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 2oty_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.728 176.300 -0.953 0.000 1.140 1 M CA 0.000 54.763 55.300 -0.895 0.000 0.988 1 M CB 0.000 31.687 32.600 -1.522 0.000 1.302 2 N N -0.150 118.061 118.700 -0.816 0.000 3.106 2 N HA 0.512 5.250 4.740 -0.002 0.000 0.253 2 N C 0.039 175.378 175.510 -0.285 0.000 1.506 2 N CA -0.841 51.976 53.050 -0.388 0.000 0.876 2 N CB 0.654 39.093 38.487 -0.079 0.000 1.452 2 N HN 0.438 nan 8.380 nan 0.000 0.542 3 I N -0.339 120.198 120.570 -0.054 0.000 2.264 3 I HA 0.006 4.175 4.170 -0.002 0.000 0.248 3 I C 1.064 177.049 176.117 -0.220 0.000 1.111 3 I CA 1.395 62.614 61.300 -0.135 0.000 1.382 3 I CB -0.532 37.355 38.000 -0.187 0.000 1.060 3 I HN 0.594 nan 8.210 nan 0.000 0.418 4 F N 0.899 120.786 119.950 -0.105 0.000 2.113 4 F HA -0.139 4.386 4.527 -0.004 0.000 0.297 4 F C 2.515 178.365 175.800 0.082 0.000 1.103 4 F CA 1.777 59.783 58.000 0.010 0.000 1.248 4 F CB -0.705 38.282 39.000 -0.022 0.000 0.999 4 F HN 0.084 nan 8.300 nan 0.000 0.475 5 E N -0.141 120.120 120.200 0.101 0.000 2.110 5 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 5 E C 2.196 178.726 176.600 -0.117 0.000 0.988 5 E CA 1.215 57.594 56.400 -0.036 0.000 0.804 5 E CB -0.262 29.344 29.700 -0.156 0.000 0.745 5 E HN 0.428 nan 8.360 nan 0.000 0.458 6 M N 0.714 120.165 119.600 -0.248 0.000 2.059 6 M HA -0.187 4.292 4.480 -0.002 0.000 0.259 6 M C 2.184 178.396 176.300 -0.146 0.000 1.072 6 M CA 1.546 56.621 55.300 -0.376 0.000 1.117 6 M CB -0.043 32.284 32.600 -0.455 0.000 1.320 6 M HN 0.120 nan 8.290 nan 0.000 0.408 7 L N -0.207 120.958 121.223 -0.098 0.000 2.131 7 L HA -0.213 4.125 4.340 -0.002 0.000 0.210 7 L C 2.636 179.431 176.870 -0.124 0.000 1.092 7 L CA 1.041 55.820 54.840 -0.103 0.000 0.759 7 L CB -0.631 41.311 42.059 -0.196 0.000 0.903 7 L HN 0.343 nan 8.230 nan 0.000 0.435 8 R N 0.903 121.345 120.500 -0.097 0.000 2.081 8 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 8 R C 1.995 178.245 176.300 -0.084 0.000 1.131 8 R CA 1.683 57.671 56.100 -0.187 0.000 0.960 8 R CB -0.598 29.641 30.300 -0.101 0.000 0.856 8 R HN 0.275 nan 8.270 nan 0.000 0.436 9 I N 0.500 121.067 120.570 -0.005 0.000 2.179 9 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 9 I C 1.483 177.644 176.117 0.073 0.000 1.088 9 I CA 1.703 63.038 61.300 0.059 0.000 1.357 9 I CB -0.329 37.775 38.000 0.173 0.000 1.051 9 I HN 0.178 nan 8.210 nan 0.000 0.409 10 D N 0.268 120.735 120.400 0.113 0.000 2.219 10 D HA -0.123 4.516 4.640 -0.002 0.000 0.205 10 D C 2.053 178.403 176.300 0.082 0.000 0.970 10 D CA 0.999 55.074 54.000 0.125 0.000 0.851 10 D CB -0.043 40.868 40.800 0.184 0.000 0.943 10 D HN 0.351 nan 8.370 nan 0.000 0.488 11 E N -0.163 120.055 120.200 0.030 0.000 2.340 11 E HA 0.224 4.573 4.350 -0.002 0.000 0.198 11 E C 1.360 177.967 176.600 0.012 0.000 0.961 11 E CA 0.488 56.922 56.400 0.057 0.000 0.905 11 E CB 0.737 30.468 29.700 0.050 0.000 0.884 11 E HN 0.176 nan 8.360 nan 0.000 0.491 12 G N 1.582 110.351 108.800 -0.052 0.000 2.750 12 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.228 12 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.228 12 G C -0.950 173.887 174.900 -0.105 0.000 1.367 12 G CA -0.104 44.947 45.100 -0.082 0.000 0.871 12 G HN 0.183 nan 8.290 nan 0.000 0.560 13 L N -0.143 121.016 121.223 -0.108 0.000 2.482 13 L HA 0.858 5.197 4.340 -0.002 0.000 0.269 13 L C -0.235 176.580 176.870 -0.091 0.000 0.967 13 L CA -0.650 54.140 54.840 -0.082 0.000 0.851 13 L CB 1.699 43.713 42.059 -0.075 0.000 1.242 13 L HN 0.830 nan 8.230 nan 0.000 0.404 14 R N 5.336 125.802 120.500 -0.057 0.000 2.574 14 R HA 0.510 4.849 4.340 -0.002 0.000 0.288 14 R C 0.003 176.351 176.300 0.080 0.000 1.004 14 R CA -0.711 55.354 56.100 -0.059 0.000 0.895 14 R CB 1.975 32.096 30.300 -0.298 0.000 1.191 14 R HN 0.703 nan 8.270 nan 0.000 0.444 15 L N 1.398 122.656 121.223 0.059 0.000 2.567 15 L HA 0.212 4.550 4.340 -0.002 0.000 0.225 15 L C 0.178 177.104 176.870 0.093 0.000 1.119 15 L CA 0.725 55.609 54.840 0.073 0.000 0.871 15 L CB -0.029 42.053 42.059 0.039 0.000 1.036 15 L HN 0.344 nan 8.230 nan 0.000 0.459 16 K N 0.512 120.985 120.400 0.120 0.000 2.203 16 K HA 0.477 4.795 4.320 -0.002 0.000 0.251 16 K C -0.318 176.415 176.600 0.221 0.000 0.944 16 K CA -0.883 55.482 56.287 0.130 0.000 0.829 16 K CB 2.554 35.114 32.500 0.100 0.000 1.125 16 K HN -0.110 nan 8.250 nan 0.000 0.430 17 I N 3.711 124.378 120.570 0.162 0.000 2.821 17 I HA -0.135 4.033 4.170 -0.002 0.000 0.294 17 I C -0.185 176.095 176.117 0.272 0.000 1.210 17 I CA 0.504 61.904 61.300 0.166 0.000 1.430 17 I CB -0.445 37.591 38.000 0.060 0.000 1.356 17 I HN 0.532 nan 8.210 nan 0.000 0.563 18 Y N 4.672 125.071 120.300 0.165 0.000 2.634 18 Y HA 0.670 5.220 4.550 -0.001 0.000 0.340 18 Y C -1.001 174.994 175.900 0.159 0.000 1.058 18 Y CA -1.713 56.475 58.100 0.147 0.000 1.081 18 Y CB 0.871 39.384 38.460 0.088 0.000 1.295 18 Y HN 0.252 nan 8.280 nan 0.000 0.487 19 K N 2.219 122.705 120.400 0.143 0.000 2.183 19 K HA 0.209 4.528 4.320 -0.002 0.000 0.274 19 K C -0.808 175.825 176.600 0.056 0.000 1.009 19 K CA -0.800 55.456 56.287 -0.052 0.000 0.888 19 K CB 0.973 33.402 32.500 -0.119 0.000 1.078 19 K HN 0.831 nan 8.250 nan 0.000 0.459 20 D N 0.676 121.046 120.400 -0.051 0.000 2.356 20 D HA -0.088 4.551 4.640 -0.002 0.000 0.258 20 D C 1.181 177.501 176.300 0.032 0.000 1.279 20 D CA -0.153 53.893 54.000 0.076 0.000 1.016 20 D CB -0.050 40.787 40.800 0.060 0.000 1.107 20 D HN 0.558 nan 8.370 nan 0.000 0.544 21 T N -3.329 111.256 114.554 0.053 0.000 2.962 21 T HA -0.117 4.231 4.350 -0.002 0.000 0.270 21 T C 1.030 175.687 174.700 -0.071 0.000 1.088 21 T CA 0.830 62.937 62.100 0.012 0.000 1.127 21 T CB -0.235 68.662 68.868 0.048 0.000 0.883 21 T HN 0.387 nan 8.240 nan 0.000 0.493 22 E N 0.874 120.984 120.200 -0.151 0.000 2.474 22 E HA 0.261 4.610 4.350 -0.002 0.000 0.195 22 E C 1.546 177.761 176.600 -0.642 0.000 1.039 22 E CA 0.493 56.673 56.400 -0.366 0.000 0.881 22 E CB 0.161 29.626 29.700 -0.391 0.000 0.970 22 E HN 0.732 nan 8.360 nan 0.000 0.486 23 G N 1.304 109.847 108.800 -0.427 0.000 2.136 23 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.242 23 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.242 23 G C -0.332 174.307 174.900 -0.436 0.000 0.989 23 G CA -0.045 44.819 45.100 -0.393 0.000 0.682 23 G HN 0.139 nan 8.290 nan 0.000 0.522 24 Y N -0.128 120.047 120.300 -0.208 0.000 2.323 24 Y HA 0.619 5.167 4.550 -0.002 0.000 0.331 24 Y C 0.834 176.565 175.900 -0.283 0.000 1.092 24 Y CA -2.070 55.880 58.100 -0.251 0.000 1.150 24 Y CB 0.418 38.798 38.460 -0.134 0.000 1.200 24 Y HN 0.180 nan 8.280 nan 0.000 0.472 25 Y N 1.473 121.812 120.300 0.065 0.000 2.717 25 Y HA 0.257 4.806 4.550 -0.002 0.000 0.330 25 Y C 0.712 176.527 175.900 -0.142 0.000 1.217 25 Y CA 0.344 58.409 58.100 -0.059 0.000 1.506 25 Y CB 0.113 38.559 38.460 -0.023 0.000 1.268 25 Y HN 0.505 nan 8.280 nan 0.000 0.561 26 T N 4.353 118.819 114.554 -0.148 0.000 2.853 26 T HA 0.667 5.016 4.350 -0.002 0.000 0.311 26 T C -1.271 173.225 174.700 -0.340 0.000 1.307 26 T CA -0.700 61.203 62.100 -0.328 0.000 1.019 26 T CB 1.960 70.467 68.868 -0.602 0.000 1.264 26 T HN 0.526 nan 8.240 nan 0.000 0.497 27 I N -0.129 120.427 120.570 -0.022 0.000 3.102 27 I HA 0.611 4.779 4.170 -0.002 0.000 0.310 27 I C 0.699 177.012 176.117 0.326 0.000 1.246 27 I CA 0.360 61.786 61.300 0.210 0.000 0.979 27 I CB 1.711 39.812 38.000 0.167 0.000 1.267 27 I HN 0.921 nan 8.210 nan 0.000 0.451 28 G N 4.306 113.292 108.800 0.309 0.000 2.561 28 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.289 28 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.289 28 G C -0.057 174.956 174.900 0.189 0.000 1.169 28 G CA 0.365 45.586 45.100 0.201 0.000 0.980 28 G HN 0.723 nan 8.290 nan 0.000 0.550 29 I N 2.692 123.337 120.570 0.126 0.000 2.325 29 I HA 0.472 4.640 4.170 -0.002 0.000 0.285 29 I C 1.420 177.676 176.117 0.232 0.000 1.128 29 I CA 0.654 61.939 61.300 -0.025 0.000 1.261 29 I CB 0.186 37.836 38.000 -0.584 0.000 1.529 29 I HN 1.735 nan 8.210 nan 0.000 0.557 30 G N 2.868 111.876 108.800 0.347 0.000 2.249 30 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.273 30 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.273 30 G C 0.171 175.261 174.900 0.318 0.000 1.036 30 G CA 0.112 45.460 45.100 0.413 0.000 0.824 30 G HN 0.786 nan 8.290 nan 0.000 0.504 31 H N -0.363 118.823 119.070 0.193 0.000 3.004 31 H HA 0.487 5.042 4.556 -0.003 0.000 0.267 31 H C 0.737 176.065 175.328 -0.000 0.000 1.165 31 H CA -0.852 55.248 56.048 0.087 0.000 1.450 31 H CB 0.268 30.100 29.762 0.116 0.000 1.488 31 H HN 0.343 nan 8.280 nan 0.000 0.478 32 L N 5.716 126.694 121.223 -0.407 0.000 2.513 32 L HA 0.024 4.363 4.340 -0.002 0.000 0.272 32 L C -0.026 176.610 176.870 -0.391 0.000 1.187 32 L CA 0.539 55.190 54.840 -0.315 0.000 0.895 32 L CB 0.190 42.090 42.059 -0.266 0.000 1.147 32 L HN 0.857 nan 8.230 nan 0.000 0.483 33 L N 3.155 124.291 121.223 -0.145 0.000 2.200 33 L HA 0.224 4.563 4.340 -0.002 0.000 0.200 33 L C 0.829 177.668 176.870 -0.052 0.000 1.072 33 L CA 0.802 55.617 54.840 -0.041 0.000 0.787 33 L CB -0.078 42.017 42.059 0.060 0.000 0.957 33 L HN 0.804 nan 8.230 nan 0.000 0.459 34 T N -1.943 112.583 114.554 -0.046 0.000 2.907 34 T HA 0.172 4.520 4.350 -0.002 0.000 0.344 34 T C -0.563 174.055 174.700 -0.136 0.000 1.675 34 T CA -0.657 61.401 62.100 -0.070 0.000 1.076 34 T CB 1.366 70.237 68.868 0.004 0.000 1.483 34 T HN -0.013 nan 8.240 nan 0.000 0.487 35 K N 1.103 121.337 120.400 -0.276 0.000 2.404 35 K HA 0.212 4.530 4.320 -0.002 0.000 0.194 35 K C 0.789 177.323 176.600 -0.109 0.000 1.023 35 K CA -0.109 55.876 56.287 -0.504 0.000 1.094 35 K CB 0.403 32.412 32.500 -0.818 0.000 0.841 35 K HN 0.441 nan 8.250 nan 0.000 0.523 36 S N 2.428 118.124 115.700 -0.006 0.000 2.549 36 S HA 0.082 4.551 4.470 -0.002 0.000 0.283 36 S C -1.495 173.212 174.600 0.178 0.000 1.320 36 S CA -1.364 56.881 58.200 0.074 0.000 1.058 36 S CB 0.680 63.917 63.200 0.062 0.000 0.882 36 S HN 0.053 nan 8.310 nan 0.000 0.498 37 P HA 0.036 nan 4.420 nan 0.000 0.242 37 P C 0.104 177.587 177.300 0.305 0.000 1.197 37 P CA 0.162 63.377 63.100 0.192 0.000 0.765 37 P CB -0.089 31.676 31.700 0.108 0.000 0.936 38 S N 0.477 116.314 115.700 0.228 0.000 2.439 38 S HA 0.169 4.638 4.470 -0.002 0.000 0.282 38 S C 1.066 175.681 174.600 0.026 0.000 1.170 38 S CA -0.741 57.536 58.200 0.130 0.000 1.054 38 S CB 0.067 63.302 63.200 0.057 0.000 0.956 38 S HN -0.114 nan 8.310 nan 0.000 0.490 39 L N 6.210 127.356 121.223 -0.129 0.000 2.083 39 L HA 0.004 4.343 4.340 -0.002 0.000 0.209 39 L C 1.902 178.598 176.870 -0.291 0.000 1.083 39 L CA 1.833 56.359 54.840 -0.524 0.000 0.752 39 L CB -0.837 40.981 42.059 -0.402 0.000 0.899 39 L HN 0.654 nan 8.230 nan 0.000 0.433 40 N N 0.289 118.907 118.700 -0.137 0.000 2.104 40 N HA -0.158 4.581 4.740 -0.002 0.000 0.190 40 N C 1.846 177.313 175.510 -0.072 0.000 1.024 40 N CA 1.609 54.607 53.050 -0.086 0.000 0.853 40 N CB -0.457 38.003 38.487 -0.045 0.000 1.008 40 N HN 0.539 nan 8.380 nan 0.000 0.424 41 A N 0.870 123.657 122.820 -0.054 0.000 1.902 41 A HA 0.025 4.344 4.320 -0.002 0.000 0.217 41 A C 2.367 179.927 177.584 -0.039 0.000 1.181 41 A CA 1.907 53.927 52.037 -0.028 0.000 0.623 41 A CB -0.773 18.229 19.000 0.003 0.000 0.818 41 A HN 0.323 nan 8.150 nan 0.000 0.443 42 A N -0.217 122.551 122.820 -0.086 0.000 1.902 42 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 42 A C 2.106 179.641 177.584 -0.082 0.000 1.181 42 A CA 1.796 53.779 52.037 -0.090 0.000 0.623 42 A CB -0.426 18.426 19.000 -0.247 0.000 0.818 42 A HN 0.528 nan 8.150 nan 0.000 0.443 43 K N -0.455 119.875 120.400 -0.117 0.000 2.097 43 K HA -0.108 4.210 4.320 -0.002 0.000 0.206 43 K C 2.433 179.011 176.600 -0.036 0.000 1.049 43 K CA 1.320 57.563 56.287 -0.073 0.000 0.933 43 K CB -0.191 32.261 32.500 -0.081 0.000 0.717 43 K HN 0.447 nan 8.250 nan 0.000 0.442 44 S N 0.866 116.546 115.700 -0.033 0.000 2.356 44 S HA -0.146 4.323 4.470 -0.002 0.000 0.223 44 S C 1.769 176.367 174.600 -0.003 0.000 1.032 44 S CA 1.162 59.353 58.200 -0.016 0.000 1.005 44 S CB -0.073 63.118 63.200 -0.016 0.000 0.867 44 S HN 0.201 nan 8.310 nan 0.000 0.449 45 E N 0.931 121.133 120.200 0.002 0.000 2.085 45 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 45 E C 2.069 178.695 176.600 0.044 0.000 0.994 45 E CA 0.851 57.266 56.400 0.025 0.000 0.801 45 E CB -0.663 29.055 29.700 0.030 0.000 0.743 45 E HN 0.454 nan 8.360 nan 0.000 0.453 46 L N 1.939 123.182 121.223 0.034 0.000 1.994 46 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 46 L C 1.554 178.431 176.870 0.012 0.000 1.071 46 L CA 1.985 56.845 54.840 0.034 0.000 0.745 46 L CB -0.615 41.458 42.059 0.023 0.000 0.892 46 L HN -0.086 nan 8.230 nan 0.000 0.431 47 D N -0.385 120.018 120.400 0.004 0.000 2.123 47 D HA -0.234 4.405 4.640 -0.002 0.000 0.196 47 D C 2.155 178.456 176.300 0.002 0.000 0.992 47 D CA 1.455 55.455 54.000 0.000 0.000 0.833 47 D CB -0.102 40.696 40.800 -0.004 0.000 0.954 47 D HN 0.395 nan 8.370 nan 0.000 0.455 48 K N 0.525 120.929 120.400 0.007 0.000 2.057 48 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 48 K C 1.971 178.577 176.600 0.009 0.000 1.049 48 K CA 1.326 57.618 56.287 0.009 0.000 0.931 48 K CB -0.042 32.466 32.500 0.013 0.000 0.714 48 K HN 0.041 nan 8.250 nan 0.000 0.440 49 A N 0.893 123.721 122.820 0.013 0.000 1.930 49 A HA -0.078 4.240 4.320 -0.002 0.000 0.217 49 A C 1.932 179.499 177.584 -0.030 0.000 1.175 49 A CA 1.136 53.169 52.037 -0.006 0.000 0.627 49 A CB -0.298 18.690 19.000 -0.020 0.000 0.815 49 A HN 0.295 nan 8.150 nan 0.000 0.443 50 I N -1.592 118.963 120.570 -0.024 0.000 2.852 50 I HA 0.107 4.275 4.170 -0.002 0.000 0.264 50 I C 1.828 177.939 176.117 -0.010 0.000 1.179 50 I CA 1.398 62.686 61.300 -0.021 0.000 1.480 50 I CB -1.401 36.589 38.000 -0.016 0.000 1.111 50 I HN 0.519 nan 8.210 nan 0.000 0.441 51 G N 2.669 111.466 108.800 -0.006 0.000 2.132 51 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.234 51 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.234 51 G C 0.348 175.247 174.900 -0.002 0.000 0.989 51 G CA 0.395 45.494 45.100 -0.003 0.000 0.676 51 G HN 0.593 nan 8.290 nan 0.000 0.522 52 R N -1.751 118.748 120.500 -0.002 0.000 2.752 52 R HA 0.536 4.875 4.340 -0.002 0.000 0.271 52 R C -0.733 175.566 176.300 -0.002 0.000 1.026 52 R CA -0.774 55.325 56.100 -0.002 0.000 0.901 52 R CB 0.354 30.654 30.300 -0.001 0.000 1.243 52 R HN 0.086 nan 8.270 nan 0.000 0.463 53 N N 0.446 119.145 118.700 -0.002 0.000 2.402 53 N HA 0.002 4.741 4.740 -0.002 0.000 0.259 53 N C 0.690 176.199 175.510 -0.002 0.000 1.167 53 N CA 0.088 53.137 53.050 -0.003 0.000 0.949 53 N CB 1.000 39.485 38.487 -0.003 0.000 1.212 53 N HN 0.686 nan 8.380 nan 0.000 0.493 54 T N 0.169 114.722 114.554 -0.002 0.000 3.054 54 T HA 0.072 4.421 4.350 -0.002 0.000 0.259 54 T C 1.179 175.879 174.700 0.001 0.000 1.092 54 T CA 0.703 62.803 62.100 0.001 0.000 1.121 54 T CB -0.806 68.065 68.868 0.004 0.000 0.912 54 T HN 0.619 nan 8.240 nan 0.000 0.489 55 N N 0.395 119.092 118.700 -0.004 0.000 2.735 55 N HA -0.037 4.702 4.740 -0.002 0.000 0.248 55 N C 1.596 177.103 175.510 -0.005 0.000 1.083 55 N CA 1.155 54.202 53.050 -0.007 0.000 0.703 55 N CB -2.386 nan 38.487 nan 0.000 1.005 55 N HN 2.015 nan 8.380 nan 0.000 0.550 56 G N -3.662 105.135 108.800 -0.006 0.000 2.184 56 G HA2 0.093 4.051 3.960 -0.002 0.000 0.264 56 G HA3 0.093 4.051 3.960 -0.002 0.000 0.264 56 G C 0.245 175.160 174.900 0.024 0.000 0.975 56 G CA 1.047 46.147 45.100 0.001 0.000 0.642 56 G HN 1.930 nan 8.290 nan 0.000 0.536 57 V N 1.675 121.603 119.914 0.023 0.000 2.656 57 V HA 0.806 4.925 4.120 -0.002 0.000 0.307 57 V C 0.459 176.570 176.094 0.027 0.000 1.051 57 V CA -0.422 61.897 62.300 0.031 0.000 0.893 57 V CB 1.855 33.693 31.823 0.024 0.000 0.999 57 V HN 0.757 nan 8.190 nan 0.000 0.426 58 I N 0.760 121.351 120.570 0.035 0.000 3.145 58 I HA 0.891 5.059 4.170 -0.002 0.000 0.313 58 I C 0.215 176.348 176.117 0.027 0.000 1.122 58 I CA -0.623 60.694 61.300 0.028 0.000 0.987 58 I CB 2.568 40.586 38.000 0.030 0.000 1.236 58 I HN 0.658 nan 8.210 nan 0.000 0.453 59 T N -0.971 113.596 114.554 0.022 0.000 2.881 59 T HA 0.301 4.650 4.350 -0.002 0.000 0.278 59 T C 0.779 175.493 174.700 0.024 0.000 0.982 59 T CA -0.438 61.673 62.100 0.019 0.000 0.989 59 T CB 1.717 70.593 68.868 0.014 0.000 1.058 59 T HN 0.908 nan 8.240 nan 0.000 0.529 60 K N 0.106 120.518 120.400 0.020 0.000 2.057 60 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 60 K C 1.467 178.085 176.600 0.030 0.000 1.049 60 K CA 1.858 58.158 56.287 0.022 0.000 0.931 60 K CB -0.365 32.143 32.500 0.012 0.000 0.714 60 K HN 0.612 nan 8.250 nan 0.000 0.440 61 D N 0.810 121.225 120.400 0.024 0.000 2.104 61 D HA -0.156 4.482 4.640 -0.002 0.000 0.194 61 D C 1.737 178.057 176.300 0.035 0.000 0.994 61 D CA 1.317 55.333 54.000 0.026 0.000 0.830 61 D CB -0.119 40.690 40.800 0.015 0.000 0.959 61 D HN 0.369 nan 8.370 nan 0.000 0.452 62 E N 0.457 120.674 120.200 0.027 0.000 2.077 62 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 62 E C 2.104 178.726 176.600 0.038 0.000 0.989 62 E CA 1.046 57.460 56.400 0.023 0.000 0.800 62 E CB -0.093 29.614 29.700 0.013 0.000 0.746 62 E HN 0.217 nan 8.360 nan 0.000 0.452 63 A N 1.479 124.330 122.820 0.052 0.000 1.908 63 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 63 A C 1.932 179.602 177.584 0.142 0.000 1.181 63 A CA 1.640 53.725 52.037 0.080 0.000 0.627 63 A CB -0.431 18.610 19.000 0.068 0.000 0.818 63 A HN 0.177 nan 8.150 nan 0.000 0.445 64 E N -0.679 119.604 120.200 0.139 0.000 2.152 64 E HA -0.160 4.188 4.350 -0.002 0.000 0.192 64 E C 2.063 178.790 176.600 0.213 0.000 0.983 64 E CA 1.117 57.649 56.400 0.220 0.000 0.818 64 E CB -0.086 29.701 29.700 0.146 0.000 0.758 64 E HN 0.666 nan 8.360 nan 0.000 0.467 65 K N 1.146 121.619 120.400 0.122 0.000 2.002 65 K HA -0.137 4.182 4.320 -0.002 0.000 0.209 65 K C 2.139 178.801 176.600 0.103 0.000 1.048 65 K CA 0.936 57.275 56.287 0.087 0.000 0.930 65 K CB -0.047 32.478 32.500 0.042 0.000 0.714 65 K HN 0.067 nan 8.250 nan 0.000 0.438 66 L N 0.331 121.603 121.223 0.081 0.000 2.042 66 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 66 L C 2.511 179.527 176.870 0.242 0.000 1.076 66 L CA 1.157 56.028 54.840 0.051 0.000 0.749 66 L CB -0.577 41.388 42.059 -0.157 0.000 0.893 66 L HN 0.241 nan 8.230 nan 0.000 0.432 67 F N 1.241 121.287 119.950 0.160 0.000 2.095 67 F HA -0.262 4.264 4.527 -0.002 0.000 0.298 67 F C 2.280 178.250 175.800 0.284 0.000 1.104 67 F CA 1.983 60.139 58.000 0.259 0.000 1.232 67 F CB -0.727 38.410 39.000 0.228 0.000 0.987 67 F HN 0.130 nan 8.300 nan 0.000 0.475 68 N N -0.583 118.221 118.700 0.174 0.000 2.104 68 N HA -0.248 4.491 4.740 -0.002 0.000 0.190 68 N C 1.891 177.456 175.510 0.092 0.000 1.024 68 N CA 1.386 54.525 53.050 0.150 0.000 0.853 68 N CB -0.111 38.457 38.487 0.135 0.000 1.008 68 N HN 0.488 nan 8.380 nan 0.000 0.424 69 Q N -0.045 119.815 119.800 0.101 0.000 2.084 69 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 69 Q C 1.228 177.280 176.000 0.087 0.000 0.978 69 Q CA 1.300 57.151 55.803 0.081 0.000 0.844 69 Q CB 0.045 28.828 28.738 0.074 0.000 0.898 69 Q HN 0.443 nan 8.270 nan 0.000 0.426 70 D N -0.053 120.439 120.400 0.153 0.000 2.097 70 D HA -0.118 4.521 4.640 -0.002 0.000 0.197 70 D C 2.019 178.415 176.300 0.160 0.000 0.984 70 D CA 0.897 55.004 54.000 0.180 0.000 0.826 70 D CB -0.218 40.790 40.800 0.347 0.000 0.973 70 D HN 0.028 nan 8.370 nan 0.000 0.460 71 V N 1.290 121.248 119.914 0.073 0.000 2.287 71 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 71 V C 2.204 178.245 176.094 -0.088 0.000 1.053 71 V CA 1.903 64.127 62.300 -0.127 0.000 1.027 71 V CB -0.486 30.916 31.823 -0.700 0.000 0.646 71 V HN 0.124 nan 8.190 nan 0.000 0.447 72 D N 0.440 120.811 120.400 -0.049 0.000 2.106 72 D HA -0.189 4.450 4.640 -0.002 0.000 0.191 72 D C 2.145 178.434 176.300 -0.018 0.000 0.997 72 D CA 1.964 55.956 54.000 -0.013 0.000 0.834 72 D CB -0.216 40.599 40.800 0.024 0.000 0.956 72 D HN 0.373 nan 8.370 nan 0.000 0.448 73 A N 0.460 123.278 122.820 -0.004 0.000 1.972 73 A HA 0.045 4.364 4.320 -0.002 0.000 0.219 73 A C 2.376 179.940 177.584 -0.034 0.000 1.169 73 A CA 2.320 54.348 52.037 -0.015 0.000 0.635 73 A CB -0.853 18.143 19.000 -0.006 0.000 0.810 73 A HN 0.329 nan 8.150 nan 0.000 0.446 74 A N -0.730 122.078 122.820 -0.020 0.000 1.877 74 A HA -0.038 4.281 4.320 -0.002 0.000 0.216 74 A C 2.342 179.880 177.584 -0.076 0.000 1.186 74 A CA 1.825 53.847 52.037 -0.025 0.000 0.620 74 A CB -1.103 17.934 19.000 0.063 0.000 0.822 74 A HN 0.793 nan 8.150 nan 0.000 0.443 75 V N -0.377 119.481 119.914 -0.093 0.000 2.427 75 V HA -0.165 3.954 4.120 -0.002 0.000 0.248 75 V C 2.569 178.550 176.094 -0.190 0.000 1.051 75 V CA 2.628 64.820 62.300 -0.180 0.000 1.048 75 V CB -0.611 31.130 31.823 -0.136 0.000 0.666 75 V HN 0.593 nan 8.190 nan 0.000 0.456 76 R N 0.892 121.327 120.500 -0.108 0.000 2.096 76 R HA -0.017 4.322 4.340 -0.002 0.000 0.235 76 R C 2.191 178.436 176.300 -0.091 0.000 1.127 76 R CA 1.889 57.937 56.100 -0.086 0.000 0.968 76 R CB -1.399 28.873 30.300 -0.047 0.000 0.861 76 R HN 0.538 nan 8.270 nan 0.000 0.440 77 G N 0.382 109.130 108.800 -0.086 0.000 2.440 77 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 77 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 77 G C 1.543 176.384 174.900 -0.099 0.000 1.154 77 G CA 1.027 46.080 45.100 -0.078 0.000 0.767 77 G HN 0.346 nan 8.290 nan 0.000 0.552 78 I N 0.497 120.976 120.570 -0.152 0.000 2.118 78 I HA -0.200 3.969 4.170 -0.002 0.000 0.241 78 I C 2.703 178.716 176.117 -0.173 0.000 1.070 78 I CA 0.962 62.144 61.300 -0.197 0.000 1.327 78 I CB -0.213 37.556 38.000 -0.384 0.000 1.034 78 I HN 0.130 nan 8.210 nan 0.000 0.405 79 L N -0.083 121.023 121.223 -0.195 0.000 2.191 79 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 79 L C 2.392 179.228 176.870 -0.056 0.000 1.103 79 L CA 1.229 56.002 54.840 -0.112 0.000 0.769 79 L CB -0.544 41.458 42.059 -0.095 0.000 0.908 79 L HN 0.218 nan 8.230 nan 0.000 0.438 80 R N -0.470 119.995 120.500 -0.058 0.000 2.297 80 R HA 0.033 4.372 4.340 -0.002 0.000 0.197 80 R C 0.600 176.883 176.300 -0.028 0.000 0.943 80 R CA -0.110 55.969 56.100 -0.035 0.000 1.038 80 R CB -0.019 30.260 30.300 -0.035 0.000 0.957 80 R HN 0.176 nan 8.270 nan 0.000 0.484 81 N N 0.536 119.216 118.700 -0.034 0.000 2.457 81 N HA 0.115 4.854 4.740 -0.002 0.000 0.250 81 N C 0.316 175.822 175.510 -0.008 0.000 0.982 81 N CA -0.031 53.006 53.050 -0.021 0.000 0.941 81 N CB 1.689 40.160 38.487 -0.026 0.000 1.120 81 N HN 0.031 nan 8.380 nan 0.000 0.505 82 A N 3.882 126.701 122.820 -0.002 0.000 2.019 82 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 82 A C 2.061 179.652 177.584 0.012 0.000 1.164 82 A CA 2.099 54.140 52.037 0.006 0.000 0.644 82 A CB -0.425 18.577 19.000 0.004 0.000 0.805 82 A HN 0.742 nan 8.150 nan 0.000 0.449 83 K N -0.363 120.043 120.400 0.011 0.000 2.314 83 K HA 0.422 4.741 4.320 -0.002 0.000 0.198 83 K C 1.657 178.273 176.600 0.027 0.000 1.045 83 K CA 1.046 57.343 56.287 0.017 0.000 0.988 83 K CB -0.625 31.884 32.500 0.015 0.000 0.783 83 K HN 0.523 nan 8.250 nan 0.000 0.484 84 L N -0.735 120.502 121.223 0.025 0.000 2.388 84 L HA 0.142 4.480 4.340 -0.002 0.000 0.209 84 L C 2.686 179.600 176.870 0.073 0.000 1.061 84 L CA 0.437 55.301 54.840 0.040 0.000 0.834 84 L CB 0.023 42.088 42.059 0.011 0.000 1.029 84 L HN 0.256 nan 8.230 nan 0.000 0.473 85 K N 1.082 121.511 120.400 0.049 0.000 2.020 85 K HA -0.188 4.130 4.320 -0.002 0.000 0.212 85 K C -0.536 176.139 176.600 0.124 0.000 1.050 85 K CA 1.875 58.209 56.287 0.078 0.000 0.929 85 K CB -0.787 31.736 32.500 0.039 0.000 0.714 85 K HN 0.160 nan 8.250 nan 0.000 0.443 86 P HA -0.111 nan 4.420 nan 0.000 0.217 86 P C 1.486 178.838 177.300 0.088 0.000 1.150 86 P CA 0.981 64.126 63.100 0.074 0.000 0.832 86 P CB 0.015 31.742 31.700 0.045 0.000 0.787 87 V N -1.166 118.806 119.914 0.097 0.000 2.307 87 V HA -0.265 3.853 4.120 -0.002 0.000 0.245 87 V C 2.410 178.590 176.094 0.143 0.000 1.045 87 V CA 1.721 64.080 62.300 0.099 0.000 1.024 87 V CB -1.586 30.287 31.823 0.083 0.000 0.651 87 V HN 0.006 nan 8.190 nan 0.000 0.449 88 Y N 1.626 121.960 120.300 0.056 0.000 2.128 88 Y HA -0.283 4.266 4.550 -0.002 0.000 0.284 88 Y C 2.390 178.326 175.900 0.061 0.000 1.154 88 Y CA 2.206 60.345 58.100 0.065 0.000 1.149 88 Y CB -0.364 38.124 38.460 0.046 0.000 0.976 88 Y HN 0.286 nan 8.280 nan 0.000 0.505 89 D N -0.748 119.753 120.400 0.167 0.000 2.218 89 D HA -0.157 4.482 4.640 -0.002 0.000 0.204 89 D C 2.391 178.696 176.300 0.007 0.000 0.976 89 D CA 1.486 55.530 54.000 0.074 0.000 0.853 89 D CB -0.425 40.446 40.800 0.119 0.000 0.939 89 D HN 0.502 nan 8.370 nan 0.000 0.481 90 S N -0.483 115.234 115.700 0.029 0.000 2.481 90 S HA -0.028 4.440 4.470 -0.002 0.000 0.231 90 S C 1.036 175.663 174.600 0.046 0.000 0.996 90 S CA 0.009 58.231 58.200 0.037 0.000 0.942 90 S CB -0.214 63.015 63.200 0.049 0.000 0.768 90 S HN 0.110 nan 8.310 nan 0.000 0.520 91 L N 3.092 124.313 121.223 -0.002 0.000 2.399 91 L HA 0.347 4.686 4.340 -0.002 0.000 0.266 91 L C 0.591 177.416 176.870 -0.076 0.000 1.114 91 L CA -0.914 53.928 54.840 0.005 0.000 0.804 91 L CB 0.487 42.521 42.059 -0.041 0.000 1.146 91 L HN 0.387 nan 8.230 nan 0.000 0.451 92 D N 1.423 121.788 120.400 -0.059 0.000 2.371 92 D HA 0.036 4.675 4.640 -0.002 0.000 0.242 92 D C 0.777 176.982 176.300 -0.159 0.000 1.218 92 D CA -0.106 53.835 54.000 -0.098 0.000 0.945 92 D CB 1.348 42.084 40.800 -0.106 0.000 1.137 92 D HN 0.580 nan 8.370 nan 0.000 0.464 93 A N 0.839 123.584 122.820 -0.125 0.000 1.972 93 A HA -0.087 4.231 4.320 -0.002 0.000 0.219 93 A C 2.348 179.849 177.584 -0.139 0.000 1.169 93 A CA 1.273 53.248 52.037 -0.103 0.000 0.635 93 A CB -0.741 18.246 19.000 -0.021 0.000 0.810 93 A HN 0.443 nan 8.150 nan 0.000 0.446 94 V N -0.082 119.685 119.914 -0.245 0.000 2.270 94 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 94 V C 2.576 178.336 176.094 -0.556 0.000 1.043 94 V CA 2.150 64.136 62.300 -0.522 0.000 1.014 94 V CB -0.795 30.577 31.823 -0.752 0.000 0.645 94 V HN 0.525 nan 8.190 nan 0.000 0.447 95 R N -0.305 119.930 120.500 -0.441 0.000 2.115 95 R HA -0.089 4.249 4.340 -0.002 0.000 0.230 95 R C 2.512 178.653 176.300 -0.264 0.000 1.111 95 R CA 1.088 56.951 56.100 -0.395 0.000 0.976 95 R CB -0.330 29.841 30.300 -0.214 0.000 0.870 95 R HN 0.472 nan 8.270 nan 0.000 0.445 96 R N 0.385 120.747 120.500 -0.230 0.000 2.091 96 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 96 R C 2.326 178.617 176.300 -0.015 0.000 1.136 96 R CA 1.545 57.525 56.100 -0.200 0.000 0.959 96 R CB -0.361 29.703 30.300 -0.393 0.000 0.856 96 R HN 0.213 nan 8.270 nan 0.000 0.437 97 A N 1.083 123.853 122.820 -0.084 0.000 1.902 97 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 97 A C 2.370 179.881 177.584 -0.122 0.000 1.181 97 A CA 1.629 53.651 52.037 -0.025 0.000 0.623 97 A CB -0.650 18.437 19.000 0.145 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.443 98 A N -0.045 122.562 122.820 -0.355 0.000 1.908 98 A HA 0.090 4.408 4.320 -0.002 0.000 0.218 98 A C 2.502 179.914 177.584 -0.287 0.000 1.181 98 A CA 2.272 53.964 52.037 -0.575 0.000 0.627 98 A CB -1.026 17.097 19.000 -1.460 0.000 0.818 98 A HN 1.085 nan 8.150 nan 0.000 0.445 99 A N -0.122 122.683 122.820 -0.025 0.000 1.877 99 A HA -0.090 4.228 4.320 -0.002 0.000 0.216 99 A C 2.112 179.781 177.584 0.141 0.000 1.186 99 A CA 1.590 53.795 52.037 0.280 0.000 0.620 99 A CB -0.615 18.629 19.000 0.407 0.000 0.822 99 A HN 0.504 nan 8.150 nan 0.000 0.443 100 I N -0.029 120.611 120.570 0.115 0.000 2.226 100 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 100 I C 2.491 178.646 176.117 0.064 0.000 1.100 100 I CA 1.253 62.593 61.300 0.068 0.000 1.374 100 I CB -0.458 37.562 38.000 0.033 0.000 1.057 100 I HN 0.407 nan 8.210 nan 0.000 0.413 101 N N 1.358 120.074 118.700 0.026 0.000 2.036 101 N HA -0.219 4.519 4.740 -0.002 0.000 0.195 101 N C 1.964 177.536 175.510 0.103 0.000 1.037 101 N CA 1.896 54.977 53.050 0.052 0.000 0.855 101 N CB -0.132 38.378 38.487 0.038 0.000 1.033 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N 0.038 119.646 119.600 0.012 0.000 2.080 102 M HA -0.150 4.329 4.480 -0.002 0.000 0.260 102 M C 2.249 178.482 176.300 -0.111 0.000 1.068 102 M CA 1.194 56.396 55.300 -0.164 0.000 1.109 102 M CB -0.252 32.138 32.600 -0.349 0.000 1.342 102 M HN -0.025 nan 8.290 nan 0.000 0.405 103 V N -0.216 119.679 119.914 -0.031 0.000 2.358 103 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 103 V C 2.098 178.218 176.094 0.045 0.000 1.047 103 V CA 1.765 64.056 62.300 -0.015 0.000 1.035 103 V CB -0.781 31.034 31.823 -0.013 0.000 0.658 103 V HN 0.347 nan 8.190 nan 0.000 0.452 104 F N 0.639 120.570 119.950 -0.031 0.000 2.126 104 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 104 F C 2.593 178.410 175.800 0.029 0.000 1.096 104 F CA 2.475 60.480 58.000 0.008 0.000 1.255 104 F CB -0.154 38.870 39.000 0.039 0.000 0.997 104 F HN 0.133 nan 8.300 nan 0.000 0.479 105 Q N -0.617 119.344 119.800 0.268 0.000 2.096 105 Q HA -0.128 4.210 4.340 -0.002 0.000 0.197 105 Q C 1.837 177.890 176.000 0.088 0.000 0.964 105 Q CA 1.581 57.511 55.803 0.211 0.000 0.838 105 Q CB 0.035 28.925 28.738 0.255 0.000 0.906 105 Q HN 0.480 nan 8.270 nan 0.000 0.444 106 M N -0.941 118.668 119.600 0.016 0.000 2.331 106 M HA 0.252 4.730 4.480 -0.002 0.000 0.266 106 M C 0.475 176.767 176.300 -0.013 0.000 1.055 106 M CA 0.457 55.761 55.300 0.007 0.000 1.048 106 M CB 1.693 34.264 32.600 -0.050 0.000 1.460 106 M HN 0.283 nan 8.290 nan 0.000 0.519 107 G N 1.077 109.851 108.800 -0.043 0.000 2.846 107 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.660 107 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.660 107 G C 0.011 174.887 174.900 -0.039 0.000 1.464 107 G CA -0.189 44.879 45.100 -0.054 0.000 0.891 107 G HN 0.459 nan 8.290 nan 0.000 0.552 108 E N -0.425 119.752 120.200 -0.038 0.000 2.153 108 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 108 E C 2.839 179.438 176.600 -0.002 0.000 0.988 108 E CA 2.021 58.407 56.400 -0.024 0.000 0.811 108 E CB -0.160 29.523 29.700 -0.028 0.000 0.746 108 E HN 0.811 nan 8.360 nan 0.000 0.466 109 T N -2.030 112.523 114.554 -0.002 0.000 2.821 109 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 109 T C 2.048 176.774 174.700 0.043 0.000 1.046 109 T CA 1.081 63.190 62.100 0.014 0.000 1.139 109 T CB -0.506 68.364 68.868 0.004 0.000 0.871 109 T HN 0.186 nan 8.240 nan 0.000 0.454 110 G N 0.767 109.596 108.800 0.047 0.000 2.422 110 G HA2 -0.059 3.899 3.960 -0.002 0.000 0.218 110 G HA3 -0.059 3.899 3.960 -0.002 0.000 0.218 110 G C 1.572 176.576 174.900 0.173 0.000 1.140 110 G CA 0.755 45.914 45.100 0.098 0.000 0.775 110 G HN 0.499 nan 8.290 nan 0.000 0.545 111 V N 1.297 121.266 119.914 0.091 0.000 3.041 111 V HA 0.038 4.157 4.120 -0.002 0.000 0.260 111 V C 3.125 179.339 176.094 0.201 0.000 1.105 111 V CA 1.248 63.617 62.300 0.115 0.000 1.125 111 V CB -0.234 31.566 31.823 -0.039 0.000 0.730 111 V HN 0.447 nan 8.190 nan 0.000 0.479 112 A N 0.898 123.791 122.820 0.122 0.000 1.978 112 A HA -0.122 4.197 4.320 -0.002 0.000 0.220 112 A C 2.310 179.937 177.584 0.071 0.000 1.170 112 A CA 1.808 53.892 52.037 0.079 0.000 0.636 112 A CB -0.860 18.165 19.000 0.042 0.000 0.810 112 A HN 0.543 nan 8.150 nan 0.000 0.448 113 G N -2.342 106.502 108.800 0.072 0.000 2.679 113 G HA2 0.059 4.018 3.960 -0.002 0.000 0.212 113 G HA3 0.059 4.018 3.960 -0.002 0.000 0.212 113 G C 0.769 175.555 174.900 -0.191 0.000 1.137 113 G CA 0.348 45.402 45.100 -0.078 0.000 0.787 113 G HN 0.447 nan 8.290 nan 0.000 0.534 114 F N 1.183 121.122 119.950 -0.018 0.000 2.645 114 F HA 0.181 4.707 4.527 -0.002 0.000 0.300 114 F C 2.319 178.100 175.800 -0.033 0.000 1.115 114 F CA 0.027 58.011 58.000 -0.027 0.000 1.355 114 F CB 0.001 38.964 39.000 -0.060 0.000 1.026 114 F HN -0.040 nan 8.300 nan 0.000 0.536 115 T N -0.230 114.370 114.554 0.077 0.000 2.649 115 T HA -0.268 4.080 4.350 -0.002 0.000 0.268 115 T C 1.916 176.632 174.700 0.026 0.000 1.036 115 T CA 1.881 64.006 62.100 0.041 0.000 1.157 115 T CB -0.196 68.680 68.868 0.013 0.000 0.861 115 T HN 0.266 nan 8.240 nan 0.000 0.445 116 N N 0.801 119.507 118.700 0.010 0.000 2.188 116 N HA -0.009 4.730 4.740 -0.002 0.000 0.184 116 N C 2.194 177.713 175.510 0.014 0.000 1.018 116 N CA 0.977 54.027 53.050 0.001 0.000 0.858 116 N CB -0.447 38.031 38.487 -0.016 0.000 0.989 116 N HN 0.325 nan 8.380 nan 0.000 0.426 117 S N 1.033 116.766 115.700 0.055 0.000 2.368 117 S HA -0.008 4.461 4.470 -0.002 0.000 0.224 117 S C 1.983 176.578 174.600 -0.009 0.000 1.029 117 S CA 0.539 58.775 58.200 0.059 0.000 0.988 117 S CB -0.185 63.127 63.200 0.187 0.000 0.838 117 S HN 0.106 nan 8.310 nan 0.000 0.462 118 L N 1.668 122.895 121.223 0.007 0.000 2.083 118 L HA -0.010 4.329 4.340 -0.002 0.000 0.209 118 L C 2.480 179.337 176.870 -0.022 0.000 1.083 118 L CA 1.521 56.349 54.840 -0.021 0.000 0.752 118 L CB -0.644 41.423 42.059 0.013 0.000 0.899 118 L HN 0.218 nan 8.230 nan 0.000 0.433 119 R N -0.650 119.840 120.500 -0.016 0.000 2.083 119 R HA -0.184 4.154 4.340 -0.002 0.000 0.237 119 R C 2.272 178.537 176.300 -0.059 0.000 1.137 119 R CA 1.714 57.796 56.100 -0.030 0.000 0.951 119 R CB -0.199 30.086 30.300 -0.024 0.000 0.851 119 R HN 0.278 nan 8.270 nan 0.000 0.434 120 M N 0.438 120.002 119.600 -0.060 0.000 2.159 120 M HA -0.181 4.297 4.480 -0.002 0.000 0.263 120 M C 2.247 178.461 176.300 -0.142 0.000 1.063 120 M CA 1.506 56.751 55.300 -0.092 0.000 1.110 120 M CB -0.221 32.346 32.600 -0.055 0.000 1.374 120 M HN 0.216 nan 8.290 nan 0.000 0.411 121 L N -0.313 120.859 121.223 -0.085 0.000 2.017 121 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 121 L C 2.646 179.467 176.870 -0.082 0.000 1.073 121 L CA 1.482 56.309 54.840 -0.022 0.000 0.745 121 L CB -0.693 41.366 42.059 -0.000 0.000 0.894 121 L HN 0.395 nan 8.230 nan 0.000 0.432 122 Q N -0.094 119.669 119.800 -0.062 0.000 2.170 122 Q HA -0.246 4.093 4.340 -0.002 0.000 0.203 122 Q C 2.112 178.031 176.000 -0.134 0.000 0.976 122 Q CA 1.430 57.200 55.803 -0.055 0.000 0.858 122 Q CB 0.087 28.809 28.738 -0.026 0.000 0.907 122 Q HN 0.519 nan 8.270 nan 0.000 0.433 123 Q N -0.070 119.618 119.800 -0.187 0.000 2.472 123 Q HA -0.041 4.298 4.340 -0.002 0.000 0.208 123 Q C -0.292 175.466 176.000 -0.404 0.000 0.958 123 Q CA 0.454 56.120 55.803 -0.228 0.000 0.932 123 Q CB 0.319 28.948 28.738 -0.182 0.000 1.007 123 Q HN 0.220 nan 8.270 nan 0.000 0.508 124 K N 0.263 120.243 120.400 -0.699 0.000 3.069 124 K HA -0.207 4.112 4.320 -0.002 0.000 0.267 124 K C -0.730 175.087 176.600 -1.304 0.000 1.082 124 K CA 0.535 55.913 56.287 -1.516 0.000 0.782 124 K CB -1.294 30.638 32.500 -0.947 0.000 1.230 124 K HN 0.271 nan 8.250 nan 0.000 0.488 125 R N 0.286 120.343 120.500 -0.738 0.000 3.235 125 R HA 0.076 4.415 4.340 -0.002 0.000 0.232 125 R C 0.681 176.860 176.300 -0.202 0.000 1.475 125 R CA -0.230 55.637 56.100 -0.388 0.000 1.405 125 R CB -0.197 29.977 30.300 -0.209 0.000 1.266 125 R HN 0.306 nan 8.270 nan 0.000 0.650 126 W N 0.556 121.862 121.300 0.010 0.000 2.358 126 W HA -0.147 4.513 4.660 0.001 0.000 0.303 126 W C 1.260 177.797 176.519 0.030 0.000 1.208 126 W CA 0.309 57.669 57.345 0.025 0.000 1.274 126 W CB 0.086 29.567 29.460 0.035 0.000 1.138 126 W HN 0.385 nan 8.180 nan 0.000 0.515 127 D N 0.184 120.724 120.400 0.233 0.000 2.117 127 D HA -0.142 4.497 4.640 -0.002 0.000 0.198 127 D C 1.810 178.167 176.300 0.095 0.000 0.982 127 D CA 1.386 55.473 54.000 0.144 0.000 0.828 127 D CB -0.395 40.466 40.800 0.101 0.000 0.967 127 D HN 0.220 nan 8.370 nan 0.000 0.464 128 E N 0.531 120.767 120.200 0.059 0.000 2.051 128 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 128 E C 2.122 178.747 176.600 0.042 0.000 0.991 128 E CA 1.029 57.447 56.400 0.029 0.000 0.799 128 E CB -0.117 29.578 29.700 -0.007 0.000 0.748 128 E HN 0.202 nan 8.360 nan 0.000 0.449 129 A N 1.677 124.532 122.820 0.058 0.000 1.892 129 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 129 A C 2.433 180.079 177.584 0.104 0.000 1.188 129 A CA 2.105 54.184 52.037 0.069 0.000 0.631 129 A CB -0.904 18.155 19.000 0.098 0.000 0.822 129 A HN 0.318 nan 8.150 nan 0.000 0.447 130 A N -0.760 122.147 122.820 0.145 0.000 1.883 130 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 130 A C 2.264 179.907 177.584 0.100 0.000 1.186 130 A CA 1.914 54.045 52.037 0.157 0.000 0.624 130 A CB -1.051 18.046 19.000 0.161 0.000 0.822 130 A HN 0.448 nan 8.150 nan 0.000 0.444 131 V N 1.099 121.049 119.914 0.060 0.000 2.287 131 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 131 V C 2.500 178.602 176.094 0.013 0.000 1.053 131 V CA 2.228 64.535 62.300 0.012 0.000 1.027 131 V CB -0.966 30.861 31.823 0.006 0.000 0.646 131 V HN 0.740 nan 8.190 nan 0.000 0.447 132 N N 0.036 118.761 118.700 0.043 0.000 2.166 132 N HA -0.143 4.596 4.740 -0.002 0.000 0.186 132 N C 1.888 177.474 175.510 0.127 0.000 1.019 132 N CA 1.377 54.459 53.050 0.054 0.000 0.856 132 N CB -0.070 38.445 38.487 0.046 0.000 0.993 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.696 122.043 121.223 0.206 0.000 2.131 133 L HA -0.116 4.222 4.340 -0.002 0.000 0.210 133 L C 2.388 179.526 176.870 0.447 0.000 1.092 133 L CA 1.142 56.240 54.840 0.430 0.000 0.759 133 L CB -0.305 42.019 42.059 0.442 0.000 0.903 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 A N -0.679 122.217 122.820 0.126 0.000 2.167 134 A HA -0.057 4.262 4.320 -0.002 0.000 0.214 134 A C 1.264 178.747 177.584 -0.170 0.000 1.151 134 A CA 0.473 52.373 52.037 -0.229 0.000 0.735 134 A CB -0.204 18.390 19.000 -0.677 0.000 0.802 134 A HN 0.237 nan 8.150 nan 0.000 0.467 135 K N 1.858 122.251 120.400 -0.013 0.000 2.502 135 K HA 0.233 4.552 4.320 -0.002 0.000 0.244 135 K C -0.611 176.014 176.600 0.042 0.000 1.249 135 K CA 0.194 56.475 56.287 -0.010 0.000 1.193 135 K CB -0.155 32.330 32.500 -0.025 0.000 1.674 135 K HN 0.491 nan 8.250 nan 0.000 0.302 136 S N -1.287 114.494 115.700 0.135 0.000 2.550 136 S HA 0.277 4.745 4.470 -0.002 0.000 0.270 136 S C 0.535 175.286 174.600 0.251 0.000 1.145 136 S CA -1.162 57.151 58.200 0.189 0.000 0.852 136 S CB 2.031 65.486 63.200 0.425 0.000 1.119 136 S HN 0.449 nan 8.310 nan 0.000 0.465 137 R N 0.068 120.693 120.500 0.207 0.000 2.096 137 R HA -0.157 4.182 4.340 -0.002 0.000 0.240 137 R C 1.878 178.361 176.300 0.305 0.000 1.139 137 R CA 2.319 58.544 56.100 0.208 0.000 0.952 137 R CB -0.543 29.857 30.300 0.166 0.000 0.854 137 R HN 0.806 nan 8.270 nan 0.000 0.436 138 W N 0.724 122.166 121.300 0.236 0.000 2.290 138 W HA -0.348 4.311 4.660 -0.002 0.000 0.328 138 W C 1.968 178.616 176.519 0.215 0.000 1.272 138 W CA 2.187 59.685 57.345 0.254 0.000 1.262 138 W CB -1.172 28.521 29.460 0.389 0.000 1.151 138 W HN 0.248 nan 8.180 nan 0.000 0.473 139 Y N 1.451 121.714 120.300 -0.062 0.000 2.145 139 Y HA -0.274 4.275 4.550 -0.003 0.000 0.286 139 Y C 2.272 178.070 175.900 -0.170 0.000 1.145 139 Y CA 2.789 60.691 58.100 -0.330 0.000 1.148 139 Y CB -0.993 37.380 38.460 -0.146 0.000 0.981 139 Y HN 0.048 nan 8.280 nan 0.000 0.507 140 N N -0.552 118.218 118.700 0.117 0.000 2.166 140 N HA -0.182 4.557 4.740 -0.002 0.000 0.186 140 N C 1.629 177.106 175.510 -0.055 0.000 1.019 140 N CA 1.508 54.589 53.050 0.052 0.000 0.856 140 N CB -0.075 38.483 38.487 0.118 0.000 0.993 140 N HN 0.398 nan 8.380 nan 0.000 0.426 141 Q N -0.626 119.155 119.800 -0.030 0.000 2.250 141 Q HA 0.062 4.401 4.340 -0.002 0.000 0.200 141 Q C 0.438 176.389 176.000 -0.083 0.000 0.941 141 Q CA 0.992 56.779 55.803 -0.026 0.000 0.872 141 Q CB 0.150 28.914 28.738 0.043 0.000 0.965 141 Q HN 0.429 nan 8.270 nan 0.000 0.480 142 T N -1.673 112.780 114.554 -0.168 0.000 3.504 142 T HA 0.289 4.637 4.350 -0.002 0.000 0.286 142 T C -2.294 172.147 174.700 -0.431 0.000 1.530 142 T CA -1.560 60.411 62.100 -0.214 0.000 1.652 142 T CB 1.331 70.147 68.868 -0.087 0.000 0.895 142 T HN -0.110 nan 8.240 nan 0.000 0.674 143 P HA -0.058 nan 4.420 nan 0.000 0.217 143 P C 1.141 178.119 177.300 -0.535 0.000 1.151 143 P CA 0.985 63.603 63.100 -0.803 0.000 0.828 143 P CB 0.243 31.526 31.700 -0.694 0.000 0.788 144 N N 0.018 118.530 118.700 -0.314 0.000 2.106 144 N HA -0.134 4.605 4.740 -0.002 0.000 0.188 144 N C 2.010 177.411 175.510 -0.182 0.000 1.029 144 N CA 0.985 53.910 53.050 -0.209 0.000 0.848 144 N CB -0.877 37.525 38.487 -0.142 0.000 1.007 144 N HN 0.166 nan 8.380 nan 0.000 0.423 145 R N 0.793 121.200 120.500 -0.155 0.000 2.073 145 R HA -0.013 4.326 4.340 -0.002 0.000 0.234 145 R C 1.976 178.227 176.300 -0.081 0.000 1.134 145 R CA 1.433 57.498 56.100 -0.059 0.000 0.952 145 R CB -0.270 30.055 30.300 0.041 0.000 0.850 145 R HN 0.174 nan 8.270 nan 0.000 0.433 146 A N 1.357 123.957 122.820 -0.366 0.000 1.908 146 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 146 A C 2.027 179.491 177.584 -0.200 0.000 1.181 146 A CA 1.773 53.405 52.037 -0.676 0.000 0.627 146 A CB -0.415 17.769 19.000 -1.359 0.000 0.818 146 A HN 0.382 nan 8.150 nan 0.000 0.445 147 K N -0.743 119.566 120.400 -0.152 0.000 2.063 147 K HA -0.147 4.171 4.320 -0.002 0.000 0.208 147 K C 2.351 178.961 176.600 0.016 0.000 1.048 147 K CA 1.527 57.818 56.287 0.008 0.000 0.928 147 K CB -0.195 32.289 32.500 -0.026 0.000 0.713 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.342 120.815 120.500 -0.045 0.000 2.073 148 R HA -0.098 4.240 4.340 -0.002 0.000 0.234 148 R C 2.333 178.714 176.300 0.135 0.000 1.134 148 R CA 1.317 57.361 56.100 -0.093 0.000 0.952 148 R CB -0.428 29.651 30.300 -0.369 0.000 0.850 148 R HN 0.021 nan 8.270 nan 0.000 0.433 149 V N 1.391 121.454 119.914 0.248 0.000 2.358 149 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 149 V C 2.282 178.557 176.094 0.301 0.000 1.047 149 V CA 1.649 64.138 62.300 0.316 0.000 1.035 149 V CB -0.375 31.765 31.823 0.529 0.000 0.658 149 V HN 0.270 nan 8.190 nan 0.000 0.452 150 I N -0.028 120.774 120.570 0.388 0.000 2.226 150 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 150 I C 2.566 178.833 176.117 0.250 0.000 1.100 150 I CA 1.852 63.395 61.300 0.406 0.000 1.374 150 I CB -0.642 37.556 38.000 0.329 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N 0.163 114.805 114.554 0.146 0.000 2.759 151 T HA -0.179 4.170 4.350 -0.002 0.000 0.269 151 T C 1.868 176.576 174.700 0.014 0.000 1.042 151 T CA 2.070 64.214 62.100 0.073 0.000 1.140 151 T CB -0.352 68.540 68.868 0.040 0.000 0.864 151 T HN 0.414 nan 8.240 nan 0.000 0.455 152 T N 1.620 116.167 114.554 -0.011 0.000 2.708 152 T HA -0.040 4.309 4.350 -0.002 0.000 0.266 152 T C 1.582 176.110 174.700 -0.286 0.000 1.037 152 T CA 1.005 62.986 62.100 -0.198 0.000 1.146 152 T CB -0.512 68.207 68.868 -0.248 0.000 0.865 152 T HN 0.262 nan 8.240 nan 0.000 0.435 153 F N 1.360 121.244 119.950 -0.111 0.000 2.171 153 F HA 0.045 4.571 4.527 -0.001 0.000 0.300 153 F C 2.587 178.253 175.800 -0.223 0.000 1.090 153 F CA 0.706 58.616 58.000 -0.149 0.000 1.293 153 F CB -0.438 38.583 39.000 0.035 0.000 1.013 153 F HN -0.003 nan 8.300 nan 0.000 0.486 154 R N -0.066 120.495 120.500 0.101 0.000 2.075 154 R HA -0.135 4.204 4.340 -0.002 0.000 0.232 154 R C 2.049 178.269 176.300 -0.134 0.000 1.126 154 R CA 2.035 58.178 56.100 0.071 0.000 0.963 154 R CB -0.331 30.036 30.300 0.112 0.000 0.858 154 R HN 0.416 nan 8.270 nan 0.000 0.435 155 T N -4.668 109.769 114.554 -0.195 0.000 3.000 155 T HA 0.207 4.555 4.350 -0.002 0.000 0.248 155 T C 1.264 175.759 174.700 -0.342 0.000 1.034 155 T CA 0.484 62.454 62.100 -0.217 0.000 1.060 155 T CB 0.643 69.439 68.868 -0.120 0.000 0.983 155 T HN 0.365 nan 8.240 nan 0.000 0.482 156 G N 2.024 110.555 108.800 -0.448 0.000 2.179 156 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.257 156 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.257 156 G C 0.211 174.857 174.900 -0.423 0.000 1.010 156 G CA 0.784 45.593 45.100 -0.486 0.000 0.736 156 G HN 1.261 nan 8.290 nan 0.000 0.513 157 T N -4.473 109.857 114.554 -0.374 0.000 2.926 157 T HA 0.587 4.935 4.350 -0.002 0.000 0.289 157 T C 0.396 174.898 174.700 -0.330 0.000 1.054 157 T CA -0.632 61.287 62.100 -0.302 0.000 1.015 157 T CB 1.438 70.243 68.868 -0.105 0.000 1.167 157 T HN 0.302 nan 8.240 nan 0.000 0.526 158 W N 0.364 121.663 121.300 -0.003 0.000 3.305 158 W HA 0.252 4.909 4.660 -0.005 0.000 0.392 158 W C 0.806 177.383 176.519 0.096 0.000 1.121 158 W CA -0.617 56.762 57.345 0.056 0.000 1.909 158 W CB 0.019 29.493 29.460 0.023 0.000 1.065 158 W HN 0.750 nan 8.180 nan 0.000 0.714 159 D N 0.967 121.490 120.400 0.204 0.000 2.133 159 D HA -0.229 4.410 4.640 -0.002 0.000 0.195 159 D C 2.242 178.609 176.300 0.113 0.000 0.997 159 D CA 1.822 55.900 54.000 0.130 0.000 0.840 159 D CB -0.506 40.329 40.800 0.058 0.000 0.947 159 D HN 0.181 nan 8.370 nan 0.000 0.452 160 A N -0.807 122.078 122.820 0.109 0.000 2.172 160 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 160 A C 1.063 178.520 177.584 -0.212 0.000 1.154 160 A CA 0.761 52.762 52.037 -0.060 0.000 0.701 160 A CB -0.479 18.443 19.000 -0.130 0.000 0.789 160 A HN 0.299 nan 8.150 nan 0.000 0.465 161 Y N -0.694 119.679 120.300 0.121 0.000 2.531 161 Y HA 0.269 4.817 4.550 -0.003 0.000 0.249 161 Y C 0.462 176.389 175.900 0.046 0.000 1.168 161 Y CA -0.303 57.851 58.100 0.090 0.000 1.226 161 Y CB 0.178 38.716 38.460 0.131 0.000 1.177 161 Y HN 0.179 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.491 120.400 0.152 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.531 32.500 0.051 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543