031 175.900 0.243 0.000 1.119 10 Y CA 0.180 58.329 58.100 0.081 0.000 1.162 10 Y CB 0.436 38.848 38.460 -0.079 0.000 1.046 10 Y HN 0.564 nan 8.280 nan 0.000 0.538 11 Y N -2.255 118.265 120.300 0.367 0.000 2.553 11 Y HA 0.620 5.170 4.550 -0.000 0.000 0.347 11 Y C -1.117 174.939 175.900 0.260 0.000 1.019 11 Y CA -1.843 56.430 58.100 0.288 0.000 1.032 11 Y CB 1.055 39.680 38.460 0.275 0.000 1.284 11 Y HN -0.039 nan 8.280 nan 0.000 0.466 12 H N 2.667 121.892 119.070 0.259 0.000 3.162 12 H HA 0.265 4.821 4.556 -0.000 0.000 0.309 12 H C -1.812 173.563 175.328 0.078 0.000 1.156 12 H CA -0.742 55.357 56.048 0.085 0.000 1.586 12 H CB 0.881 30.696 29.762 0.087 0.000 1.740 12 H HN 0.880 nan 8.280 nan 0.000 0.525 13 D N 3.906 124.366 120.400 0.099 0.000 2.359 13 D HA 0.045 4.685 4.640 -0.000 0.000 0.230 13 D C 1.335 177.295 176.300 -0.567 0.000 1.118 13 D CA -0.039 53.746 54.000 -0.357 0.000 0.844 13 D CB 2.087 42.585 40.800 -0.504 0.000 1.059 13 D HN 0.722 nan 8.370 nan 0.000 0.493 14 T N -0.457 113.786 114.554 -0.518 0.000 3.057 14 T HA 0.021 4.371 4.350 -0.000 0.000 0.254 14 T C 1.199 175.844 174.700 -0.092 0.000 1.094 14 T CA -0.166 61.762 62.100 -0.286 0.000 1.088 14 T CB -0.304 68.413 68.868 -0.252 0.000 0.934 14 T HN 0.430 nan 8.240 nan 0.000 0.497 15 F N 1.009 120.950 119.950 -0.015 0.000 3.048 15 F HA -0.147 4.380 4.527 -0.000 0.000 0.287 15 F C 0.069 175.872 175.800 0.006 0.000 0.796 15 F CA 0.411 58.414 58.000 0.006 0.000 1.111 15 F CB -1.929 37.068 39.000 -0.004 0.000 1.320 15 F HN 0.240 nan 8.300 nan 0.000 0.430 16 E N 1.293 121.536 120.200 0.072 0.000 1.802 16 E HA 0.408 4.758 4.350 -0.000 0.000 0.265 16 E C 1.296 177.924 176.600 0.046 0.000 1.168 16 E CA 0.778 57.208 56.400 0.051 0.000 1.033 16 E CB 0.238 29.941 29.700 0.005 0.000 1.095 16 E HN 0.532 nan 8.360 nan 0.000 0.436 17 G N 1.524 110.369 108.800 0.075 0.000 2.176 17 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 17 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 17 G C 0.346 175.293 174.900 0.078 0.000 0.986 17 G CA 0.239 45.378 45.100 0.064 0.000 0.643 17 G HN 0.578 nan 8.290 nan 0.000 0.522 18 S N -1.583 114.181 115.700 0.107 0.000 2.537 18 S HA 0.514 4.984 4.470 -0.000 0.000 0.271 18 S C 0.857 175.589 174.600 0.219 0.000 1.148 18 S CA 0.591 58.865 58.200 0.123 0.000 0.868 18 S CB 1.560 64.806 63.200 0.077 0.000 1.115 18 S HN 1.621 nan 8.310 nan 0.000 0.461 19 V N 2.362 122.430 119.914 0.257 0.000 3.623 19 V HA 0.530 4.650 4.120 -0.000 0.000 0.271 19 V C 1.580 177.927 176.094 0.421 0.000 1.248 19 V CA 1.103 63.659 62.300 0.426 0.000 1.156 19 V CB -1.456 30.559 31.823 0.320 0.000 0.870 19 V HN 1.721 nan 8.190 nan 0.000 0.453 20 G N 1.333 110.270 108.800 0.228 0.000 2.596 20 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.295 20 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.295 20 G C 0.465 175.455 174.900 0.150 0.000 1.240 20 G CA 0.753 45.957 45.100 0.173 0.000 0.985 20 G HN 0.502 nan 8.290 nan 0.000 0.555 21 Q N -0.050 119.777 119.800 0.047 0.000 2.246 21 Q HA 0.174 4.513 4.340 -0.000 0.000 0.202 21 Q C 0.223 176.145 176.000 -0.129 0.000 0.883 21 Q CA 0.053 55.807 55.803 -0.082 0.000 0.952 21 Q CB 0.313 28.923 28.738 -0.212 0.000 1.078 21 Q HN 0.477 nan 8.270 nan 0.000 0.493 22 W N 2.078 123.442 121.300 0.107 0.000 2.266 22 W HA 0.213 4.872 4.660 -0.000 0.000 0.317 22 W C 0.973 177.553 176.519 0.103 0.000 1.310 22 W CA 0.143 57.573 57.345 0.142 0.000 1.207 22 W CB 0.746 30.367 29.460 0.268 0.000 1.199 22 W HN -0.111 nan 8.180 nan 0.000 0.544 23 T N -0.256 114.457 114.554 0.265 0.000 2.864 23 T HA 0.820 5.170 4.350 -0.000 0.000 0.289 23 T C -0.333 174.453 174.700 0.144 0.000 1.082 23 T CA -1.222 60.975 62.100 0.161 0.000 1.009 23 T CB 1.238 70.159 68.868 0.087 0.000 1.234 23 T HN 0.541 nan 8.240 nan 0.000 0.526 24 A N 0.841 123.700 122.820 0.064 0.000 2.388 24 A HA 0.619 4.939 4.320 -0.000 0.000 0.257 24 A C 0.363 177.953 177.584 0.010 0.000 1.095 24 A CA -0.633 51.417 52.037 0.022 0.000 0.791 24 A CB 0.066 19.050 19.000 -0.026 0.000 1.029 24 A HN 0.876 nan 8.150 nan 0.000 0.489 25 R N 2.031 122.538 120.500 0.012 0.000 2.229 25 R HA 0.511 4.851 4.340 -0.000 0.000 0.332 25 R C 0.627 176.902 176.300 -0.043 0.000 0.989 25 R CA 0.907 57.008 56.100 0.000 0.000 0.842 25 R CB 0.329 30.646 30.300 0.028 0.000 1.119 25 R HN 1.853 nan 8.270 nan 0.000 0.456 26 G N 4.927 113.740 108.800 0.023 0.000 2.681 26 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 26 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 26 G C -1.944 172.886 174.900 -0.117 0.000 1.353 26 G CA -0.391 44.655 45.100 -0.089 0.000 0.872 26 G HN 0.550 nan 8.290 nan 0.000 0.557 27 P HA 0.394 nan 4.420 nan 0.000 0.253 27 P C 1.006 178.227 177.300 -0.133 0.000 1.281 27 P CA 1.157 64.188 63.100 -0.114 0.000 0.792 27 P CB -0.279 31.360 31.700 -0.103 0.000 1.193 28 A N 0.409 123.128 122.820 -0.167 0.000 2.325 28 A HA 0.242 4.562 4.320 -0.000 0.000 0.260 28 A C 0.254 177.767 177.584 -0.118 0.000 1.133 28 A CA -0.115 51.827 52.037 -0.158 0.000 0.801 28 A CB 0.073 18.964 19.000 -0.183 0.000 1.092 28 A HN 0.185 nan 8.150 nan 0.000 0.504 29 E N -1.123 119.000 120.200 -0.129 0.000 2.292 29 E HA 0.517 4.867 4.350 -0.000 0.000 0.272 29 E C -1.403 175.118 176.600 -0.130 0.000 0.881 29 E CA -0.763 55.576 56.400 -0.101 0.000 0.754 29 E CB 1.941 31.590 29.700 -0.084 0.000 1.201 29 E HN 0.789 nan 8.360 nan 0.000 0.425 30 V N 2.479 122.338 119.914 -0.092 0.000 2.628 30 V HA 0.889 5.009 4.120 -0.000 0.000 0.306 30 V C -0.620 175.430 176.094 -0.073 0.000 1.045 30 V CA -0.619 61.612 62.300 -0.116 0.000 0.905 30 V CB 1.061 32.842 31.823 -0.070 0.000 0.997 30 V HN 0.722 nan 8.190 nan 0.000 0.436 31 L N 1.530 122.693 121.223 -0.100 0.000 2.710 31 L HA 0.726 5.066 4.340 -0.000 0.000 0.260 31 L C -1.493 175.348 176.870 -0.047 0.000 0.993 31 L CA -1.049 53.765 54.840 -0.044 0.000 0.877 31 L CB 1.638 43.678 42.059 -0.032 0.000 1.461 31 L HN 0.572 nan 8.230 nan 0.000 0.413 32 L N 1.662 122.891 121.223 0.010 0.000 2.461 32 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 32 L C 0.502 177.401 176.870 0.048 0.000 1.197 32 L CA 0.870 55.733 54.840 0.038 0.000 0.836 32 L CB 1.136 43.243 42.059 0.080 0.000 1.105 32 L HN 0.821 nan 8.230 nan 0.000 0.477 33 S N 0.674 116.422 115.700 0.081 0.000 2.575 33 S HA 0.655 5.125 4.470 -0.000 0.000 0.278 33 S C 0.490 175.150 174.600 0.099 0.000 1.139 33 S CA -0.162 58.106 58.200 0.113 0.000 0.954 33 S CB 1.452 64.789 63.200 0.227 0.000 1.054 33 S HN 0.776 nan 8.310 nan 0.000 0.483 34 G N 2.783 111.624 108.800 0.070 0.000 3.189 34 G HA2 0.083 4.043 3.960 -0.000 0.000 0.225 34 G HA3 0.083 4.043 3.960 -0.000 0.000 0.225 34 G C 1.049 175.966 174.900 0.028 0.000 1.159 34 G CA -0.261 44.868 45.100 0.050 0.000 0.763 34 G HN 0.708 nan 8.290 nan 0.000 0.549 35 R N -0.465 120.049 120.500 0.023 0.000 2.148 35 R HA 0.039 4.379 4.340 -0.000 0.000 0.227 35 R C 0.423 176.669 176.300 -0.091 0.000 1.103 35 R CA 1.392 57.477 56.100 -0.025 0.000 0.983 35 R CB 0.100 30.396 30.300 -0.006 0.000 0.874 35 R HN 0.257 nan 8.270 nan 0.000 0.451 36 T N -1.665 112.819 114.554 -0.116 0.000 2.840 36 T HA 0.653 5.003 4.350 -0.000 0.000 0.317 36 T C -2.205 172.589 174.700 0.156 0.000 1.401 36 T CA -0.210 61.856 62.100 -0.055 0.000 1.028 36 T CB 1.874 70.563 68.868 -0.298 0.000 1.317 36 T HN 0.220 nan 8.240 nan 0.000 0.495 37 A N 1.839 124.868 122.820 0.348 0.000 2.594 37 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 37 A C -0.941 176.660 177.584 0.028 0.000 1.061 37 A CA -0.514 51.655 52.037 0.220 0.000 0.689 37 A CB 0.870 19.907 19.000 0.062 0.000 1.280 37 A HN 0.986 nan 8.150 nan 0.000 0.406 38 Y N 1.170 120.995 120.300 -0.791 0.000 2.343 38 Y HA 0.408 4.958 4.550 -0.000 0.000 0.294 38 Y C 0.523 176.140 175.900 -0.472 0.000 1.122 38 Y CA 1.532 58.954 58.100 -1.130 0.000 1.173 38 Y CB 0.244 37.677 38.460 -1.712 0.000 1.077 38 Y HN 0.571 nan 8.280 nan 0.000 0.542 39 K N -0.417 119.765 120.400 -0.365 0.000 2.435 39 K HA 0.489 4.809 4.320 -0.000 0.000 0.251 39 K C -0.021 176.501 176.600 -0.131 0.000 0.954 39 K CA -0.317 55.804 56.287 -0.277 0.000 0.820 39 K CB 2.115 34.490 32.500 -0.208 0.000 1.292 39 K HN 0.354 nan 8.250 nan 0.000 0.436 40 G N 0.704 109.444 108.800 -0.101 0.000 2.569 40 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.259 40 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.259 40 G C 0.329 175.209 174.900 -0.034 0.000 1.263 40 G CA 0.323 45.393 45.100 -0.051 0.000 0.928 40 G HN 0.764 nan 8.290 nan 0.000 0.572 41 S N -0.748 114.949 115.700 -0.004 0.000 2.603 41 S HA 0.523 4.993 4.470 -0.000 0.000 0.232 41 S C 0.356 174.979 174.600 0.038 0.000 1.016 41 S CA 0.897 59.104 58.200 0.012 0.000 0.976 41 S CB 0.701 63.907 63.200 0.011 0.000 0.921 41 S HN 0.756 nan 8.310 nan 0.000 0.516 42 E N 1.053 121.287 120.200 0.056 0.000 2.369 42 E HA 0.659 5.009 4.350 -0.000 0.000 0.270 42 E C -1.090 175.590 176.600 0.135 0.000 0.909 42 E CA -0.703 55.754 56.400 0.095 0.000 0.775 42 E CB 2.374 32.137 29.700 0.106 0.000 1.270 42 E HN 0.388 nan 8.360 nan 0.000 0.445 43 S N 0.704 116.490 115.700 0.143 0.000 2.720 43 S HA 0.601 5.071 4.470 -0.000 0.000 0.287 43 S C -1.398 173.149 174.600 -0.088 0.000 1.168 43 S CA -0.901 57.365 58.200 0.111 0.000 0.832 43 S CB 1.050 64.413 63.200 0.272 0.000 1.166 43 S HN 0.323 nan 8.310 nan 0.000 0.493 44 L N 1.850 122.790 121.223 -0.472 0.000 2.262 44 L HA 0.632 4.972 4.340 -0.000 0.000 0.288 44 L C -0.823 175.851 176.870 -0.327 0.000 1.035 44 L CA -0.782 53.691 54.840 -0.611 0.000 0.820 44 L CB 0.884 42.154 42.059 -1.316 0.000 1.204 44 L HN 0.773 nan 8.230 nan 0.000 0.424 45 L N 6.532 127.611 121.223 -0.240 0.000 2.349 45 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 45 L C -0.900 175.671 176.870 -0.498 0.000 1.115 45 L CA 0.157 54.729 54.840 -0.446 0.000 0.820 45 L CB 1.335 43.225 42.059 -0.282 0.000 1.135 45 L HN 0.387 nan 8.230 nan 0.000 0.445 46 V N 6.334 125.815 119.914 -0.723 0.000 2.378 46 V HA 0.681 4.801 4.120 -0.000 0.000 0.288 46 V C 0.020 175.768 176.094 -0.576 0.000 1.016 46 V CA -0.561 61.317 62.300 -0.704 0.000 0.840 46 V CB 1.016 32.101 31.823 -1.230 0.000 0.994 46 V HN 1.012 nan 8.190 nan 0.000 0.431 47 R N 2.375 122.660 120.500 -0.359 0.000 2.906 47 R HA 0.593 4.933 4.340 -0.000 0.000 0.258 47 R C 0.039 176.226 176.300 -0.188 0.000 1.156 47 R CA -0.673 55.276 56.100 -0.253 0.000 0.996 47 R CB 0.886 31.066 30.300 -0.200 0.000 1.259 47 R HN 0.488 nan 8.270 nan 0.000 0.462 48 N N -0.331 118.283 118.700 -0.144 0.000 2.714 48 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 48 N C -1.084 174.337 175.510 -0.148 0.000 1.117 48 N CA 0.587 53.562 53.050 -0.124 0.000 0.719 48 N CB -0.827 37.593 38.487 -0.110 0.000 1.081 48 N HN 0.414 nan 8.380 nan 0.000 0.557 49 R N 0.535 120.940 120.500 -0.158 0.000 2.442 49 R HA 0.116 4.456 4.340 -0.000 0.000 0.291 49 R C 1.585 177.776 176.300 -0.181 0.000 1.069 49 R CA 0.721 56.708 56.100 -0.189 0.000 1.022 49 R CB 0.370 30.580 30.300 -0.150 0.000 0.976 49 R HN 0.258 nan 8.270 nan 0.000 0.443 50 T N -1.603 112.812 114.554 -0.231 0.000 3.023 50 T HA 0.385 4.735 4.350 -0.000 0.000 0.253 50 T C 0.439 175.015 174.700 -0.207 0.000 1.038 50 T CA -0.049 61.941 62.100 -0.183 0.000 0.962 50 T CB 0.652 69.432 68.868 -0.147 0.000 1.018 50 T HN 0.561 nan 8.240 nan 0.000 0.521 51 A N -0.038 122.581 122.820 -0.335 0.000 2.606 51 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 51 A C 1.198 178.581 177.584 -0.334 0.000 1.082 51 A CA -0.355 51.490 52.037 -0.321 0.000 0.685 51 A CB 0.578 19.344 19.000 -0.390 0.000 1.284 51 A HN 0.337 nan 8.150 nan 0.000 0.408 52 A N 0.811 123.543 122.820 -0.146 0.000 1.978 52 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 52 A C 1.732 179.305 177.584 -0.019 0.000 1.170 52 A CA 2.018 54.015 52.037 -0.068 0.000 0.636 52 A CB -0.858 18.136 19.000 -0.010 0.000 0.810 52 A HN 1.532 nan 8.150 nan 0.000 0.448 53 W N 0.645 121.932 121.300 -0.022 0.000 2.465 53 W HA 0.002 4.662 4.660 -0.000 0.000 0.268 53 W C -0.038 176.480 176.519 -0.003 0.000 1.242 53 W CA 0.226 57.555 57.345 -0.026 0.000 1.248 53 W CB -1.348 28.045 29.460 -0.112 0.000 1.118 53 W HN 0.289 nan 8.180 nan 0.000 0.587 54 N N 1.185 119.532 118.700 -0.589 0.000 2.441 54 N HA 0.326 5.066 4.740 -0.000 0.000 0.251 54 N C 0.497 175.985 175.510 -0.037 0.000 1.242 54 N CA 0.938 53.713 53.050 -0.459 0.000 0.898 54 N CB 0.623 38.782 38.487 -0.548 0.000 1.100 54 N HN 0.191 nan 8.380 nan 0.000 0.443 55 G N -0.574 108.251 108.800 0.042 0.000 2.474 55 G HA2 0.528 4.488 3.960 -0.000 0.000 0.234 55 G HA3 0.528 4.488 3.960 -0.000 0.000 0.234 55 G C -2.043 172.950 174.900 0.155 0.000 1.204 55 G CA -0.276 44.958 45.100 0.224 0.000 0.939 55 G HN 0.697 nan 8.290 nan 0.000 0.491 56 A N -0.282 122.712 122.820 0.291 0.000 2.350 56 A HA 0.838 5.158 4.320 -0.000 0.000 0.324 56 A C -0.257 177.666 177.584 0.565 0.000 1.118 56 A CA -0.044 52.186 52.037 0.321 0.000 0.783 56 A CB 1.395 20.518 19.000 0.205 0.000 1.236 56 A HN 1.179 nan 8.150 nan 0.000 0.457 57 Q N 1.122 121.243 119.800 0.535 0.000 2.456 57 Q HA 0.779 5.119 4.340 -0.000 0.000 0.283 57 Q C -1.091 174.913 176.000 0.006 0.000 1.084 57 Q CA -1.019 55.008 55.803 0.374 0.000 0.801 57 Q CB 2.072 30.914 28.738 0.172 0.000 1.434 57 Q HN 0.680 nan 8.270 nan 0.000 0.419 58 R N 0.896 121.216 120.500 -0.301 0.000 2.510 58 R HA 0.601 4.941 4.340 -0.000 0.000 0.294 58 R C -1.291 174.818 176.300 -0.318 0.000 1.056 58 R CA -0.267 55.443 56.100 -0.651 0.000 0.918 58 R CB 2.018 31.316 30.300 -1.669 0.000 1.187 58 R HN 0.880 nan 8.270 nan 0.000 0.437 59 A N 5.118 127.790 122.820 -0.247 0.000 2.531 59 A HA 0.263 4.583 4.320 -0.000 0.000 0.236 59 A C -0.288 177.018 177.584 -0.464 0.000 1.062 59 A CA 0.105 51.771 52.037 -0.619 0.000 0.760 59 A CB 0.231 18.948 19.000 -0.473 0.000 0.995 59 A HN 0.677 nan 8.150 nan 0.000 0.501 60 L N 2.819 123.776 121.223 -0.444 0.000 2.305 60 L HA 0.249 4.589 4.340 -0.000 0.000 0.284 60 L C 0.314 177.117 176.870 -0.111 0.000 1.013 60 L CA -0.884 53.808 54.840 -0.247 0.000 0.819 60 L CB 1.184 43.062 42.059 -0.301 0.000 1.227 60 L HN 0.778 nan 8.230 nan 0.000 0.417 61 N N 5.618 124.322 118.700 0.006 0.000 2.452 61 N HA 0.066 4.806 4.740 -0.000 0.000 0.266 61 N C -1.764 173.764 175.510 0.029 0.000 1.209 61 N CA -1.409 51.642 53.050 0.002 0.000 0.929 61 N CB 1.311 39.802 38.487 0.008 0.000 1.063 61 N HN 0.298 nan 8.380 nan 0.000 0.472 62 P HA -0.055 nan 4.420 nan 0.000 0.233 62 P C 0.913 178.202 177.300 -0.018 0.000 1.167 62 P CA 0.762 63.863 63.100 0.002 0.000 0.770 62 P CB 0.165 31.861 31.700 -0.006 0.000 0.837 63 R N -0.651 119.826 120.500 -0.038 0.000 2.240 63 R HA 0.056 4.396 4.340 -0.000 0.000 0.203 63 R C 1.093 177.325 176.300 -0.114 0.000 1.011 63 R CA 1.262 57.331 56.100 -0.052 0.000 1.007 63 R CB -0.537 29.741 30.300 -0.037 0.000 0.911 63 R HN -0.020 nan 8.270 nan 0.000 0.468 64 T N -0.290 114.145 114.554 -0.199 0.000 3.044 64 T HA 0.183 4.533 4.350 -0.000 0.000 0.237 64 T C -0.118 174.120 174.700 -0.770 0.000 1.001 64 T CA 0.378 62.181 62.100 -0.494 0.000 1.160 64 T CB 0.080 68.618 68.868 -0.551 0.000 0.889 64 T HN 0.042 nan 8.240 nan 0.000 0.442 65 F N 3.028 122.720 119.950 -0.430 0.000 2.384 65 F HA 0.407 4.934 4.527 -0.000 0.000 0.359 65 F C -0.176 175.505 175.800 -0.198 0.000 1.143 65 F CA -0.846 56.786 58.000 -0.612 0.000 1.216 65 F CB 0.145 38.868 39.000 -0.462 0.000 1.512 65 F HN -0.163 nan 8.300 nan 0.000 0.573 66 V N 4.939 124.944 119.914 0.152 0.000 2.470 66 V HA 0.119 4.239 4.120 -0.000 0.000 0.276 66 V C -1.928 174.294 176.094 0.214 0.000 1.040 66 V CA -1.889 60.518 62.300 0.179 0.000 1.008 66 V CB 0.272 32.184 31.823 0.149 0.000 0.990 66 V HN 0.368 nan 8.190 nan 0.000 0.477 67 P HA 0.168 nan 4.420 nan 0.000 0.264 67 P C 1.056 178.382 177.300 0.042 0.000 1.183 67 P CA 1.512 64.644 63.100 0.054 0.000 0.763 67 P CB 0.557 32.259 31.700 0.003 0.000 0.807 68 G N 2.144 110.952 108.800 0.013 0.000 2.241 68 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 68 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 68 G C 0.271 175.160 174.900 -0.019 0.000 0.998 68 G CA -0.292 44.798 45.100 -0.016 0.000 0.621 68 G HN 0.591 nan 8.290 nan 0.000 0.519 69 N N 0.445 119.167 118.700 0.037 0.000 2.495 69 N HA 0.539 5.279 4.740 -0.000 0.000 0.280 69 N C -0.481 174.920 175.510 -0.182 0.000 1.168 69 N CA 0.079 53.073 53.050 -0.094 0.000 0.978 69 N CB 0.791 39.208 38.487 -0.116 0.000 1.191 69 N HN 0.131 nan 8.380 nan 0.000 0.497 70 T N 1.246 115.538 114.554 -0.437 0.000 2.867 70 T HA 0.476 4.826 4.350 -0.000 0.000 0.282 70 T C -1.121 173.254 174.700 -0.541 0.000 1.000 70 T CA -0.184 61.737 62.100 -0.297 0.000 1.042 70 T CB 0.485 69.243 68.868 -0.183 0.000 0.973 70 T HN 0.309 nan 8.240 nan 0.000 0.465 71 Y N -0.525 119.850 120.300 0.126 0.000 2.689 71 Y HA 0.568 5.118 4.550 -0.000 0.000 0.333 71 Y C -0.095 175.780 175.900 -0.042 0.000 1.190 71 Y CA -1.233 56.900 58.100 0.055 0.000 1.063 71 Y CB 1.225 39.733 38.460 0.081 0.000 1.294 71 Y HN 0.742 nan 8.280 nan 0.000 0.466 72 C N 1.859 121.154 119.300 -0.008 0.000 2.355 72 C HA 0.825 5.285 4.460 -0.000 0.000 0.332 72 C C -1.258 173.522 174.990 -0.350 0.000 1.255 72 C CA -0.730 58.236 59.018 -0.087 0.000 1.792 72 C CB -1.308 26.436 27.740 0.007 0.000 2.300 72 C HN 0.563 nan 8.230 nan 0.000 0.515 73 F N 3.662 123.672 119.950 0.100 0.000 2.540 73 F HA 0.669 5.196 4.527 -0.000 0.000 0.317 73 F C 0.324 176.199 175.800 0.125 0.000 1.104 73 F CA -0.197 57.855 58.000 0.086 0.000 0.913 73 F CB 2.116 41.137 39.000 0.035 0.000 1.170 73 F HN 0.642 nan 8.300 nan 0.000 0.450 74 S N 2.066 117.969 115.700 0.338 0.000 2.556 74 S HA 0.908 5.378 4.470 -0.000 0.000 0.271 74 S C -1.835 172.934 174.600 0.281 0.000 1.135 74 S CA -0.526 57.882 58.200 0.346 0.000 0.858 74 S CB 1.816 65.261 63.200 0.409 0.000 1.114 74 S HN 0.789 nan 8.310 nan 0.000 0.468 75 V N 2.509 122.582 119.914 0.265 0.000 3.234 75 V HA 0.675 4.795 4.120 -0.000 0.000 0.280 75 V C -1.600 174.560 176.094 0.109 0.000 1.580 75 V CA -0.048 62.352 62.300 0.167 0.000 1.032 75 V CB 1.771 33.687 31.823 0.154 0.000 1.203 75 V HN 1.427 nan 8.190 nan 0.000 0.459 76 V N 2.059 121.960 119.914 -0.022 0.000 2.715 76 V HA 1.098 5.218 4.120 -0.000 0.000 0.310 76 V C -0.184 175.959 176.094 0.081 0.000 1.054 76 V CA 0.071 62.322 62.300 -0.081 0.000 0.928 76 V CB 1.356 32.866 31.823 -0.521 0.000 1.007 76 V HN 2.223 nan 8.190 nan 0.000 0.437 77 A N 3.236 126.100 122.820 0.072 0.000 2.539 77 A HA 1.035 5.355 4.320 -0.000 0.000 0.296 77 A C -0.288 177.166 177.584 -0.217 0.000 1.073 77 A CA 0.010 51.938 52.037 -0.182 0.000 0.700 77 A CB 1.957 20.307 19.000 -1.083 0.000 1.296 77 A HN 2.324 nan 8.150 nan 0.000 0.405 78 S N -0.288 115.264 115.700 -0.247 0.000 2.615 78 S HA 0.894 5.364 4.470 -0.000 0.000 0.269 78 S C -0.869 173.926 174.600 0.325 0.000 1.161 78 S CA -0.533 57.562 58.200 -0.175 0.000 0.817 78 S CB 1.157 63.696 63.200 -1.102 0.000 1.131 78 S HN 1.953 nan 8.310 nan 0.000 0.467 79 F N -1.191 118.859 119.950 0.166 0.000 2.613 79 F HA 0.776 5.303 4.527 -0.000 0.000 0.314 79 F C -0.206 175.642 175.800 0.080 0.000 1.075 79 F CA -1.273 56.875 58.000 0.246 0.000 0.945 79 F CB 0.714 39.859 39.000 0.242 0.000 1.310 79 F HN 0.494 nan 8.300 nan 0.000 0.467 80 I N -0.073 120.611 120.570 0.189 0.000 3.445 80 I HA 0.137 4.307 4.170 -0.000 0.000 0.288 80 I C -0.060 176.115 176.117 0.096 0.000 1.198 80 I CA 0.270 61.564 61.300 -0.009 0.000 1.417 80 I CB 0.323 38.356 38.000 0.054 0.000 1.205 80 I HN 0.756 nan 8.210 nan 0.000 0.448 81 E N -0.085 120.306 120.200 0.320 0.000 2.413 81 E HA 0.488 4.838 4.350 -0.000 0.000 0.277 81 E C 0.020 176.770 176.600 0.249 0.000 0.958 81 E CA -0.273 56.275 56.400 0.246 0.000 0.779 81 E CB 2.265 32.044 29.700 0.131 0.000 1.278 81 E HN 0.073 nan 8.360 nan 0.000 0.456 82 G N -0.328 108.561 108.800 0.149 0.000 2.179 82 G HA2 0.098 4.058 3.960 -0.000 0.000 0.220 82 G HA3 0.098 4.058 3.960 -0.000 0.000 0.220 82 G C -0.012 174.885 174.900 -0.005 0.000 0.990 82 G CA 0.062 45.191 45.100 0.049 0.000 0.646 82 G HN 1.231 nan 8.290 nan 0.000 0.517 83 A N -0.784 122.069 122.820 0.055 0.000 2.601 83 A HA 0.881 5.201 4.320 -0.000 0.000 0.291 83 A C 0.980 178.651 177.584 0.144 0.000 1.075 83 A CA 0.789 52.813 52.037 -0.021 0.000 0.671 83 A CB 0.309 19.129 19.000 -0.300 0.000 1.277 83 A HN 1.493 nan 8.150 nan 0.000 0.417 84 S N -0.184 115.563 115.700 0.078 0.000 2.458 84 S HA 0.349 4.818 4.470 -0.000 0.000 0.223 84 S C 0.798 175.506 174.600 0.180 0.000 1.019 84 S CA 1.109 59.379 58.200 0.116 0.000 0.937 84 S CB -0.469 62.760 63.200 0.048 0.000 0.788 84 S HN 2.283 nan 8.310 nan 0.000 0.511 85 S N -1.115 114.646 115.700 0.103 0.000 2.611 85 S HA 0.700 5.170 4.470 -0.000 0.000 0.268 85 S C -0.890 173.607 174.600 -0.172 0.000 1.156 85 S CA -0.457 57.806 58.200 0.105 0.000 0.817 85 S CB 1.564 64.795 63.200 0.052 0.000 1.122 85 S HN 0.255 nan 8.310 nan 0.000 0.466 86 T N -0.013 114.406 114.554 -0.226 0.000 2.816 86 T HA 0.697 5.047 4.350 -0.000 0.000 0.299 86 T C -1.669 172.803 174.700 -0.380 0.000 1.230 86 T CA -0.309 61.511 62.100 -0.467 0.000 1.007 86 T CB 1.923 70.231 68.868 -0.934 0.000 1.289 86 T HN 0.787 nan 8.240 nan 0.000 0.508 87 T N 3.152 117.471 114.554 -0.392 0.000 2.842 87 T HA 0.534 4.884 4.350 -0.000 0.000 0.308 87 T C -0.919 173.607 174.700 -0.291 0.000 1.041 87 T CA -0.244 61.709 62.100 -0.245 0.000 0.964 87 T CB -0.290 68.498 68.868 -0.132 0.000 0.972 87 T HN 0.347 nan 8.240 nan 0.000 0.460 88 F N 2.143 122.024 119.950 -0.115 0.000 2.443 88 F HA 0.397 4.924 4.527 -0.000 0.000 0.353 88 F C 0.733 176.463 175.800 -0.118 0.000 1.101 88 F CA -0.929 56.968 58.000 -0.172 0.000 1.226 88 F CB 0.436 39.350 39.000 -0.144 0.000 1.140 88 F HN 0.432 nan 8.300 nan 0.000 0.557 89 C N 5.305 124.653 119.300 0.080 0.000 2.396 89 C HA 0.599 5.059 4.460 -0.000 0.000 0.321 89 C C -0.036 174.924 174.990 -0.051 0.000 1.233 89 C CA -1.202 57.819 59.018 0.005 0.000 1.440 89 C CB 0.899 28.631 27.740 -0.013 0.000 2.110 89 C HN 0.853 nan 8.230 nan 0.000 0.473 90 M N 4.433 123.978 119.600 -0.093 0.000 2.227 90 M HA 0.544 5.024 4.480 -0.000 0.000 0.335 90 M C -0.916 175.197 176.300 -0.311 0.000 1.053 90 M CA 0.176 55.380 55.300 -0.160 0.000 0.973 90 M CB 0.495 33.054 32.600 -0.068 0.000 1.623 90 M HN 0.761 nan 8.290 nan 0.000 0.434 91 K N 3.445 123.517 120.400 -0.547 0.000 2.495 91 K HA 0.597 4.917 4.320 -0.000 0.000 0.268 91 K C -1.900 174.402 176.600 -0.497 0.000 1.008 91 K CA -1.036 54.902 56.287 -0.581 0.000 0.882 91 K CB 2.377 34.450 32.500 -0.713 0.000 1.443 91 K HN 0.606 nan 8.250 nan 0.000 0.447 92 L N 1.733 122.836 121.223 -0.201 0.000 2.287 92 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 92 L C -0.712 176.375 176.870 0.361 0.000 1.022 92 L CA 0.060 54.919 54.840 0.032 0.000 0.814 92 L CB 1.453 43.533 42.059 0.036 0.000 1.217 92 L HN 0.559 nan 8.230 nan 0.000 0.420 93 Q N 4.355 124.446 119.800 0.485 0.000 2.282 93 Q HA 0.513 4.853 4.340 -0.000 0.000 0.260 93 Q C -1.870 174.311 176.000 0.302 0.000 0.964 93 Q CA -0.623 55.394 55.803 0.357 0.000 0.880 93 Q CB 1.680 30.619 28.738 0.335 0.000 1.286 93 Q HN 0.708 nan 8.270 nan 0.000 0.445 94 Y N -0.932 119.341 120.300 -0.045 0.000 2.713 94 Y HA 0.571 5.121 4.550 -0.000 0.000 0.335 94 Y C -1.961 173.889 175.900 -0.083 0.000 1.222 94 Y CA -1.231 56.854 58.100 -0.024 0.000 1.061 94 Y CB 0.682 39.138 38.460 -0.008 0.000 1.314 94 Y HN 0.207 nan 8.280 nan 0.000 0.453 95 V N 3.530 123.497 119.914 0.089 0.000 2.394 95 V HA 0.287 4.407 4.120 -0.000 0.000 0.282 95 V C -0.287 175.884 176.094 0.129 0.000 1.031 95 V CA -0.376 61.916 62.300 -0.015 0.000 0.881 95 V CB 0.820 32.654 31.823 0.019 0.000 0.982 95 V HN 0.879 nan 8.190 nan 0.000 0.451 96 D N 4.175 124.582 120.400 0.011 0.000 2.440 96 D HA 0.206 4.846 4.640 -0.000 0.000 0.269 96 D C 1.518 177.871 176.300 0.088 0.000 1.249 96 D CA 0.156 54.248 54.000 0.153 0.000 1.055 96 D CB 0.677 41.534 40.800 0.096 0.000 1.104 96 D HN 0.441 nan 8.370 nan 0.000 0.561 97 G N -1.269 107.581 108.800 0.083 0.000 2.448 97 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 97 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 97 G C 1.183 176.099 174.900 0.027 0.000 1.127 97 G CA 0.610 45.739 45.100 0.049 0.000 0.766 97 G HN 0.428 nan 8.290 nan 0.000 0.552 98 S N -0.087 115.624 115.700 0.018 0.000 2.634 98 S HA 0.376 4.846 4.470 -0.000 0.000 0.221 98 S C 1.690 176.286 174.600 -0.006 0.000 0.952 98 S CA 0.590 58.792 58.200 0.004 0.000 0.930 98 S CB 0.166 63.367 63.200 0.001 0.000 0.780 98 S HN 1.110 nan 8.310 nan 0.000 0.498 99 G N 1.527 110.323 108.800 -0.006 0.000 2.159 99 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.256 99 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.256 99 G C 0.144 175.018 174.900 -0.043 0.000 0.977 99 G CA 0.312 45.402 45.100 -0.017 0.000 0.652 99 G HN 0.467 nan 8.290 nan 0.000 0.531 100 T N 0.766 115.282 114.554 -0.064 0.000 2.767 100 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 100 T C 0.312 174.893 174.700 -0.198 0.000 0.963 100 T CA -0.171 61.868 62.100 -0.101 0.000 1.019 100 T CB 1.627 70.444 68.868 -0.084 0.000 0.923 100 T HN 0.425 nan 8.240 nan 0.000 0.468 101 Q N 3.390 123.059 119.800 -0.218 0.000 2.297 101 Q HA 0.172 4.512 4.340 -0.000 0.000 0.267 101 Q C -0.317 175.249 176.000 -0.723 0.000 1.006 101 Q CA -0.172 55.392 55.803 -0.399 0.000 0.896 101 Q CB 0.415 28.999 28.738 -0.257 0.000 1.186 101 Q HN 0.355 nan 8.270 nan 0.000 0.392 102 R N 3.027 122.867 120.500 -1.100 0.000 2.832 102 R HA 0.432 4.772 4.340 -0.000 0.000 0.271 102 R C -1.373 174.131 176.300 -1.328 0.000 0.996 102 R CA -0.717 54.688 56.100 -1.157 0.000 0.977 102 R CB 1.155 30.816 30.300 -1.064 0.000 1.168 102 R HN 0.598 nan 8.270 nan 0.000 0.482 103 Y N -0.464 119.796 120.300 -0.067 0.000 2.327 103 Y HA 0.318 4.868 4.550 -0.000 0.000 0.325 103 Y C -0.389 175.595 175.900 0.140 0.000 0.999 103 Y CA -1.005 57.165 58.100 0.117 0.000 1.195 103 Y CB 1.904 40.450 38.460 0.143 0.000 1.132 103 Y HN 0.448 nan 8.280 nan 0.000 0.455 104 D N 1.377 121.942 120.400 0.275 0.000 2.505 104 D HA 0.361 5.001 4.640 -0.000 0.000 0.249 104 D C -0.769 175.595 176.300 0.107 0.000 1.082 104 D CA -0.404 53.735 54.000 0.232 0.000 0.839 104 D CB 1.659 42.668 40.800 0.347 0.000 1.317 104 D HN 0.394 nan 8.370 nan 0.000 0.497 105 T N 4.269 118.871 114.554 0.080 0.000 2.834 105 T HA 0.172 4.522 4.350 -0.000 0.000 0.298 105 T C 1.622 176.283 174.700 -0.065 0.000 0.966 105 T CA -0.014 62.077 62.100 -0.015 0.000 1.141 105 T CB 0.505 69.385 68.868 0.021 0.000 0.905 105 T HN 0.367 nan 8.240 nan 0.000 0.535 106 I N 1.450 121.872 120.570 -0.248 0.000 2.494 106 I HA 0.160 4.330 4.170 -0.000 0.000 0.250 106 I C 0.769 176.815 176.117 -0.118 0.000 1.112 106 I CA 0.608 61.687 61.300 -0.367 0.000 1.438 106 I CB 0.302 37.932 38.000 -0.617 0.000 1.111 106 I HN 0.545 nan 8.210 nan 0.000 0.431 107 D N -0.125 120.221 120.400 -0.089 0.000 2.663 107 D HA 0.452 5.092 4.640 -0.000 0.000 0.233 107 D C -1.285 175.009 176.300 -0.010 0.000 1.240 107 D CA -0.535 53.450 54.000 -0.025 0.000 0.774 107 D CB 1.341 42.134 40.800 -0.012 0.000 1.443 107 D HN 0.057 nan 8.370 nan 0.000 0.441 108 M N 0.513 120.123 119.600 0.018 0.000 2.433 108 M HA 0.657 5.137 4.480 -0.000 0.000 0.290 108 M C -1.605 174.730 176.300 0.058 0.000 1.173 108 M CA -0.823 54.498 55.300 0.036 0.000 0.905 108 M CB 2.815 35.428 32.600 0.021 0.000 1.692 108 M HN -0.017 nan 8.290 nan 0.000 0.462 109 K N 1.769 122.225 120.400 0.093 0.000 2.501 109 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 109 K C -1.320 175.345 176.600 0.108 0.000 0.934 109 K CA -0.617 55.733 56.287 0.105 0.000 0.797 109 K CB 2.779 35.358 32.500 0.133 0.000 1.270 109 K HN 0.850 nan 8.250 nan 0.000 0.431 110 T N 1.128 115.723 114.554 0.069 0.000 2.875 110 T HA 0.510 4.860 4.350 -0.000 0.000 0.284 110 T C -0.655 174.092 174.700 0.079 0.000 0.995 110 T CA -0.516 61.604 62.100 0.034 0.000 1.060 110 T CB 1.311 70.184 68.868 0.008 0.000 0.967 110 T HN 0.334 nan 8.240 nan 0.000 0.476 111 V N 1.597 121.564 119.914 0.088 0.000 3.178 111 V HA 0.826 4.946 4.120 -0.000 0.000 0.302 111 V C 0.035 176.234 176.094 0.175 0.000 1.262 111 V CA -0.443 61.941 62.300 0.140 0.000 1.030 111 V CB 2.274 34.228 31.823 0.218 0.000 1.074 111 V HN 0.985 nan 8.190 nan 0.000 0.438 112 G N 2.914 111.776 108.800 0.103 0.000 2.543 112 G HA2 0.672 4.632 3.960 -0.000 0.000 0.290 112 G HA3 0.672 4.632 3.960 -0.000 0.000 0.290 112 G C -2.877 171.906 174.900 -0.194 0.000 1.310 112 G CA -1.394 43.748 45.100 0.069 0.000 1.025 112 G HN 0.610 nan 8.290 nan 0.000 0.502 113 P HA 0.130 nan 4.420 nan 0.000 0.272 113 P C -0.248 176.710 177.300 -0.569 0.000 1.230 113 P CA -0.346 62.170 63.100 -0.972 0.000 0.788 113 P CB 0.376 31.775 31.700 -0.501 0.000 0.949 114 N N -0.407 117.930 118.700 -0.604 0.000 2.727 114 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 114 N C -0.441 174.875 175.510 -0.323 0.000 1.048 114 N CA 1.046 53.854 53.050 -0.403 0.000 0.714 114 N CB -1.136 37.196 38.487 -0.259 0.000 0.959 114 N HN 0.648 nan 8.380 nan 0.000 0.544 115 Q N -0.365 119.221 119.800 -0.357 0.000 2.275 115 Q HA 0.238 4.578 4.340 -0.000 0.000 0.258 115 Q C -1.261 174.650 176.000 -0.149 0.000 0.960 115 Q CA -0.613 55.085 55.803 -0.175 0.000 0.801 115 Q CB 0.946 29.639 28.738 -0.074 0.000 1.302 115 Q HN 0.239 nan 8.270 nan 0.000 0.433 116 W N 2.877 124.192 121.300 0.024 0.000 2.251 116 W HA 0.366 5.026 4.660 -0.000 0.000 0.327 116 W C 0.050 176.548 176.519 -0.035 0.000 1.361 116 W CA -0.194 57.135 57.345 -0.026 0.000 1.234 116 W CB 0.863 30.294 29.460 -0.048 0.000 1.212 116 W HN 0.317 nan 8.180 nan 0.000 0.557 117 V N 4.240 124.268 119.914 0.191 0.000 2.680 117 V HA 0.281 4.401 4.120 -0.000 0.000 0.309 117 V C -0.600 175.564 176.094 0.117 0.000 1.052 117 V CA -1.091 61.298 62.300 0.149 0.000 0.908 117 V CB 1.535 33.471 31.823 0.187 0.000 1.001 117 V HN 0.573 nan 8.190 nan 0.000 0.431 118 H N 6.450 125.513 119.070 -0.011 0.000 2.782 118 H HA 0.439 4.995 4.556 -0.000 0.000 0.285 118 H C -0.733 174.622 175.328 0.045 0.000 1.093 118 H CA -0.717 55.307 56.048 -0.041 0.000 1.410 118 H CB 0.749 30.470 29.762 -0.069 0.000 1.439 118 H HN 0.519 nan 8.280 nan 0.000 0.469 119 L N 6.398 127.689 121.223 0.114 0.000 2.276 119 L HA 0.217 4.557 4.340 -0.000 0.000 0.286 119 L C -0.986 175.879 176.870 -0.008 0.000 1.061 119 L CA -0.422 54.439 54.840 0.036 0.000 0.807 119 L CB 0.507 42.597 42.059 0.051 0.000 1.177 119 L HN 0.593 nan 8.230 nan 0.000 0.429 120 Y N 3.942 124.097 120.300 -0.241 0.000 2.480 120 Y HA 0.459 5.009 4.550 -0.000 0.000 0.329 120 Y C -1.349 174.499 175.900 -0.086 0.000 1.127 120 Y CA -1.226 56.709 58.100 -0.274 0.000 1.037 120 Y CB 1.717 39.737 38.460 -0.735 0.000 1.320 120 Y HN 0.570 nan 8.280 nan 0.000 0.446 121 N N 7.573 126.015 118.700 -0.429 0.000 2.629 121 N HA 0.357 5.097 4.740 -0.000 0.000 0.277 121 N C -2.820 172.478 175.510 -0.353 0.000 1.188 121 N CA -1.884 50.947 53.050 -0.364 0.000 0.835 121 N CB 2.531 40.998 38.487 -0.033 0.000 1.420 121 N HN 0.341 nan 8.380 nan 0.000 0.542 122 P HA 0.082 nan 4.420 nan 0.000 0.236 122 P C -0.143 177.119 177.300 -0.063 0.000 1.177 122 P CA 0.890 63.834 63.100 -0.259 0.000 0.773 122 P CB 0.536 32.098 31.700 -0.231 0.000 0.878 123 Q N -0.779 119.006 119.800 -0.024 0.000 2.318 123 Q HA 0.193 4.533 4.340 -0.000 0.000 0.371 123 Q C -1.082 174.969 176.000 0.086 0.000 0.896 123 Q CA -0.636 55.177 55.803 0.018 0.000 1.134 123 Q CB 0.016 28.746 28.738 -0.013 0.000 1.329 123 Q HN 0.298 nan 8.270 nan 0.000 0.413 124 Y N 0.928 121.276 120.300 0.080 0.000 2.365 124 Y HA 0.303 4.853 4.550 -0.000 0.000 0.340 124 Y C -0.002 176.005 175.900 0.178 0.000 1.016 124 Y CA -0.525 57.666 58.100 0.153 0.000 1.196 124 Y CB 0.661 39.284 38.460 0.272 0.000 1.167 124 Y HN 0.067 nan 8.280 nan 0.000 0.509 125 R N 7.246 127.417 120.500 -0.549 0.000 2.254 125 R HA 0.422 4.762 4.340 -0.000 0.000 0.318 125 R C -1.071 174.903 176.300 -0.544 0.000 1.031 125 R CA -0.473 55.400 56.100 -0.379 0.000 0.905 125 R CB 0.450 30.591 30.300 -0.265 0.000 1.050 125 R HN 0.814 nan 8.270 nan 0.000 0.456 126 I N 7.483 127.974 120.570 -0.131 0.000 2.416 126 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 126 I C -1.839 174.181 176.117 -0.163 0.000 1.051 126 I CA -2.282 58.974 61.300 -0.074 0.000 1.375 126 I CB 1.383 39.476 38.000 0.154 0.000 1.407 126 I HN 0.444 nan 8.210 nan 0.000 0.516 127 P HA -0.061 nan 4.420 nan 0.000 0.266 127 P C 0.589 177.791 177.300 -0.163 0.000 1.186 127 P CA 0.148 63.109 63.100 -0.231 0.000 0.767 127 P CB 0.531 32.013 31.700 -0.362 0.000 0.820 128 S N 0.937 116.585 115.700 -0.086 0.000 2.428 128 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 128 S C 1.122 175.703 174.600 -0.032 0.000 1.014 128 S CA 1.205 59.377 58.200 -0.046 0.000 0.957 128 S CB -0.746 62.438 63.200 -0.027 0.000 0.784 128 S HN 0.566 nan 8.310 nan 0.000 0.499 129 D N 1.992 122.380 120.400 -0.021 0.000 2.328 129 D HA 0.310 4.950 4.640 -0.000 0.000 0.226 129 D C 0.494 176.823 176.300 0.048 0.000 1.066 129 D CA 0.141 54.156 54.000 0.024 0.000 0.861 129 D CB -0.342 40.493 40.800 0.058 0.000 0.912 129 D HN 0.509 nan 8.370 nan 0.000 0.521 130 A N 0.700 123.501 122.820 -0.031 0.000 2.401 130 A HA 0.542 4.862 4.320 -0.000 0.000 0.259 130 A C 0.620 178.234 177.584 0.051 0.000 1.103 130 A CA -0.106 51.935 52.037 0.006 0.000 0.789 130 A CB 0.255 19.046 19.000 -0.350 0.000 1.035 130 A HN 0.332 nan 8.150 nan 0.000 0.491 131 T N -1.282 113.341 114.554 0.115 0.000 2.865 131 T HA 0.565 4.915 4.350 -0.000 0.000 0.294 131 T C -0.424 174.322 174.700 0.077 0.000 1.119 131 T CA -0.056 62.082 62.100 0.063 0.000 1.007 131 T CB 1.416 70.311 68.868 0.047 0.000 1.225 131 T HN 0.739 nan 8.240 nan 0.000 0.515 132 D N 0.381 120.794 120.400 0.022 0.000 2.737 132 D HA -0.146 4.494 4.640 -0.000 0.000 0.238 132 D C -0.424 175.880 176.300 0.007 0.000 1.157 132 D CA 0.610 54.616 54.000 0.010 0.000 0.694 132 D CB -1.187 39.667 40.800 0.089 0.000 1.021 132 D HN 0.680 nan 8.370 nan 0.000 0.420 133 M N 0.366 119.900 119.600 -0.109 0.000 2.250 133 M HA 0.380 4.860 4.480 -0.000 0.000 0.344 133 M C -0.236 175.836 176.300 -0.381 0.000 1.150 133 M CA -0.051 55.200 55.300 -0.081 0.000 1.147 133 M CB 1.113 33.664 32.600 -0.080 0.000 1.498 133 M HN 0.027 nan 8.290 nan 0.000 0.461 134 Y N 0.508 120.812 120.300 0.006 0.000 2.421 134 Y HA 0.508 5.058 4.550 -0.000 0.000 0.339 134 Y C -0.494 175.405 175.900 -0.001 0.000 0.996 134 Y CA -0.989 57.096 58.100 -0.026 0.000 1.046 134 Y CB 1.785 40.264 38.460 0.032 0.000 1.226 134 Y HN 0.425 nan 8.280 nan 0.000 0.445 135 V N 5.931 125.839 119.914 -0.011 0.000 2.509 135 V HA 0.605 4.725 4.120 -0.000 0.000 0.284 135 V C -1.386 174.843 176.094 0.226 0.000 1.047 135 V CA -0.356 61.909 62.300 -0.058 0.000 0.952 135 V CB 0.598 32.257 31.823 -0.273 0.000 0.988 135 V HN 0.717 nan 8.190 nan 0.000 0.469 136 Y N 3.637 124.021 120.300 0.139 0.000 2.615 136 Y HA 0.863 5.413 4.550 -0.000 0.000 0.341 136 Y C -1.252 174.803 175.900 0.258 0.000 1.089 136 Y CA -1.352 56.910 58.100 0.270 0.000 1.049 136 Y CB 1.871 40.466 38.460 0.225 0.000 1.296 136 Y HN 0.375 nan 8.280 nan 0.000 0.470 137 V N 1.870 122.044 119.914 0.433 0.000 2.588 137 V HA 0.946 5.066 4.120 -0.000 0.000 0.304 137 V C -0.298 176.037 176.094 0.401 0.000 1.042 137 V CA -0.041 62.423 62.300 0.273 0.000 0.877 137 V CB 0.780 32.749 31.823 0.245 0.000 0.996 137 V HN 1.251 nan 8.190 nan 0.000 0.425 138 A N 3.242 126.198 122.820 0.226 0.000 2.535 138 A HA 1.010 5.330 4.320 -0.000 0.000 0.296 138 A C -0.244 177.312 177.584 -0.047 0.000 1.248 138 A CA -0.048 52.109 52.037 0.199 0.000 0.686 138 A CB 1.936 21.128 19.000 0.321 0.000 1.315 138 A HN 0.936 nan 8.150 nan 0.000 0.460 139 T N -3.095 111.405 114.554 -0.089 0.000 2.942 139 T HA 0.664 5.014 4.350 -0.000 0.000 0.289 139 T C 0.911 175.554 174.700 -0.095 0.000 1.044 139 T CA 0.210 62.189 62.100 -0.201 0.000 1.023 139 T CB 1.533 70.175 68.868 -0.376 0.000 1.123 139 T HN 1.708 nan 8.240 nan 0.000 0.512 140 A N 0.129 122.877 122.820 -0.120 0.000 1.970 140 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 140 A C 1.284 178.835 177.584 -0.055 0.000 1.170 140 A CA 1.347 53.347 52.037 -0.061 0.000 0.645 140 A CB -0.579 18.383 19.000 -0.065 0.000 0.816 140 A HN 0.879 nan 8.150 nan 0.000 0.447 141 D N -1.148 119.194 120.400 -0.098 0.000 3.120 141 D HA 0.222 4.862 4.640 -0.000 0.000 0.331 141 D C -1.250 174.985 176.300 -0.109 0.000 1.595 141 D CA 0.214 54.165 54.000 -0.082 0.000 0.771 141 D CB 0.069 40.825 40.800 -0.073 0.000 1.274 141 D HN 0.508 nan 8.370 nan 0.000 0.503 142 D N -2.817 117.506 120.400 -0.129 0.000 2.768 142 D HA 0.366 5.006 4.640 -0.000 0.000 0.327 142 D C 0.089 176.318 176.300 -0.118 0.000 1.302 142 D CA -0.504 53.414 54.000 -0.137 0.000 0.897 142 D CB 0.500 41.181 40.800 -0.197 0.000 1.420 142 D HN -0.157 nan 8.370 nan 0.000 0.494 143 T N -2.219 112.269 114.554 -0.110 0.000 3.252 143 T HA 0.292 4.642 4.350 -0.000 0.000 0.286 143 T C 0.926 175.585 174.700 -0.069 0.000 1.013 143 T CA -0.609 61.438 62.100 -0.089 0.000 0.914 143 T CB -1.011 67.797 68.868 -0.099 0.000 1.131 143 T HN 0.612 nan 8.240 nan 0.000 0.529 144 I N -0.348 120.171 120.570 -0.086 0.000 2.892 144 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 144 I C 0.101 176.238 176.117 0.034 0.000 1.205 144 I CA -0.474 60.790 61.300 -0.059 0.000 1.409 144 I CB 0.190 38.087 38.000 -0.172 0.000 1.367 144 I HN 0.050 nan 8.210 nan 0.000 0.597 145 N N 3.782 122.483 118.700 0.000 0.000 2.441 145 N HA 0.403 5.143 4.740 -0.000 0.000 0.251 145 N C -0.852 174.694 175.510 0.059 0.000 1.242 145 N CA -0.033 52.964 53.050 -0.088 0.000 0.898 145 N CB 0.571 38.978 38.487 -0.133 0.000 1.100 145 N HN 0.566 nan 8.380 nan 0.000 0.443 146 F N -0.529 119.300 119.950 -0.202 0.000 2.715 146 F HA 0.600 5.127 4.527 -0.000 0.000 0.318 146 F C -1.788 173.749 175.800 -0.438 0.000 1.141 146 F CA -1.251 56.702 58.000 -0.079 0.000 0.950 146 F CB 0.912 40.096 39.000 0.306 0.000 1.374 146 F HN 0.244 nan 8.300 nan 0.000 0.477 147 Y N 2.005 122.458 120.300 0.254 0.000 2.462 147 Y HA 0.730 5.280 4.550 -0.000 0.000 0.346 147 Y C -0.112 175.906 175.900 0.198 0.000 0.976 147 Y CA -1.397 56.761 58.100 0.096 0.000 1.044 147 Y CB 2.024 40.546 38.460 0.102 0.000 1.230 147 Y HN 0.778 nan 8.280 nan 0.000 0.455 148 I N -1.038 119.632 120.570 0.166 0.000 2.892 148 I HA 0.882 5.052 4.170 -0.000 0.000 0.306 148 I C -1.447 174.688 176.117 0.031 0.000 1.078 148 I CA -0.751 60.613 61.300 0.107 0.000 1.032 148 I CB 2.596 40.538 38.000 -0.097 0.000 1.229 148 I HN 0.435 nan 8.210 nan 0.000 0.435 149 D N 1.795 122.245 120.400 0.084 0.000 2.599 149 D HA 0.244 4.884 4.640 -0.000 0.000 0.252 149 D C -0.953 175.431 176.300 0.139 0.000 1.232 149 D CA 0.194 54.284 54.000 0.149 0.000 0.819 149 D CB 1.716 42.427 40.800 -0.149 0.000 1.401 149 D HN 0.692 nan 8.370 nan 0.000 0.429 150 E N -0.568 119.735 120.200 0.173 0.000 2.210 150 E HA -0.166 4.184 4.350 -0.000 0.000 0.201 150 E C -0.913 175.788 176.600 0.169 0.000 1.339 150 E CA 0.702 57.191 56.400 0.148 0.000 0.699 150 E CB -1.638 28.130 29.700 0.114 0.000 1.126 150 E HN 0.456 nan 8.360 nan 0.000 0.355 151 A N 1.471 124.428 122.820 0.228 0.000 2.404 151 A HA 0.557 4.877 4.320 -0.000 0.000 0.273 151 A C 0.489 178.317 177.584 0.407 0.000 1.144 151 A CA -0.052 52.213 52.037 0.380 0.000 0.806 151 A CB 0.381 19.693 19.000 0.521 0.000 1.080 151 A HN 0.321 nan 8.150 nan 0.000 0.509 152 I N 2.105 122.778 120.570 0.172 0.000 2.582 152 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 152 I C 0.514 176.318 176.117 -0.521 0.000 1.066 152 I CA -0.554 60.549 61.300 -0.327 0.000 1.053 152 I CB 2.628 40.330 38.000 -0.496 0.000 1.241 152 I HN 0.684 nan 8.210 nan 0.000 0.421 153 G N 3.879 111.934 108.800 -1.242 0.000 2.470 153 G HA2 0.831 4.791 3.960 -0.000 0.000 0.320 153 G HA3 0.831 4.791 3.960 -0.000 0.000 0.320 153 G C -1.068 173.727 174.900 -0.176 0.000 1.245 153 G CA -0.358 44.363 45.100 -0.630 0.000 0.935 153 G HN 0.827 nan 8.290 nan 0.000 0.476 154 A N 1.281 124.076 122.820 -0.042 0.000 2.567 154 A HA 0.863 5.183 4.320 -0.000 0.000 0.289 154 A C 0.139 177.848 177.584 0.208 0.000 1.177 154 A CA -0.120 51.959 52.037 0.071 0.000 0.694 154 A CB 0.774 19.809 19.000 0.059 0.000 1.292 154 A HN 2.103 nan 8.150 nan 0.000 0.425 155 V N -1.180 118.782 119.914 0.079 0.000 3.139 155 V HA 0.553 4.672 4.120 -0.000 0.000 0.307 155 V C 0.852 177.000 176.094 0.090 0.000 1.095 155 V CA -0.295 62.100 62.300 0.158 0.000 1.160 155 V CB -0.019 31.805 31.823 0.001 0.000 1.003 155 V HN 2.121 nan 8.190 nan 0.000 0.489 156 A N 2.929 125.762 122.820 0.023 0.000 2.531 156 A HA 0.516 4.836 4.320 -0.000 0.000 0.236 156 A C 1.636 179.220 177.584 -0.001 0.000 1.062 156 A CA 0.539 52.566 52.037 -0.016 0.000 0.760 156 A CB -0.621 18.327 19.000 -0.087 0.000 0.995 156 A HN 2.822 nan 8.150 nan 0.000 0.501 157 G N 1.279 110.084 108.800 0.007 0.000 2.253 157 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.251 157 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.251 157 G C 0.556 175.495 174.900 0.065 0.000 0.998 157 G CA 0.573 45.687 45.100 0.024 0.000 0.621 157 G HN 1.372 nan 8.290 nan 0.000 0.524 158 T N 1.786 116.387 114.554 0.078 0.000 2.822 158 T HA 0.361 4.711 4.350 -0.000 0.000 0.288 158 T C 0.684 175.512 174.700 0.213 0.000 0.991 158 T CA 0.347 62.519 62.100 0.120 0.000 1.176 158 T CB 1.687 70.635 68.868 0.134 0.000 0.951 158 T HN 0.492 nan 8.240 nan 0.000 0.526 159 V N 6.299 126.316 119.914 0.171 0.000 2.461 159 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 159 V C 0.497 176.672 176.094 0.135 0.000 1.047 159 V CA -0.203 62.209 62.300 0.186 0.000 0.955 159 V CB 0.516 32.406 31.823 0.110 0.000 0.988 159 V HN 0.737 nan 8.190 nan 0.000 0.471 160 I N 0.000 120.603 120.570 0.055 0.000 2.984 160 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 160 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 160 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494