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 206l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN ASKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI 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 0.000 175.762 176.300 -0.897 0.000 1.140 1 M CA 0.000 54.787 55.300 -0.855 0.000 0.988 1 M CB 0.000 31.709 32.600 -1.485 0.000 1.302 2 N N 2.104 120.371 118.700 -0.722 0.000 3.039 2 N HA 0.508 5.247 4.740 -0.001 0.000 0.257 2 N C -0.087 175.253 175.510 -0.283 0.000 1.497 2 N CA -0.758 52.075 53.050 -0.361 0.000 0.861 2 N CB 0.325 38.769 38.487 -0.071 0.000 1.479 2 N HN 0.587 nan 8.380 nan 0.000 0.547 3 I N -0.416 120.102 120.570 -0.087 0.000 2.264 3 I HA -0.027 4.142 4.170 -0.001 0.000 0.248 3 I C 1.082 177.029 176.117 -0.284 0.000 1.111 3 I CA 1.433 62.621 61.300 -0.187 0.000 1.382 3 I CB -0.504 37.347 38.000 -0.248 0.000 1.060 3 I HN 0.603 nan 8.210 nan 0.000 0.418 4 F N 0.884 120.749 119.950 -0.141 0.000 2.113 4 F HA -0.143 4.383 4.527 -0.001 0.000 0.297 4 F C 2.506 178.340 175.800 0.057 0.000 1.103 4 F CA 1.759 59.713 58.000 -0.078 0.000 1.248 4 F CB -0.741 38.185 39.000 -0.122 0.000 0.999 4 F HN 0.094 nan 8.300 nan 0.000 0.475 5 E N -0.133 120.129 120.200 0.104 0.000 2.110 5 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 5 E C 2.196 178.742 176.600 -0.090 0.000 0.988 5 E CA 1.272 57.665 56.400 -0.011 0.000 0.804 5 E CB -0.285 29.332 29.700 -0.138 0.000 0.745 5 E HN 0.430 nan 8.360 nan 0.000 0.458 6 M N 0.704 120.169 119.600 -0.225 0.000 2.067 6 M HA -0.182 4.297 4.480 -0.001 0.000 0.260 6 M C 2.119 178.339 176.300 -0.133 0.000 1.069 6 M CA 1.552 56.644 55.300 -0.348 0.000 1.117 6 M CB -0.001 32.339 32.600 -0.434 0.000 1.334 6 M HN 0.113 nan 8.290 nan 0.000 0.407 7 L N -0.239 120.931 121.223 -0.088 0.000 2.201 7 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 7 L C 2.590 179.425 176.870 -0.060 0.000 1.105 7 L CA 0.972 55.763 54.840 -0.082 0.000 0.775 7 L CB -0.533 41.405 42.059 -0.203 0.000 0.913 7 L HN 0.349 nan 8.230 nan 0.000 0.440 8 R N 0.694 121.199 120.500 0.008 0.000 2.115 8 R HA -0.129 4.210 4.340 -0.001 0.000 0.230 8 R C 2.019 178.299 176.300 -0.033 0.000 1.111 8 R CA 1.467 57.518 56.100 -0.082 0.000 0.976 8 R CB -0.362 29.940 30.300 0.003 0.000 0.870 8 R HN 0.253 nan 8.270 nan 0.000 0.445 9 I N 0.528 121.116 120.570 0.030 0.000 2.202 9 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 9 I C 1.490 177.657 176.117 0.083 0.000 1.091 9 I CA 1.475 62.820 61.300 0.075 0.000 1.368 9 I CB -0.239 37.866 38.000 0.174 0.000 1.058 9 I HN 0.196 nan 8.210 nan 0.000 0.410 10 D N 0.493 120.966 120.400 0.122 0.000 2.117 10 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 10 D C 2.039 178.387 176.300 0.080 0.000 0.987 10 D CA 1.173 55.248 54.000 0.125 0.000 0.829 10 D CB -0.096 40.813 40.800 0.182 0.000 0.961 10 D HN 0.371 nan 8.370 nan 0.000 0.460 11 E N 0.036 120.259 120.200 0.038 0.000 2.364 11 E HA 0.220 4.570 4.350 -0.001 0.000 0.196 11 E C 1.401 178.004 176.600 0.005 0.000 0.990 11 E CA 0.465 56.898 56.400 0.056 0.000 0.886 11 E CB 0.703 30.441 29.700 0.063 0.000 0.866 11 E HN 0.200 nan 8.360 nan 0.000 0.493 12 G N 1.683 110.457 108.800 -0.044 0.000 2.750 12 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.228 12 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.228 12 G C -0.871 173.971 174.900 -0.098 0.000 1.367 12 G CA -0.100 44.956 45.100 -0.073 0.000 0.871 12 G HN 0.207 nan 8.290 nan 0.000 0.560 13 L N -0.098 121.064 121.223 -0.102 0.000 2.439 13 L HA 0.858 5.197 4.340 -0.001 0.000 0.270 13 L C -0.109 176.706 176.870 -0.092 0.000 0.972 13 L CA -0.615 54.176 54.840 -0.081 0.000 0.836 13 L CB 1.623 43.643 42.059 -0.065 0.000 1.255 13 L HN 0.791 nan 8.230 nan 0.000 0.404 14 R N 5.653 126.116 120.500 -0.063 0.000 2.532 14 R HA 0.475 4.815 4.340 -0.001 0.000 0.297 14 R C -0.160 176.184 176.300 0.074 0.000 0.984 14 R CA -0.714 55.348 56.100 -0.063 0.000 0.884 14 R CB 1.869 31.995 30.300 -0.290 0.000 1.182 14 R HN 0.709 nan 8.270 nan 0.000 0.442 15 L N 1.450 122.705 121.223 0.053 0.000 2.607 15 L HA 0.182 4.522 4.340 -0.001 0.000 0.228 15 L C 0.388 177.310 176.870 0.086 0.000 1.123 15 L CA 0.315 55.195 54.840 0.068 0.000 0.890 15 L CB -0.114 41.966 42.059 0.036 0.000 1.103 15 L HN 0.387 nan 8.230 nan 0.000 0.468 16 K N 0.781 121.252 120.400 0.118 0.000 2.316 16 K HA 0.433 4.752 4.320 -0.001 0.000 0.251 16 K C -0.284 176.444 176.600 0.214 0.000 0.934 16 K CA -0.571 55.791 56.287 0.123 0.000 0.802 16 K CB 1.495 34.046 32.500 0.086 0.000 1.171 16 K HN -0.107 nan 8.250 nan 0.000 0.426 17 I N 5.185 125.846 120.570 0.151 0.000 2.906 17 I HA -0.060 4.110 4.170 -0.001 0.000 0.302 17 I C -0.206 176.065 176.117 0.257 0.000 1.220 17 I CA 0.693 62.079 61.300 0.143 0.000 1.441 17 I CB -0.293 37.721 38.000 0.023 0.000 1.336 17 I HN 0.691 nan 8.210 nan 0.000 0.565 18 Y N 4.334 124.735 120.300 0.169 0.000 2.677 18 Y HA 0.649 5.198 4.550 -0.001 0.000 0.334 18 Y C -1.171 174.840 175.900 0.185 0.000 1.154 18 Y CA -1.628 56.566 58.100 0.158 0.000 1.070 18 Y CB 0.943 39.459 38.460 0.092 0.000 1.294 18 Y HN 0.247 nan 8.280 nan 0.000 0.475 19 K N 2.109 122.611 120.400 0.170 0.000 2.185 19 K HA 0.228 4.547 4.320 -0.001 0.000 0.269 19 K C -0.864 175.777 176.600 0.068 0.000 0.987 19 K CA -0.831 55.440 56.287 -0.028 0.000 0.865 19 K CB 1.123 33.575 32.500 -0.080 0.000 1.090 19 K HN 0.833 nan 8.250 nan 0.000 0.450 20 D N 0.687 121.058 120.400 -0.048 0.000 2.376 20 D HA -0.082 4.557 4.640 -0.001 0.000 0.268 20 D C 1.173 177.483 176.300 0.016 0.000 1.252 20 D CA -0.079 53.965 54.000 0.072 0.000 1.041 20 D CB -0.119 40.718 40.800 0.061 0.000 1.109 20 D HN 0.556 nan 8.370 nan 0.000 0.552 21 T N -3.273 111.299 114.554 0.031 0.000 2.929 21 T HA -0.120 4.229 4.350 -0.001 0.000 0.271 21 T C 1.085 175.727 174.700 -0.096 0.000 1.085 21 T CA 0.911 63.005 62.100 -0.010 0.000 1.125 21 T CB -0.209 68.675 68.868 0.027 0.000 0.874 21 T HN 0.366 nan 8.240 nan 0.000 0.494 22 E N 0.805 120.883 120.200 -0.203 0.000 2.472 22 E HA 0.264 4.613 4.350 -0.001 0.000 0.196 22 E C 1.548 177.765 176.600 -0.638 0.000 1.033 22 E CA 0.564 56.716 56.400 -0.414 0.000 0.886 22 E CB 0.315 29.672 29.700 -0.571 0.000 0.944 22 E HN 0.730 nan 8.360 nan 0.000 0.492 23 G N 1.149 109.664 108.800 -0.475 0.000 2.131 23 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.223 23 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.223 23 G C -0.407 174.219 174.900 -0.458 0.000 0.990 23 G CA -0.198 44.657 45.100 -0.409 0.000 0.671 23 G HN 0.098 nan 8.290 nan 0.000 0.521 24 Y N -0.366 119.808 120.300 -0.210 0.000 2.361 24 Y HA 0.652 5.201 4.550 -0.001 0.000 0.332 24 Y C 0.625 176.355 175.900 -0.283 0.000 1.101 24 Y CA -2.272 55.670 58.100 -0.264 0.000 1.137 24 Y CB 0.553 38.929 38.460 -0.139 0.000 1.207 24 Y HN 0.152 nan 8.280 nan 0.000 0.463 25 Y N 1.525 121.875 120.300 0.084 0.000 2.650 25 Y HA 0.240 4.790 4.550 -0.001 0.000 0.331 25 Y C 0.678 176.495 175.900 -0.139 0.000 1.165 25 Y CA 0.172 58.239 58.100 -0.055 0.000 1.473 25 Y CB -0.061 38.386 38.460 -0.022 0.000 1.224 25 Y HN 0.517 nan 8.280 nan 0.000 0.533 26 T N 4.483 118.935 114.554 -0.170 0.000 2.841 26 T HA 0.743 5.092 4.350 -0.001 0.000 0.296 26 T C -1.240 173.234 174.700 -0.376 0.000 1.166 26 T CA -0.727 61.168 62.100 -0.342 0.000 1.007 26 T CB 2.167 70.664 68.868 -0.618 0.000 1.253 26 T HN 0.495 nan 8.240 nan 0.000 0.511 27 I N -0.548 119.997 120.570 -0.042 0.000 3.066 27 I HA 0.566 4.736 4.170 -0.001 0.000 0.307 27 I C 0.540 176.848 176.117 0.318 0.000 1.366 27 I CA 0.397 61.823 61.300 0.211 0.000 0.972 27 I CB 1.563 39.655 38.000 0.154 0.000 1.307 27 I HN 0.917 nan 8.210 nan 0.000 0.470 28 G N 4.645 113.622 108.800 0.295 0.000 2.561 28 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.289 28 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.289 28 G C -0.031 174.966 174.900 0.162 0.000 1.169 28 G CA 0.418 45.628 45.100 0.185 0.000 0.980 28 G HN 0.763 nan 8.290 nan 0.000 0.550 29 I N 2.793 123.413 120.570 0.084 0.000 2.325 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.285 29 I C 1.397 177.609 176.117 0.159 0.000 1.128 29 I CA 0.859 62.117 61.300 -0.071 0.000 1.261 29 I CB 0.195 37.827 38.000 -0.613 0.000 1.529 29 I HN 1.768 nan 8.210 nan 0.000 0.557 30 G N 2.470 111.445 108.800 0.292 0.000 2.198 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G C 0.160 175.210 174.900 0.250 0.000 1.025 30 G CA -0.029 45.285 45.100 0.356 0.000 0.769 30 G HN 0.721 nan 8.290 nan 0.000 0.507 31 H N -0.301 118.860 119.070 0.153 0.000 2.911 31 H HA 0.519 5.075 4.556 -0.001 0.000 0.273 31 H C 0.701 176.031 175.328 0.004 0.000 1.157 31 H CA -0.791 55.296 56.048 0.064 0.000 1.402 31 H CB 0.366 30.185 29.762 0.095 0.000 1.463 31 H HN 0.376 nan 8.280 nan 0.000 0.475 32 L N 5.659 126.629 121.223 -0.421 0.000 2.462 32 L HA 0.058 4.397 4.340 -0.001 0.000 0.272 32 L C -0.160 176.536 176.870 -0.288 0.000 1.166 32 L CA 0.483 55.157 54.840 -0.277 0.000 0.880 32 L CB 0.264 42.183 42.059 -0.233 0.000 1.142 32 L HN 0.849 nan 8.230 nan 0.000 0.473 33 L N 3.068 124.244 121.223 -0.078 0.000 2.189 33 L HA 0.247 4.587 4.340 -0.001 0.000 0.199 33 L C 0.867 177.722 176.870 -0.026 0.000 1.074 33 L CA 0.742 55.584 54.840 0.003 0.000 0.783 33 L CB -0.118 41.984 42.059 0.072 0.000 0.955 33 L HN 0.778 nan 8.230 nan 0.000 0.460 34 T N -1.899 112.645 114.554 -0.016 0.000 2.885 34 T HA 0.242 4.591 4.350 -0.001 0.000 0.322 34 T C -0.386 174.229 174.700 -0.141 0.000 1.387 34 T CA -0.622 61.446 62.100 -0.053 0.000 1.041 34 T CB 1.735 70.618 68.868 0.024 0.000 1.287 34 T HN -0.034 nan 8.240 nan 0.000 0.491 35 K N 1.017 121.244 120.400 -0.289 0.000 2.374 35 K HA 0.225 4.545 4.320 -0.001 0.000 0.196 35 K C 0.772 177.268 176.600 -0.173 0.000 1.023 35 K CA -0.089 55.843 56.287 -0.593 0.000 1.103 35 K CB 0.449 32.486 32.500 -0.772 0.000 0.848 35 K HN 0.484 nan 8.250 nan 0.000 0.528 36 S N 1.624 117.301 115.700 -0.037 0.000 2.565 36 S HA 0.163 4.632 4.470 -0.001 0.000 0.276 36 S C -1.835 172.854 174.600 0.148 0.000 1.326 36 S CA -1.378 56.852 58.200 0.050 0.000 1.045 36 S CB 0.768 63.991 63.200 0.038 0.000 0.918 36 S HN -0.062 nan 8.310 nan 0.000 0.505 37 P HA 0.090 nan 4.420 nan 0.000 0.247 37 P C -0.022 177.433 177.300 0.258 0.000 1.225 37 P CA 0.217 63.407 63.100 0.151 0.000 0.768 37 P CB -0.158 31.595 31.700 0.089 0.000 1.020 38 S N 0.345 116.189 115.700 0.240 0.000 2.422 38 S HA 0.230 4.699 4.470 -0.001 0.000 0.298 38 S C 0.994 175.644 174.600 0.083 0.000 1.118 38 S CA -0.738 57.559 58.200 0.163 0.000 1.083 38 S CB 0.245 63.488 63.200 0.071 0.000 0.971 38 S HN -0.117 nan 8.310 nan 0.000 0.478 39 L N 6.085 127.287 121.223 -0.036 0.000 2.079 39 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 39 L C 1.898 178.601 176.870 -0.279 0.000 1.081 39 L CA 1.905 56.485 54.840 -0.433 0.000 0.752 39 L CB -0.657 41.224 42.059 -0.296 0.000 0.896 39 L HN 0.660 nan 8.230 nan 0.000 0.433 40 N N -0.021 118.605 118.700 -0.124 0.000 2.188 40 N HA -0.100 4.640 4.740 -0.001 0.000 0.184 40 N C 1.810 177.278 175.510 -0.070 0.000 1.018 40 N CA 1.383 54.383 53.050 -0.084 0.000 0.858 40 N CB -0.292 38.170 38.487 -0.041 0.000 0.989 40 N HN 0.534 nan 8.380 nan 0.000 0.426 41 A N 0.692 123.483 122.820 -0.049 0.000 1.969 41 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 41 A C 2.414 179.974 177.584 -0.040 0.000 1.169 41 A CA 1.912 53.934 52.037 -0.024 0.000 0.635 41 A CB -0.601 18.405 19.000 0.009 0.000 0.810 41 A HN 0.448 nan 8.150 nan 0.000 0.445 42 S N -0.369 115.274 115.700 -0.095 0.000 2.406 42 S HA -0.102 4.367 4.470 -0.001 0.000 0.228 42 S C 1.839 176.380 174.600 -0.099 0.000 1.020 42 S CA 1.353 59.490 58.200 -0.104 0.000 0.965 42 S CB -0.285 62.788 63.200 -0.212 0.000 0.798 42 S HN 0.555 nan 8.310 nan 0.000 0.488 43 K N 1.296 121.621 120.400 -0.126 0.000 2.148 43 K HA -0.022 4.297 4.320 -0.001 0.000 0.204 43 K C 2.628 179.202 176.600 -0.044 0.000 1.050 43 K CA 1.287 57.525 56.287 -0.082 0.000 0.942 43 K CB -0.303 32.147 32.500 -0.083 0.000 0.724 43 K HN 0.551 nan 8.250 nan 0.000 0.446 44 S N 0.976 116.652 115.700 -0.039 0.000 2.368 44 S HA -0.129 4.340 4.470 -0.001 0.000 0.224 44 S C 1.812 176.406 174.600 -0.009 0.000 1.029 44 S CA 0.959 59.146 58.200 -0.021 0.000 0.988 44 S CB -0.089 63.100 63.200 -0.018 0.000 0.838 44 S HN 0.152 nan 8.310 nan 0.000 0.462 45 E N 1.024 121.221 120.200 -0.005 0.000 2.110 45 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 45 E C 2.057 178.671 176.600 0.024 0.000 0.988 45 E CA 0.986 57.394 56.400 0.014 0.000 0.804 45 E CB -0.651 29.063 29.700 0.024 0.000 0.745 45 E HN 0.543 nan 8.360 nan 0.000 0.458 46 L N 1.779 123.010 121.223 0.014 0.000 2.017 46 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 46 L C 1.520 178.391 176.870 0.002 0.000 1.073 46 L CA 1.927 56.776 54.840 0.016 0.000 0.745 46 L CB -0.478 41.585 42.059 0.007 0.000 0.894 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.323 120.075 120.400 -0.004 0.000 2.144 47 D HA -0.225 4.414 4.640 -0.001 0.000 0.199 47 D C 2.126 178.424 176.300 -0.004 0.000 0.984 47 D CA 1.448 55.445 54.000 -0.006 0.000 0.834 47 D CB -0.073 40.722 40.800 -0.008 0.000 0.955 47 D HN 0.442 nan 8.370 nan 0.000 0.465 48 K N 0.662 121.062 120.400 0.000 0.000 2.057 48 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 48 K C 1.943 178.545 176.600 0.003 0.000 1.050 48 K CA 1.307 57.595 56.287 0.003 0.000 0.935 48 K CB -0.019 32.485 32.500 0.006 0.000 0.715 48 K HN 0.020 nan 8.250 nan 0.000 0.439 49 A N 0.978 123.800 122.820 0.004 0.000 1.929 49 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 49 A C 1.974 179.538 177.584 -0.033 0.000 1.176 49 A CA 1.030 53.060 52.037 -0.013 0.000 0.628 49 A CB -0.284 18.705 19.000 -0.019 0.000 0.816 49 A HN 0.306 nan 8.150 nan 0.000 0.444 50 I N -1.543 119.012 120.570 -0.026 0.000 2.703 50 I HA 0.092 4.262 4.170 -0.001 0.000 0.259 50 I C 1.832 177.941 176.117 -0.012 0.000 1.151 50 I CA 1.526 62.812 61.300 -0.022 0.000 1.470 50 I CB -1.395 36.595 38.000 -0.017 0.000 1.112 50 I HN 0.523 nan 8.210 nan 0.000 0.437 51 G N 2.589 111.384 108.800 -0.008 0.000 2.130 51 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 51 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 51 G C 0.343 175.241 174.900 -0.004 0.000 0.999 51 G CA 0.344 45.441 45.100 -0.005 0.000 0.686 51 G HN 0.595 nan 8.290 nan 0.000 0.515 52 R N -1.990 118.507 120.500 -0.005 0.000 2.733 52 R HA 0.543 4.883 4.340 -0.001 0.000 0.272 52 R C -1.159 175.138 176.300 -0.004 0.000 1.029 52 R CA -1.017 55.080 56.100 -0.004 0.000 0.888 52 R CB 0.228 30.526 30.300 -0.003 0.000 1.251 52 R HN -0.006 nan 8.270 nan 0.000 0.464 53 N N 0.819 119.517 118.700 -0.004 0.000 2.448 53 N HA 0.042 4.781 4.740 -0.001 0.000 0.250 53 N C 0.640 176.147 175.510 -0.004 0.000 1.136 53 N CA 0.304 53.351 53.050 -0.005 0.000 0.953 53 N CB 1.299 39.784 38.487 -0.005 0.000 1.251 53 N HN 0.681 nan 8.380 nan 0.000 0.502 54 T N 0.019 114.570 114.554 -0.005 0.000 3.009 54 T HA -0.011 4.339 4.350 -0.001 0.000 0.258 54 T C 0.967 175.665 174.700 -0.003 0.000 1.063 54 T CA 0.419 62.518 62.100 -0.002 0.000 1.139 54 T CB -0.148 68.719 68.868 -0.001 0.000 0.890 54 T HN 0.527 nan 8.240 nan 0.000 0.471 55 N N 0.671 119.367 118.700 -0.008 0.000 2.818 55 N HA -0.142 4.598 4.740 -0.001 0.000 0.250 55 N C 0.896 176.401 175.510 -0.009 0.000 1.108 55 N CA 1.522 54.566 53.050 -0.010 0.000 0.745 55 N CB -1.610 36.874 38.487 -0.005 0.000 1.104 55 N HN 1.256 nan 8.380 nan 0.000 0.557 56 G N -2.591 106.202 108.800 -0.011 0.000 2.148 56 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.254 56 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.254 56 G C -0.120 174.790 174.900 0.017 0.000 0.981 56 G CA 0.414 45.510 45.100 -0.007 0.000 0.670 56 G HN 1.012 nan 8.290 nan 0.000 0.528 57 V N 1.425 121.350 119.914 0.018 0.000 2.709 57 V HA 0.808 4.927 4.120 -0.001 0.000 0.308 57 V C 0.403 176.511 176.094 0.024 0.000 1.062 57 V CA -0.410 61.906 62.300 0.027 0.000 0.901 57 V CB 1.958 33.793 31.823 0.021 0.000 1.003 57 V HN 0.769 nan 8.190 nan 0.000 0.425 58 I N 0.758 121.346 120.570 0.031 0.000 3.145 58 I HA 0.904 5.074 4.170 -0.001 0.000 0.313 58 I C 0.194 176.326 176.117 0.024 0.000 1.122 58 I CA -0.624 60.691 61.300 0.025 0.000 0.987 58 I CB 2.549 40.565 38.000 0.027 0.000 1.236 58 I HN 0.658 nan 8.210 nan 0.000 0.453 59 T N -0.923 113.642 114.554 0.019 0.000 2.862 59 T HA 0.333 4.682 4.350 -0.001 0.000 0.276 59 T C 0.779 175.492 174.700 0.022 0.000 0.974 59 T CA -0.372 61.739 62.100 0.017 0.000 0.966 59 T CB 1.748 70.623 68.868 0.012 0.000 1.072 59 T HN 0.905 nan 8.240 nan 0.000 0.538 60 K N 0.147 120.558 120.400 0.019 0.000 2.032 60 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 60 K C 1.602 178.220 176.600 0.030 0.000 1.048 60 K CA 1.968 58.268 56.287 0.022 0.000 0.927 60 K CB -0.428 32.081 32.500 0.014 0.000 0.712 60 K HN 0.600 nan 8.250 nan 0.000 0.441 61 D N 0.556 120.969 120.400 0.023 0.000 2.144 61 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 61 D C 1.708 178.027 176.300 0.032 0.000 0.984 61 D CA 1.195 55.210 54.000 0.024 0.000 0.834 61 D CB -0.059 40.749 40.800 0.013 0.000 0.955 61 D HN 0.392 nan 8.370 nan 0.000 0.465 62 E N 0.251 120.467 120.200 0.025 0.000 2.106 62 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 62 E C 2.075 178.696 176.600 0.035 0.000 0.984 62 E CA 0.912 57.325 56.400 0.021 0.000 0.806 62 E CB 0.003 29.710 29.700 0.012 0.000 0.750 62 E HN 0.196 nan 8.360 nan 0.000 0.458 63 A N 1.068 123.917 122.820 0.049 0.000 1.902 63 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 63 A C 1.884 179.546 177.584 0.130 0.000 1.181 63 A CA 1.475 53.556 52.037 0.073 0.000 0.623 63 A CB -0.361 18.675 19.000 0.061 0.000 0.818 63 A HN 0.159 nan 8.150 nan 0.000 0.443 64 E N -0.686 119.591 120.200 0.129 0.000 2.150 64 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 64 E C 2.032 178.747 176.600 0.191 0.000 0.985 64 E CA 1.237 57.757 56.400 0.199 0.000 0.814 64 E CB -0.050 29.728 29.700 0.130 0.000 0.752 64 E HN 0.687 nan 8.360 nan 0.000 0.466 65 K N 0.901 121.369 120.400 0.112 0.000 2.062 65 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 65 K C 1.995 178.659 176.600 0.106 0.000 1.051 65 K CA 0.721 57.058 56.287 0.083 0.000 0.941 65 K CB 0.040 32.563 32.500 0.038 0.000 0.719 65 K HN 0.068 nan 8.250 nan 0.000 0.440 66 L N 0.319 121.597 121.223 0.092 0.000 2.083 66 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 66 L C 2.421 179.459 176.870 0.281 0.000 1.083 66 L CA 0.846 55.720 54.840 0.056 0.000 0.752 66 L CB -0.491 41.494 42.059 -0.123 0.000 0.899 66 L HN 0.227 nan 8.230 nan 0.000 0.433 67 F N 1.552 121.608 119.950 0.175 0.000 2.102 67 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 67 F C 2.463 178.459 175.800 0.328 0.000 1.105 67 F CA 1.403 59.578 58.000 0.290 0.000 1.239 67 F CB -0.599 38.557 39.000 0.260 0.000 0.991 67 F HN 0.122 nan 8.300 nan 0.000 0.474 68 N N 0.505 119.355 118.700 0.250 0.000 2.104 68 N HA -0.203 4.537 4.740 -0.001 0.000 0.190 68 N C 1.854 177.453 175.510 0.148 0.000 1.024 68 N CA 1.563 54.716 53.050 0.172 0.000 0.853 68 N CB -0.554 37.983 38.487 0.082 0.000 1.008 68 N HN 0.513 nan 8.380 nan 0.000 0.424 69 Q N 0.329 120.217 119.800 0.146 0.000 2.079 69 Q HA -0.098 4.241 4.340 -0.001 0.000 0.200 69 Q C 1.132 177.215 176.000 0.137 0.000 0.974 69 Q CA 1.091 56.963 55.803 0.116 0.000 0.840 69 Q CB 0.029 28.823 28.738 0.094 0.000 0.898 69 Q HN 0.344 nan 8.270 nan 0.000 0.430 70 D N -0.157 120.378 120.400 0.224 0.000 2.144 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 70 D C 1.975 178.416 176.300 0.235 0.000 0.978 70 D CA 0.880 55.021 54.000 0.235 0.000 0.833 70 D CB -0.093 40.897 40.800 0.316 0.000 0.961 70 D HN 0.059 nan 8.370 nan 0.000 0.470 71 V N 1.194 121.219 119.914 0.184 0.000 2.307 71 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 71 V C 2.177 178.266 176.094 -0.009 0.000 1.045 71 V CA 1.820 64.114 62.300 -0.010 0.000 1.024 71 V CB -0.484 31.031 31.823 -0.512 0.000 0.651 71 V HN 0.085 nan 8.190 nan 0.000 0.449 72 D N 0.439 120.855 120.400 0.028 0.000 2.123 72 D HA -0.178 4.461 4.640 -0.001 0.000 0.196 72 D C 2.109 178.415 176.300 0.012 0.000 0.992 72 D CA 1.688 55.704 54.000 0.027 0.000 0.833 72 D CB -0.161 40.669 40.800 0.052 0.000 0.954 72 D HN 0.366 nan 8.370 nan 0.000 0.455 73 A N 0.500 123.336 122.820 0.027 0.000 1.883 73 A HA 0.000 4.320 4.320 -0.001 0.000 0.217 73 A C 2.419 179.995 177.584 -0.013 0.000 1.186 73 A CA 2.461 54.502 52.037 0.007 0.000 0.624 73 A CB -1.180 17.828 19.000 0.013 0.000 0.822 73 A HN 0.336 nan 8.150 nan 0.000 0.444 74 A N -0.625 122.198 122.820 0.005 0.000 1.908 74 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 74 A C 2.254 179.804 177.584 -0.056 0.000 1.181 74 A CA 1.899 53.935 52.037 -0.002 0.000 0.627 74 A CB -0.981 18.069 19.000 0.084 0.000 0.818 74 A HN 0.409 nan 8.150 nan 0.000 0.445 75 V N -0.255 119.617 119.914 -0.069 0.000 2.295 75 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 75 V C 2.629 178.621 176.094 -0.170 0.000 1.049 75 V CA 2.268 64.479 62.300 -0.148 0.000 1.024 75 V CB -0.775 30.987 31.823 -0.101 0.000 0.648 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N -0.067 120.376 120.500 -0.096 0.000 2.120 76 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 76 R C 2.415 178.663 176.300 -0.086 0.000 1.123 76 R CA 1.298 57.348 56.100 -0.082 0.000 0.975 76 R CB -0.697 29.576 30.300 -0.044 0.000 0.866 76 R HN 0.612 nan 8.270 nan 0.000 0.446 77 G N 0.869 109.622 108.800 -0.079 0.000 2.418 77 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 77 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 77 G C 1.408 176.255 174.900 -0.088 0.000 1.158 77 G CA 0.481 45.539 45.100 -0.069 0.000 0.771 77 G HN 0.169 nan 8.290 nan 0.000 0.545 78 I N 0.434 120.923 120.570 -0.135 0.000 2.179 78 I HA -0.126 4.044 4.170 -0.001 0.000 0.242 78 I C 2.609 178.623 176.117 -0.172 0.000 1.088 78 I CA 0.788 61.985 61.300 -0.170 0.000 1.357 78 I CB -0.142 37.667 38.000 -0.318 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N -0.143 120.954 121.223 -0.210 0.000 2.275 79 L HA -0.145 4.195 4.340 -0.001 0.000 0.215 79 L C 2.433 179.261 176.870 -0.070 0.000 1.119 79 L CA 1.035 55.789 54.840 -0.144 0.000 0.790 79 L CB -0.506 41.469 42.059 -0.140 0.000 0.919 79 L HN 0.179 nan 8.230 nan 0.000 0.443 80 R N -0.448 120.013 120.500 -0.064 0.000 2.280 80 R HA 0.055 4.395 4.340 -0.001 0.000 0.195 80 R C 0.677 176.959 176.300 -0.029 0.000 0.935 80 R CA -0.117 55.960 56.100 -0.039 0.000 1.033 80 R CB 0.113 30.392 30.300 -0.036 0.000 0.964 80 R HN 0.243 nan 8.270 nan 0.000 0.489 81 N N 0.591 119.270 118.700 -0.034 0.000 2.419 81 N HA 0.067 4.806 4.740 -0.001 0.000 0.264 81 N C 0.484 175.989 175.510 -0.008 0.000 1.031 81 N CA 0.128 53.166 53.050 -0.020 0.000 0.951 81 N CB 1.759 40.232 38.487 -0.023 0.000 1.101 81 N HN 0.008 nan 8.380 nan 0.000 0.488 82 A N 4.511 127.329 122.820 -0.002 0.000 1.978 82 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 82 A C 1.889 179.480 177.584 0.011 0.000 1.170 82 A CA 1.542 53.582 52.037 0.005 0.000 0.636 82 A CB -0.052 18.950 19.000 0.004 0.000 0.810 82 A HN 0.743 nan 8.150 nan 0.000 0.448 83 K N -0.701 119.706 120.400 0.011 0.000 2.211 83 K HA 0.253 4.572 4.320 -0.001 0.000 0.201 83 K C 1.637 178.253 176.600 0.026 0.000 1.052 83 K CA 0.632 56.930 56.287 0.017 0.000 0.973 83 K CB -0.096 32.415 32.500 0.018 0.000 0.766 83 K HN 0.485 nan 8.250 nan 0.000 0.466 84 L N 0.184 121.421 121.223 0.023 0.000 2.202 84 L HA 0.069 4.409 4.340 -0.001 0.000 0.205 84 L C 2.322 179.235 176.870 0.072 0.000 1.083 84 L CA 0.598 55.461 54.840 0.040 0.000 0.790 84 L CB -0.306 41.761 42.059 0.014 0.000 0.942 84 L HN 0.060 nan 8.230 nan 0.000 0.452 85 K N 0.873 121.299 120.400 0.044 0.000 2.034 85 K HA -0.197 4.122 4.320 -0.001 0.000 0.214 85 K C -0.529 176.144 176.600 0.122 0.000 1.051 85 K CA 1.993 58.322 56.287 0.069 0.000 0.931 85 K CB -0.819 31.698 32.500 0.030 0.000 0.715 85 K HN 0.167 nan 8.250 nan 0.000 0.446 86 P HA -0.131 nan 4.420 nan 0.000 0.216 86 P C 1.430 178.783 177.300 0.087 0.000 1.150 86 P CA 1.028 64.172 63.100 0.073 0.000 0.837 86 P CB 0.006 31.733 31.700 0.044 0.000 0.786 87 V N -1.110 118.863 119.914 0.098 0.000 2.270 87 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 87 V C 2.431 178.611 176.094 0.144 0.000 1.043 87 V CA 1.728 64.090 62.300 0.104 0.000 1.014 87 V CB -1.592 30.287 31.823 0.093 0.000 0.645 87 V HN -0.019 nan 8.190 nan 0.000 0.447 88 Y N 1.626 121.957 120.300 0.051 0.000 2.102 88 Y HA -0.323 4.226 4.550 -0.003 0.000 0.280 88 Y C 2.386 178.317 175.900 0.050 0.000 1.178 88 Y CA 2.283 60.416 58.100 0.054 0.000 1.146 88 Y CB -0.399 38.082 38.460 0.036 0.000 0.968 88 Y HN 0.314 nan 8.280 nan 0.000 0.504 89 D N -0.938 119.567 120.400 0.175 0.000 2.218 89 D HA -0.151 4.488 4.640 -0.001 0.000 0.204 89 D C 2.354 178.665 176.300 0.019 0.000 0.976 89 D CA 1.533 55.584 54.000 0.084 0.000 0.853 89 D CB -0.404 40.461 40.800 0.108 0.000 0.939 89 D HN 0.503 nan 8.370 nan 0.000 0.481 90 S N -0.739 114.982 115.700 0.035 0.000 2.496 90 S HA 0.042 4.511 4.470 -0.001 0.000 0.224 90 S C 1.003 175.634 174.600 0.051 0.000 0.996 90 S CA -0.168 58.056 58.200 0.041 0.000 0.927 90 S CB -0.062 63.170 63.200 0.053 0.000 0.774 90 S HN 0.075 nan 8.310 nan 0.000 0.524 91 L N 2.876 124.104 121.223 0.007 0.000 2.421 91 L HA 0.377 4.716 4.340 -0.001 0.000 0.263 91 L C 0.561 177.386 176.870 -0.075 0.000 1.122 91 L CA -0.942 53.905 54.840 0.011 0.000 0.804 91 L CB 0.474 42.520 42.059 -0.022 0.000 1.150 91 L HN 0.371 nan 8.230 nan 0.000 0.457 92 D N 0.888 121.244 120.400 -0.074 0.000 2.398 92 D HA 0.101 4.740 4.640 -0.001 0.000 0.247 92 D C 0.772 176.968 176.300 -0.172 0.000 1.227 92 D CA -0.120 53.814 54.000 -0.111 0.000 0.980 92 D CB 1.292 42.020 40.800 -0.121 0.000 1.106 92 D HN 0.564 nan 8.370 nan 0.000 0.493 93 A N 0.657 123.390 122.820 -0.145 0.000 1.883 93 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 93 A C 2.391 179.860 177.584 -0.192 0.000 1.186 93 A CA 1.912 53.870 52.037 -0.132 0.000 0.624 93 A CB -0.998 17.973 19.000 -0.048 0.000 0.822 93 A HN 0.444 nan 8.150 nan 0.000 0.444 94 V N -0.050 119.680 119.914 -0.307 0.000 2.295 94 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 94 V C 2.596 178.348 176.094 -0.571 0.000 1.049 94 V CA 2.259 64.197 62.300 -0.603 0.000 1.024 94 V CB -0.854 30.488 31.823 -0.802 0.000 0.648 94 V HN 0.536 nan 8.190 nan 0.000 0.447 95 R N -0.355 119.884 120.500 -0.435 0.000 2.148 95 R HA -0.071 4.268 4.340 -0.001 0.000 0.227 95 R C 2.492 178.646 176.300 -0.244 0.000 1.103 95 R CA 0.964 56.845 56.100 -0.364 0.000 0.983 95 R CB -0.326 29.861 30.300 -0.189 0.000 0.874 95 R HN 0.474 nan 8.270 nan 0.000 0.451 96 R N 0.471 120.833 120.500 -0.230 0.000 2.096 96 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 96 R C 2.312 178.569 176.300 -0.071 0.000 1.127 96 R CA 1.442 57.416 56.100 -0.210 0.000 0.968 96 R CB -0.320 29.732 30.300 -0.413 0.000 0.861 96 R HN 0.205 nan 8.270 nan 0.000 0.440 97 A N 1.025 123.762 122.820 -0.138 0.000 1.933 97 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 97 A C 2.328 179.817 177.584 -0.159 0.000 1.175 97 A CA 1.624 53.613 52.037 -0.079 0.000 0.628 97 A CB -0.533 18.491 19.000 0.042 0.000 0.814 97 A HN 0.405 nan 8.150 nan 0.000 0.444 98 A N -0.651 121.944 122.820 -0.375 0.000 1.933 98 A HA -0.013 4.306 4.320 -0.001 0.000 0.218 98 A C 2.108 179.513 177.584 -0.299 0.000 1.175 98 A CA 1.664 53.356 52.037 -0.575 0.000 0.628 98 A CB -0.507 17.600 19.000 -1.490 0.000 0.814 98 A HN 0.624 nan 8.150 nan 0.000 0.444 99 L N -0.215 120.976 121.223 -0.053 0.000 2.109 99 L HA -0.013 4.326 4.340 -0.001 0.000 0.207 99 L C 2.166 179.106 176.870 0.116 0.000 1.086 99 L CA 1.480 56.452 54.840 0.220 0.000 0.760 99 L CB -0.334 41.927 42.059 0.336 0.000 0.910 99 L HN 0.419 nan 8.230 nan 0.000 0.437 100 I N -0.337 120.291 120.570 0.096 0.000 2.226 100 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 100 I C 2.364 178.522 176.117 0.068 0.000 1.100 100 I CA 1.251 62.595 61.300 0.073 0.000 1.374 100 I CB -0.614 37.415 38.000 0.049 0.000 1.057 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.425 120.142 118.700 0.028 0.000 2.069 101 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 101 N C 1.965 177.546 175.510 0.120 0.000 1.031 101 N CA 1.866 54.952 53.050 0.060 0.000 0.852 101 N CB -0.117 38.396 38.487 0.045 0.000 1.018 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N -0.069 119.553 119.600 0.037 0.000 2.117 102 M HA -0.130 4.349 4.480 -0.001 0.000 0.262 102 M C 2.241 178.496 176.300 -0.075 0.000 1.065 102 M CA 1.081 56.315 55.300 -0.110 0.000 1.114 102 M CB -0.202 32.200 32.600 -0.330 0.000 1.361 102 M HN -0.055 nan 8.290 nan 0.000 0.408 103 V N -0.206 119.701 119.914 -0.010 0.000 2.427 103 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 103 V C 2.110 178.239 176.094 0.059 0.000 1.051 103 V CA 1.668 63.966 62.300 -0.003 0.000 1.048 103 V CB -0.741 31.082 31.823 0.001 0.000 0.666 103 V HN 0.369 nan 8.190 nan 0.000 0.456 104 F N 0.724 120.664 119.950 -0.016 0.000 2.171 104 F HA -0.229 4.297 4.527 -0.002 0.000 0.300 104 F C 2.513 178.336 175.800 0.037 0.000 1.090 104 F CA 2.343 60.356 58.000 0.022 0.000 1.293 104 F CB -0.133 38.900 39.000 0.054 0.000 1.013 104 F HN 0.149 nan 8.300 nan 0.000 0.486 105 Q N 0.091 120.056 119.800 0.275 0.000 2.062 105 Q HA -0.157 4.182 4.340 -0.001 0.000 0.196 105 Q C 2.001 178.047 176.000 0.077 0.000 0.967 105 Q CA 1.927 57.853 55.803 0.205 0.000 0.832 105 Q CB -0.093 28.799 28.738 0.256 0.000 0.899 105 Q HN 0.613 nan 8.270 nan 0.000 0.442 106 M N -2.304 117.301 119.600 0.009 0.000 2.313 106 M HA 0.404 4.883 4.480 -0.001 0.000 0.273 106 M C 0.427 176.712 176.300 -0.026 0.000 1.049 106 M CA 0.520 55.815 55.300 -0.009 0.000 1.004 106 M CB 1.251 33.831 32.600 -0.033 0.000 1.461 106 M HN 0.108 nan 8.290 nan 0.000 0.514 107 G N 2.349 111.121 108.800 -0.047 0.000 2.722 107 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.686 107 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.686 107 G C 0.019 174.893 174.900 -0.043 0.000 1.282 107 G CA 0.099 45.167 45.100 -0.052 0.000 0.817 107 G HN 0.626 nan 8.290 nan 0.000 0.605 108 E N 0.000 120.176 120.200 -0.041 0.000 2.097 108 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 108 E C 2.380 178.970 176.600 -0.017 0.000 1.000 108 E CA 2.320 58.700 56.400 -0.034 0.000 0.804 108 E CB -0.280 29.399 29.700 -0.036 0.000 0.740 108 E HN 0.664 nan 8.360 nan 0.000 0.454 109 T N 0.089 114.636 114.554 -0.010 0.000 2.708 109 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 109 T C 1.776 176.495 174.700 0.032 0.000 1.037 109 T CA 1.323 63.428 62.100 0.007 0.000 1.146 109 T CB -0.841 68.030 68.868 0.005 0.000 0.865 109 T HN 0.444 nan 8.240 nan 0.000 0.435 110 G N 1.397 110.216 108.800 0.032 0.000 2.514 110 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 110 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 110 G C 1.709 176.686 174.900 0.128 0.000 1.198 110 G CA 1.249 46.396 45.100 0.079 0.000 0.780 110 G HN 0.453 nan 8.290 nan 0.000 0.565 111 V N 1.644 121.554 119.914 -0.007 0.000 2.427 111 V HA -0.085 4.034 4.120 -0.001 0.000 0.248 111 V C 3.323 179.447 176.094 0.049 0.000 1.051 111 V CA 1.805 64.044 62.300 -0.101 0.000 1.048 111 V CB -0.968 30.737 31.823 -0.197 0.000 0.666 111 V HN 0.497 nan 8.190 nan 0.000 0.456 112 A N 0.815 123.663 122.820 0.046 0.000 2.032 112 A HA -0.145 4.174 4.320 -0.001 0.000 0.221 112 A C 2.280 179.920 177.584 0.093 0.000 1.165 112 A CA 1.865 53.934 52.037 0.053 0.000 0.645 112 A CB -0.988 18.028 19.000 0.028 0.000 0.807 112 A HN 0.574 nan 8.150 nan 0.000 0.453 113 G N -2.163 106.723 108.800 0.144 0.000 2.650 113 G HA2 0.124 4.083 3.960 -0.001 0.000 0.214 113 G HA3 0.124 4.083 3.960 -0.001 0.000 0.214 113 G C 0.350 175.335 174.900 0.141 0.000 1.136 113 G CA -0.001 45.172 45.100 0.122 0.000 0.789 113 G HN 0.367 nan 8.290 nan 0.000 0.536 114 F N 2.316 122.247 119.950 -0.032 0.000 2.733 114 F HA 0.243 4.768 4.527 -0.002 0.000 0.344 114 F C 1.972 177.752 175.800 -0.033 0.000 1.179 114 F CA -0.597 57.384 58.000 -0.031 0.000 1.316 114 F CB -0.516 38.452 39.000 -0.053 0.000 1.577 114 F HN -0.076 nan 8.300 nan 0.000 0.591 115 T N -0.498 114.113 114.554 0.095 0.000 2.592 115 T HA -0.288 4.061 4.350 -0.001 0.000 0.267 115 T C 2.031 176.751 174.700 0.033 0.000 1.060 115 T CA 1.987 64.116 62.100 0.048 0.000 1.167 115 T CB -0.105 68.773 68.868 0.017 0.000 0.863 115 T HN 0.352 nan 8.240 nan 0.000 0.431 116 N N 1.034 119.746 118.700 0.020 0.000 2.120 116 N HA -0.041 4.698 4.740 -0.001 0.000 0.188 116 N C 2.215 177.734 175.510 0.015 0.000 1.024 116 N CA 1.199 54.253 53.050 0.007 0.000 0.852 116 N CB -0.586 37.897 38.487 -0.007 0.000 1.003 116 N HN 0.319 nan 8.380 nan 0.000 0.424 117 S N 1.403 117.136 115.700 0.054 0.000 2.368 117 S HA 0.031 4.501 4.470 -0.001 0.000 0.225 117 S C 2.183 176.770 174.600 -0.021 0.000 1.030 117 S CA 0.576 58.800 58.200 0.040 0.000 0.999 117 S CB -0.264 63.013 63.200 0.129 0.000 0.844 117 S HN 0.242 nan 8.310 nan 0.000 0.459 118 L N 1.134 122.359 121.223 0.003 0.000 2.083 118 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 118 L C 2.740 179.595 176.870 -0.025 0.000 1.083 118 L CA 1.348 56.175 54.840 -0.021 0.000 0.752 118 L CB -0.468 41.598 42.059 0.012 0.000 0.899 118 L HN 0.270 nan 8.230 nan 0.000 0.433 119 R N 0.400 120.887 120.500 -0.020 0.000 2.092 119 R HA -0.133 4.206 4.340 -0.001 0.000 0.231 119 R C 2.290 178.552 176.300 -0.064 0.000 1.119 119 R CA 1.304 57.383 56.100 -0.034 0.000 0.970 119 R CB -0.121 30.164 30.300 -0.026 0.000 0.864 119 R HN 0.286 nan 8.270 nan 0.000 0.440 120 M N 0.485 120.045 119.600 -0.068 0.000 2.175 120 M HA -0.138 4.342 4.480 -0.001 0.000 0.264 120 M C 2.191 178.399 176.300 -0.152 0.000 1.063 120 M CA 1.469 56.706 55.300 -0.104 0.000 1.119 120 M CB -0.132 32.423 32.600 -0.075 0.000 1.377 120 M HN 0.176 nan 8.290 nan 0.000 0.415 121 L N -0.359 120.803 121.223 -0.100 0.000 2.046 121 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 121 L C 2.645 179.465 176.870 -0.082 0.000 1.077 121 L CA 1.404 56.216 54.840 -0.047 0.000 0.747 121 L CB -0.675 41.362 42.059 -0.036 0.000 0.896 121 L HN 0.390 nan 8.230 nan 0.000 0.432 122 Q N -0.106 119.658 119.800 -0.060 0.000 2.181 122 Q HA -0.252 4.087 4.340 -0.001 0.000 0.205 122 Q C 2.018 177.945 176.000 -0.121 0.000 0.980 122 Q CA 1.433 57.206 55.803 -0.049 0.000 0.862 122 Q CB 0.094 28.817 28.738 -0.026 0.000 0.905 122 Q HN 0.540 nan 8.270 nan 0.000 0.429 123 Q N -0.309 119.381 119.800 -0.183 0.000 2.444 123 Q HA -0.003 4.336 4.340 -0.001 0.000 0.206 123 Q C -0.378 175.383 176.000 -0.397 0.000 0.948 123 Q CA 0.253 55.922 55.803 -0.223 0.000 0.946 123 Q CB 0.442 29.071 28.738 -0.182 0.000 1.027 123 Q HN 0.210 nan 8.270 nan 0.000 0.513 124 K N -0.026 119.959 120.400 -0.691 0.000 3.192 124 K HA -0.197 4.122 4.320 -0.001 0.000 0.278 124 K C -0.699 175.061 176.600 -1.399 0.000 1.164 124 K CA 0.553 55.959 56.287 -1.469 0.000 0.816 124 K CB -1.360 30.615 32.500 -0.875 0.000 1.256 124 K HN 0.197 nan 8.250 nan 0.000 0.497 125 R N 0.397 120.405 120.500 -0.819 0.000 3.171 125 R HA 0.122 4.461 4.340 -0.001 0.000 0.241 125 R C 0.700 176.842 176.300 -0.263 0.000 1.421 125 R CA -0.377 55.455 56.100 -0.448 0.000 1.444 125 R CB -0.208 29.948 30.300 -0.239 0.000 1.247 125 R HN 0.267 nan 8.270 nan 0.000 0.636 126 W N 0.796 122.097 121.300 0.001 0.000 2.333 126 W HA -0.178 4.482 4.660 0.000 0.000 0.316 126 W C 1.163 177.694 176.519 0.019 0.000 1.215 126 W CA 0.575 57.929 57.345 0.015 0.000 1.278 126 W CB -0.114 29.365 29.460 0.032 0.000 1.154 126 W HN 0.372 nan 8.180 nan 0.000 0.486 127 D N 0.341 120.867 120.400 0.211 0.000 2.117 127 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 127 D C 1.768 178.116 176.300 0.080 0.000 0.987 127 D CA 1.647 55.725 54.000 0.130 0.000 0.829 127 D CB -0.544 40.311 40.800 0.091 0.000 0.961 127 D HN 0.273 nan 8.370 nan 0.000 0.460 128 E N 0.379 120.603 120.200 0.041 0.000 2.106 128 E HA -0.066 4.283 4.350 -0.001 0.000 0.192 128 E C 2.076 178.691 176.600 0.025 0.000 0.984 128 E CA 1.033 57.442 56.400 0.014 0.000 0.806 128 E CB -0.081 29.607 29.700 -0.019 0.000 0.750 128 E HN 0.226 nan 8.360 nan 0.000 0.458 129 A N 1.323 124.166 122.820 0.039 0.000 1.902 129 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 129 A C 2.382 180.012 177.584 0.076 0.000 1.181 129 A CA 1.625 53.686 52.037 0.040 0.000 0.623 129 A CB -0.697 18.326 19.000 0.038 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.443 130 A N -0.644 122.246 122.820 0.117 0.000 1.933 130 A HA 0.018 4.337 4.320 -0.001 0.000 0.218 130 A C 2.214 179.839 177.584 0.069 0.000 1.175 130 A CA 1.749 53.865 52.037 0.131 0.000 0.628 130 A CB -0.782 18.306 19.000 0.147 0.000 0.814 130 A HN 0.363 nan 8.150 nan 0.000 0.444 131 V N 0.916 120.854 119.914 0.039 0.000 2.307 131 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 131 V C 2.491 178.579 176.094 -0.010 0.000 1.045 131 V CA 2.044 64.340 62.300 -0.006 0.000 1.024 131 V CB -0.860 30.960 31.823 -0.006 0.000 0.651 131 V HN 0.750 nan 8.190 nan 0.000 0.449 132 N N 0.238 118.951 118.700 0.022 0.000 2.166 132 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 132 N C 1.911 177.477 175.510 0.093 0.000 1.019 132 N CA 1.358 54.428 53.050 0.034 0.000 0.856 132 N CB -0.066 38.441 38.487 0.034 0.000 0.993 132 N HN 0.420 nan 8.380 nan 0.000 0.426 133 L N 0.828 122.147 121.223 0.161 0.000 2.127 133 L HA -0.134 4.205 4.340 -0.001 0.000 0.211 133 L C 2.508 179.567 176.870 0.316 0.000 1.089 133 L CA 1.217 56.267 54.840 0.350 0.000 0.757 133 L CB -0.372 41.927 42.059 0.399 0.000 0.899 133 L HN 0.187 nan 8.230 nan 0.000 0.434 134 A N -0.597 122.228 122.820 0.009 0.000 2.066 134 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 134 A C 1.249 178.665 177.584 -0.279 0.000 1.157 134 A CA 0.746 52.533 52.037 -0.417 0.000 0.670 134 A CB -0.213 18.322 19.000 -0.774 0.000 0.804 134 A HN 0.256 nan 8.150 nan 0.000 0.453 135 K N 1.854 122.208 120.400 -0.076 0.000 2.307 135 K HA 0.254 4.573 4.320 -0.001 0.000 0.240 135 K C -0.613 176.008 176.600 0.035 0.000 1.214 135 K CA 0.273 56.542 56.287 -0.030 0.000 1.149 135 K CB -0.193 32.285 32.500 -0.036 0.000 1.668 135 K HN 0.508 nan 8.250 nan 0.000 0.314 136 S N -0.844 114.934 115.700 0.130 0.000 2.588 136 S HA 0.277 4.746 4.470 -0.001 0.000 0.269 136 S C 0.577 175.323 174.600 0.244 0.000 1.157 136 S CA -1.140 57.160 58.200 0.167 0.000 0.824 136 S CB 2.068 65.474 63.200 0.345 0.000 1.126 136 S HN 0.509 nan 8.310 nan 0.000 0.464 137 R N -0.239 120.384 120.500 0.206 0.000 2.081 137 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 137 R C 1.908 178.393 176.300 0.309 0.000 1.131 137 R CA 2.063 58.288 56.100 0.208 0.000 0.960 137 R CB -0.541 29.858 30.300 0.165 0.000 0.856 137 R HN 0.781 nan 8.270 nan 0.000 0.436 138 W N 0.800 122.233 121.300 0.222 0.000 2.302 138 W HA -0.333 4.327 4.660 0.000 0.000 0.320 138 W C 1.924 178.578 176.519 0.225 0.000 1.241 138 W CA 2.077 59.571 57.345 0.248 0.000 1.264 138 W CB -1.096 28.593 29.460 0.382 0.000 1.154 138 W HN 0.235 nan 8.180 nan 0.000 0.483 139 Y N 1.480 121.790 120.300 0.015 0.000 2.181 139 Y HA -0.231 4.318 4.550 -0.001 0.000 0.288 139 Y C 2.181 177.994 175.900 -0.144 0.000 1.146 139 Y CA 2.735 60.672 58.100 -0.271 0.000 1.164 139 Y CB -0.972 37.434 38.460 -0.091 0.000 0.982 139 Y HN 0.031 nan 8.280 nan 0.000 0.515 140 N N -0.593 118.171 118.700 0.106 0.000 2.244 140 N HA -0.163 4.577 4.740 -0.001 0.000 0.183 140 N C 1.635 177.107 175.510 -0.063 0.000 1.016 140 N CA 1.320 54.382 53.050 0.019 0.000 0.866 140 N CB -0.049 38.503 38.487 0.109 0.000 0.980 140 N HN 0.380 nan 8.380 nan 0.000 0.430 141 Q N -0.511 119.273 119.800 -0.027 0.000 2.163 141 Q HA 0.058 4.398 4.340 -0.001 0.000 0.198 141 Q C 0.498 176.448 176.000 -0.083 0.000 0.954 141 Q CA 1.065 56.852 55.803 -0.026 0.000 0.851 141 Q CB 0.005 28.768 28.738 0.042 0.000 0.928 141 Q HN 0.422 nan 8.270 nan 0.000 0.459 142 T N -1.507 112.956 114.554 -0.152 0.000 3.401 142 T HA 0.293 4.643 4.350 -0.001 0.000 0.341 142 T C -2.291 172.181 174.700 -0.379 0.000 1.674 142 T CA -1.633 60.353 62.100 -0.189 0.000 1.600 142 T CB 1.282 70.105 68.868 -0.076 0.000 0.974 142 T HN -0.108 nan 8.240 nan 0.000 0.672 143 P HA -0.094 nan 4.420 nan 0.000 0.216 143 P C 1.288 178.313 177.300 -0.457 0.000 1.153 143 P CA 1.097 63.795 63.100 -0.669 0.000 0.848 143 P CB 0.220 31.544 31.700 -0.626 0.000 0.787 144 N N -0.333 118.197 118.700 -0.282 0.000 2.142 144 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 144 N C 2.020 177.424 175.510 -0.176 0.000 1.023 144 N CA 0.848 53.779 53.050 -0.199 0.000 0.852 144 N CB -0.650 37.754 38.487 -0.139 0.000 0.998 144 N HN 0.169 nan 8.380 nan 0.000 0.424 145 R N 0.956 121.364 120.500 -0.152 0.000 2.075 145 R HA 0.011 4.351 4.340 -0.001 0.000 0.232 145 R C 1.996 178.239 176.300 -0.096 0.000 1.126 145 R CA 1.241 57.303 56.100 -0.064 0.000 0.963 145 R CB -0.191 30.127 30.300 0.029 0.000 0.858 145 R HN 0.144 nan 8.270 nan 0.000 0.435 146 A N 1.607 124.210 122.820 -0.361 0.000 1.908 146 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 146 A C 2.000 179.446 177.584 -0.231 0.000 1.181 146 A CA 1.699 53.319 52.037 -0.696 0.000 0.627 146 A CB -0.362 17.860 19.000 -1.298 0.000 0.818 146 A HN 0.354 nan 8.150 nan 0.000 0.445 147 K N -0.655 119.654 120.400 -0.150 0.000 2.097 147 K HA -0.135 4.184 4.320 -0.001 0.000 0.206 147 K C 2.267 178.867 176.600 0.001 0.000 1.049 147 K CA 1.379 57.663 56.287 -0.005 0.000 0.933 147 K CB -0.208 32.274 32.500 -0.030 0.000 0.717 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 R N 0.545 121.011 120.500 -0.058 0.000 2.081 148 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 148 R C 2.353 178.716 176.300 0.105 0.000 1.131 148 R CA 1.208 57.245 56.100 -0.105 0.000 0.960 148 R CB -0.422 29.655 30.300 -0.372 0.000 0.856 148 R HN 0.016 nan 8.270 nan 0.000 0.436 149 V N 1.335 121.374 119.914 0.207 0.000 2.358 149 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 149 V C 2.259 178.507 176.094 0.256 0.000 1.047 149 V CA 1.599 64.058 62.300 0.265 0.000 1.035 149 V CB -0.358 31.739 31.823 0.457 0.000 0.658 149 V HN 0.241 nan 8.190 nan 0.000 0.452 150 I N 0.082 120.861 120.570 0.348 0.000 2.226 150 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 150 I C 2.514 178.775 176.117 0.240 0.000 1.100 150 I CA 1.764 63.293 61.300 0.382 0.000 1.374 150 I CB -0.596 37.583 38.000 0.298 0.000 1.057 150 I HN 0.287 nan 8.210 nan 0.000 0.413 151 T N -0.121 114.516 114.554 0.138 0.000 2.833 151 T HA -0.145 4.204 4.350 -0.001 0.000 0.269 151 T C 1.892 176.609 174.700 0.029 0.000 1.054 151 T CA 1.856 64.002 62.100 0.076 0.000 1.135 151 T CB -0.269 68.623 68.868 0.039 0.000 0.869 151 T HN 0.383 nan 8.240 nan 0.000 0.466 152 T N 1.535 116.094 114.554 0.007 0.000 2.777 152 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 152 T C 1.514 176.078 174.700 -0.227 0.000 1.040 152 T CA 0.941 62.951 62.100 -0.150 0.000 1.141 152 T CB -0.404 68.353 68.868 -0.187 0.000 0.868 152 T HN 0.277 nan 8.240 nan 0.000 0.444 153 F N 1.197 121.092 119.950 -0.092 0.000 2.206 153 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 153 F C 2.577 178.246 175.800 -0.217 0.000 1.090 153 F CA 0.520 58.433 58.000 -0.145 0.000 1.323 153 F CB -0.347 38.675 39.000 0.035 0.000 1.028 153 F HN -0.041 nan 8.300 nan 0.000 0.492 154 R N -0.182 120.389 120.500 0.119 0.000 2.075 154 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 154 R C 2.105 178.346 176.300 -0.098 0.000 1.126 154 R CA 1.993 58.142 56.100 0.083 0.000 0.963 154 R CB -0.366 30.009 30.300 0.124 0.000 0.858 154 R HN 0.413 nan 8.270 nan 0.000 0.435 155 T N -4.776 109.691 114.554 -0.144 0.000 3.015 155 T HA 0.175 4.524 4.350 -0.001 0.000 0.250 155 T C 1.261 175.787 174.700 -0.289 0.000 1.057 155 T CA 0.609 62.605 62.100 -0.174 0.000 1.066 155 T CB 0.763 69.574 68.868 -0.095 0.000 0.959 155 T HN 0.352 nan 8.240 nan 0.000 0.488 156 G N 1.815 110.387 108.800 -0.380 0.000 2.153 156 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.252 156 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.252 156 G C 0.233 174.902 174.900 -0.384 0.000 0.994 156 G CA 0.773 45.608 45.100 -0.441 0.000 0.698 156 G HN 1.248 nan 8.290 nan 0.000 0.521 157 T N -4.553 109.810 114.554 -0.318 0.000 2.910 157 T HA 0.591 4.941 4.350 -0.001 0.000 0.287 157 T C 0.387 174.939 174.700 -0.246 0.000 1.050 157 T CA -0.524 61.423 62.100 -0.255 0.000 1.011 157 T CB 1.414 70.234 68.868 -0.081 0.000 1.195 157 T HN 0.292 nan 8.240 nan 0.000 0.540 158 W N 0.241 121.541 121.300 -0.001 0.000 3.325 158 W HA 0.246 4.906 4.660 -0.000 0.000 0.370 158 W C 0.901 177.481 176.519 0.102 0.000 1.169 158 W CA -0.607 56.772 57.345 0.057 0.000 1.874 158 W CB 0.083 29.555 29.460 0.021 0.000 1.076 158 W HN 0.734 nan 8.180 nan 0.000 0.684 159 D N 0.921 121.452 120.400 0.218 0.000 2.172 159 D HA -0.239 4.401 4.640 -0.001 0.000 0.196 159 D C 2.186 178.555 176.300 0.115 0.000 0.999 159 D CA 1.796 55.879 54.000 0.140 0.000 0.856 159 D CB -0.495 40.346 40.800 0.067 0.000 0.934 159 D HN 0.224 nan 8.370 nan 0.000 0.453 160 A N -0.647 122.239 122.820 0.110 0.000 2.168 160 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 160 A C 1.265 178.725 177.584 -0.208 0.000 1.152 160 A CA 0.696 52.696 52.037 -0.061 0.000 0.716 160 A CB -0.473 18.450 19.000 -0.127 0.000 0.794 160 A HN 0.274 nan 8.150 nan 0.000 0.465 161 Y N -0.357 120.005 120.300 0.104 0.000 2.467 161 Y HA 0.263 4.812 4.550 -0.001 0.000 0.250 161 Y C 0.931 176.853 175.900 0.037 0.000 1.155 161 Y CA -0.020 58.126 58.100 0.077 0.000 1.249 161 Y CB 0.342 38.870 38.460 0.112 0.000 1.146 161 Y HN 0.121 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.485 120.400 0.142 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.336 56.287 0.082 0.000 0.838 162 K CB 0.000 32.550 32.500 0.084 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543