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 1j74_1_A DATA FIRST_RESID 7 DATA SEQUENCE VKVPRNFRLL EELEEGQKGV GDGTVSWGLE DDEDMTLTRW TGMIIGPPRT DATA SEQUENCE NYENRIYSLK VECGPKYPEA PPSVRFVTKI NMNGINNSSG MVDARSIPVL DATA SEQUENCE AKWQNSYSIK VVLQELRRLM MSKENMKLPQ PPEGQTYNN 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.122 176.094 0.046 0.000 1.182 7 V CA 0.000 62.324 62.300 0.040 0.000 1.235 7 V CB 0.000 31.851 31.823 0.046 0.000 1.184 8 K N 1.908 122.343 120.400 0.058 0.000 2.171 8 K HA 0.279 4.597 4.320 -0.003 0.000 0.274 8 K C 1.000 177.651 176.600 0.085 0.000 1.110 8 K CA 0.009 56.336 56.287 0.066 0.000 0.952 8 K CB 0.987 33.532 32.500 0.076 0.000 1.309 8 K HN 0.550 nan 8.250 nan 0.000 0.414 9 V N 3.940 123.895 119.914 0.068 0.000 2.255 9 V HA -0.225 3.893 4.120 -0.003 0.000 0.247 9 V C -0.840 175.327 176.094 0.121 0.000 1.051 9 V CA 1.720 64.069 62.300 0.081 0.000 1.018 9 V CB -1.122 30.717 31.823 0.027 0.000 0.641 9 V HN 0.487 nan 8.190 nan 0.000 0.445 10 P HA -0.183 nan 4.420 nan 0.000 0.215 10 P C 1.820 179.226 177.300 0.176 0.000 1.157 10 P CA 1.631 64.798 63.100 0.111 0.000 0.868 10 P CB -0.121 31.612 31.700 0.055 0.000 0.788 11 R N -0.281 120.308 120.500 0.149 0.000 2.070 11 R HA -0.138 4.200 4.340 -0.003 0.000 0.233 11 R C 2.141 178.575 176.300 0.222 0.000 1.137 11 R CA 1.873 58.083 56.100 0.183 0.000 0.945 11 R CB -0.903 29.497 30.300 0.167 0.000 0.845 11 R HN 0.146 nan 8.270 nan 0.000 0.430 12 N N -0.651 118.170 118.700 0.202 0.000 2.094 12 N HA -0.217 4.522 4.740 -0.003 0.000 0.191 12 N C 1.743 177.392 175.510 0.232 0.000 1.023 12 N CA 1.549 54.720 53.050 0.202 0.000 0.857 12 N CB -0.170 38.419 38.487 0.170 0.000 1.013 12 N HN 0.147 nan 8.380 nan 0.000 0.426 13 F N 2.096 122.105 119.950 0.099 0.000 2.075 13 F HA -0.137 4.389 4.527 -0.002 0.000 0.297 13 F C 2.630 178.497 175.800 0.112 0.000 1.113 13 F CA 1.297 59.351 58.000 0.091 0.000 1.218 13 F CB -0.298 38.741 39.000 0.065 0.000 0.984 13 F HN -0.123 nan 8.300 nan 0.000 0.472 14 R N 0.726 121.363 120.500 0.227 0.000 2.083 14 R HA -0.159 4.180 4.340 -0.003 0.000 0.237 14 R C 2.187 178.560 176.300 0.122 0.000 1.137 14 R CA 2.016 58.199 56.100 0.138 0.000 0.951 14 R CB -1.107 29.291 30.300 0.164 0.000 0.851 14 R HN 0.455 nan 8.270 nan 0.000 0.434 15 L N -0.022 121.326 121.223 0.208 0.000 2.131 15 L HA -0.152 4.187 4.340 -0.003 0.000 0.210 15 L C 2.279 179.326 176.870 0.295 0.000 1.092 15 L CA 1.008 56.016 54.840 0.280 0.000 0.759 15 L CB -0.359 41.930 42.059 0.384 0.000 0.903 15 L HN 0.242 nan 8.230 nan 0.000 0.435 16 L N -0.739 120.568 121.223 0.140 0.000 2.109 16 L HA -0.165 4.173 4.340 -0.003 0.000 0.207 16 L C 2.505 179.390 176.870 0.023 0.000 1.086 16 L CA 1.067 55.951 54.840 0.072 0.000 0.760 16 L CB -0.366 41.668 42.059 -0.043 0.000 0.910 16 L HN 0.277 nan 8.230 nan 0.000 0.437 17 E N 0.073 120.225 120.200 -0.079 0.000 2.077 17 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 17 E C 2.028 178.684 176.600 0.094 0.000 0.989 17 E CA 1.233 57.594 56.400 -0.065 0.000 0.800 17 E CB -0.045 29.584 29.700 -0.118 0.000 0.746 17 E HN 0.531 nan 8.360 nan 0.000 0.452 18 E N 0.624 120.913 120.200 0.148 0.000 2.110 18 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 18 E C 2.184 179.084 176.600 0.500 0.000 0.988 18 E CA 0.556 57.105 56.400 0.248 0.000 0.804 18 E CB -0.090 29.605 29.700 -0.008 0.000 0.745 18 E HN 0.095 nan 8.360 nan 0.000 0.458 19 L N 1.704 123.242 121.223 0.524 0.000 2.042 19 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 19 L C 2.181 179.189 176.870 0.231 0.000 1.076 19 L CA 1.824 56.976 54.840 0.519 0.000 0.749 19 L CB -0.265 42.011 42.059 0.361 0.000 0.893 19 L HN 0.038 nan 8.230 nan 0.000 0.432 20 E N -0.413 119.882 120.200 0.158 0.000 2.106 20 E HA -0.225 4.123 4.350 -0.003 0.000 0.192 20 E C 2.036 178.676 176.600 0.066 0.000 0.984 20 E CA 1.189 57.632 56.400 0.071 0.000 0.806 20 E CB 0.065 29.787 29.700 0.037 0.000 0.750 20 E HN 0.645 nan 8.360 nan 0.000 0.458 21 E N -0.712 119.580 120.200 0.153 0.000 2.150 21 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 21 E C 1.870 178.470 176.600 0.000 0.000 0.985 21 E CA 0.730 57.236 56.400 0.177 0.000 0.814 21 E CB -0.096 29.818 29.700 0.357 0.000 0.752 21 E HN 0.269 nan 8.360 nan 0.000 0.466 22 G N 0.501 109.207 108.800 -0.156 0.000 2.484 22 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.218 22 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.218 22 G C 1.302 175.890 174.900 -0.520 0.000 1.130 22 G CA 0.171 44.681 45.100 -0.983 0.000 0.784 22 G HN 0.201 nan 8.290 nan 0.000 0.543 23 Q N -0.320 119.341 119.800 -0.232 0.000 2.354 23 Q HA 0.130 4.469 4.340 -0.003 0.000 0.203 23 Q C 1.633 177.558 176.000 -0.124 0.000 0.933 23 Q CA 0.512 56.224 55.803 -0.153 0.000 0.901 23 Q CB 0.214 28.905 28.738 -0.078 0.000 1.007 23 Q HN 0.324 nan 8.270 nan 0.000 0.495 24 K N 0.049 120.384 120.400 -0.108 0.000 2.397 24 K HA 0.158 4.477 4.320 -0.003 0.000 0.202 24 K C 0.255 176.809 176.600 -0.078 0.000 1.022 24 K CA 0.254 56.500 56.287 -0.067 0.000 1.141 24 K CB 0.904 33.390 32.500 -0.024 0.000 0.857 24 K HN 0.217 nan 8.250 nan 0.000 0.514 25 G N 2.222 110.929 108.800 -0.155 0.000 2.393 25 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.299 25 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.299 25 G C 0.214 175.091 174.900 -0.038 0.000 0.990 25 G CA -0.037 44.977 45.100 -0.144 0.000 1.118 25 G HN 0.129 nan 8.290 nan 0.000 0.513 26 V N 0.252 120.179 119.914 0.021 0.000 2.843 26 V HA 0.615 4.734 4.120 -0.003 0.000 0.305 26 V C 1.493 177.691 176.094 0.174 0.000 1.065 26 V CA 1.526 63.902 62.300 0.126 0.000 1.116 26 V CB 0.773 32.723 31.823 0.213 0.000 0.968 26 V HN 2.245 nan 8.190 nan 0.000 0.487 27 G N 4.303 113.177 108.800 0.122 0.000 2.472 27 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.205 27 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.205 27 G C -0.101 174.843 174.900 0.073 0.000 1.270 27 G CA 0.113 45.279 45.100 0.110 0.000 0.974 27 G HN 1.003 nan 8.290 nan 0.000 0.542 28 D N -0.119 120.321 120.400 0.067 0.000 2.328 28 D HA 0.425 5.063 4.640 -0.003 0.000 0.221 28 D C 1.768 178.096 176.300 0.047 0.000 1.072 28 D CA 1.197 55.226 54.000 0.048 0.000 0.850 28 D CB -0.078 40.747 40.800 0.041 0.000 0.922 28 D HN 2.265 nan 8.370 nan 0.000 0.516 29 G N 0.221 109.054 108.800 0.056 0.000 2.179 29 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.260 29 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.260 29 G C 1.104 176.035 174.900 0.052 0.000 0.977 29 G CA 0.807 45.931 45.100 0.039 0.000 0.641 29 G HN 0.634 nan 8.290 nan 0.000 0.533 30 T N -2.138 112.459 114.554 0.071 0.000 3.107 30 T HA 0.505 4.853 4.350 -0.003 0.000 0.249 30 T C 0.759 175.520 174.700 0.103 0.000 1.096 30 T CA 0.934 63.081 62.100 0.078 0.000 1.012 30 T CB 0.417 69.328 68.868 0.071 0.000 0.977 30 T HN 1.759 nan 8.240 nan 0.000 0.527 31 V N -2.481 117.515 119.914 0.136 0.000 2.925 31 V HA 0.909 5.027 4.120 -0.003 0.000 0.311 31 V C -1.042 175.199 176.094 0.245 0.000 1.104 31 V CA -0.892 61.524 62.300 0.192 0.000 0.954 31 V CB 2.082 34.030 31.823 0.208 0.000 1.022 31 V HN 0.176 nan 8.190 nan 0.000 0.427 32 S N 2.095 117.947 115.700 0.253 0.000 2.618 32 S HA 0.952 5.420 4.470 -0.003 0.000 0.277 32 S C -1.462 173.331 174.600 0.322 0.000 1.138 32 S CA -0.457 57.801 58.200 0.096 0.000 0.844 32 S CB 1.932 65.104 63.200 -0.046 0.000 1.127 32 S HN 1.539 nan 8.310 nan 0.000 0.474 33 W N -0.457 120.891 121.300 0.080 0.000 3.146 33 W HA 0.840 5.498 4.660 -0.004 0.000 0.319 33 W C -0.453 176.207 176.519 0.234 0.000 1.258 33 W CA -0.720 56.712 57.345 0.144 0.000 1.189 33 W CB 0.598 30.126 29.460 0.114 0.000 1.412 33 W HN 0.992 nan 8.180 nan 0.000 0.567 34 G N 0.521 109.610 108.800 0.482 0.000 2.488 34 G HA2 0.520 4.478 3.960 -0.003 0.000 0.301 34 G HA3 0.520 4.478 3.960 -0.003 0.000 0.301 34 G C -1.854 173.065 174.900 0.032 0.000 1.339 34 G CA -1.362 43.892 45.100 0.256 0.000 0.803 34 G HN 0.787 nan 8.290 nan 0.000 0.482 35 L N 0.474 121.452 121.223 -0.408 0.000 2.452 35 L HA 0.277 4.615 4.340 -0.003 0.000 0.267 35 L C 1.745 178.460 176.870 -0.258 0.000 1.188 35 L CA -0.220 54.255 54.840 -0.607 0.000 0.821 35 L CB 1.363 43.058 42.059 -0.607 0.000 1.102 35 L HN 0.910 nan 8.230 nan 0.000 0.470 36 E N 0.457 120.527 120.200 -0.216 0.000 2.112 36 E HA -0.141 4.207 4.350 -0.003 0.000 0.190 36 E C 0.281 176.823 176.600 -0.098 0.000 0.979 36 E CA 0.998 57.337 56.400 -0.101 0.000 0.814 36 E CB 0.434 30.096 29.700 -0.063 0.000 0.762 36 E HN 0.655 nan 8.360 nan 0.000 0.460 37 D N -0.161 120.163 120.400 -0.128 0.000 2.540 37 D HA -0.048 4.590 4.640 -0.003 0.000 0.229 37 D C -0.133 176.101 176.300 -0.109 0.000 1.250 37 D CA 0.537 54.478 54.000 -0.098 0.000 0.817 37 D CB 0.481 41.235 40.800 -0.076 0.000 1.060 37 D HN 0.306 nan 8.370 nan 0.000 0.508 38 D N 0.651 120.960 120.400 -0.152 0.000 3.033 38 D HA -0.286 4.352 4.640 -0.003 0.000 0.214 38 D C 0.669 176.902 176.300 -0.113 0.000 1.173 38 D CA 1.304 55.217 54.000 -0.145 0.000 0.930 38 D CB -0.517 40.217 40.800 -0.110 0.000 1.092 38 D HN 0.310 nan 8.370 nan 0.000 0.384 39 E N 0.475 120.616 120.200 -0.098 0.000 2.110 39 E HA 0.008 4.357 4.350 -0.003 0.000 0.193 39 E C 0.367 176.925 176.600 -0.071 0.000 0.950 39 E CA -0.046 56.311 56.400 -0.072 0.000 0.840 39 E CB -0.263 29.404 29.700 -0.055 0.000 0.809 39 E HN 0.260 nan 8.360 nan 0.000 0.465 40 D N 1.473 121.824 120.400 -0.081 0.000 2.402 40 D HA -0.035 4.604 4.640 -0.003 0.000 0.268 40 D C 0.752 177.006 176.300 -0.076 0.000 1.294 40 D CA 0.285 54.243 54.000 -0.070 0.000 0.945 40 D CB 0.384 41.140 40.800 -0.074 0.000 1.112 40 D HN 0.048 nan 8.370 nan 0.000 0.517 41 M N 1.780 121.353 119.600 -0.045 0.000 2.659 41 M HA -0.065 4.414 4.480 -0.003 0.000 0.243 41 M C 1.796 178.093 176.300 -0.006 0.000 1.111 41 M CA 0.379 55.661 55.300 -0.030 0.000 1.070 41 M CB -0.178 32.416 32.600 -0.011 0.000 1.525 41 M HN 0.315 nan 8.290 nan 0.000 0.517 42 T N -1.765 112.783 114.554 -0.009 0.000 3.035 42 T HA 0.025 4.374 4.350 -0.003 0.000 0.268 42 T C 1.080 175.807 174.700 0.045 0.000 1.109 42 T CA 0.147 62.259 62.100 0.020 0.000 1.119 42 T CB -0.390 68.486 68.868 0.012 0.000 0.900 42 T HN 0.543 nan 8.240 nan 0.000 0.503 43 L N 0.776 121.997 121.223 -0.003 0.000 3.737 43 L HA -0.234 4.104 4.340 -0.003 0.000 0.418 43 L C 1.272 178.258 176.870 0.193 0.000 1.216 43 L CA 0.561 55.415 54.840 0.023 0.000 0.915 43 L CB -2.763 39.406 42.059 0.183 0.000 1.834 43 L HN 0.364 nan 8.230 nan 0.000 0.943 44 T N -2.035 112.563 114.554 0.074 0.000 2.901 44 T HA 0.061 4.409 4.350 -0.003 0.000 0.252 44 T C 1.025 175.822 174.700 0.163 0.000 1.035 44 T CA 0.688 62.856 62.100 0.114 0.000 1.142 44 T CB 0.087 68.980 68.868 0.042 0.000 0.869 44 T HN 0.324 nan 8.240 nan 0.000 0.442 45 R N 0.714 121.228 120.500 0.024 0.000 2.207 45 R HA 0.378 4.716 4.340 -0.003 0.000 0.334 45 R C -1.462 174.805 176.300 -0.056 0.000 1.013 45 R CA -0.368 55.752 56.100 0.032 0.000 0.858 45 R CB 0.751 31.037 30.300 -0.024 0.000 1.094 45 R HN 0.244 nan 8.270 nan 0.000 0.457 46 W N 0.413 121.683 121.300 -0.051 0.000 2.820 46 W HA 0.390 5.049 4.660 -0.003 0.000 0.350 46 W C 0.251 176.765 176.519 -0.009 0.000 1.116 46 W CA -0.680 56.656 57.345 -0.016 0.000 1.146 46 W CB 1.753 31.206 29.460 -0.012 0.000 1.433 46 W HN 0.246 nan 8.180 nan 0.000 0.561 47 T N 0.462 115.175 114.554 0.264 0.000 2.829 47 T HA 0.759 5.107 4.350 -0.003 0.000 0.280 47 T C -0.303 174.522 174.700 0.208 0.000 0.999 47 T CA -0.392 61.804 62.100 0.160 0.000 0.983 47 T CB 0.579 69.501 68.868 0.090 0.000 0.968 47 T HN 0.632 nan 8.240 nan 0.000 0.446 48 G N 3.085 111.960 108.800 0.126 0.000 2.511 48 G HA2 0.714 4.673 3.960 -0.003 0.000 0.318 48 G HA3 0.714 4.673 3.960 -0.003 0.000 0.318 48 G C -1.365 173.590 174.900 0.092 0.000 1.210 48 G CA -0.737 44.443 45.100 0.133 0.000 0.969 48 G HN 0.802 nan 8.290 nan 0.000 0.484 49 M N 1.089 120.762 119.600 0.122 0.000 2.378 49 M HA 0.626 5.104 4.480 -0.003 0.000 0.289 49 M C -2.024 174.354 176.300 0.129 0.000 1.136 49 M CA -0.706 54.661 55.300 0.111 0.000 0.917 49 M CB 2.096 34.754 32.600 0.096 0.000 1.669 49 M HN 0.398 nan 8.290 nan 0.000 0.461 50 I N 5.393 126.061 120.570 0.163 0.000 2.499 50 I HA 0.394 4.563 4.170 -0.003 0.000 0.288 50 I C -0.701 175.554 176.117 0.230 0.000 1.048 50 I CA -0.709 60.695 61.300 0.173 0.000 1.062 50 I CB 2.249 40.339 38.000 0.150 0.000 1.238 50 I HN 0.678 nan 8.210 nan 0.000 0.426 51 I N 5.224 125.894 120.570 0.167 0.000 2.452 51 I HA 0.154 4.322 4.170 -0.003 0.000 0.287 51 I C 1.245 177.486 176.117 0.206 0.000 1.079 51 I CA -0.004 61.396 61.300 0.166 0.000 1.387 51 I CB 0.686 38.752 38.000 0.109 0.000 1.404 51 I HN 0.689 nan 8.210 nan 0.000 0.522 52 G N 7.892 116.876 108.800 0.306 0.000 2.265 52 G HA2 0.098 4.056 3.960 -0.003 0.000 0.240 52 G HA3 0.098 4.056 3.960 -0.003 0.000 0.240 52 G C -2.593 172.436 174.900 0.214 0.000 1.270 52 G CA -0.609 44.695 45.100 0.339 0.000 0.901 52 G HN 0.364 nan 8.290 nan 0.000 0.507 53 P HA 0.164 nan 4.420 nan 0.000 0.271 53 P C -2.211 175.168 177.300 0.132 0.000 1.220 53 P CA -0.830 62.352 63.100 0.137 0.000 0.768 53 P CB 0.778 32.552 31.700 0.123 0.000 0.848 54 P HA 0.105 nan 4.420 nan 0.000 0.270 54 P C 0.025 177.362 177.300 0.062 0.000 1.223 54 P CA 0.214 63.358 63.100 0.073 0.000 0.785 54 P CB 0.353 32.086 31.700 0.055 0.000 0.923 55 R N -2.211 118.316 120.500 0.046 0.000 3.872 55 R HA -0.101 4.238 4.340 -0.003 0.000 0.341 55 R C 0.223 176.538 176.300 0.025 0.000 1.172 55 R CA 1.309 57.427 56.100 0.030 0.000 0.901 55 R CB -3.260 27.057 30.300 0.028 0.000 1.422 55 R HN 0.759 nan 8.270 nan 0.000 0.523 56 T N -4.527 110.046 114.554 0.032 0.000 2.865 56 T HA 0.499 4.848 4.350 -0.003 0.000 0.294 56 T C 0.696 175.353 174.700 -0.073 0.000 1.119 56 T CA -0.834 61.262 62.100 -0.008 0.000 1.007 56 T CB 1.671 70.596 68.868 0.095 0.000 1.225 56 T HN -0.123 nan 8.240 nan 0.000 0.515 57 N N -0.326 118.223 118.700 -0.252 0.000 2.571 57 N HA 0.075 4.814 4.740 -0.003 0.000 0.189 57 N C 0.236 175.622 175.510 -0.206 0.000 1.154 57 N CA 0.420 53.319 53.050 -0.251 0.000 0.907 57 N CB -0.434 37.865 38.487 -0.313 0.000 0.977 57 N HN 0.584 nan 8.380 nan 0.000 0.449 58 Y N 0.519 120.865 120.300 0.077 0.000 2.462 58 Y HA 0.192 4.739 4.550 -0.004 0.000 0.261 58 Y C 1.066 177.081 175.900 0.192 0.000 1.146 58 Y CA -0.687 57.515 58.100 0.170 0.000 1.283 58 Y CB -0.217 38.289 38.460 0.077 0.000 1.090 58 Y HN 0.032 nan 8.280 nan 0.000 0.526 59 E N 1.482 121.813 120.200 0.218 0.000 2.437 59 E HA -0.117 4.232 4.350 -0.003 0.000 0.263 59 E C 0.113 176.790 176.600 0.129 0.000 1.030 59 E CA 0.679 57.173 56.400 0.157 0.000 0.934 59 E CB -0.017 29.737 29.700 0.090 0.000 0.943 59 E HN 0.538 nan 8.360 nan 0.000 0.444 60 N N 1.143 119.905 118.700 0.104 0.000 2.828 60 N HA -0.227 4.511 4.740 -0.003 0.000 0.248 60 N C -0.951 174.589 175.510 0.051 0.000 1.044 60 N CA 0.666 53.756 53.050 0.066 0.000 0.851 60 N CB -0.559 37.954 38.487 0.044 0.000 1.136 60 N HN 0.467 nan 8.380 nan 0.000 0.572 61 R N 0.355 120.905 120.500 0.083 0.000 2.750 61 R HA 0.642 4.981 4.340 -0.003 0.000 0.281 61 R C -0.718 175.549 176.300 -0.055 0.000 0.972 61 R CA -0.720 55.361 56.100 -0.032 0.000 0.912 61 R CB 1.909 32.164 30.300 -0.076 0.000 1.187 61 R HN 0.024 nan 8.270 nan 0.000 0.464 62 I N 2.633 123.094 120.570 -0.182 0.000 2.378 62 I HA 0.301 4.469 4.170 -0.003 0.000 0.291 62 I C -0.897 175.063 176.117 -0.262 0.000 0.992 62 I CA -0.780 60.469 61.300 -0.085 0.000 1.154 62 I CB 1.134 39.119 38.000 -0.024 0.000 1.315 62 I HN 0.417 nan 8.210 nan 0.000 0.448 63 Y N 4.164 124.535 120.300 0.117 0.000 2.328 63 Y HA 0.313 4.865 4.550 0.004 0.000 0.337 63 Y C 0.615 176.579 175.900 0.108 0.000 1.008 63 Y CA -0.214 57.988 58.100 0.170 0.000 1.129 63 Y CB 1.783 40.419 38.460 0.294 0.000 1.185 63 Y HN 0.417 nan 8.280 nan 0.000 0.476 64 S N 4.179 119.993 115.700 0.189 0.000 2.462 64 S HA 0.799 5.267 4.470 -0.003 0.000 0.294 64 S C -1.122 173.526 174.600 0.081 0.000 1.144 64 S CA -0.430 57.835 58.200 0.108 0.000 1.088 64 S CB 0.080 63.328 63.200 0.081 0.000 1.009 64 S HN 0.509 nan 8.310 nan 0.000 0.484 65 L N 3.774 124.986 121.223 -0.018 0.000 2.376 65 L HA 0.626 4.964 4.340 -0.003 0.000 0.258 65 L C -0.467 176.377 176.870 -0.043 0.000 1.013 65 L CA -0.604 54.162 54.840 -0.124 0.000 0.822 65 L CB 1.860 43.686 42.059 -0.388 0.000 1.388 65 L HN 0.512 nan 8.230 nan 0.000 0.413 66 K N 0.708 121.081 120.400 -0.045 0.000 2.244 66 K HA 0.797 5.115 4.320 -0.003 0.000 0.260 66 K C -1.499 175.085 176.600 -0.027 0.000 0.951 66 K CA -0.702 55.584 56.287 -0.003 0.000 0.826 66 K CB 2.357 34.862 32.500 0.009 0.000 1.108 66 K HN 0.273 nan 8.250 nan 0.000 0.433 67 V N 2.431 122.354 119.914 0.014 0.000 2.487 67 V HA 0.267 4.386 4.120 -0.003 0.000 0.298 67 V C -0.672 175.419 176.094 -0.004 0.000 1.028 67 V CA -0.794 61.483 62.300 -0.038 0.000 0.860 67 V CB 1.677 33.449 31.823 -0.085 0.000 0.991 67 V HN 0.760 nan 8.190 nan 0.000 0.427 68 E N 3.118 123.275 120.200 -0.072 0.000 2.165 68 E HA 0.457 4.805 4.350 -0.003 0.000 0.266 68 E C -1.312 175.185 176.600 -0.171 0.000 0.889 68 E CA -0.459 55.907 56.400 -0.057 0.000 0.756 68 E CB 1.303 30.978 29.700 -0.042 0.000 1.131 68 E HN 0.756 nan 8.360 nan 0.000 0.411 69 C N 5.386 124.569 119.300 -0.195 0.000 2.184 69 C HA 0.525 4.983 4.460 -0.003 0.000 0.328 69 C C 1.015 175.936 174.990 -0.115 0.000 1.081 69 C CA -0.724 58.052 59.018 -0.403 0.000 1.533 69 C CB -0.579 26.659 27.740 -0.836 0.000 1.905 69 C HN 0.871 nan 8.230 nan 0.000 0.439 70 G N 3.708 112.477 108.800 -0.051 0.000 2.593 70 G HA2 0.204 4.163 3.960 -0.003 0.000 0.279 70 G HA3 0.204 4.163 3.960 -0.003 0.000 0.279 70 G C -1.287 173.650 174.900 0.062 0.000 1.329 70 G CA -0.381 44.724 45.100 0.008 0.000 1.036 70 G HN 0.414 nan 8.290 nan 0.000 0.555 71 P HA 0.019 nan 4.420 nan 0.000 0.220 71 P C 1.403 178.747 177.300 0.075 0.000 1.148 71 P CA 1.250 64.387 63.100 0.063 0.000 0.803 71 P CB 0.189 31.912 31.700 0.039 0.000 0.782 72 K N -2.432 118.005 120.400 0.063 0.000 2.444 72 K HA 0.007 4.326 4.320 -0.003 0.000 0.193 72 K C 0.465 177.107 176.600 0.069 0.000 1.024 72 K CA -0.243 56.073 56.287 0.050 0.000 1.077 72 K CB -0.217 32.292 32.500 0.016 0.000 0.833 72 K HN 0.169 nan 8.250 nan 0.000 0.517 73 Y N 3.231 123.513 120.300 -0.029 0.000 2.497 73 Y HA -0.003 4.546 4.550 -0.001 0.000 0.334 73 Y C -1.763 174.164 175.900 0.045 0.000 1.199 73 Y CA -1.724 56.359 58.100 -0.028 0.000 1.425 73 Y CB 0.826 39.251 38.460 -0.058 0.000 1.291 73 Y HN -0.038 nan 8.280 nan 0.000 0.562 74 P HA 0.041 nan 4.420 nan 0.000 0.258 74 P C 0.051 177.312 177.300 -0.065 0.000 1.416 74 P CA 0.381 63.009 63.100 -0.786 0.000 0.927 74 P CB 0.578 31.813 31.700 -0.776 0.000 1.444 75 E N 0.452 120.634 120.200 -0.031 0.000 2.152 75 E HA 0.048 4.397 4.350 -0.003 0.000 0.192 75 E C 1.093 177.737 176.600 0.073 0.000 0.983 75 E CA 0.491 56.921 56.400 0.051 0.000 0.818 75 E CB -0.059 29.651 29.700 0.015 0.000 0.758 75 E HN 0.279 nan 8.360 nan 0.000 0.467 76 A N 1.859 124.646 122.820 -0.055 0.000 2.340 76 A HA 0.568 4.887 4.320 -0.003 0.000 0.331 76 A C -2.575 174.663 177.584 -0.576 0.000 1.140 76 A CA -1.722 50.206 52.037 -0.182 0.000 0.801 76 A CB 0.989 19.930 19.000 -0.099 0.000 1.234 76 A HN -0.169 nan 8.150 nan 0.000 0.469 77 P HA 0.309 nan 4.420 nan 0.000 0.274 77 P C -2.478 174.438 177.300 -0.639 0.000 1.231 77 P CA -0.896 61.406 63.100 -1.330 0.000 0.790 77 P CB 0.158 31.429 31.700 -0.716 0.000 0.951 78 P HA 0.130 nan 4.420 nan 0.000 0.278 78 P C -0.693 176.461 177.300 -0.244 0.000 1.258 78 P CA -0.343 62.555 63.100 -0.336 0.000 0.811 78 P CB 0.780 32.246 31.700 -0.389 0.000 1.063 79 S N 0.093 115.690 115.700 -0.172 0.000 2.585 79 S HA 0.580 5.048 4.470 -0.003 0.000 0.277 79 S C -0.242 174.294 174.600 -0.106 0.000 1.241 79 S CA -0.527 57.604 58.200 -0.116 0.000 1.041 79 S CB 0.675 63.825 63.200 -0.083 0.000 0.987 79 S HN 0.281 nan 8.310 nan 0.000 0.512 80 V N 2.654 122.519 119.914 -0.082 0.000 2.925 80 V HA 0.785 4.903 4.120 -0.003 0.000 0.311 80 V C -0.553 175.507 176.094 -0.057 0.000 1.104 80 V CA -0.990 61.258 62.300 -0.087 0.000 0.954 80 V CB 1.953 33.715 31.823 -0.102 0.000 1.022 80 V HN 1.152 nan 8.190 nan 0.000 0.427 81 R N 2.094 122.550 120.500 -0.074 0.000 2.561 81 R HA 0.597 4.935 4.340 -0.003 0.000 0.266 81 R C -1.950 174.341 176.300 -0.015 0.000 1.091 81 R CA -0.688 55.404 56.100 -0.013 0.000 0.927 81 R CB 1.171 31.457 30.300 -0.023 0.000 1.240 81 R HN 0.379 nan 8.270 nan 0.000 0.449 82 F N 1.680 121.631 119.950 0.002 0.000 2.429 82 F HA 0.192 4.715 4.527 -0.006 0.000 0.348 82 F C 1.399 177.307 175.800 0.179 0.000 1.109 82 F CA -0.090 57.979 58.000 0.115 0.000 1.232 82 F CB 1.683 40.801 39.000 0.197 0.000 1.157 82 F HN 0.329 nan 8.300 nan 0.000 0.564 83 V N 0.789 120.918 119.914 0.359 0.000 2.575 83 V HA -0.055 4.063 4.120 -0.003 0.000 0.242 83 V C 0.816 177.147 176.094 0.395 0.000 1.045 83 V CA 0.973 63.465 62.300 0.319 0.000 1.065 83 V CB -0.103 31.824 31.823 0.174 0.000 0.717 83 V HN 0.737 nan 8.190 nan 0.000 0.467 84 T N 2.264 117.046 114.554 0.380 0.000 2.870 84 T HA 0.141 4.489 4.350 -0.003 0.000 0.300 84 T C 0.088 174.994 174.700 0.344 0.000 0.989 84 T CA -0.020 62.244 62.100 0.273 0.000 1.139 84 T CB 0.341 69.344 68.868 0.226 0.000 0.920 84 T HN 0.261 nan 8.240 nan 0.000 0.537 85 K N 2.893 123.282 120.400 -0.019 0.000 2.451 85 K HA 0.390 4.709 4.320 -0.003 0.000 0.280 85 K C -0.262 176.408 176.600 0.116 0.000 1.020 85 K CA 0.133 56.264 56.287 -0.259 0.000 1.008 85 K CB 0.508 32.736 32.500 -0.454 0.000 0.917 85 K HN 0.529 nan 8.250 nan 0.000 0.478 86 I N 1.986 122.646 120.570 0.150 0.000 2.775 86 I HA 0.166 4.335 4.170 -0.003 0.000 0.295 86 I C -1.605 174.535 176.117 0.039 0.000 1.287 86 I CA -0.862 60.491 61.300 0.089 0.000 1.029 86 I CB 2.131 39.981 38.000 -0.249 0.000 1.282 86 I HN 0.508 nan 8.210 nan 0.000 0.426 87 N N 8.681 127.432 118.700 0.085 0.000 2.485 87 N HA 0.559 5.297 4.740 -0.003 0.000 0.243 87 N C -1.160 174.395 175.510 0.075 0.000 0.987 87 N CA -0.189 52.896 53.050 0.058 0.000 0.940 87 N CB 1.532 40.046 38.487 0.045 0.000 1.122 87 N HN 0.624 nan 8.380 nan 0.000 0.509 88 M N 1.679 121.274 119.600 -0.009 0.000 2.365 88 M HA 0.282 4.761 4.480 -0.003 0.000 0.288 88 M C -1.489 174.792 176.300 -0.033 0.000 1.152 88 M CA -0.622 54.667 55.300 -0.018 0.000 0.948 88 M CB 1.623 34.110 32.600 -0.188 0.000 1.729 88 M HN 0.227 nan 8.290 nan 0.000 0.487 89 N N 2.284 120.983 118.700 -0.002 0.000 2.301 89 N HA 0.302 5.040 4.740 -0.003 0.000 0.267 89 N C 0.868 176.375 175.510 -0.005 0.000 1.304 89 N CA 2.494 55.544 53.050 0.000 0.000 0.851 89 N CB 0.354 38.847 38.487 0.009 0.000 1.070 89 N HN 0.899 nan 8.380 nan 0.000 0.483 90 G N 1.748 110.548 108.800 -0.001 0.000 2.213 90 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.226 90 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.226 90 G C -0.214 174.690 174.900 0.006 0.000 0.992 90 G CA -0.463 44.642 45.100 0.008 0.000 0.632 90 G HN 0.463 nan 8.290 nan 0.000 0.511 91 I N 1.956 122.514 120.570 -0.019 0.000 2.354 91 I HA 0.347 4.515 4.170 -0.003 0.000 0.292 91 I C 0.373 176.473 176.117 -0.030 0.000 0.989 91 I CA -1.711 59.570 61.300 -0.032 0.000 1.188 91 I CB 1.484 39.406 38.000 -0.130 0.000 1.342 91 I HN 0.224 nan 8.210 nan 0.000 0.457 92 N N 5.404 124.073 118.700 -0.053 0.000 2.483 92 N HA -0.048 4.690 4.740 -0.003 0.000 0.264 92 N C 0.818 176.312 175.510 -0.028 0.000 1.197 92 N CA 0.036 53.056 53.050 -0.050 0.000 0.927 92 N CB 0.759 39.199 38.487 -0.077 0.000 1.065 92 N HN 0.645 nan 8.380 nan 0.000 0.461 93 N N 2.076 120.817 118.700 0.069 0.000 2.550 93 N HA -0.064 4.674 4.740 -0.003 0.000 0.186 93 N C 0.343 176.048 175.510 0.326 0.000 1.110 93 N CA 0.495 53.669 53.050 0.207 0.000 0.912 93 N CB 0.139 38.701 38.487 0.125 0.000 0.968 93 N HN 0.295 nan 8.380 nan 0.000 0.448 94 S N -0.667 115.131 115.700 0.164 0.000 2.564 94 S HA 0.058 4.526 4.470 -0.003 0.000 0.231 94 S C 1.693 176.356 174.600 0.105 0.000 1.067 94 S CA 0.262 58.580 58.200 0.197 0.000 0.908 94 S CB 0.232 63.490 63.200 0.097 0.000 0.809 94 S HN 0.627 nan 8.310 nan 0.000 0.491 95 S N 0.174 115.757 115.700 -0.195 0.000 2.527 95 S HA 0.440 4.908 4.470 -0.003 0.000 0.227 95 S C 1.573 175.731 174.600 -0.736 0.000 1.059 95 S CA 0.835 58.854 58.200 -0.301 0.000 0.919 95 S CB 0.273 63.384 63.200 -0.148 0.000 0.805 95 S HN 0.781 nan 8.310 nan 0.000 0.500 96 G N 1.469 109.656 108.800 -1.021 0.000 2.176 96 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.253 96 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.253 96 G C 0.036 174.810 174.900 -0.209 0.000 0.979 96 G CA 0.203 44.772 45.100 -0.885 0.000 0.641 96 G HN 0.505 nan 8.290 nan 0.000 0.530 97 M N 0.915 120.409 119.600 -0.176 0.000 2.248 97 M HA 0.361 4.839 4.480 -0.003 0.000 0.345 97 M C 0.603 176.902 176.300 -0.001 0.000 1.243 97 M CA 0.249 55.513 55.300 -0.060 0.000 1.090 97 M CB 1.157 33.719 32.600 -0.063 0.000 1.683 97 M HN -0.066 nan 8.290 nan 0.000 0.450 98 V N 2.825 122.762 119.914 0.037 0.000 2.406 98 V HA 0.078 4.197 4.120 -0.003 0.000 0.272 98 V C -0.007 176.101 176.094 0.024 0.000 1.043 98 V CA -0.566 61.771 62.300 0.062 0.000 0.915 98 V CB 1.246 33.126 31.823 0.095 0.000 0.988 98 V HN 0.676 nan 8.190 nan 0.000 0.466 99 D N 4.463 124.876 120.400 0.021 0.000 2.344 99 D HA 0.276 4.915 4.640 -0.003 0.000 0.253 99 D C 1.084 177.396 176.300 0.020 0.000 1.255 99 D CA 0.357 54.364 54.000 0.013 0.000 0.894 99 D CB 1.734 42.540 40.800 0.010 0.000 1.067 99 D HN 0.586 nan 8.370 nan 0.000 0.492 100 A N 5.473 128.302 122.820 0.016 0.000 1.948 100 A HA -0.258 4.060 4.320 -0.003 0.000 0.220 100 A C 2.013 179.621 177.584 0.040 0.000 1.177 100 A CA 1.757 53.811 52.037 0.027 0.000 0.636 100 A CB -0.421 18.589 19.000 0.015 0.000 0.815 100 A HN 0.780 nan 8.150 nan 0.000 0.449 101 R N -0.832 119.686 120.500 0.030 0.000 2.237 101 R HA 0.059 4.398 4.340 -0.003 0.000 0.219 101 R C 1.517 177.836 176.300 0.031 0.000 1.080 101 R CA 1.469 57.588 56.100 0.033 0.000 0.995 101 R CB -0.517 29.798 30.300 0.024 0.000 0.875 101 R HN 0.318 nan 8.270 nan 0.000 0.462 102 S N 0.518 116.235 115.700 0.029 0.000 2.528 102 S HA 0.200 4.669 4.470 -0.003 0.000 0.219 102 S C 0.465 175.083 174.600 0.030 0.000 0.985 102 S CA 0.131 58.346 58.200 0.025 0.000 0.914 102 S CB 0.222 63.434 63.200 0.021 0.000 0.776 102 S HN 0.160 nan 8.310 nan 0.000 0.526 103 I N 2.132 122.725 120.570 0.039 0.000 2.354 103 I HA 0.314 4.482 4.170 -0.003 0.000 0.286 103 I C -2.111 174.041 176.117 0.058 0.000 1.007 103 I CA -2.781 58.545 61.300 0.043 0.000 1.167 103 I CB 0.957 38.986 38.000 0.048 0.000 1.320 103 I HN -0.185 nan 8.210 nan 0.000 0.458 104 P HA -0.201 nan 4.420 nan 0.000 0.215 104 P C 1.877 179.240 177.300 0.105 0.000 1.163 104 P CA 1.535 64.670 63.100 0.059 0.000 0.894 104 P CB 0.171 31.889 31.700 0.029 0.000 0.791 105 V N -3.695 116.262 119.914 0.072 0.000 2.720 105 V HA -0.172 3.946 4.120 -0.003 0.000 0.256 105 V C 1.980 178.300 176.094 0.378 0.000 1.082 105 V CA 1.705 64.076 62.300 0.119 0.000 1.101 105 V CB -1.558 30.159 31.823 -0.178 0.000 0.693 105 V HN 0.047 nan 8.190 nan 0.000 0.479 106 L N 0.065 121.452 121.223 0.274 0.000 2.221 106 L HA 0.296 4.635 4.340 -0.003 0.000 0.202 106 L C 2.937 179.945 176.870 0.230 0.000 1.074 106 L CA 1.011 56.028 54.840 0.294 0.000 0.795 106 L CB -0.733 41.411 42.059 0.141 0.000 0.960 106 L HN 0.325 nan 8.230 nan 0.000 0.458 107 A N 0.549 123.464 122.820 0.158 0.000 1.877 107 A HA -0.159 4.160 4.320 -0.003 0.000 0.216 107 A C 1.352 179.018 177.584 0.137 0.000 1.186 107 A CA 1.481 53.587 52.037 0.116 0.000 0.620 107 A CB -0.225 18.823 19.000 0.079 0.000 0.822 107 A HN 0.241 nan 8.150 nan 0.000 0.443 108 K N -0.192 120.307 120.400 0.165 0.000 3.045 108 K HA 0.139 4.457 4.320 -0.003 0.000 0.214 108 K C -0.539 176.169 176.600 0.181 0.000 1.213 108 K CA -0.414 55.955 56.287 0.137 0.000 1.111 108 K CB 0.325 32.879 32.500 0.091 0.000 1.454 108 K HN 0.577 nan 8.250 nan 0.000 0.498 109 W N 2.618 123.941 121.300 0.039 0.000 2.193 109 W HA 0.039 4.697 4.660 -0.003 0.000 0.338 109 W C -0.785 175.576 176.519 -0.264 0.000 1.310 109 W CA 0.560 57.903 57.345 -0.004 0.000 1.243 109 W CB 0.579 30.053 29.460 0.023 0.000 1.165 109 W HN 0.354 nan 8.180 nan 0.000 0.566 110 Q N 3.309 122.211 119.800 -1.496 0.000 2.375 110 Q HA 0.027 4.366 4.340 -0.003 0.000 0.271 110 Q C 1.000 176.223 176.000 -1.295 0.000 1.074 110 Q CA -0.596 54.482 55.803 -1.209 0.000 0.808 110 Q CB 1.629 29.595 28.738 -1.287 0.000 1.327 110 Q HN 0.596 nan 8.270 nan 0.000 0.441 111 N N -0.050 118.319 118.700 -0.553 0.000 2.588 111 N HA -0.214 4.525 4.740 -0.003 0.000 0.190 111 N C 1.066 176.369 175.510 -0.345 0.000 1.094 111 N CA 1.583 54.463 53.050 -0.283 0.000 0.921 111 N CB -0.013 38.395 38.487 -0.132 0.000 0.959 111 N HN 0.475 nan 8.380 nan 0.000 0.448 112 S N -2.387 113.021 115.700 -0.486 0.000 2.548 112 S HA 0.101 4.569 4.470 -0.003 0.000 0.215 112 S C 0.297 174.754 174.600 -0.237 0.000 0.976 112 S CA -0.648 57.371 58.200 -0.302 0.000 0.908 112 S CB -0.358 62.698 63.200 -0.240 0.000 0.781 112 S HN 0.126 nan 8.310 nan 0.000 0.519 113 Y N 3.540 123.440 120.300 -0.666 0.000 2.230 113 Y HA 0.624 5.172 4.550 -0.003 0.000 0.354 113 Y C 1.282 176.968 175.900 -0.356 0.000 1.343 113 Y CA -1.404 56.267 58.100 -0.715 0.000 1.693 113 Y CB 0.136 37.727 38.460 -1.448 0.000 1.553 113 Y HN 0.480 nan 8.280 nan 0.000 0.599 114 S N -1.994 113.724 115.700 0.030 0.000 2.661 114 S HA 0.415 4.883 4.470 -0.003 0.000 0.268 114 S C 0.375 174.976 174.600 0.002 0.000 1.162 114 S CA -0.796 57.471 58.200 0.112 0.000 0.817 114 S CB 0.505 63.644 63.200 -0.100 0.000 1.141 114 S HN 0.425 nan 8.310 nan 0.000 0.477 115 I N 1.425 121.839 120.570 -0.259 0.000 2.208 115 I HA -0.162 4.006 4.170 -0.003 0.000 0.245 115 I C 2.720 178.453 176.117 -0.641 0.000 1.097 115 I CA 1.734 62.742 61.300 -0.486 0.000 1.363 115 I CB -0.343 37.170 38.000 -0.811 0.000 1.051 115 I HN 0.831 nan 8.210 nan 0.000 0.413 116 K N 1.168 120.976 120.400 -0.987 0.000 2.009 116 K HA -0.198 4.120 4.320 -0.003 0.000 0.210 116 K C 2.095 178.435 176.600 -0.434 0.000 1.049 116 K CA 1.854 57.543 56.287 -0.997 0.000 0.929 116 K CB -0.113 31.837 32.500 -0.917 0.000 0.714 116 K HN 0.108 nan 8.250 nan 0.000 0.440 117 V N 0.971 120.687 119.914 -0.331 0.000 2.343 117 V HA -0.236 3.882 4.120 -0.003 0.000 0.247 117 V C 2.408 178.364 176.094 -0.231 0.000 1.051 117 V CA 1.628 63.760 62.300 -0.280 0.000 1.036 117 V CB -0.198 31.401 31.823 -0.372 0.000 0.654 117 V HN 0.207 nan 8.190 nan 0.000 0.451 118 V N -0.141 119.678 119.914 -0.158 0.000 2.287 118 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 118 V C 2.289 178.320 176.094 -0.106 0.000 1.053 118 V CA 2.123 64.374 62.300 -0.083 0.000 1.027 118 V CB -0.566 31.246 31.823 -0.018 0.000 0.646 118 V HN 0.451 nan 8.190 nan 0.000 0.447 119 L N -0.704 120.437 121.223 -0.136 0.000 2.093 119 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 119 L C 2.667 179.503 176.870 -0.057 0.000 1.085 119 L CA 1.541 56.328 54.840 -0.088 0.000 0.755 119 L CB -0.641 41.387 42.059 -0.051 0.000 0.904 119 L HN 0.372 nan 8.230 nan 0.000 0.435 120 Q N -0.158 119.595 119.800 -0.078 0.000 2.084 120 Q HA -0.265 4.074 4.340 -0.003 0.000 0.202 120 Q C 2.119 178.082 176.000 -0.062 0.000 0.978 120 Q CA 1.767 57.537 55.803 -0.054 0.000 0.844 120 Q CB -0.042 28.653 28.738 -0.071 0.000 0.898 120 Q HN 0.406 nan 8.270 nan 0.000 0.426 121 E N 0.899 121.044 120.200 -0.091 0.000 2.106 121 E HA -0.154 4.195 4.350 -0.003 0.000 0.192 121 E C 1.777 178.349 176.600 -0.047 0.000 0.984 121 E CA 0.831 57.182 56.400 -0.082 0.000 0.806 121 E CB -0.131 29.503 29.700 -0.110 0.000 0.750 121 E HN 0.278 nan 8.360 nan 0.000 0.458 122 L N 0.096 121.297 121.223 -0.037 0.000 2.046 122 L HA -0.114 4.225 4.340 -0.003 0.000 0.208 122 L C 2.876 179.725 176.870 -0.034 0.000 1.077 122 L CA 1.449 56.283 54.840 -0.010 0.000 0.747 122 L CB -0.375 41.695 42.059 0.019 0.000 0.896 122 L HN 0.151 nan 8.230 nan 0.000 0.432 123 R N 0.207 120.687 120.500 -0.032 0.000 2.092 123 R HA -0.187 4.151 4.340 -0.003 0.000 0.231 123 R C 2.489 178.773 176.300 -0.026 0.000 1.119 123 R CA 1.340 57.419 56.100 -0.035 0.000 0.970 123 R CB -0.106 30.194 30.300 0.000 0.000 0.864 123 R HN 0.213 nan 8.270 nan 0.000 0.440 124 R N 0.540 121.028 120.500 -0.020 0.000 2.073 124 R HA -0.121 4.217 4.340 -0.003 0.000 0.234 124 R C 2.236 178.532 176.300 -0.006 0.000 1.134 124 R CA 1.573 57.666 56.100 -0.011 0.000 0.952 124 R CB -0.368 29.919 30.300 -0.020 0.000 0.850 124 R HN 0.258 nan 8.270 nan 0.000 0.433 125 L N 0.294 121.507 121.223 -0.017 0.000 2.127 125 L HA -0.206 4.132 4.340 -0.003 0.000 0.211 125 L C 2.650 179.520 176.870 -0.001 0.000 1.089 125 L CA 1.329 56.164 54.840 -0.009 0.000 0.757 125 L CB -0.290 41.761 42.059 -0.014 0.000 0.899 125 L HN 0.360 nan 8.230 nan 0.000 0.434 126 M N -1.308 118.263 119.600 -0.049 0.000 2.202 126 M HA -0.247 4.232 4.480 -0.003 0.000 0.262 126 M C 2.113 178.516 176.300 0.173 0.000 1.063 126 M CA 1.826 57.096 55.300 -0.049 0.000 1.097 126 M CB -0.156 32.257 32.600 -0.312 0.000 1.382 126 M HN 0.270 nan 8.290 nan 0.000 0.413 127 M N -1.237 118.418 119.600 0.092 0.000 2.556 127 M HA 0.032 4.510 4.480 -0.003 0.000 0.245 127 M C 0.890 177.229 176.300 0.065 0.000 1.128 127 M CA -0.060 55.295 55.300 0.092 0.000 1.069 127 M CB 0.139 32.775 32.600 0.060 0.000 1.469 127 M HN 0.021 nan 8.290 nan 0.000 0.494 128 S N 0.588 116.321 115.700 0.055 0.000 2.573 128 S HA -0.009 4.460 4.470 -0.003 0.000 0.277 128 S C 1.122 175.744 174.600 0.038 0.000 1.346 128 S CA -0.069 58.154 58.200 0.037 0.000 1.034 128 S CB 0.991 64.208 63.200 0.028 0.000 0.879 128 S HN 0.218 nan 8.310 nan 0.000 0.528 129 K N 2.335 122.749 120.400 0.023 0.000 2.113 129 K HA -0.164 4.155 4.320 -0.003 0.000 0.208 129 K C 1.987 178.596 176.600 0.015 0.000 1.047 129 K CA 2.279 58.576 56.287 0.016 0.000 0.928 129 K CB -0.266 32.240 32.500 0.010 0.000 0.716 129 K HN 0.758 nan 8.250 nan 0.000 0.446 130 E N -0.453 119.759 120.200 0.019 0.000 2.338 130 E HA -0.179 4.169 4.350 -0.003 0.000 0.197 130 E C 0.620 177.236 176.600 0.026 0.000 1.007 130 E CA 1.088 57.499 56.400 0.018 0.000 0.849 130 E CB -0.088 29.622 29.700 0.017 0.000 0.774 130 E HN 0.369 nan 8.360 nan 0.000 0.506 131 N N 0.609 119.339 118.700 0.050 0.000 2.503 131 N HA 0.076 4.814 4.740 -0.003 0.000 0.210 131 N C 2.127 177.666 175.510 0.049 0.000 1.077 131 N CA 1.000 54.106 53.050 0.092 0.000 0.855 131 N CB -0.218 38.380 38.487 0.185 0.000 1.323 131 N HN 0.288 nan 8.380 nan 0.000 0.452 132 M N -0.306 119.325 119.600 0.051 0.000 2.255 132 M HA -0.013 4.465 4.480 -0.003 0.000 0.259 132 M C 0.698 176.911 176.300 -0.145 0.000 1.071 132 M CA 1.675 56.960 55.300 -0.025 0.000 1.074 132 M CB -0.143 32.469 32.600 0.020 0.000 1.384 132 M HN -0.230 nan 8.290 nan 0.000 0.415 133 K N 1.197 121.531 120.400 -0.110 0.000 2.414 133 K HA 0.459 4.777 4.320 -0.003 0.000 0.204 133 K C -0.140 176.385 176.600 -0.124 0.000 1.026 133 K CA -0.099 56.119 56.287 -0.115 0.000 1.108 133 K CB 0.224 32.686 32.500 -0.063 0.000 0.855 133 K HN 0.416 nan 8.250 nan 0.000 0.517 134 L N 3.065 124.195 121.223 -0.154 0.000 2.455 134 L HA 0.098 4.436 4.340 -0.003 0.000 0.272 134 L C -2.079 174.707 176.870 -0.140 0.000 1.174 134 L CA -1.576 53.195 54.840 -0.115 0.000 0.869 134 L CB 0.181 42.194 42.059 -0.076 0.000 1.130 134 L HN -0.182 nan 8.230 nan 0.000 0.474 135 P HA 0.025 nan 4.420 nan 0.000 0.268 135 P C -0.970 176.295 177.300 -0.059 0.000 1.205 135 P CA -0.110 62.950 63.100 -0.068 0.000 0.771 135 P CB 0.550 32.227 31.700 -0.039 0.000 0.858 136 Q N 2.908 122.678 119.800 -0.050 0.000 2.301 136 Q HA 0.467 4.805 4.340 -0.003 0.000 0.267 136 Q C -2.045 173.957 176.000 0.003 0.000 1.035 136 Q CA -1.913 53.886 55.803 -0.006 0.000 0.856 136 Q CB 0.693 29.442 28.738 0.019 0.000 1.337 136 Q HN 0.393 nan 8.270 nan 0.000 0.450 137 P HA 0.280 nan 4.420 nan 0.000 0.273 137 P C -2.499 174.795 177.300 -0.010 0.000 1.250 137 P CA -1.288 61.807 63.100 -0.009 0.000 0.793 137 P CB -0.633 31.049 31.700 -0.029 0.000 1.011 138 P HA 0.023 nan 4.420 nan 0.000 0.264 138 P C 0.173 177.458 177.300 -0.025 0.000 1.183 138 P CA 0.415 63.503 63.100 -0.021 0.000 0.763 138 P CB 0.175 31.860 31.700 -0.025 0.000 0.807 139 E N 2.147 122.335 120.200 -0.021 0.000 2.437 139 E HA 0.142 4.490 4.350 -0.003 0.000 0.263 139 E C 1.202 177.774 176.600 -0.045 0.000 1.030 139 E CA 0.743 57.125 56.400 -0.031 0.000 0.934 139 E CB -0.338 29.346 29.700 -0.026 0.000 0.943 139 E HN 0.725 nan 8.360 nan 0.000 0.444 140 G N 2.529 111.290 108.800 -0.065 0.000 2.234 140 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.260 140 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.260 140 G C 0.106 174.970 174.900 -0.060 0.000 0.987 140 G CA 0.479 45.542 45.100 -0.062 0.000 0.625 140 G HN 0.590 nan 8.290 nan 0.000 0.532 141 Q N 1.010 120.767 119.800 -0.072 0.000 2.421 141 Q HA 0.498 4.836 4.340 -0.003 0.000 0.255 141 Q C 0.486 176.413 176.000 -0.120 0.000 1.013 141 Q CA 1.028 56.774 55.803 -0.095 0.000 0.895 141 Q CB 0.839 29.505 28.738 -0.120 0.000 1.271 141 Q HN 0.627 nan 8.270 nan 0.000 0.460 142 T N -2.467 112.013 114.554 -0.124 0.000 2.903 142 T HA 0.316 4.664 4.350 -0.003 0.000 0.299 142 T C -0.137 174.487 174.700 -0.127 0.000 1.093 142 T CA -0.762 61.283 62.100 -0.093 0.000 1.002 142 T CB 0.374 69.253 68.868 0.018 0.000 1.127 142 T HN 0.478 nan 8.240 nan 0.000 0.488 143 Y N 0.975 121.312 120.300 0.062 0.000 2.632 143 Y HA 0.251 4.800 4.550 -0.003 0.000 0.301 143 Y C 1.103 177.027 175.900 0.039 0.000 1.172 143 Y CA -0.081 58.050 58.100 0.052 0.000 1.328 143 Y CB -0.125 38.373 38.460 0.063 0.000 1.016 143 Y HN 0.492 nan 8.280 nan 0.000 0.529 144 N N -0.398 118.383 118.700 0.135 0.000 2.710 144 N HA 0.175 4.913 4.740 -0.003 0.000 0.257 144 N C -1.108 174.433 175.510 0.051 0.000 1.327 144 N CA -0.802 52.302 53.050 0.090 0.000 0.861 144 N CB 1.535 40.080 38.487 0.096 0.000 1.532 144 N HN 0.170 nan 8.380 nan 0.000 0.499 145 N N 0.000 118.722 118.700 0.037 0.000 1.763 145 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 145 N CA 0.000 53.064 53.050 0.023 0.000 0.885 145 N CB 0.000 38.500 38.487 0.022 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667