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 1p36_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALV DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.716 176.300 -0.973 0.000 1.140 1 M CA 0.000 54.746 55.300 -0.923 0.000 0.988 1 M CB 0.000 31.751 32.600 -1.415 0.000 1.302 2 N N 2.082 120.277 118.700 -0.842 0.000 3.116 2 N HA 0.438 5.177 4.740 -0.001 0.000 0.244 2 N C -0.141 175.195 175.510 -0.291 0.000 1.485 2 N CA -0.708 52.115 53.050 -0.377 0.000 0.884 2 N CB 0.237 38.678 38.487 -0.078 0.000 1.415 2 N HN 0.540 nan 8.380 nan 0.000 0.524 3 I N -0.143 120.375 120.570 -0.087 0.000 2.194 3 I HA -0.077 4.092 4.170 -0.001 0.000 0.246 3 I C 1.153 177.108 176.117 -0.268 0.000 1.093 3 I CA 1.539 62.730 61.300 -0.181 0.000 1.355 3 I CB -0.514 37.331 38.000 -0.258 0.000 1.046 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 0.922 120.794 119.950 -0.130 0.000 2.102 4 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 4 F C 2.519 178.366 175.800 0.077 0.000 1.105 4 F CA 1.885 59.860 58.000 -0.042 0.000 1.239 4 F CB -0.760 38.189 39.000 -0.085 0.000 0.991 4 F HN 0.106 nan 8.300 nan 0.000 0.474 5 E N -0.148 120.110 120.200 0.097 0.000 2.110 5 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 5 E C 2.185 178.726 176.600 -0.099 0.000 0.988 5 E CA 1.266 57.652 56.400 -0.023 0.000 0.804 5 E CB -0.281 29.325 29.700 -0.156 0.000 0.745 5 E HN 0.445 nan 8.360 nan 0.000 0.458 6 M N 0.671 120.126 119.600 -0.241 0.000 2.077 6 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 6 M C 2.126 178.351 176.300 -0.124 0.000 1.070 6 M CA 1.510 56.590 55.300 -0.367 0.000 1.125 6 M CB 0.011 32.332 32.600 -0.465 0.000 1.339 6 M HN 0.115 nan 8.290 nan 0.000 0.409 7 L N -0.138 121.032 121.223 -0.089 0.000 2.141 7 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 7 L C 2.607 179.417 176.870 -0.099 0.000 1.094 7 L CA 0.932 55.713 54.840 -0.099 0.000 0.763 7 L CB -0.579 41.343 42.059 -0.228 0.000 0.908 7 L HN 0.335 nan 8.230 nan 0.000 0.437 8 R N 0.860 121.338 120.500 -0.036 0.000 2.096 8 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 8 R C 1.976 178.244 176.300 -0.054 0.000 1.127 8 R CA 1.636 57.658 56.100 -0.130 0.000 0.968 8 R CB -0.504 29.782 30.300 -0.025 0.000 0.861 8 R HN 0.293 nan 8.270 nan 0.000 0.440 9 I N 0.339 120.922 120.570 0.021 0.000 2.286 9 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 9 I C 1.313 177.475 176.117 0.076 0.000 1.104 9 I CA 1.392 62.733 61.300 0.068 0.000 1.397 9 I CB -0.276 37.832 38.000 0.179 0.000 1.072 9 I HN 0.173 nan 8.210 nan 0.000 0.417 10 D N 0.478 120.945 120.400 0.113 0.000 2.183 10 D HA -0.123 4.516 4.640 -0.001 0.000 0.203 10 D C 1.946 178.291 176.300 0.075 0.000 0.969 10 D CA 1.059 55.129 54.000 0.117 0.000 0.842 10 D CB -0.008 40.895 40.800 0.171 0.000 0.957 10 D HN 0.325 nan 8.370 nan 0.000 0.484 11 E N -0.161 120.056 120.200 0.028 0.000 2.447 11 E HA 0.243 4.592 4.350 -0.001 0.000 0.204 11 E C 1.298 177.908 176.600 0.017 0.000 0.977 11 E CA 0.329 56.764 56.400 0.059 0.000 0.950 11 E CB 0.975 30.704 29.700 0.049 0.000 0.975 11 E HN 0.171 nan 8.360 nan 0.000 0.496 12 G N 1.724 110.499 108.800 -0.041 0.000 2.750 12 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.228 12 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.228 12 G C -0.872 173.972 174.900 -0.093 0.000 1.367 12 G CA -0.091 44.967 45.100 -0.070 0.000 0.871 12 G HN 0.191 nan 8.290 nan 0.000 0.560 13 L N -0.205 120.958 121.223 -0.100 0.000 2.482 13 L HA 0.855 5.194 4.340 -0.001 0.000 0.269 13 L C -0.234 176.581 176.870 -0.092 0.000 0.967 13 L CA -0.599 54.194 54.840 -0.078 0.000 0.851 13 L CB 1.706 43.726 42.059 -0.065 0.000 1.242 13 L HN 0.818 nan 8.230 nan 0.000 0.404 14 R N 5.449 125.911 120.500 -0.063 0.000 2.538 14 R HA 0.485 4.824 4.340 -0.001 0.000 0.292 14 R C -0.009 176.327 176.300 0.060 0.000 1.008 14 R CA -0.710 55.341 56.100 -0.082 0.000 0.896 14 R CB 1.926 32.012 30.300 -0.356 0.000 1.187 14 R HN 0.709 nan 8.270 nan 0.000 0.440 15 L N 1.534 122.783 121.223 0.044 0.000 2.567 15 L HA 0.169 4.508 4.340 -0.001 0.000 0.225 15 L C 0.057 176.979 176.870 0.087 0.000 1.119 15 L CA 0.832 55.712 54.840 0.066 0.000 0.871 15 L CB -0.100 41.980 42.059 0.035 0.000 1.036 15 L HN 0.344 nan 8.230 nan 0.000 0.459 16 K N 0.274 120.742 120.400 0.113 0.000 2.259 16 K HA 0.488 4.807 4.320 -0.001 0.000 0.249 16 K C -0.345 176.384 176.600 0.216 0.000 0.942 16 K CA -0.804 55.556 56.287 0.122 0.000 0.816 16 K CB 2.584 35.137 32.500 0.089 0.000 1.155 16 K HN -0.122 nan 8.250 nan 0.000 0.428 17 I N 3.419 124.083 120.570 0.158 0.000 2.845 17 I HA -0.104 4.065 4.170 -0.001 0.000 0.296 17 I C -0.190 176.090 176.117 0.273 0.000 1.216 17 I CA 0.581 61.977 61.300 0.162 0.000 1.438 17 I CB -0.264 37.760 38.000 0.041 0.000 1.342 17 I HN 0.606 nan 8.210 nan 0.000 0.577 18 Y N 3.974 124.373 120.300 0.165 0.000 2.689 18 Y HA 0.641 5.190 4.550 -0.001 0.000 0.333 18 Y C -1.254 174.756 175.900 0.182 0.000 1.190 18 Y CA -1.566 56.628 58.100 0.156 0.000 1.063 18 Y CB 0.969 39.485 38.460 0.092 0.000 1.294 18 Y HN 0.245 nan 8.280 nan 0.000 0.466 19 K N 2.130 122.615 120.400 0.142 0.000 2.185 19 K HA 0.223 4.542 4.320 -0.001 0.000 0.269 19 K C -0.885 175.727 176.600 0.020 0.000 0.987 19 K CA -0.862 55.390 56.287 -0.058 0.000 0.865 19 K CB 1.129 33.564 32.500 -0.109 0.000 1.090 19 K HN 0.794 nan 8.250 nan 0.000 0.450 20 D N 0.623 120.967 120.400 -0.094 0.000 2.376 20 D HA -0.080 4.560 4.640 -0.001 0.000 0.268 20 D C 1.119 177.427 176.300 0.013 0.000 1.252 20 D CA -0.138 53.886 54.000 0.040 0.000 1.041 20 D CB -0.040 40.775 40.800 0.025 0.000 1.109 20 D HN 0.559 nan 8.370 nan 0.000 0.552 21 T N -3.291 111.287 114.554 0.040 0.000 3.007 21 T HA -0.103 4.246 4.350 -0.001 0.000 0.270 21 T C 1.036 175.682 174.700 -0.090 0.000 1.107 21 T CA 0.796 62.894 62.100 -0.003 0.000 1.118 21 T CB -0.208 68.679 68.868 0.031 0.000 0.889 21 T HN 0.374 nan 8.240 nan 0.000 0.506 22 E N 0.818 120.909 120.200 -0.181 0.000 2.479 22 E HA 0.254 4.603 4.350 -0.001 0.000 0.193 22 E C 1.563 177.766 176.600 -0.662 0.000 1.049 22 E CA 0.504 56.662 56.400 -0.403 0.000 0.870 22 E CB 0.182 29.579 29.700 -0.504 0.000 0.944 22 E HN 0.735 nan 8.360 nan 0.000 0.492 23 G N 1.118 109.654 108.800 -0.439 0.000 2.141 23 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.242 23 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.242 23 G C -0.102 174.523 174.900 -0.459 0.000 0.982 23 G CA -0.026 44.828 45.100 -0.410 0.000 0.662 23 G HN 0.298 nan 8.290 nan 0.000 0.527 24 Y N -0.402 119.774 120.300 -0.206 0.000 2.323 24 Y HA 0.567 5.116 4.550 -0.001 0.000 0.331 24 Y C 0.996 176.740 175.900 -0.260 0.000 1.092 24 Y CA -1.451 56.501 58.100 -0.246 0.000 1.150 24 Y CB 0.832 39.212 38.460 -0.133 0.000 1.200 24 Y HN 0.177 nan 8.280 nan 0.000 0.472 25 Y N 2.012 122.353 120.300 0.068 0.000 2.620 25 Y HA 0.118 4.667 4.550 -0.001 0.000 0.330 25 Y C 0.590 176.405 175.900 -0.142 0.000 1.186 25 Y CA 0.440 58.503 58.100 -0.062 0.000 1.467 25 Y CB 0.495 38.943 38.460 -0.021 0.000 1.262 25 Y HN 0.565 nan 8.280 nan 0.000 0.550 26 T N 4.296 118.755 114.554 -0.159 0.000 2.816 26 T HA 0.664 5.013 4.350 -0.001 0.000 0.299 26 T C -1.332 173.206 174.700 -0.272 0.000 1.230 26 T CA -0.734 61.198 62.100 -0.280 0.000 1.007 26 T CB 2.102 70.646 68.868 -0.541 0.000 1.289 26 T HN 0.549 nan 8.240 nan 0.000 0.508 27 I N -0.723 119.863 120.570 0.027 0.000 3.181 27 I HA 0.568 4.738 4.170 -0.001 0.000 0.311 27 I C 0.583 176.896 176.117 0.326 0.000 1.287 27 I CA 0.371 61.819 61.300 0.246 0.000 0.958 27 I CB 1.606 39.713 38.000 0.177 0.000 1.294 27 I HN 0.929 nan 8.210 nan 0.000 0.467 28 G N 3.999 112.973 108.800 0.291 0.000 2.561 28 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.289 28 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.289 28 G C -0.100 174.901 174.900 0.169 0.000 1.169 28 G CA 0.371 45.584 45.100 0.187 0.000 0.980 28 G HN 0.742 nan 8.290 nan 0.000 0.550 29 I N 2.683 123.312 120.570 0.098 0.000 2.318 29 I HA 0.471 4.641 4.170 -0.001 0.000 0.285 29 I C 1.416 177.642 176.117 0.180 0.000 1.127 29 I CA 0.755 62.016 61.300 -0.065 0.000 1.243 29 I CB 0.190 37.809 38.000 -0.634 0.000 1.498 29 I HN 1.771 nan 8.210 nan 0.000 0.535 30 G N 2.890 111.872 108.800 0.304 0.000 2.198 30 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.260 30 G C 0.168 175.241 174.900 0.288 0.000 1.025 30 G CA 0.056 45.386 45.100 0.383 0.000 0.769 30 G HN 0.750 nan 8.290 nan 0.000 0.507 31 H N -0.261 118.906 119.070 0.161 0.000 2.911 31 H HA 0.523 5.078 4.556 -0.001 0.000 0.273 31 H C 0.673 175.999 175.328 -0.003 0.000 1.157 31 H CA -0.854 55.230 56.048 0.060 0.000 1.402 31 H CB 0.361 30.179 29.762 0.093 0.000 1.463 31 H HN 0.338 nan 8.280 nan 0.000 0.475 32 L N 5.628 126.590 121.223 -0.435 0.000 2.513 32 L HA 0.045 4.385 4.340 -0.001 0.000 0.272 32 L C -0.139 176.505 176.870 -0.376 0.000 1.187 32 L CA 0.553 55.206 54.840 -0.312 0.000 0.895 32 L CB 0.220 42.123 42.059 -0.260 0.000 1.147 32 L HN 0.873 nan 8.230 nan 0.000 0.483 33 L N 3.154 124.298 121.223 -0.131 0.000 2.286 33 L HA 0.274 4.613 4.340 -0.001 0.000 0.203 33 L C 0.821 177.661 176.870 -0.049 0.000 1.068 33 L CA 0.722 55.537 54.840 -0.041 0.000 0.811 33 L CB -0.002 42.093 42.059 0.060 0.000 0.989 33 L HN 0.819 nan 8.230 nan 0.000 0.467 34 T N -2.034 112.494 114.554 -0.043 0.000 2.770 34 T HA 0.177 4.527 4.350 -0.001 0.000 0.323 34 T C -0.613 173.998 174.700 -0.149 0.000 1.683 34 T CA -0.630 61.425 62.100 -0.075 0.000 1.024 34 T CB 1.395 70.266 68.868 0.006 0.000 1.557 34 T HN -0.038 nan 8.240 nan 0.000 0.494 35 K N 0.846 121.080 120.400 -0.277 0.000 2.374 35 K HA 0.248 4.567 4.320 -0.001 0.000 0.196 35 K C 0.850 177.375 176.600 -0.125 0.000 1.023 35 K CA -0.105 55.864 56.287 -0.531 0.000 1.103 35 K CB 0.409 32.437 32.500 -0.786 0.000 0.848 35 K HN 0.449 nan 8.250 nan 0.000 0.528 36 S N 1.982 117.672 115.700 -0.017 0.000 2.568 36 S HA 0.064 4.533 4.470 -0.001 0.000 0.282 36 S C -1.686 173.014 174.600 0.167 0.000 1.338 36 S CA -1.236 57.005 58.200 0.068 0.000 1.045 36 S CB 0.626 63.870 63.200 0.072 0.000 0.873 36 S HN 0.035 nan 8.310 nan 0.000 0.516 37 P HA 0.105 nan 4.420 nan 0.000 0.249 37 P C -0.030 177.446 177.300 0.293 0.000 1.229 37 P CA 0.044 63.246 63.100 0.171 0.000 0.788 37 P CB -0.030 31.726 31.700 0.094 0.000 1.072 38 S N 0.797 116.633 115.700 0.228 0.000 2.422 38 S HA 0.152 4.622 4.470 -0.001 0.000 0.283 38 S C 1.109 175.751 174.600 0.069 0.000 1.163 38 S CA -0.675 57.614 58.200 0.148 0.000 1.054 38 S CB -0.058 63.182 63.200 0.067 0.000 0.967 38 S HN -0.124 nan 8.310 nan 0.000 0.499 39 L N 6.122 127.311 121.223 -0.056 0.000 2.131 39 L HA -0.019 4.321 4.340 -0.001 0.000 0.210 39 L C 1.896 178.610 176.870 -0.260 0.000 1.092 39 L CA 1.821 56.390 54.840 -0.451 0.000 0.759 39 L CB -0.833 41.017 42.059 -0.348 0.000 0.903 39 L HN 0.652 nan 8.230 nan 0.000 0.435 40 N N 0.117 118.748 118.700 -0.114 0.000 2.120 40 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 40 N C 1.845 177.315 175.510 -0.066 0.000 1.024 40 N CA 1.524 54.527 53.050 -0.077 0.000 0.852 40 N CB -0.375 38.090 38.487 -0.036 0.000 1.003 40 N HN 0.525 nan 8.380 nan 0.000 0.424 41 A N 0.849 123.643 122.820 -0.044 0.000 1.933 41 A HA 0.013 4.332 4.320 -0.001 0.000 0.218 41 A C 2.346 179.911 177.584 -0.033 0.000 1.175 41 A CA 1.893 53.918 52.037 -0.020 0.000 0.628 41 A CB -0.763 18.244 19.000 0.012 0.000 0.814 41 A HN 0.317 nan 8.150 nan 0.000 0.444 42 A N -0.253 122.521 122.820 -0.078 0.000 1.902 42 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 42 A C 2.096 179.632 177.584 -0.081 0.000 1.181 42 A CA 1.883 53.869 52.037 -0.085 0.000 0.623 42 A CB -0.396 18.447 19.000 -0.262 0.000 0.818 42 A HN 0.529 nan 8.150 nan 0.000 0.443 43 K N -0.391 119.939 120.400 -0.117 0.000 2.097 43 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 43 K C 2.444 179.023 176.600 -0.035 0.000 1.049 43 K CA 1.354 57.596 56.287 -0.073 0.000 0.933 43 K CB -0.200 32.254 32.500 -0.077 0.000 0.717 43 K HN 0.458 nan 8.250 nan 0.000 0.442 44 S N 0.848 116.529 115.700 -0.032 0.000 2.368 44 S HA -0.159 4.310 4.470 -0.001 0.000 0.225 44 S C 1.774 176.373 174.600 -0.003 0.000 1.030 44 S CA 1.165 59.356 58.200 -0.015 0.000 0.999 44 S CB -0.130 63.062 63.200 -0.014 0.000 0.844 44 S HN 0.189 nan 8.310 nan 0.000 0.459 45 E N 0.919 121.121 120.200 0.002 0.000 2.077 45 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 45 E C 2.068 178.692 176.600 0.040 0.000 0.989 45 E CA 0.930 57.345 56.400 0.024 0.000 0.800 45 E CB -0.658 29.061 29.700 0.032 0.000 0.746 45 E HN 0.498 nan 8.360 nan 0.000 0.452 46 L N 1.953 123.195 121.223 0.031 0.000 2.017 46 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 46 L C 1.529 178.405 176.870 0.010 0.000 1.073 46 L CA 1.967 56.825 54.840 0.031 0.000 0.745 46 L CB -0.575 41.496 42.059 0.020 0.000 0.894 46 L HN -0.091 nan 8.230 nan 0.000 0.432 47 D N -0.322 120.080 120.400 0.003 0.000 2.117 47 D HA -0.235 4.404 4.640 -0.001 0.000 0.197 47 D C 2.134 178.434 176.300 0.000 0.000 0.987 47 D CA 1.527 55.526 54.000 -0.001 0.000 0.829 47 D CB -0.119 40.678 40.800 -0.004 0.000 0.961 47 D HN 0.440 nan 8.370 nan 0.000 0.460 48 K N 0.655 121.058 120.400 0.005 0.000 2.097 48 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 48 K C 1.954 178.559 176.600 0.007 0.000 1.049 48 K CA 1.296 57.588 56.287 0.007 0.000 0.933 48 K CB -0.016 32.491 32.500 0.012 0.000 0.717 48 K HN 0.031 nan 8.250 nan 0.000 0.442 49 A N 1.017 123.844 122.820 0.011 0.000 1.930 49 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 49 A C 1.952 179.517 177.584 -0.032 0.000 1.175 49 A CA 1.079 53.112 52.037 -0.007 0.000 0.627 49 A CB -0.285 18.704 19.000 -0.017 0.000 0.815 49 A HN 0.300 nan 8.150 nan 0.000 0.443 50 I N -1.406 119.148 120.570 -0.027 0.000 2.716 50 I HA 0.094 4.264 4.170 -0.001 0.000 0.259 50 I C 1.840 177.950 176.117 -0.012 0.000 1.172 50 I CA 1.383 62.669 61.300 -0.024 0.000 1.478 50 I CB -1.440 36.550 38.000 -0.017 0.000 1.104 50 I HN 0.535 nan 8.210 nan 0.000 0.439 51 G N 2.472 111.268 108.800 -0.007 0.000 2.130 51 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 51 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 51 G C 0.350 175.249 174.900 -0.003 0.000 0.999 51 G CA 0.308 45.406 45.100 -0.004 0.000 0.686 51 G HN 0.589 nan 8.290 nan 0.000 0.515 52 R N -1.792 118.706 120.500 -0.003 0.000 2.716 52 R HA 0.563 4.902 4.340 -0.001 0.000 0.271 52 R C -1.258 175.040 176.300 -0.003 0.000 1.028 52 R CA -1.107 54.991 56.100 -0.003 0.000 0.883 52 R CB 0.380 30.679 30.300 -0.002 0.000 1.250 52 R HN 0.010 nan 8.270 nan 0.000 0.465 53 N N 1.266 119.964 118.700 -0.003 0.000 2.415 53 N HA 0.021 4.760 4.740 -0.001 0.000 0.250 53 N C 0.342 175.850 175.510 -0.003 0.000 1.127 53 N CA 0.305 53.352 53.050 -0.004 0.000 0.945 53 N CB 1.361 39.846 38.487 -0.004 0.000 1.196 53 N HN 0.721 nan 8.380 nan 0.000 0.499 54 T N 0.223 114.775 114.554 -0.004 0.000 3.057 54 T HA 0.051 4.400 4.350 -0.001 0.000 0.254 54 T C 0.812 175.511 174.700 -0.003 0.000 1.094 54 T CA 0.097 62.197 62.100 -0.001 0.000 1.088 54 T CB -0.025 68.844 68.868 0.001 0.000 0.934 54 T HN 0.521 nan 8.240 nan 0.000 0.497 55 N N 0.436 119.132 118.700 -0.008 0.000 2.800 55 N HA -0.163 4.576 4.740 -0.001 0.000 0.250 55 N C 0.982 176.488 175.510 -0.006 0.000 1.078 55 N CA 1.529 54.574 53.050 -0.008 0.000 0.804 55 N CB -1.521 36.963 38.487 -0.006 0.000 1.135 55 N HN 1.032 nan 8.380 nan 0.000 0.565 56 G N -2.769 106.027 108.800 -0.007 0.000 2.162 56 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 56 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 56 G C -0.086 174.828 174.900 0.023 0.000 0.976 56 G CA 0.500 45.600 45.100 -0.000 0.000 0.655 56 G HN 0.747 nan 8.290 nan 0.000 0.533 57 V N 1.873 121.800 119.914 0.022 0.000 2.656 57 V HA 0.789 4.908 4.120 -0.001 0.000 0.307 57 V C 0.504 176.614 176.094 0.026 0.000 1.051 57 V CA -0.408 61.910 62.300 0.031 0.000 0.893 57 V CB 1.858 33.696 31.823 0.024 0.000 0.999 57 V HN 0.688 nan 8.190 nan 0.000 0.426 58 I N 0.910 121.500 120.570 0.033 0.000 3.206 58 I HA 0.872 5.042 4.170 -0.001 0.000 0.313 58 I C 0.249 176.380 176.117 0.024 0.000 1.103 58 I CA -0.680 60.635 61.300 0.025 0.000 0.985 58 I CB 2.494 40.510 38.000 0.026 0.000 1.240 58 I HN 0.640 nan 8.210 nan 0.000 0.464 59 T N -1.349 113.217 114.554 0.019 0.000 2.881 59 T HA 0.294 4.644 4.350 -0.001 0.000 0.278 59 T C 0.757 175.471 174.700 0.023 0.000 0.982 59 T CA -0.499 61.611 62.100 0.018 0.000 0.989 59 T CB 1.830 70.706 68.868 0.013 0.000 1.058 59 T HN 0.889 nan 8.240 nan 0.000 0.529 60 K N 0.110 120.522 120.400 0.020 0.000 2.057 60 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 60 K C 1.500 178.119 176.600 0.032 0.000 1.049 60 K CA 1.801 58.102 56.287 0.024 0.000 0.931 60 K CB -0.348 32.161 32.500 0.015 0.000 0.714 60 K HN 0.602 nan 8.250 nan 0.000 0.440 61 D N 0.766 121.180 120.400 0.024 0.000 2.123 61 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 61 D C 1.700 178.020 176.300 0.033 0.000 0.992 61 D CA 1.271 55.286 54.000 0.025 0.000 0.833 61 D CB -0.045 40.763 40.800 0.014 0.000 0.954 61 D HN 0.368 nan 8.370 nan 0.000 0.455 62 E N 0.272 120.488 120.200 0.026 0.000 2.077 62 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 62 E C 2.088 178.710 176.600 0.036 0.000 0.989 62 E CA 0.952 57.365 56.400 0.022 0.000 0.800 62 E CB -0.048 29.659 29.700 0.011 0.000 0.746 62 E HN 0.204 nan 8.360 nan 0.000 0.452 63 A N 1.419 124.269 122.820 0.050 0.000 1.902 63 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 63 A C 1.905 179.573 177.584 0.140 0.000 1.181 63 A CA 1.566 53.649 52.037 0.077 0.000 0.623 63 A CB -0.418 18.623 19.000 0.067 0.000 0.818 63 A HN 0.169 nan 8.150 nan 0.000 0.443 64 E N -0.457 119.826 120.200 0.137 0.000 2.150 64 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 64 E C 2.070 178.792 176.600 0.203 0.000 0.985 64 E CA 1.148 57.681 56.400 0.221 0.000 0.814 64 E CB -0.113 29.676 29.700 0.148 0.000 0.752 64 E HN 0.698 nan 8.360 nan 0.000 0.466 65 K N 1.410 121.878 120.400 0.114 0.000 2.026 65 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 65 K C 2.074 178.735 176.600 0.102 0.000 1.048 65 K CA 1.069 57.405 56.287 0.081 0.000 0.929 65 K CB -0.106 32.416 32.500 0.036 0.000 0.713 65 K HN 0.122 nan 8.250 nan 0.000 0.439 66 L N 0.302 121.573 121.223 0.081 0.000 2.083 66 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 66 L C 2.532 179.556 176.870 0.256 0.000 1.083 66 L CA 1.236 56.104 54.840 0.047 0.000 0.752 66 L CB -0.516 41.439 42.059 -0.173 0.000 0.899 66 L HN 0.239 nan 8.230 nan 0.000 0.433 67 F N 1.172 121.222 119.950 0.167 0.000 2.102 67 F HA -0.296 4.230 4.527 -0.001 0.000 0.298 67 F C 2.613 178.609 175.800 0.326 0.000 1.105 67 F CA 1.432 59.607 58.000 0.291 0.000 1.239 67 F CB -0.078 39.081 39.000 0.266 0.000 0.991 67 F HN 0.156 nan 8.300 nan 0.000 0.474 68 N N 0.822 119.661 118.700 0.230 0.000 2.104 68 N HA -0.235 4.505 4.740 -0.001 0.000 0.190 68 N C 1.713 177.301 175.510 0.131 0.000 1.024 68 N CA 1.874 55.029 53.050 0.175 0.000 0.853 68 N CB -0.395 38.160 38.487 0.113 0.000 1.008 68 N HN 0.514 nan 8.380 nan 0.000 0.424 69 Q N -0.212 119.666 119.800 0.129 0.000 2.084 69 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 69 Q C 1.251 177.319 176.000 0.113 0.000 0.978 69 Q CA 1.459 57.322 55.803 0.100 0.000 0.844 69 Q CB -0.067 28.721 28.738 0.083 0.000 0.898 69 Q HN 0.423 nan 8.270 nan 0.000 0.426 70 D N -0.111 120.402 120.400 0.189 0.000 2.117 70 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 70 D C 1.994 178.413 176.300 0.199 0.000 0.982 70 D CA 0.886 55.003 54.000 0.194 0.000 0.828 70 D CB -0.145 40.826 40.800 0.286 0.000 0.967 70 D HN 0.054 nan 8.370 nan 0.000 0.464 71 V N 1.170 121.171 119.914 0.145 0.000 2.307 71 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 71 V C 2.163 178.236 176.094 -0.036 0.000 1.045 71 V CA 1.770 64.043 62.300 -0.045 0.000 1.024 71 V CB -0.451 31.016 31.823 -0.593 0.000 0.651 71 V HN 0.082 nan 8.190 nan 0.000 0.449 72 D N 0.430 120.829 120.400 -0.002 0.000 2.123 72 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 72 D C 2.101 178.401 176.300 -0.000 0.000 0.992 72 D CA 1.629 55.635 54.000 0.011 0.000 0.833 72 D CB -0.130 40.696 40.800 0.043 0.000 0.954 72 D HN 0.377 nan 8.370 nan 0.000 0.455 73 A N 0.239 123.067 122.820 0.013 0.000 1.969 73 A HA 0.097 4.416 4.320 -0.001 0.000 0.218 73 A C 2.330 179.900 177.584 -0.024 0.000 1.169 73 A CA 1.966 54.000 52.037 -0.005 0.000 0.635 73 A CB -0.775 18.225 19.000 -0.000 0.000 0.810 73 A HN 0.301 nan 8.150 nan 0.000 0.445 74 A N -0.440 122.378 122.820 -0.004 0.000 1.898 74 A HA 0.024 4.344 4.320 -0.001 0.000 0.216 74 A C 2.202 179.740 177.584 -0.077 0.000 1.181 74 A CA 1.680 53.709 52.037 -0.014 0.000 0.620 74 A CB -0.920 18.126 19.000 0.076 0.000 0.819 74 A HN 0.369 nan 8.150 nan 0.000 0.442 75 V N 0.904 120.765 119.914 -0.090 0.000 2.287 75 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 75 V C 2.716 178.702 176.094 -0.179 0.000 1.053 75 V CA 2.124 64.319 62.300 -0.175 0.000 1.027 75 V CB -0.901 30.858 31.823 -0.107 0.000 0.646 75 V HN 0.508 nan 8.190 nan 0.000 0.447 76 R N 0.725 121.166 120.500 -0.098 0.000 2.091 76 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 76 R C 2.484 178.731 176.300 -0.089 0.000 1.136 76 R CA 1.675 57.728 56.100 -0.078 0.000 0.959 76 R CB -1.479 28.795 30.300 -0.043 0.000 0.856 76 R HN 0.569 nan 8.270 nan 0.000 0.437 77 G N 1.402 110.150 108.800 -0.085 0.000 2.422 77 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.218 77 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.218 77 G C 1.642 176.483 174.900 -0.098 0.000 1.146 77 G CA 0.486 45.540 45.100 -0.077 0.000 0.769 77 G HN 0.214 nan 8.290 nan 0.000 0.547 78 I N 0.346 120.822 120.570 -0.157 0.000 2.202 78 I HA -0.106 4.063 4.170 -0.001 0.000 0.242 78 I C 2.605 178.615 176.117 -0.179 0.000 1.091 78 I CA 0.688 61.869 61.300 -0.198 0.000 1.368 78 I CB -0.156 37.613 38.000 -0.385 0.000 1.058 78 I HN 0.111 nan 8.210 nan 0.000 0.410 79 L N 0.124 121.222 121.223 -0.208 0.000 2.191 79 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 79 L C 2.255 179.089 176.870 -0.059 0.000 1.103 79 L CA 1.228 55.995 54.840 -0.122 0.000 0.769 79 L CB -0.501 41.496 42.059 -0.104 0.000 0.908 79 L HN 0.201 nan 8.230 nan 0.000 0.438 80 R N -0.778 119.687 120.500 -0.059 0.000 2.334 80 R HA 0.083 4.422 4.340 -0.001 0.000 0.216 80 R C 0.588 176.872 176.300 -0.027 0.000 0.905 80 R CA -0.140 55.939 56.100 -0.035 0.000 1.064 80 R CB -0.059 30.221 30.300 -0.033 0.000 1.046 80 R HN 0.227 nan 8.270 nan 0.000 0.508 81 N N 0.757 119.438 118.700 -0.033 0.000 2.426 81 N HA 0.122 4.861 4.740 -0.001 0.000 0.275 81 N C 0.341 175.847 175.510 -0.007 0.000 1.019 81 N CA 0.044 53.082 53.050 -0.020 0.000 0.941 81 N CB 1.769 40.241 38.487 -0.026 0.000 1.123 81 N HN 0.026 nan 8.380 nan 0.000 0.486 82 A N 4.136 126.956 122.820 -0.001 0.000 2.121 82 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 82 A C 1.834 179.425 177.584 0.012 0.000 1.154 82 A CA 1.243 53.284 52.037 0.006 0.000 0.679 82 A CB 0.027 19.030 19.000 0.005 0.000 0.795 82 A HN 0.760 nan 8.150 nan 0.000 0.458 83 K N -0.704 119.703 120.400 0.012 0.000 2.211 83 K HA 0.249 4.569 4.320 -0.001 0.000 0.201 83 K C 1.537 178.152 176.600 0.026 0.000 1.052 83 K CA 0.656 56.954 56.287 0.018 0.000 0.973 83 K CB -0.063 32.448 32.500 0.019 0.000 0.766 83 K HN 0.433 nan 8.250 nan 0.000 0.466 84 L N 0.521 121.757 121.223 0.021 0.000 2.249 84 L HA 0.058 4.397 4.340 -0.001 0.000 0.207 84 L C 2.368 179.278 176.870 0.066 0.000 1.090 84 L CA 0.561 55.421 54.840 0.034 0.000 0.802 84 L CB -0.224 41.837 42.059 0.002 0.000 0.947 84 L HN 0.068 nan 8.230 nan 0.000 0.453 85 K N 0.939 121.365 120.400 0.043 0.000 2.020 85 K HA -0.182 4.137 4.320 -0.001 0.000 0.212 85 K C -0.551 176.126 176.600 0.129 0.000 1.050 85 K CA 1.832 58.166 56.287 0.078 0.000 0.929 85 K CB -0.804 31.720 32.500 0.040 0.000 0.714 85 K HN 0.149 nan 8.250 nan 0.000 0.443 86 P HA -0.132 nan 4.420 nan 0.000 0.216 86 P C 1.499 178.852 177.300 0.088 0.000 1.150 86 P CA 1.073 64.218 63.100 0.075 0.000 0.837 86 P CB -0.039 31.688 31.700 0.045 0.000 0.786 87 V N -1.049 118.924 119.914 0.098 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 87 V C 2.504 178.686 176.094 0.148 0.000 1.045 87 V CA 1.724 64.085 62.300 0.102 0.000 1.024 87 V CB -1.594 30.280 31.823 0.085 0.000 0.651 87 V HN -0.026 nan 8.190 nan 0.000 0.449 88 Y N 1.683 122.014 120.300 0.051 0.000 2.114 88 Y HA -0.288 4.260 4.550 -0.003 0.000 0.282 88 Y C 2.404 178.336 175.900 0.054 0.000 1.165 88 Y CA 2.165 60.299 58.100 0.058 0.000 1.148 88 Y CB -0.427 38.056 38.460 0.039 0.000 0.972 88 Y HN 0.325 nan 8.280 nan 0.000 0.504 89 D N -0.888 119.600 120.400 0.146 0.000 2.178 89 D HA -0.160 4.480 4.640 -0.001 0.000 0.201 89 D C 2.369 178.669 176.300 -0.000 0.000 0.980 89 D CA 1.558 55.589 54.000 0.052 0.000 0.842 89 D CB -0.492 40.364 40.800 0.094 0.000 0.948 89 D HN 0.491 nan 8.370 nan 0.000 0.472 90 S N -0.513 115.205 115.700 0.029 0.000 2.522 90 S HA -0.001 4.468 4.470 -0.001 0.000 0.227 90 S C 1.013 175.642 174.600 0.048 0.000 0.986 90 S CA -0.068 58.153 58.200 0.036 0.000 0.929 90 S CB -0.146 63.083 63.200 0.048 0.000 0.769 90 S HN 0.090 nan 8.310 nan 0.000 0.529 91 L N 2.629 123.856 121.223 0.007 0.000 2.416 91 L HA 0.396 4.735 4.340 -0.001 0.000 0.262 91 L C 0.500 177.331 176.870 -0.064 0.000 1.093 91 L CA -1.012 53.842 54.840 0.023 0.000 0.801 91 L CB 0.549 42.609 42.059 0.002 0.000 1.191 91 L HN 0.375 nan 8.230 nan 0.000 0.459 92 D N 0.780 121.146 120.400 -0.056 0.000 2.377 92 D HA 0.074 4.714 4.640 -0.001 0.000 0.245 92 D C 0.724 176.934 176.300 -0.149 0.000 1.196 92 D CA -0.158 53.786 54.000 -0.093 0.000 0.962 92 D CB 1.524 42.263 40.800 -0.102 0.000 1.127 92 D HN 0.581 nan 8.370 nan 0.000 0.471 93 A N 1.093 123.840 122.820 -0.122 0.000 1.978 93 A HA -0.114 4.205 4.320 -0.001 0.000 0.220 93 A C 2.322 179.824 177.584 -0.138 0.000 1.170 93 A CA 1.372 53.344 52.037 -0.108 0.000 0.636 93 A CB -0.792 18.191 19.000 -0.028 0.000 0.810 93 A HN 0.458 nan 8.150 nan 0.000 0.448 94 V N -0.044 119.731 119.914 -0.231 0.000 2.270 94 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 94 V C 2.596 178.377 176.094 -0.521 0.000 1.043 94 V CA 2.200 64.202 62.300 -0.495 0.000 1.014 94 V CB -0.809 30.584 31.823 -0.716 0.000 0.645 94 V HN 0.536 nan 8.190 nan 0.000 0.447 95 R N -0.317 119.942 120.500 -0.401 0.000 2.120 95 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 95 R C 2.521 178.704 176.300 -0.196 0.000 1.123 95 R CA 1.188 57.090 56.100 -0.330 0.000 0.975 95 R CB -0.351 29.849 30.300 -0.166 0.000 0.866 95 R HN 0.477 nan 8.270 nan 0.000 0.446 96 R N 0.463 120.858 120.500 -0.175 0.000 2.083 96 R HA -0.121 4.218 4.340 -0.001 0.000 0.237 96 R C 2.368 178.670 176.300 0.004 0.000 1.137 96 R CA 1.550 57.567 56.100 -0.138 0.000 0.951 96 R CB -0.409 29.666 30.300 -0.375 0.000 0.851 96 R HN 0.210 nan 8.270 nan 0.000 0.434 97 A N 1.093 123.869 122.820 -0.074 0.000 1.940 97 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 97 A C 2.352 179.864 177.584 -0.120 0.000 1.176 97 A CA 1.759 53.780 52.037 -0.027 0.000 0.631 97 A CB -0.642 18.410 19.000 0.088 0.000 0.814 97 A HN 0.432 nan 8.150 nan 0.000 0.446 98 A N -0.684 121.928 122.820 -0.347 0.000 1.933 98 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 98 A C 2.121 179.551 177.584 -0.256 0.000 1.175 98 A CA 1.733 53.441 52.037 -0.549 0.000 0.628 98 A CB -0.543 17.585 19.000 -1.454 0.000 0.814 98 A HN 0.633 nan 8.150 nan 0.000 0.444 99 L N -0.212 121.018 121.223 0.012 0.000 2.093 99 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 99 L C 2.375 179.316 176.870 0.118 0.000 1.085 99 L CA 1.623 56.621 54.840 0.262 0.000 0.755 99 L CB -0.377 41.909 42.059 0.378 0.000 0.904 99 L HN 0.153 nan 8.230 nan 0.000 0.435 100 V N 0.233 120.210 119.914 0.105 0.000 2.407 100 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 100 V C 2.519 178.648 176.094 0.058 0.000 1.055 100 V CA 1.895 64.233 62.300 0.063 0.000 1.049 100 V CB -1.006 30.839 31.823 0.037 0.000 0.662 100 V HN 0.602 nan 8.190 nan 0.000 0.455 101 N N 0.272 118.985 118.700 0.021 0.000 2.069 101 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 101 N C 1.895 177.464 175.510 0.099 0.000 1.031 101 N CA 2.107 55.182 53.050 0.042 0.000 0.852 101 N CB -0.188 38.318 38.487 0.031 0.000 1.018 101 N HN 0.425 nan 8.380 nan 0.000 0.423 102 M N 0.037 119.647 119.600 0.018 0.000 2.108 102 M HA -0.144 4.336 4.480 -0.001 0.000 0.261 102 M C 2.254 178.499 176.300 -0.092 0.000 1.066 102 M CA 1.147 56.360 55.300 -0.144 0.000 1.107 102 M CB -0.249 32.144 32.600 -0.344 0.000 1.356 102 M HN -0.043 nan 8.290 nan 0.000 0.406 103 V N -0.160 119.739 119.914 -0.025 0.000 2.407 103 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 103 V C 2.103 178.238 176.094 0.068 0.000 1.055 103 V CA 1.801 64.096 62.300 -0.008 0.000 1.049 103 V CB -0.752 31.064 31.823 -0.010 0.000 0.662 103 V HN 0.367 nan 8.190 nan 0.000 0.455 104 F N 0.594 120.530 119.950 -0.024 0.000 2.171 104 F HA -0.240 4.286 4.527 -0.002 0.000 0.300 104 F C 2.557 178.376 175.800 0.032 0.000 1.090 104 F CA 2.359 60.368 58.000 0.016 0.000 1.293 104 F CB -0.131 38.900 39.000 0.051 0.000 1.013 104 F HN 0.145 nan 8.300 nan 0.000 0.486 105 Q N -0.424 119.562 119.800 0.310 0.000 2.096 105 Q HA -0.129 4.211 4.340 -0.001 0.000 0.197 105 Q C 1.665 177.726 176.000 0.101 0.000 0.964 105 Q CA 1.640 57.585 55.803 0.237 0.000 0.838 105 Q CB 0.030 28.934 28.738 0.277 0.000 0.906 105 Q HN 0.490 nan 8.270 nan 0.000 0.444 106 M N -0.871 118.744 119.600 0.026 0.000 2.308 106 M HA 0.296 4.775 4.480 -0.001 0.000 0.269 106 M C 0.238 176.530 176.300 -0.013 0.000 1.040 106 M CA 0.424 55.728 55.300 0.007 0.000 1.024 106 M CB 1.999 34.571 32.600 -0.047 0.000 1.465 106 M HN 0.243 nan 8.290 nan 0.000 0.517 107 G N 1.787 110.566 108.800 -0.036 0.000 2.712 107 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.686 107 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.686 107 G C 0.215 175.093 174.900 -0.036 0.000 1.321 107 G CA 0.021 45.094 45.100 -0.045 0.000 0.813 107 G HN 0.558 nan 8.290 nan 0.000 0.599 108 E N -0.265 119.911 120.200 -0.038 0.000 2.070 108 E HA -0.197 4.153 4.350 -0.001 0.000 0.197 108 E C 2.251 178.843 176.600 -0.013 0.000 1.004 108 E CA 2.375 58.756 56.400 -0.033 0.000 0.805 108 E CB -0.443 29.235 29.700 -0.038 0.000 0.744 108 E HN 0.591 nan 8.360 nan 0.000 0.451 109 T N 0.221 114.770 114.554 -0.007 0.000 2.684 109 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 109 T C 1.731 176.454 174.700 0.038 0.000 1.036 109 T CA 1.441 63.547 62.100 0.010 0.000 1.148 109 T CB -0.786 68.083 68.868 0.002 0.000 0.863 109 T HN 0.505 nan 8.240 nan 0.000 0.436 110 G N 1.092 109.917 108.800 0.042 0.000 2.459 110 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 110 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 110 G C 1.700 176.706 174.900 0.176 0.000 1.183 110 G CA 1.117 46.276 45.100 0.098 0.000 0.776 110 G HN 0.450 nan 8.290 nan 0.000 0.552 111 V N 1.595 121.540 119.914 0.051 0.000 2.427 111 V HA -0.073 4.047 4.120 -0.001 0.000 0.248 111 V C 3.291 179.442 176.094 0.096 0.000 1.051 111 V CA 1.782 64.067 62.300 -0.026 0.000 1.048 111 V CB -0.839 30.880 31.823 -0.173 0.000 0.666 111 V HN 0.478 nan 8.190 nan 0.000 0.456 112 A N 0.721 123.580 122.820 0.066 0.000 2.070 112 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 112 A C 2.276 179.918 177.584 0.096 0.000 1.159 112 A CA 1.646 53.720 52.037 0.062 0.000 0.656 112 A CB -0.881 18.137 19.000 0.029 0.000 0.800 112 A HN 0.556 nan 8.150 nan 0.000 0.453 113 G N -2.017 106.865 108.800 0.135 0.000 2.650 113 G HA2 0.063 4.023 3.960 -0.001 0.000 0.214 113 G HA3 0.063 4.023 3.960 -0.001 0.000 0.214 113 G C 0.541 175.496 174.900 0.090 0.000 1.136 113 G CA -0.062 45.093 45.100 0.090 0.000 0.789 113 G HN 0.444 nan 8.290 nan 0.000 0.536 114 F N 2.388 122.321 119.950 -0.028 0.000 2.783 114 F HA 0.140 4.666 4.527 -0.002 0.000 0.338 114 F C 2.067 177.850 175.800 -0.029 0.000 1.178 114 F CA -0.269 57.715 58.000 -0.026 0.000 1.343 114 F CB -0.203 38.767 39.000 -0.050 0.000 1.496 114 F HN -0.026 nan 8.300 nan 0.000 0.583 115 T N -0.802 113.803 114.554 0.085 0.000 2.624 115 T HA -0.279 4.070 4.350 -0.001 0.000 0.268 115 T C 1.970 176.691 174.700 0.035 0.000 1.041 115 T CA 1.772 63.901 62.100 0.047 0.000 1.159 115 T CB -0.119 68.758 68.868 0.016 0.000 0.863 115 T HN 0.391 nan 8.240 nan 0.000 0.434 116 N N 0.915 119.629 118.700 0.024 0.000 2.142 116 N HA -0.008 4.732 4.740 -0.001 0.000 0.186 116 N C 2.236 177.760 175.510 0.023 0.000 1.023 116 N CA 0.979 54.036 53.050 0.013 0.000 0.852 116 N CB -0.526 37.961 38.487 0.000 0.000 0.998 116 N HN 0.287 nan 8.380 nan 0.000 0.424 117 S N 1.488 117.230 115.700 0.069 0.000 2.368 117 S HA 0.014 4.484 4.470 -0.001 0.000 0.225 117 S C 2.161 176.754 174.600 -0.012 0.000 1.030 117 S CA 0.608 58.844 58.200 0.061 0.000 0.999 117 S CB -0.267 63.037 63.200 0.173 0.000 0.844 117 S HN 0.239 nan 8.310 nan 0.000 0.459 118 L N 0.992 122.221 121.223 0.010 0.000 2.042 118 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 118 L C 2.764 179.616 176.870 -0.029 0.000 1.076 118 L CA 1.480 56.307 54.840 -0.022 0.000 0.749 118 L CB -0.467 41.601 42.059 0.015 0.000 0.893 118 L HN 0.284 nan 8.230 nan 0.000 0.432 119 R N 0.260 120.749 120.500 -0.020 0.000 2.073 119 R HA -0.177 4.162 4.340 -0.001 0.000 0.234 119 R C 2.341 178.601 176.300 -0.065 0.000 1.134 119 R CA 1.562 57.642 56.100 -0.034 0.000 0.952 119 R CB -0.167 30.117 30.300 -0.027 0.000 0.850 119 R HN 0.272 nan 8.270 nan 0.000 0.433 120 M N 0.481 120.041 119.600 -0.066 0.000 2.159 120 M HA -0.174 4.306 4.480 -0.001 0.000 0.263 120 M C 2.193 178.397 176.300 -0.160 0.000 1.063 120 M CA 1.519 56.757 55.300 -0.103 0.000 1.110 120 M CB -0.164 32.395 32.600 -0.068 0.000 1.374 120 M HN 0.199 nan 8.290 nan 0.000 0.411 121 L N -0.516 120.643 121.223 -0.106 0.000 2.056 121 L HA -0.227 4.112 4.340 -0.001 0.000 0.207 121 L C 2.596 179.403 176.870 -0.105 0.000 1.078 121 L CA 1.375 56.180 54.840 -0.059 0.000 0.749 121 L CB -0.639 41.399 42.059 -0.034 0.000 0.901 121 L HN 0.363 nan 8.230 nan 0.000 0.433 122 Q N -0.150 119.604 119.800 -0.076 0.000 2.170 122 Q HA -0.232 4.107 4.340 -0.001 0.000 0.203 122 Q C 2.075 177.995 176.000 -0.134 0.000 0.976 122 Q CA 1.344 57.110 55.803 -0.062 0.000 0.858 122 Q CB 0.122 28.840 28.738 -0.032 0.000 0.907 122 Q HN 0.522 nan 8.270 nan 0.000 0.433 123 Q N -0.207 119.479 119.800 -0.190 0.000 2.451 123 Q HA -0.008 4.331 4.340 -0.001 0.000 0.206 123 Q C -0.341 175.427 176.000 -0.387 0.000 0.947 123 Q CA 0.350 56.019 55.803 -0.222 0.000 0.937 123 Q CB 0.416 29.045 28.738 -0.182 0.000 1.025 123 Q HN 0.186 nan 8.270 nan 0.000 0.511 124 K N 0.182 120.183 120.400 -0.664 0.000 3.192 124 K HA -0.191 4.128 4.320 -0.001 0.000 0.278 124 K C -0.694 175.111 176.600 -1.325 0.000 1.164 124 K CA 0.470 55.920 56.287 -1.395 0.000 0.816 124 K CB -1.270 30.729 32.500 -0.835 0.000 1.256 124 K HN 0.238 nan 8.250 nan 0.000 0.497 125 R N 0.359 120.389 120.500 -0.784 0.000 3.171 125 R HA 0.095 4.434 4.340 -0.001 0.000 0.241 125 R C 0.705 176.856 176.300 -0.249 0.000 1.421 125 R CA -0.334 55.512 56.100 -0.424 0.000 1.444 125 R CB -0.172 29.990 30.300 -0.230 0.000 1.247 125 R HN 0.273 nan 8.270 nan 0.000 0.636 126 W N 0.713 122.017 121.300 0.007 0.000 2.318 126 W HA -0.213 4.447 4.660 0.000 0.000 0.313 126 W C 1.256 177.791 176.519 0.026 0.000 1.221 126 W CA 0.584 57.943 57.345 0.022 0.000 1.266 126 W CB -0.065 29.416 29.460 0.036 0.000 1.150 126 W HN 0.366 nan 8.180 nan 0.000 0.496 127 D N 0.028 120.561 120.400 0.222 0.000 2.144 127 D HA -0.134 4.505 4.640 -0.001 0.000 0.200 127 D C 1.807 178.160 176.300 0.088 0.000 0.978 127 D CA 1.423 55.507 54.000 0.140 0.000 0.833 127 D CB -0.513 40.344 40.800 0.096 0.000 0.961 127 D HN 0.290 nan 8.370 nan 0.000 0.470 128 E N 0.530 120.760 120.200 0.050 0.000 2.072 128 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 128 E C 2.090 178.711 176.600 0.035 0.000 0.985 128 E CA 0.948 57.361 56.400 0.022 0.000 0.801 128 E CB -0.059 29.633 29.700 -0.014 0.000 0.750 128 E HN 0.202 nan 8.360 nan 0.000 0.452 129 A N 1.579 124.430 122.820 0.051 0.000 1.902 129 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 129 A C 2.408 180.048 177.584 0.094 0.000 1.181 129 A CA 1.689 53.759 52.037 0.055 0.000 0.623 129 A CB -0.679 18.359 19.000 0.063 0.000 0.818 129 A HN 0.294 nan 8.150 nan 0.000 0.443 130 A N -0.637 122.265 122.820 0.136 0.000 1.902 130 A HA -0.020 4.300 4.320 -0.001 0.000 0.217 130 A C 2.236 179.869 177.584 0.082 0.000 1.181 130 A CA 1.816 53.941 52.037 0.147 0.000 0.623 130 A CB -0.935 18.158 19.000 0.155 0.000 0.818 130 A HN 0.391 nan 8.150 nan 0.000 0.443 131 V N 1.106 121.048 119.914 0.046 0.000 2.343 131 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 131 V C 2.506 178.599 176.094 -0.002 0.000 1.051 131 V CA 2.125 64.424 62.300 -0.002 0.000 1.036 131 V CB -0.884 30.939 31.823 0.000 0.000 0.654 131 V HN 0.751 nan 8.190 nan 0.000 0.451 132 N N 0.155 118.876 118.700 0.035 0.000 2.142 132 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 132 N C 1.910 177.492 175.510 0.119 0.000 1.023 132 N CA 1.319 54.400 53.050 0.051 0.000 0.852 132 N CB -0.061 38.455 38.487 0.049 0.000 0.998 132 N HN 0.423 nan 8.380 nan 0.000 0.424 133 L N 0.864 122.197 121.223 0.183 0.000 2.127 133 L HA -0.120 4.219 4.340 -0.001 0.000 0.211 133 L C 2.439 179.528 176.870 0.365 0.000 1.089 133 L CA 1.169 56.237 54.840 0.380 0.000 0.757 133 L CB -0.330 41.974 42.059 0.409 0.000 0.899 133 L HN 0.185 nan 8.230 nan 0.000 0.434 134 A N -0.619 122.233 122.820 0.052 0.000 2.119 134 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 134 A C 1.281 178.730 177.584 -0.225 0.000 1.153 134 A CA 0.667 52.498 52.037 -0.343 0.000 0.692 134 A CB -0.240 18.262 19.000 -0.830 0.000 0.799 134 A HN 0.254 nan 8.150 nan 0.000 0.458 135 K N 1.786 122.166 120.400 -0.033 0.000 2.502 135 K HA 0.256 4.575 4.320 -0.001 0.000 0.244 135 K C -0.636 176.004 176.600 0.066 0.000 1.249 135 K CA 0.201 56.485 56.287 -0.005 0.000 1.193 135 K CB -0.089 32.402 32.500 -0.015 0.000 1.674 135 K HN 0.503 nan 8.250 nan 0.000 0.302 136 S N -1.210 114.585 115.700 0.157 0.000 2.565 136 S HA 0.279 4.748 4.470 -0.001 0.000 0.269 136 S C 0.481 175.236 174.600 0.258 0.000 1.153 136 S CA -1.178 57.143 58.200 0.203 0.000 0.835 136 S CB 1.874 65.340 63.200 0.444 0.000 1.122 136 S HN 0.469 nan 8.310 nan 0.000 0.462 137 R N -0.243 120.384 120.500 0.213 0.000 2.096 137 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 137 R C 1.854 178.340 176.300 0.311 0.000 1.127 137 R CA 1.981 58.206 56.100 0.208 0.000 0.968 137 R CB -0.452 29.946 30.300 0.162 0.000 0.861 137 R HN 0.790 nan 8.270 nan 0.000 0.440 138 W N 0.690 122.127 121.300 0.227 0.000 2.317 138 W HA -0.317 4.343 4.660 0.000 0.000 0.318 138 W C 1.866 178.514 176.519 0.215 0.000 1.227 138 W CA 1.950 59.444 57.345 0.249 0.000 1.269 138 W CB -1.015 28.677 29.460 0.386 0.000 1.155 138 W HN 0.200 nan 8.180 nan 0.000 0.484 139 Y N 1.555 121.830 120.300 -0.042 0.000 2.145 139 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 139 Y C 2.241 178.041 175.900 -0.167 0.000 1.145 139 Y CA 2.758 60.659 58.100 -0.331 0.000 1.148 139 Y CB -0.991 37.383 38.460 -0.143 0.000 0.981 139 Y HN 0.020 nan 8.280 nan 0.000 0.507 140 N N -0.407 118.363 118.700 0.117 0.000 2.120 140 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 140 N C 1.686 177.155 175.510 -0.069 0.000 1.024 140 N CA 1.651 54.724 53.050 0.038 0.000 0.852 140 N CB -0.126 38.428 38.487 0.111 0.000 1.003 140 N HN 0.389 nan 8.380 nan 0.000 0.424 141 Q N -0.525 119.258 119.800 -0.029 0.000 2.137 141 Q HA 0.025 4.364 4.340 -0.001 0.000 0.198 141 Q C 0.450 176.397 176.000 -0.089 0.000 0.960 141 Q CA 1.115 56.902 55.803 -0.027 0.000 0.847 141 Q CB -0.104 28.660 28.738 0.043 0.000 0.915 141 Q HN 0.459 nan 8.270 nan 0.000 0.448 142 T N -1.817 112.631 114.554 -0.176 0.000 3.410 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.328 142 T C -2.329 172.115 174.700 -0.427 0.000 1.567 142 T CA -1.558 60.416 62.100 -0.210 0.000 1.626 142 T CB 1.515 70.333 68.868 -0.083 0.000 0.939 142 T HN -0.105 nan 8.240 nan 0.000 0.656 143 P HA -0.045 nan 4.420 nan 0.000 0.217 143 P C 1.137 178.127 177.300 -0.516 0.000 1.151 143 P CA 0.922 63.548 63.100 -0.790 0.000 0.828 143 P CB 0.262 31.543 31.700 -0.698 0.000 0.788 144 N N -0.190 118.329 118.700 -0.301 0.000 2.142 144 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 144 N C 2.006 177.407 175.510 -0.181 0.000 1.023 144 N CA 0.789 53.716 53.050 -0.204 0.000 0.852 144 N CB -0.768 37.635 38.487 -0.140 0.000 0.998 144 N HN 0.091 nan 8.380 nan 0.000 0.424 145 R N 1.015 121.419 120.500 -0.160 0.000 2.073 145 R HA 0.001 4.340 4.340 -0.001 0.000 0.234 145 R C 1.867 178.119 176.300 -0.080 0.000 1.134 145 R CA 1.324 57.384 56.100 -0.068 0.000 0.952 145 R CB -0.343 29.970 30.300 0.022 0.000 0.850 145 R HN 0.175 nan 8.270 nan 0.000 0.433 146 A N 1.366 123.985 122.820 -0.335 0.000 1.908 146 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 146 A C 2.122 179.585 177.584 -0.203 0.000 1.181 146 A CA 1.717 53.387 52.037 -0.611 0.000 0.627 146 A CB -0.387 17.828 19.000 -1.308 0.000 0.818 146 A HN 0.339 nan 8.150 nan 0.000 0.445 147 K N -0.748 119.558 120.400 -0.157 0.000 2.103 147 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 147 K C 2.349 178.952 176.600 0.006 0.000 1.048 147 K CA 1.515 57.803 56.287 0.001 0.000 0.930 147 K CB -0.170 32.313 32.500 -0.028 0.000 0.716 147 K HN 0.424 nan 8.250 nan 0.000 0.444 148 R N 0.154 120.621 120.500 -0.055 0.000 2.073 148 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 148 R C 2.281 178.646 176.300 0.109 0.000 1.134 148 R CA 1.264 57.304 56.100 -0.101 0.000 0.952 148 R CB -0.383 29.677 30.300 -0.399 0.000 0.850 148 R HN 0.018 nan 8.270 nan 0.000 0.433 149 V N 1.398 121.438 119.914 0.211 0.000 2.358 149 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 149 V C 2.260 178.490 176.094 0.226 0.000 1.047 149 V CA 1.633 64.088 62.300 0.259 0.000 1.035 149 V CB -0.352 31.750 31.823 0.465 0.000 0.658 149 V HN 0.274 nan 8.190 nan 0.000 0.452 150 I N -0.077 120.688 120.570 0.326 0.000 2.179 150 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 150 I C 2.537 178.791 176.117 0.228 0.000 1.088 150 I CA 1.870 63.395 61.300 0.375 0.000 1.357 150 I CB -0.642 37.537 38.000 0.297 0.000 1.051 150 I HN 0.295 nan 8.210 nan 0.000 0.409 151 T N 0.072 114.700 114.554 0.124 0.000 2.803 151 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 151 T C 1.852 176.552 174.700 0.000 0.000 1.052 151 T CA 1.937 64.074 62.100 0.061 0.000 1.136 151 T CB -0.319 68.568 68.868 0.031 0.000 0.864 151 T HN 0.401 nan 8.240 nan 0.000 0.467 152 T N 1.336 115.872 114.554 -0.030 0.000 2.746 152 T HA 0.008 4.358 4.350 -0.001 0.000 0.267 152 T C 1.581 176.103 174.700 -0.297 0.000 1.039 152 T CA 1.012 62.983 62.100 -0.215 0.000 1.142 152 T CB -0.498 68.210 68.868 -0.268 0.000 0.866 152 T HN 0.401 nan 8.240 nan 0.000 0.444 153 F N 0.965 120.849 119.950 -0.110 0.000 2.186 153 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 153 F C 2.763 178.421 175.800 -0.236 0.000 1.090 153 F CA 0.715 58.619 58.000 -0.160 0.000 1.307 153 F CB -0.093 38.930 39.000 0.039 0.000 1.019 153 F HN -0.046 nan 8.300 nan 0.000 0.489 154 R N 0.268 120.834 120.500 0.109 0.000 2.081 154 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 154 R C 2.135 178.350 176.300 -0.141 0.000 1.131 154 R CA 2.071 58.215 56.100 0.072 0.000 0.960 154 R CB -0.414 29.953 30.300 0.112 0.000 0.856 154 R HN 0.352 nan 8.270 nan 0.000 0.436 155 T N -4.537 109.903 114.554 -0.190 0.000 3.015 155 T HA 0.204 4.554 4.350 -0.001 0.000 0.250 155 T C 1.282 175.776 174.700 -0.343 0.000 1.057 155 T CA 0.529 62.496 62.100 -0.221 0.000 1.066 155 T CB 0.665 69.460 68.868 -0.122 0.000 0.959 155 T HN 0.402 nan 8.240 nan 0.000 0.488 156 G N 1.775 110.309 108.800 -0.443 0.000 2.153 156 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.252 156 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.252 156 G C 0.231 174.883 174.900 -0.413 0.000 0.994 156 G CA 0.781 45.596 45.100 -0.476 0.000 0.698 156 G HN 1.272 nan 8.290 nan 0.000 0.521 157 T N -4.479 109.857 114.554 -0.363 0.000 2.907 157 T HA 0.587 4.937 4.350 -0.001 0.000 0.290 157 T C 0.346 174.858 174.700 -0.313 0.000 1.066 157 T CA -0.565 61.362 62.100 -0.288 0.000 1.012 157 T CB 1.450 70.258 68.868 -0.100 0.000 1.184 157 T HN 0.303 nan 8.240 nan 0.000 0.522 158 W N 0.327 121.624 121.300 -0.004 0.000 3.325 158 W HA 0.250 4.910 4.660 -0.000 0.000 0.370 158 W C 0.785 177.366 176.519 0.104 0.000 1.169 158 W CA -0.600 56.778 57.345 0.055 0.000 1.874 158 W CB 0.124 29.597 29.460 0.021 0.000 1.076 158 W HN 0.740 nan 8.180 nan 0.000 0.684 159 D N 0.765 121.292 120.400 0.210 0.000 2.190 159 D HA -0.210 4.430 4.640 -0.001 0.000 0.200 159 D C 2.211 178.582 176.300 0.118 0.000 0.992 159 D CA 1.616 55.699 54.000 0.138 0.000 0.854 159 D CB -0.478 40.359 40.800 0.062 0.000 0.936 159 D HN 0.199 nan 8.370 nan 0.000 0.462 160 A N -0.701 122.189 122.820 0.117 0.000 2.119 160 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 160 A C 1.305 178.772 177.584 -0.195 0.000 1.153 160 A CA 0.767 52.770 52.037 -0.057 0.000 0.692 160 A CB -0.487 18.426 19.000 -0.145 0.000 0.799 160 A HN 0.295 nan 8.150 nan 0.000 0.458 161 Y N -0.608 119.765 120.300 0.121 0.000 2.444 161 Y HA 0.237 4.787 4.550 -0.001 0.000 0.249 161 Y C 0.528 176.457 175.900 0.048 0.000 1.134 161 Y CA -0.224 57.931 58.100 0.091 0.000 1.261 161 Y CB 0.372 38.911 38.460 0.131 0.000 1.143 161 Y HN 0.039 nan 8.280 nan 0.000 0.523 162 K N 1.984 122.492 120.400 0.181 0.000 2.298 162 K HA 0.088 4.407 4.320 -0.001 0.000 0.280 162 K C -0.017 176.615 176.600 0.052 0.000 1.032 162 K CA 0.173 56.523 56.287 0.105 0.000 0.958 162 K CB 0.210 32.774 32.500 0.106 0.000 0.978 162 K HN 0.223 nan 8.250 nan 0.000 0.472 163 N N 0.970 119.691 118.700 0.034 0.000 2.921 163 N HA -0.170 4.569 4.740 -0.001 0.000 0.248 163 N C -0.795 174.719 175.510 0.007 0.000 1.118 163 N CA 0.659 53.718 53.050 0.015 0.000 0.740 163 N CB -1.499 36.994 38.487 0.010 0.000 1.091 163 N HN 0.406 nan 8.380 nan 0.000 0.553 164 L N 0.000 121.233 121.223 0.016 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.845 54.840 0.008 0.000 0.813 164 L CB 0.000 42.071 42.059 0.020 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502