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 1c65_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEAA 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 0.000 175.791 176.300 -0.849 0.000 1.140 1 M CA 0.000 54.792 55.300 -0.846 0.000 0.988 1 M CB 0.000 31.693 32.600 -1.512 0.000 1.302 2 N N 1.490 119.729 118.700 -0.769 0.000 3.106 2 N HA 0.430 5.170 4.740 0.000 0.000 0.253 2 N C -0.228 175.094 175.510 -0.313 0.000 1.506 2 N CA -0.605 52.212 53.050 -0.388 0.000 0.876 2 N CB 0.169 38.603 38.487 -0.088 0.000 1.452 2 N HN 0.601 nan 8.380 nan 0.000 0.542 3 I N -0.277 120.238 120.570 -0.091 0.000 2.208 3 I HA 0.001 4.172 4.170 0.000 0.000 0.245 3 I C 1.238 177.198 176.117 -0.263 0.000 1.097 3 I CA 1.438 62.636 61.300 -0.169 0.000 1.363 3 I CB -0.525 37.353 38.000 -0.203 0.000 1.051 3 I HN 0.592 nan 8.210 nan 0.000 0.413 4 F N 0.948 120.818 119.950 -0.133 0.000 2.084 4 F HA -0.173 4.355 4.527 0.001 0.000 0.296 4 F C 2.531 178.362 175.800 0.052 0.000 1.111 4 F CA 1.936 59.906 58.000 -0.049 0.000 1.224 4 F CB -0.763 38.202 39.000 -0.059 0.000 0.991 4 F HN 0.083 nan 8.300 nan 0.000 0.471 5 E N -0.191 120.082 120.200 0.121 0.000 2.110 5 E HA -0.269 4.081 4.350 0.000 0.000 0.193 5 E C 2.190 178.738 176.600 -0.088 0.000 0.988 5 E CA 1.325 57.724 56.400 -0.001 0.000 0.804 5 E CB -0.287 29.333 29.700 -0.132 0.000 0.745 5 E HN 0.420 nan 8.360 nan 0.000 0.458 6 M N 0.525 119.987 119.600 -0.230 0.000 2.086 6 M HA -0.173 4.307 4.480 0.000 0.000 0.261 6 M C 2.008 178.233 176.300 -0.125 0.000 1.067 6 M CA 1.499 56.596 55.300 -0.338 0.000 1.116 6 M CB 0.061 32.408 32.600 -0.422 0.000 1.348 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.395 120.781 121.223 -0.079 0.000 2.291 7 L HA -0.129 4.211 4.340 0.000 0.000 0.214 7 L C 2.475 179.306 176.870 -0.065 0.000 1.120 7 L CA 0.619 55.410 54.840 -0.082 0.000 0.799 7 L CB -0.464 41.464 42.059 -0.218 0.000 0.925 7 L HN 0.317 nan 8.230 nan 0.000 0.446 8 R N 0.744 121.236 120.500 -0.013 0.000 2.148 8 R HA -0.115 4.225 4.340 0.000 0.000 0.227 8 R C 1.934 178.200 176.300 -0.056 0.000 1.103 8 R CA 1.472 57.497 56.100 -0.125 0.000 0.983 8 R CB -0.328 29.948 30.300 -0.039 0.000 0.874 8 R HN 0.287 nan 8.270 nan 0.000 0.451 9 I N 0.150 120.730 120.570 0.017 0.000 2.277 9 I HA -0.166 4.004 4.170 0.000 0.000 0.243 9 I C 1.274 177.445 176.117 0.090 0.000 1.094 9 I CA 1.239 62.583 61.300 0.074 0.000 1.393 9 I CB -0.173 37.933 38.000 0.177 0.000 1.078 9 I HN 0.153 nan 8.210 nan 0.000 0.417 10 D N 0.416 120.891 120.400 0.126 0.000 2.224 10 D HA -0.118 4.522 4.640 0.000 0.000 0.205 10 D C 1.975 178.329 176.300 0.091 0.000 0.965 10 D CA 1.003 55.085 54.000 0.136 0.000 0.852 10 D CB 0.047 40.962 40.800 0.192 0.000 0.947 10 D HN 0.336 nan 8.370 nan 0.000 0.494 11 E N -0.246 119.980 120.200 0.043 0.000 2.372 11 E HA 0.235 4.586 4.350 0.000 0.000 0.201 11 E C 1.357 177.964 176.600 0.011 0.000 0.938 11 E CA 0.485 56.921 56.400 0.061 0.000 0.944 11 E CB 0.818 30.555 29.700 0.062 0.000 0.937 11 E HN 0.160 nan 8.360 nan 0.000 0.495 12 G N 1.704 110.478 108.800 -0.043 0.000 2.750 12 G HA2 -0.214 3.746 3.960 0.000 0.000 0.228 12 G HA3 -0.214 3.746 3.960 0.000 0.000 0.228 12 G C -0.986 173.855 174.900 -0.099 0.000 1.367 12 G CA -0.115 44.941 45.100 -0.073 0.000 0.871 12 G HN 0.158 nan 8.290 nan 0.000 0.560 13 L N -0.042 121.121 121.223 -0.100 0.000 2.439 13 L HA 0.869 5.209 4.340 0.000 0.000 0.270 13 L C -0.135 176.686 176.870 -0.083 0.000 0.972 13 L CA -0.754 54.039 54.840 -0.078 0.000 0.836 13 L CB 1.735 43.752 42.059 -0.070 0.000 1.255 13 L HN 0.786 nan 8.230 nan 0.000 0.404 14 R N 5.349 125.825 120.500 -0.041 0.000 2.514 14 R HA 0.456 4.796 4.340 0.000 0.000 0.296 14 R C 0.253 176.606 176.300 0.089 0.000 1.012 14 R CA -0.642 55.431 56.100 -0.045 0.000 0.897 14 R CB 1.805 31.925 30.300 -0.299 0.000 1.184 14 R HN 0.714 nan 8.270 nan 0.000 0.440 15 L N 2.289 123.546 121.223 0.057 0.000 2.552 15 L HA 0.025 4.365 4.340 0.000 0.000 0.227 15 L C 0.651 177.575 176.870 0.089 0.000 1.146 15 L CA 0.821 55.702 54.840 0.067 0.000 0.858 15 L CB -0.378 41.703 42.059 0.036 0.000 0.969 15 L HN 0.377 nan 8.230 nan 0.000 0.451 16 K N 0.673 121.149 120.400 0.126 0.000 2.318 16 K HA 0.408 4.728 4.320 0.000 0.000 0.249 16 K C -0.426 176.310 176.600 0.226 0.000 0.942 16 K CA -0.850 55.520 56.287 0.137 0.000 0.808 16 K CB 2.207 34.768 32.500 0.102 0.000 1.189 16 K HN -0.134 nan 8.250 nan 0.000 0.428 17 I N 2.998 123.658 120.570 0.151 0.000 2.845 17 I HA -0.115 4.055 4.170 0.000 0.000 0.296 17 I C -0.146 176.127 176.117 0.260 0.000 1.216 17 I CA 0.461 61.848 61.300 0.145 0.000 1.438 17 I CB -0.351 37.669 38.000 0.034 0.000 1.342 17 I HN 0.691 nan 8.210 nan 0.000 0.577 18 Y N 4.019 124.426 120.300 0.179 0.000 2.655 18 Y HA 0.618 5.168 4.550 0.000 0.000 0.336 18 Y C -1.254 174.751 175.900 0.176 0.000 1.154 18 Y CA -1.673 56.523 58.100 0.160 0.000 1.055 18 Y CB 0.899 39.414 38.460 0.093 0.000 1.295 18 Y HN 0.276 nan 8.280 nan 0.000 0.465 19 K N 2.247 122.747 120.400 0.166 0.000 2.156 19 K HA 0.231 4.551 4.320 0.000 0.000 0.271 19 K C -0.772 175.886 176.600 0.097 0.000 0.995 19 K CA -0.791 55.483 56.287 -0.023 0.000 0.890 19 K CB 1.210 33.650 32.500 -0.101 0.000 1.073 19 K HN 0.859 nan 8.250 nan 0.000 0.454 20 D N 0.601 120.995 120.400 -0.009 0.000 2.376 20 D HA -0.065 4.575 4.640 0.000 0.000 0.268 20 D C 1.089 177.414 176.300 0.041 0.000 1.252 20 D CA -0.115 53.950 54.000 0.109 0.000 1.041 20 D CB -0.105 40.749 40.800 0.090 0.000 1.109 20 D HN 0.547 nan 8.370 nan 0.000 0.552 21 T N -3.128 111.454 114.554 0.046 0.000 2.962 21 T HA -0.082 4.268 4.350 0.000 0.000 0.270 21 T C 1.078 175.725 174.700 -0.089 0.000 1.088 21 T CA 0.738 62.835 62.100 -0.004 0.000 1.127 21 T CB -0.202 68.680 68.868 0.024 0.000 0.883 21 T HN 0.378 nan 8.240 nan 0.000 0.493 22 E N 1.087 121.181 120.200 -0.178 0.000 2.442 22 E HA 0.237 4.587 4.350 0.000 0.000 0.195 22 E C 1.668 177.876 176.600 -0.652 0.000 1.030 22 E CA 0.620 56.777 56.400 -0.404 0.000 0.869 22 E CB 0.031 29.428 29.700 -0.504 0.000 0.857 22 E HN 0.729 nan 8.360 nan 0.000 0.505 23 G N 0.959 109.479 108.800 -0.468 0.000 2.144 23 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 23 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 23 G C -0.375 174.270 174.900 -0.426 0.000 0.988 23 G CA -0.271 44.585 45.100 -0.407 0.000 0.659 23 G HN 0.111 nan 8.290 nan 0.000 0.522 24 Y N -0.214 119.982 120.300 -0.172 0.000 2.334 24 Y HA 0.635 5.186 4.550 0.000 0.000 0.328 24 Y C 0.690 176.451 175.900 -0.231 0.000 1.130 24 Y CA -2.053 55.919 58.100 -0.214 0.000 1.163 24 Y CB 0.465 38.859 38.460 -0.110 0.000 1.207 24 Y HN 0.144 nan 8.280 nan 0.000 0.471 25 Y N 1.757 122.105 120.300 0.080 0.000 2.745 25 Y HA 0.157 4.707 4.550 0.000 0.000 0.335 25 Y C 0.625 176.434 175.900 -0.152 0.000 1.212 25 Y CA 0.153 58.221 58.100 -0.054 0.000 1.535 25 Y CB -0.297 38.153 38.460 -0.015 0.000 1.220 25 Y HN 0.523 nan 8.280 nan 0.000 0.531 26 T N 4.688 119.125 114.554 -0.194 0.000 2.883 26 T HA 0.716 5.067 4.350 0.000 0.000 0.296 26 T C -1.036 173.432 174.700 -0.387 0.000 1.117 26 T CA -0.747 61.139 62.100 -0.357 0.000 1.006 26 T CB 2.129 70.636 68.868 -0.602 0.000 1.191 26 T HN 0.477 nan 8.240 nan 0.000 0.508 27 I N -0.372 120.163 120.570 -0.058 0.000 3.102 27 I HA 0.555 4.725 4.170 0.000 0.000 0.310 27 I C 0.754 177.058 176.117 0.312 0.000 1.246 27 I CA 0.136 61.543 61.300 0.179 0.000 0.979 27 I CB 1.666 39.755 38.000 0.149 0.000 1.267 27 I HN 0.887 nan 8.210 nan 0.000 0.451 28 G N 4.994 113.976 108.800 0.304 0.000 2.591 28 G HA2 -0.299 3.661 3.960 0.000 0.000 0.298 28 G HA3 -0.299 3.661 3.960 0.000 0.000 0.298 28 G C 0.043 175.053 174.900 0.184 0.000 1.195 28 G CA 0.441 45.660 45.100 0.199 0.000 0.989 28 G HN 0.680 nan 8.290 nan 0.000 0.551 29 I N 2.765 123.400 120.570 0.108 0.000 2.325 29 I HA 0.453 4.623 4.170 0.000 0.000 0.285 29 I C 1.456 177.702 176.117 0.216 0.000 1.128 29 I CA 0.722 62.005 61.300 -0.028 0.000 1.261 29 I CB -0.023 37.635 38.000 -0.571 0.000 1.529 29 I HN 1.683 nan 8.210 nan 0.000 0.557 30 G N 2.833 111.828 108.800 0.326 0.000 2.198 30 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 30 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 30 G C 0.173 175.244 174.900 0.286 0.000 1.025 30 G CA 0.046 45.374 45.100 0.380 0.000 0.769 30 G HN 0.767 nan 8.290 nan 0.000 0.507 31 H N -0.243 118.934 119.070 0.178 0.000 2.969 31 H HA 0.509 5.065 4.556 0.000 0.000 0.269 31 H C 0.775 176.112 175.328 0.014 0.000 1.223 31 H CA -0.832 55.269 56.048 0.087 0.000 1.400 31 H CB 0.245 30.073 29.762 0.109 0.000 1.500 31 H HN 0.366 nan 8.280 nan 0.000 0.486 32 L N 5.523 126.521 121.223 -0.374 0.000 2.559 32 L HA 0.001 4.341 4.340 0.000 0.000 0.274 32 L C -0.117 176.573 176.870 -0.301 0.000 1.205 32 L CA 0.612 55.290 54.840 -0.271 0.000 0.907 32 L CB 0.205 42.129 42.059 -0.225 0.000 1.153 32 L HN 0.862 nan 8.230 nan 0.000 0.490 33 L N 3.178 124.343 121.223 -0.097 0.000 2.286 33 L HA 0.254 4.594 4.340 0.000 0.000 0.203 33 L C 0.811 177.660 176.870 -0.035 0.000 1.068 33 L CA 0.592 55.421 54.840 -0.019 0.000 0.811 33 L CB -0.019 42.073 42.059 0.056 0.000 0.989 33 L HN 0.779 nan 8.230 nan 0.000 0.467 34 T N -1.693 112.848 114.554 -0.023 0.000 2.886 34 T HA 0.207 4.557 4.350 0.000 0.000 0.330 34 T C -0.237 174.390 174.700 -0.122 0.000 1.488 34 T CA -0.649 61.424 62.100 -0.044 0.000 1.054 34 T CB 1.509 70.399 68.868 0.036 0.000 1.348 34 T HN -0.059 nan 8.240 nan 0.000 0.489 35 K N 1.185 121.427 120.400 -0.262 0.000 2.426 35 K HA 0.135 4.455 4.320 0.000 0.000 0.193 35 K C 0.991 177.524 176.600 -0.113 0.000 1.028 35 K CA 0.018 55.986 56.287 -0.531 0.000 1.047 35 K CB 0.322 32.437 32.500 -0.642 0.000 0.821 35 K HN 0.533 nan 8.250 nan 0.000 0.513 36 S N 2.373 118.073 115.700 0.000 0.000 2.548 36 S HA 0.137 4.607 4.470 0.000 0.000 0.277 36 S C -1.822 172.895 174.600 0.195 0.000 1.315 36 S CA -1.257 56.994 58.200 0.084 0.000 1.050 36 S CB 1.007 64.242 63.200 0.058 0.000 0.918 36 S HN -0.090 nan 8.310 nan 0.000 0.497 37 P HA 0.064 nan 4.420 nan 0.000 0.242 37 P C 0.158 177.659 177.300 0.335 0.000 1.197 37 P CA 0.261 63.474 63.100 0.188 0.000 0.765 37 P CB -0.137 31.623 31.700 0.101 0.000 0.936 38 S N 0.344 116.204 115.700 0.267 0.000 2.439 38 S HA 0.177 4.647 4.470 0.000 0.000 0.282 38 S C 1.029 175.644 174.600 0.024 0.000 1.170 38 S CA -0.682 57.612 58.200 0.156 0.000 1.054 38 S CB 0.061 63.299 63.200 0.063 0.000 0.956 38 S HN -0.126 nan 8.310 nan 0.000 0.490 39 L N 6.085 127.259 121.223 -0.082 0.000 2.141 39 L HA 0.037 4.378 4.340 0.000 0.000 0.209 39 L C 1.900 178.602 176.870 -0.281 0.000 1.094 39 L CA 1.691 56.264 54.840 -0.445 0.000 0.763 39 L CB -0.541 41.340 42.059 -0.298 0.000 0.908 39 L HN 0.701 nan 8.230 nan 0.000 0.437 40 N N -0.043 118.581 118.700 -0.126 0.000 2.216 40 N HA -0.103 4.637 4.740 0.000 0.000 0.183 40 N C 1.825 177.288 175.510 -0.080 0.000 1.017 40 N CA 1.291 54.289 53.050 -0.087 0.000 0.861 40 N CB -0.234 38.228 38.487 -0.042 0.000 0.986 40 N HN 0.479 nan 8.380 nan 0.000 0.428 41 A N 1.546 124.329 122.820 -0.063 0.000 1.902 41 A HA 0.011 4.331 4.320 0.000 0.000 0.217 41 A C 2.455 180.001 177.584 -0.063 0.000 1.181 41 A CA 1.832 53.846 52.037 -0.039 0.000 0.623 41 A CB -0.769 18.231 19.000 -0.001 0.000 0.818 41 A HN 0.313 nan 8.150 nan 0.000 0.443 42 A N -0.154 122.586 122.820 -0.133 0.000 1.908 42 A HA -0.197 4.123 4.320 0.000 0.000 0.218 42 A C 2.107 179.618 177.584 -0.122 0.000 1.181 42 A CA 1.991 53.935 52.037 -0.156 0.000 0.627 42 A CB -0.466 18.272 19.000 -0.437 0.000 0.818 42 A HN 0.546 nan 8.150 nan 0.000 0.445 43 K N -0.445 119.866 120.400 -0.148 0.000 2.097 43 K HA -0.097 4.223 4.320 0.000 0.000 0.206 43 K C 2.437 179.007 176.600 -0.050 0.000 1.049 43 K CA 1.285 57.518 56.287 -0.090 0.000 0.933 43 K CB -0.193 32.255 32.500 -0.085 0.000 0.717 43 K HN 0.460 nan 8.250 nan 0.000 0.442 44 S N 0.928 116.600 115.700 -0.046 0.000 2.368 44 S HA -0.159 4.312 4.470 0.000 0.000 0.225 44 S C 1.793 176.385 174.600 -0.014 0.000 1.030 44 S CA 1.178 59.362 58.200 -0.026 0.000 0.999 44 S CB -0.091 63.096 63.200 -0.022 0.000 0.844 44 S HN 0.198 nan 8.310 nan 0.000 0.459 45 E N 0.809 121.002 120.200 -0.012 0.000 2.077 45 E HA -0.115 4.235 4.350 0.000 0.000 0.193 45 E C 2.091 178.704 176.600 0.023 0.000 0.989 45 E CA 0.839 57.245 56.400 0.010 0.000 0.800 45 E CB -0.622 29.088 29.700 0.016 0.000 0.746 45 E HN 0.450 nan 8.360 nan 0.000 0.452 46 L N 2.087 123.318 121.223 0.013 0.000 2.012 46 L HA -0.190 4.150 4.340 0.000 0.000 0.210 46 L C 1.579 178.451 176.870 0.003 0.000 1.073 46 L CA 1.920 56.770 54.840 0.017 0.000 0.748 46 L CB -0.574 41.488 42.059 0.005 0.000 0.891 46 L HN -0.062 nan 8.230 nan 0.000 0.431 47 D N -0.500 119.898 120.400 -0.004 0.000 2.149 47 D HA -0.236 4.404 4.640 0.000 0.000 0.198 47 D C 2.151 178.449 176.300 -0.003 0.000 0.990 47 D CA 1.328 55.325 54.000 -0.005 0.000 0.839 47 D CB -0.061 40.734 40.800 -0.008 0.000 0.948 47 D HN 0.387 nan 8.370 nan 0.000 0.460 48 K N 0.521 120.922 120.400 0.001 0.000 2.026 48 K HA -0.073 4.247 4.320 0.000 0.000 0.208 48 K C 2.007 178.611 176.600 0.005 0.000 1.048 48 K CA 1.261 57.551 56.287 0.004 0.000 0.929 48 K CB -0.018 32.486 32.500 0.008 0.000 0.713 48 K HN 0.030 nan 8.250 nan 0.000 0.439 49 A N 0.868 123.693 122.820 0.009 0.000 1.930 49 A HA -0.084 4.237 4.320 0.000 0.000 0.217 49 A C 1.890 179.458 177.584 -0.026 0.000 1.175 49 A CA 1.152 53.186 52.037 -0.006 0.000 0.627 49 A CB -0.275 18.715 19.000 -0.018 0.000 0.815 49 A HN 0.286 nan 8.150 nan 0.000 0.443 50 I N -1.675 118.882 120.570 -0.021 0.000 3.228 50 I HA 0.132 4.302 4.170 0.000 0.000 0.279 50 I C 1.737 177.848 176.117 -0.010 0.000 1.221 50 I CA 1.320 62.608 61.300 -0.020 0.000 1.458 50 I CB -1.234 36.757 38.000 -0.016 0.000 1.105 50 I HN 0.510 nan 8.210 nan 0.000 0.445 51 G N 2.925 111.721 108.800 -0.007 0.000 2.132 51 G HA2 -0.241 3.720 3.960 0.000 0.000 0.228 51 G HA3 -0.241 3.720 3.960 0.000 0.000 0.228 51 G C 0.342 175.240 174.900 -0.004 0.000 1.000 51 G CA 0.431 45.528 45.100 -0.004 0.000 0.693 51 G HN 0.587 nan 8.290 nan 0.000 0.515 52 R N -1.709 118.789 120.500 -0.004 0.000 2.741 52 R HA 0.392 4.732 4.340 0.000 0.000 0.274 52 R C -1.264 175.034 176.300 -0.004 0.000 1.029 52 R CA -0.991 55.107 56.100 -0.003 0.000 0.880 52 R CB 0.243 30.541 30.300 -0.002 0.000 1.264 52 R HN 0.063 nan 8.270 nan 0.000 0.465 53 N N 0.675 119.373 118.700 -0.003 0.000 2.437 53 N HA 0.057 4.798 4.740 0.000 0.000 0.243 53 N C 0.317 175.825 175.510 -0.004 0.000 1.041 53 N CA 0.135 53.182 53.050 -0.005 0.000 0.940 53 N CB 1.496 39.980 38.487 -0.005 0.000 1.133 53 N HN 0.649 nan 8.380 nan 0.000 0.506 54 T N -0.433 114.118 114.554 -0.004 0.000 3.035 54 T HA -0.042 4.308 4.350 0.000 0.000 0.259 54 T C 1.026 175.725 174.700 -0.001 0.000 1.078 54 T CA 0.259 62.358 62.100 -0.001 0.000 1.132 54 T CB -0.000 68.868 68.868 0.001 0.000 0.900 54 T HN 0.615 nan 8.240 nan 0.000 0.480 55 N N 0.845 119.541 118.700 -0.007 0.000 2.800 55 N HA -0.157 4.583 4.740 0.000 0.000 0.250 55 N C 0.916 176.421 175.510 -0.008 0.000 1.078 55 N CA 1.594 54.639 53.050 -0.008 0.000 0.804 55 N CB -1.633 36.853 38.487 -0.003 0.000 1.135 55 N HN 1.294 nan 8.380 nan 0.000 0.565 56 G N -2.465 106.330 108.800 -0.008 0.000 2.136 56 G HA2 -0.169 3.791 3.960 0.000 0.000 0.242 56 G HA3 -0.169 3.791 3.960 0.000 0.000 0.242 56 G C -0.205 174.707 174.900 0.021 0.000 0.989 56 G CA 0.319 45.417 45.100 -0.004 0.000 0.682 56 G HN 1.013 nan 8.290 nan 0.000 0.522 57 V N 1.731 121.657 119.914 0.020 0.000 2.638 57 V HA 0.785 4.905 4.120 0.000 0.000 0.306 57 V C 0.410 176.519 176.094 0.024 0.000 1.052 57 V CA -0.402 61.915 62.300 0.028 0.000 0.885 57 V CB 1.924 33.760 31.823 0.022 0.000 0.999 57 V HN 0.752 nan 8.190 nan 0.000 0.424 58 I N 1.246 121.835 120.570 0.032 0.000 3.042 58 I HA 0.856 5.026 4.170 0.000 0.000 0.310 58 I C 0.215 176.347 176.117 0.025 0.000 1.117 58 I CA -0.620 60.695 61.300 0.025 0.000 1.003 58 I CB 2.600 40.616 38.000 0.027 0.000 1.228 58 I HN 0.646 nan 8.210 nan 0.000 0.443 59 T N -0.667 113.898 114.554 0.020 0.000 2.847 59 T HA 0.263 4.613 4.350 0.000 0.000 0.279 59 T C 0.837 175.550 174.700 0.023 0.000 0.984 59 T CA -0.383 61.727 62.100 0.018 0.000 0.988 59 T CB 1.669 70.544 68.868 0.013 0.000 1.040 59 T HN 0.923 nan 8.240 nan 0.000 0.528 60 K N 0.410 120.822 120.400 0.020 0.000 2.063 60 K HA -0.175 4.145 4.320 0.000 0.000 0.208 60 K C 1.587 178.205 176.600 0.030 0.000 1.048 60 K CA 2.036 58.337 56.287 0.022 0.000 0.928 60 K CB -0.348 32.161 32.500 0.014 0.000 0.713 60 K HN 0.700 nan 8.250 nan 0.000 0.442 61 D N 0.541 120.955 120.400 0.024 0.000 2.117 61 D HA -0.175 4.465 4.640 0.000 0.000 0.197 61 D C 1.699 178.021 176.300 0.036 0.000 0.987 61 D CA 1.186 55.203 54.000 0.028 0.000 0.829 61 D CB -0.120 40.690 40.800 0.016 0.000 0.961 61 D HN 0.437 nan 8.370 nan 0.000 0.460 62 E N 1.084 121.301 120.200 0.027 0.000 2.085 62 E HA -0.147 4.204 4.350 0.000 0.000 0.194 62 E C 2.242 178.863 176.600 0.035 0.000 0.994 62 E CA 1.012 57.425 56.400 0.022 0.000 0.801 62 E CB -0.070 29.638 29.700 0.012 0.000 0.743 62 E HN 0.211 nan 8.360 nan 0.000 0.453 63 A N 1.209 124.057 122.820 0.048 0.000 1.902 63 A HA -0.242 4.078 4.320 0.000 0.000 0.217 63 A C 1.892 179.554 177.584 0.131 0.000 1.181 63 A CA 1.580 53.660 52.037 0.072 0.000 0.623 63 A CB -0.398 18.639 19.000 0.061 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 E N -0.719 119.560 120.200 0.131 0.000 2.274 64 E HA -0.122 4.229 4.350 0.000 0.000 0.194 64 E C 2.007 178.734 176.600 0.212 0.000 0.996 64 E CA 0.916 57.449 56.400 0.221 0.000 0.840 64 E CB -0.022 29.770 29.700 0.153 0.000 0.772 64 E HN 0.636 nan 8.360 nan 0.000 0.491 65 K N 0.903 121.376 120.400 0.123 0.000 2.001 65 K HA -0.115 4.205 4.320 0.000 0.000 0.208 65 K C 2.060 178.725 176.600 0.108 0.000 1.048 65 K CA 0.837 57.178 56.287 0.090 0.000 0.932 65 K CB -0.023 32.502 32.500 0.042 0.000 0.715 65 K HN 0.087 nan 8.250 nan 0.000 0.437 66 L N 0.432 121.701 121.223 0.078 0.000 2.043 66 L HA -0.219 4.121 4.340 0.000 0.000 0.212 66 L C 2.501 179.521 176.870 0.249 0.000 1.075 66 L CA 1.153 56.016 54.840 0.039 0.000 0.752 66 L CB -0.575 41.393 42.059 -0.152 0.000 0.891 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 F N 1.569 121.615 119.950 0.160 0.000 2.069 67 F HA -0.234 4.293 4.527 0.001 0.000 0.298 67 F C 2.446 178.426 175.800 0.299 0.000 1.113 67 F CA 1.600 59.759 58.000 0.266 0.000 1.214 67 F CB -0.594 38.553 39.000 0.245 0.000 0.978 67 F HN 0.106 nan 8.300 nan 0.000 0.474 68 N N 0.577 119.417 118.700 0.235 0.000 2.061 68 N HA -0.218 4.522 4.740 0.000 0.000 0.193 68 N C 1.885 177.464 175.510 0.115 0.000 1.030 68 N CA 1.774 54.925 53.050 0.169 0.000 0.856 68 N CB -0.674 37.892 38.487 0.131 0.000 1.023 68 N HN 0.514 nan 8.380 nan 0.000 0.424 69 Q N 0.235 120.108 119.800 0.122 0.000 2.096 69 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 69 Q C 1.149 177.210 176.000 0.102 0.000 0.982 69 Q CA 1.266 57.125 55.803 0.093 0.000 0.850 69 Q CB -0.047 28.740 28.738 0.082 0.000 0.901 69 Q HN 0.370 nan 8.270 nan 0.000 0.422 70 D N -0.253 120.249 120.400 0.169 0.000 2.144 70 D HA -0.111 4.529 4.640 0.000 0.000 0.200 70 D C 1.947 178.345 176.300 0.163 0.000 0.978 70 D CA 0.835 54.942 54.000 0.179 0.000 0.833 70 D CB -0.095 40.891 40.800 0.310 0.000 0.961 70 D HN 0.054 nan 8.370 nan 0.000 0.470 71 V N 1.161 121.126 119.914 0.085 0.000 2.307 71 V HA -0.200 3.920 4.120 0.000 0.000 0.245 71 V C 2.182 178.245 176.094 -0.053 0.000 1.045 71 V CA 1.628 63.872 62.300 -0.093 0.000 1.024 71 V CB -0.368 31.074 31.823 -0.634 0.000 0.651 71 V HN 0.090 nan 8.190 nan 0.000 0.449 72 D N 0.444 120.837 120.400 -0.011 0.000 2.104 72 D HA -0.175 4.465 4.640 0.000 0.000 0.194 72 D C 2.165 178.461 176.300 -0.007 0.000 0.994 72 D CA 1.792 55.794 54.000 0.003 0.000 0.830 72 D CB -0.118 40.700 40.800 0.031 0.000 0.959 72 D HN 0.372 nan 8.370 nan 0.000 0.452 73 A N 0.608 123.432 122.820 0.005 0.000 1.933 73 A HA -0.010 4.310 4.320 0.000 0.000 0.218 73 A C 2.398 179.967 177.584 -0.026 0.000 1.175 73 A CA 2.425 54.456 52.037 -0.009 0.000 0.628 73 A CB -0.900 18.097 19.000 -0.005 0.000 0.814 73 A HN 0.311 nan 8.150 nan 0.000 0.444 74 A N -0.460 122.355 122.820 -0.008 0.000 1.877 74 A HA -0.047 4.273 4.320 0.000 0.000 0.216 74 A C 2.405 179.957 177.584 -0.054 0.000 1.186 74 A CA 2.059 54.092 52.037 -0.006 0.000 0.620 74 A CB -1.173 17.878 19.000 0.084 0.000 0.822 74 A HN 1.115 nan 8.150 nan 0.000 0.443 75 V N 1.135 121.005 119.914 -0.073 0.000 2.453 75 V HA -0.214 3.906 4.120 0.000 0.000 0.247 75 V C 2.398 178.394 176.094 -0.163 0.000 1.048 75 V CA 2.138 64.347 62.300 -0.152 0.000 1.049 75 V CB -0.772 30.968 31.823 -0.138 0.000 0.672 75 V HN 0.675 nan 8.190 nan 0.000 0.457 76 R N 0.804 121.246 120.500 -0.096 0.000 2.120 76 R HA -0.023 4.317 4.340 0.000 0.000 0.234 76 R C 2.424 178.670 176.300 -0.090 0.000 1.123 76 R CA 1.407 57.454 56.100 -0.087 0.000 0.975 76 R CB -1.363 28.905 30.300 -0.052 0.000 0.866 76 R HN 0.580 nan 8.270 nan 0.000 0.446 77 G N 2.139 110.890 108.800 -0.081 0.000 2.418 77 G HA2 -0.205 3.756 3.960 0.000 0.000 0.217 77 G HA3 -0.205 3.756 3.960 0.000 0.000 0.217 77 G C 1.556 176.405 174.900 -0.085 0.000 1.158 77 G CA 0.489 45.548 45.100 -0.069 0.000 0.771 77 G HN 0.166 nan 8.290 nan 0.000 0.545 78 I N 0.453 120.947 120.570 -0.127 0.000 2.127 78 I HA -0.168 4.003 4.170 0.000 0.000 0.241 78 I C 2.676 178.690 176.117 -0.171 0.000 1.075 78 I CA 0.914 62.117 61.300 -0.163 0.000 1.334 78 I CB -0.172 37.640 38.000 -0.314 0.000 1.040 78 I HN 0.129 nan 8.210 nan 0.000 0.405 79 L N -0.050 121.046 121.223 -0.212 0.000 2.191 79 L HA -0.160 4.180 4.340 0.000 0.000 0.212 79 L C 2.496 179.320 176.870 -0.076 0.000 1.103 79 L CA 1.018 55.768 54.840 -0.149 0.000 0.769 79 L CB -0.559 41.413 42.059 -0.146 0.000 0.908 79 L HN 0.218 nan 8.230 nan 0.000 0.438 80 R N -0.560 119.899 120.500 -0.068 0.000 2.246 80 R HA 0.053 4.393 4.340 0.000 0.000 0.199 80 R C 0.729 177.011 176.300 -0.030 0.000 0.984 80 R CA -0.017 56.058 56.100 -0.041 0.000 1.015 80 R CB -0.217 30.061 30.300 -0.037 0.000 0.930 80 R HN 0.276 nan 8.270 nan 0.000 0.475 81 N N 1.147 119.827 118.700 -0.033 0.000 2.422 81 N HA 0.076 4.817 4.740 0.000 0.000 0.264 81 N C 0.530 176.038 175.510 -0.004 0.000 1.063 81 N CA 0.112 53.151 53.050 -0.017 0.000 0.959 81 N CB 1.687 40.163 38.487 -0.017 0.000 1.087 81 N HN 0.026 nan 8.380 nan 0.000 0.483 82 A N 4.528 127.349 122.820 0.002 0.000 1.972 82 A HA -0.139 4.181 4.320 0.000 0.000 0.219 82 A C 2.024 179.619 177.584 0.018 0.000 1.169 82 A CA 1.438 53.480 52.037 0.009 0.000 0.635 82 A CB -0.032 18.973 19.000 0.007 0.000 0.810 82 A HN 0.748 nan 8.150 nan 0.000 0.446 83 K N -0.868 119.544 120.400 0.020 0.000 2.166 83 K HA 0.255 4.575 4.320 0.000 0.000 0.201 83 K C 1.735 178.360 176.600 0.042 0.000 1.052 83 K CA 0.526 56.831 56.287 0.030 0.000 0.969 83 K CB -0.102 32.416 32.500 0.030 0.000 0.761 83 K HN 0.454 nan 8.250 nan 0.000 0.459 84 L N 0.551 121.795 121.223 0.035 0.000 2.095 84 L HA -0.049 4.291 4.340 0.000 0.000 0.204 84 L C 2.400 179.316 176.870 0.076 0.000 1.080 84 L CA 0.943 55.814 54.840 0.052 0.000 0.759 84 L CB -0.337 41.736 42.059 0.025 0.000 0.914 84 L HN 0.095 nan 8.230 nan 0.000 0.439 85 K N 0.568 120.995 120.400 0.045 0.000 2.034 85 K HA -0.199 4.121 4.320 0.000 0.000 0.214 85 K C -0.553 176.120 176.600 0.122 0.000 1.051 85 K CA 1.986 58.312 56.287 0.065 0.000 0.931 85 K CB -0.860 31.653 32.500 0.022 0.000 0.715 85 K HN 0.188 nan 8.250 nan 0.000 0.446 86 P HA -0.111 nan 4.420 nan 0.000 0.218 86 P C 1.451 178.817 177.300 0.110 0.000 1.149 86 P CA 0.975 64.127 63.100 0.087 0.000 0.817 86 P CB 0.003 31.738 31.700 0.058 0.000 0.785 87 V N -0.990 119.001 119.914 0.127 0.000 2.307 87 V HA -0.247 3.873 4.120 0.000 0.000 0.245 87 V C 2.518 178.718 176.094 0.177 0.000 1.045 87 V CA 1.643 64.029 62.300 0.144 0.000 1.024 87 V CB -1.509 30.403 31.823 0.148 0.000 0.651 87 V HN -0.019 nan 8.190 nan 0.000 0.449 88 Y N 1.518 121.860 120.300 0.070 0.000 2.097 88 Y HA -0.290 4.259 4.550 -0.001 0.000 0.282 88 Y C 2.373 178.300 175.900 0.045 0.000 1.152 88 Y CA 2.234 60.367 58.100 0.054 0.000 1.136 88 Y CB -0.324 38.155 38.460 0.032 0.000 0.975 88 Y HN 0.283 nan 8.280 nan 0.000 0.498 89 D N -0.787 119.761 120.400 0.247 0.000 2.263 89 D HA -0.137 4.503 4.640 0.000 0.000 0.208 89 D C 2.284 178.610 176.300 0.044 0.000 0.971 89 D CA 1.416 55.497 54.000 0.135 0.000 0.867 89 D CB -0.337 40.547 40.800 0.140 0.000 0.929 89 D HN 0.503 nan 8.370 nan 0.000 0.492 90 S N -0.760 114.976 115.700 0.059 0.000 2.522 90 S HA 0.036 4.506 4.470 0.000 0.000 0.227 90 S C 0.984 175.618 174.600 0.057 0.000 0.986 90 S CA -0.105 58.130 58.200 0.058 0.000 0.929 90 S CB -0.082 63.164 63.200 0.077 0.000 0.769 90 S HN 0.087 nan 8.310 nan 0.000 0.529 91 L N 2.720 123.939 121.223 -0.005 0.000 2.416 91 L HA 0.419 4.759 4.340 0.000 0.000 0.262 91 L C 0.505 177.309 176.870 -0.111 0.000 1.093 91 L CA -1.084 53.743 54.840 -0.021 0.000 0.801 91 L CB 0.513 42.508 42.059 -0.107 0.000 1.191 91 L HN 0.312 nan 8.230 nan 0.000 0.459 92 D N 0.856 121.189 120.400 -0.112 0.000 2.384 92 D HA 0.070 4.710 4.640 0.000 0.000 0.244 92 D C 0.809 176.973 176.300 -0.227 0.000 1.251 92 D CA -0.108 53.803 54.000 -0.149 0.000 0.961 92 D CB 1.298 42.004 40.800 -0.157 0.000 1.116 92 D HN 0.579 nan 8.370 nan 0.000 0.484 93 A N 0.667 123.378 122.820 -0.182 0.000 1.908 93 A HA -0.128 4.192 4.320 0.000 0.000 0.218 93 A C 2.357 179.805 177.584 -0.227 0.000 1.181 93 A CA 1.633 53.571 52.037 -0.165 0.000 0.627 93 A CB -0.873 18.090 19.000 -0.062 0.000 0.818 93 A HN 0.436 nan 8.150 nan 0.000 0.445 94 V N -0.172 119.537 119.914 -0.342 0.000 2.323 94 V HA -0.219 3.902 4.120 0.000 0.000 0.244 94 V C 2.591 178.302 176.094 -0.637 0.000 1.041 94 V CA 2.076 64.003 62.300 -0.621 0.000 1.025 94 V CB -0.790 30.525 31.823 -0.845 0.000 0.656 94 V HN 0.526 nan 8.190 nan 0.000 0.451 95 R N -0.183 119.975 120.500 -0.570 0.000 2.120 95 R HA -0.124 4.216 4.340 0.000 0.000 0.234 95 R C 2.495 178.430 176.300 -0.609 0.000 1.123 95 R CA 1.282 56.983 56.100 -0.666 0.000 0.975 95 R CB -0.351 29.627 30.300 -0.537 0.000 0.866 95 R HN 0.464 nan 8.270 nan 0.000 0.446 96 R N 0.406 120.636 120.500 -0.449 0.000 2.081 96 R HA -0.092 4.249 4.340 0.000 0.000 0.235 96 R C 2.351 178.517 176.300 -0.222 0.000 1.131 96 R CA 1.415 57.264 56.100 -0.419 0.000 0.960 96 R CB -0.352 29.572 30.300 -0.627 0.000 0.856 96 R HN 0.212 nan 8.270 nan 0.000 0.436 97 A N 1.084 123.777 122.820 -0.212 0.000 1.933 97 A HA -0.136 4.185 4.320 0.000 0.000 0.218 97 A C 2.339 179.827 177.584 -0.162 0.000 1.175 97 A CA 1.694 53.677 52.037 -0.089 0.000 0.628 97 A CB -0.619 18.437 19.000 0.094 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.444 98 A N -0.721 121.866 122.820 -0.389 0.000 1.933 98 A HA -0.028 4.292 4.320 0.000 0.000 0.218 98 A C 2.107 179.550 177.584 -0.235 0.000 1.175 98 A CA 1.699 53.495 52.037 -0.401 0.000 0.628 98 A CB -0.509 17.906 19.000 -0.975 0.000 0.814 98 A HN 0.590 nan 8.150 nan 0.000 0.444 99 L N -0.214 120.841 121.223 -0.280 0.000 2.056 99 L HA -0.024 4.317 4.340 0.000 0.000 0.207 99 L C 2.206 179.114 176.870 0.063 0.000 1.078 99 L CA 1.512 56.375 54.840 0.039 0.000 0.749 99 L CB -0.347 41.813 42.059 0.167 0.000 0.901 99 L HN 0.427 nan 8.230 nan 0.000 0.433 100 I N -0.422 120.183 120.570 0.058 0.000 2.226 100 I HA -0.292 3.878 4.170 0.000 0.000 0.245 100 I C 2.352 178.513 176.117 0.072 0.000 1.100 100 I CA 1.221 62.562 61.300 0.068 0.000 1.374 100 I CB -0.575 37.454 38.000 0.048 0.000 1.057 100 I HN 0.428 nan 8.210 nan 0.000 0.413 101 N N 1.498 120.224 118.700 0.042 0.000 2.069 101 N HA -0.215 4.525 4.740 0.000 0.000 0.191 101 N C 1.957 177.556 175.510 0.150 0.000 1.031 101 N CA 1.875 54.975 53.050 0.084 0.000 0.852 101 N CB -0.117 38.425 38.487 0.092 0.000 1.018 101 N HN 0.287 nan 8.380 nan 0.000 0.423 102 M N -0.131 119.506 119.600 0.061 0.000 2.117 102 M HA -0.125 4.356 4.480 0.000 0.000 0.262 102 M C 2.227 178.486 176.300 -0.067 0.000 1.065 102 M CA 1.073 56.311 55.300 -0.102 0.000 1.114 102 M CB -0.167 32.224 32.600 -0.349 0.000 1.361 102 M HN -0.061 nan 8.290 nan 0.000 0.408 103 V N -0.312 119.602 119.914 -0.001 0.000 2.548 103 V HA -0.223 3.897 4.120 0.000 0.000 0.249 103 V C 2.083 178.215 176.094 0.064 0.000 1.055 103 V CA 1.485 63.785 62.300 0.001 0.000 1.065 103 V CB -0.692 31.131 31.823 0.001 0.000 0.681 103 V HN 0.379 nan 8.190 nan 0.000 0.462 104 F N 0.730 120.670 119.950 -0.017 0.000 2.171 104 F HA -0.213 4.313 4.527 -0.000 0.000 0.300 104 F C 2.452 178.276 175.800 0.039 0.000 1.090 104 F CA 2.317 60.329 58.000 0.019 0.000 1.293 104 F CB -0.107 38.920 39.000 0.046 0.000 1.013 104 F HN 0.134 nan 8.300 nan 0.000 0.486 105 Q N -0.021 119.957 119.800 0.296 0.000 2.062 105 Q HA -0.123 4.217 4.340 0.000 0.000 0.196 105 Q C 2.053 178.100 176.000 0.078 0.000 0.967 105 Q CA 1.729 57.668 55.803 0.227 0.000 0.832 105 Q CB -0.052 28.858 28.738 0.287 0.000 0.899 105 Q HN 0.601 nan 8.270 nan 0.000 0.442 106 M N -2.142 117.463 119.600 0.009 0.000 2.382 106 M HA 0.369 4.849 4.480 0.000 0.000 0.247 106 M C 0.496 176.781 176.300 -0.024 0.000 1.104 106 M CA 0.695 55.988 55.300 -0.012 0.000 1.030 106 M CB 1.074 33.655 32.600 -0.032 0.000 1.424 106 M HN 0.105 nan 8.290 nan 0.000 0.486 107 G N 2.736 111.508 108.800 -0.046 0.000 2.716 107 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 107 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 107 G C 0.084 174.963 174.900 -0.035 0.000 1.337 107 G CA 0.114 45.184 45.100 -0.050 0.000 0.829 107 G HN 0.720 nan 8.290 nan 0.000 0.599 108 E N -0.207 119.972 120.200 -0.034 0.000 2.070 108 E HA -0.258 4.092 4.350 0.000 0.000 0.197 108 E C 2.321 178.919 176.600 -0.005 0.000 1.004 108 E CA 2.834 59.220 56.400 -0.024 0.000 0.805 108 E CB -0.541 29.141 29.700 -0.030 0.000 0.744 108 E HN 0.784 nan 8.360 nan 0.000 0.451 109 T N -0.188 114.365 114.554 -0.002 0.000 2.674 109 T HA -0.099 4.251 4.350 0.000 0.000 0.265 109 T C 2.041 176.768 174.700 0.045 0.000 1.039 109 T CA 1.255 63.364 62.100 0.015 0.000 1.150 109 T CB -1.217 67.654 68.868 0.005 0.000 0.864 109 T HN 0.431 nan 8.240 nan 0.000 0.427 110 G N 1.441 110.271 108.800 0.049 0.000 2.491 110 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 110 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 110 G C 1.709 176.734 174.900 0.208 0.000 1.180 110 G CA 1.189 46.356 45.100 0.112 0.000 0.774 110 G HN 0.467 nan 8.290 nan 0.000 0.562 111 V N 1.539 121.490 119.914 0.061 0.000 2.427 111 V HA -0.060 4.060 4.120 0.000 0.000 0.248 111 V C 3.276 179.438 176.094 0.113 0.000 1.051 111 V CA 1.766 64.051 62.300 -0.025 0.000 1.048 111 V CB -0.790 30.917 31.823 -0.193 0.000 0.666 111 V HN 0.486 nan 8.190 nan 0.000 0.456 112 A N 0.666 123.536 122.820 0.082 0.000 2.125 112 A HA -0.048 4.273 4.320 0.000 0.000 0.219 112 A C 2.251 179.901 177.584 0.110 0.000 1.156 112 A CA 1.576 53.659 52.037 0.077 0.000 0.671 112 A CB -0.820 18.205 19.000 0.041 0.000 0.794 112 A HN 0.554 nan 8.150 nan 0.000 0.459 113 G N -1.931 106.960 108.800 0.152 0.000 2.744 113 G HA2 0.131 4.091 3.960 0.000 0.000 0.211 113 G HA3 0.131 4.091 3.960 0.000 0.000 0.211 113 G C 0.309 175.269 174.900 0.099 0.000 1.143 113 G CA -0.092 45.067 45.100 0.099 0.000 0.788 113 G HN 0.364 nan 8.290 nan 0.000 0.534 114 F N 2.120 122.052 119.950 -0.030 0.000 2.705 114 F HA 0.235 4.761 4.527 -0.001 0.000 0.355 114 F C 1.975 177.757 175.800 -0.030 0.000 1.172 114 F CA -0.322 57.658 58.000 -0.034 0.000 1.332 114 F CB -0.402 38.562 39.000 -0.061 0.000 1.621 114 F HN -0.084 nan 8.300 nan 0.000 0.605 115 T N -0.273 114.338 114.554 0.095 0.000 2.635 115 T HA -0.237 4.114 4.350 0.000 0.000 0.267 115 T C 2.132 176.857 174.700 0.041 0.000 1.040 115 T CA 1.709 63.843 62.100 0.057 0.000 1.156 115 T CB -0.079 68.801 68.868 0.020 0.000 0.863 115 T HN 0.393 nan 8.240 nan 0.000 0.430 116 N N 0.976 119.691 118.700 0.024 0.000 2.104 116 N HA -0.055 4.685 4.740 0.000 0.000 0.190 116 N C 2.172 177.692 175.510 0.017 0.000 1.024 116 N CA 1.212 54.269 53.050 0.010 0.000 0.853 116 N CB -0.424 38.058 38.487 -0.008 0.000 1.008 116 N HN 0.284 nan 8.380 nan 0.000 0.424 117 S N 1.232 116.962 115.700 0.051 0.000 2.402 117 S HA 0.076 4.546 4.470 0.000 0.000 0.229 117 S C 2.190 176.782 174.600 -0.013 0.000 1.021 117 S CA 0.407 58.621 58.200 0.024 0.000 0.974 117 S CB -0.108 63.131 63.200 0.064 0.000 0.800 117 S HN 0.230 nan 8.310 nan 0.000 0.484 118 L N 1.187 122.426 121.223 0.027 0.000 2.046 118 L HA -0.088 4.253 4.340 0.000 0.000 0.208 118 L C 2.779 179.658 176.870 0.015 0.000 1.077 118 L CA 1.232 56.087 54.840 0.026 0.000 0.747 118 L CB -0.443 41.649 42.059 0.055 0.000 0.896 118 L HN 0.262 nan 8.230 nan 0.000 0.432 119 R N 0.468 120.971 120.500 0.006 0.000 2.066 119 R HA -0.163 4.177 4.340 0.000 0.000 0.232 119 R C 2.295 178.569 176.300 -0.044 0.000 1.131 119 R CA 1.566 57.659 56.100 -0.013 0.000 0.955 119 R CB -0.212 30.081 30.300 -0.012 0.000 0.851 119 R HN 0.274 nan 8.270 nan 0.000 0.432 120 M N 0.324 119.893 119.600 -0.053 0.000 2.108 120 M HA -0.137 4.344 4.480 0.000 0.000 0.261 120 M C 2.486 178.704 176.300 -0.136 0.000 1.066 120 M CA 1.926 57.170 55.300 -0.094 0.000 1.107 120 M CB -0.267 32.290 32.600 -0.072 0.000 1.356 120 M HN 0.322 nan 8.290 nan 0.000 0.406 121 A N -0.380 122.402 122.820 -0.065 0.000 1.902 121 A HA -0.254 4.067 4.320 0.000 0.000 0.217 121 A C 2.002 179.566 177.584 -0.033 0.000 1.181 121 A CA 1.904 53.949 52.037 0.013 0.000 0.623 121 A CB -0.802 18.272 19.000 0.123 0.000 0.818 121 A HN 0.575 nan 8.150 nan 0.000 0.443 122 Q N -0.733 119.055 119.800 -0.020 0.000 2.124 122 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 122 Q C 1.967 177.905 176.000 -0.104 0.000 0.977 122 Q CA 1.621 57.415 55.803 -0.016 0.000 0.850 122 Q CB -0.113 28.628 28.738 0.005 0.000 0.901 122 Q HN 0.796 nan 8.270 nan 0.000 0.429 123 Q N -0.015 119.689 119.800 -0.159 0.000 2.515 123 Q HA -0.041 4.300 4.340 0.000 0.000 0.212 123 Q C -0.351 175.429 176.000 -0.366 0.000 0.970 123 Q CA 0.462 56.143 55.803 -0.203 0.000 0.941 123 Q CB 0.351 28.984 28.738 -0.175 0.000 0.998 123 Q HN 0.178 nan 8.270 nan 0.000 0.518 124 K N -0.213 119.805 120.400 -0.637 0.000 3.230 124 K HA -0.194 4.126 4.320 0.000 0.000 0.285 124 K C -0.801 174.956 176.600 -1.404 0.000 1.196 124 K CA 0.633 56.083 56.287 -1.395 0.000 0.838 124 K CB -1.571 30.449 32.500 -0.799 0.000 1.262 124 K HN 0.307 nan 8.250 nan 0.000 0.492 125 R N 0.360 120.369 120.500 -0.818 0.000 3.657 125 R HA 0.122 4.462 4.340 0.000 0.000 0.220 125 R C 0.905 177.045 176.300 -0.265 0.000 1.548 125 R CA -0.343 55.486 56.100 -0.452 0.000 1.465 125 R CB -0.322 29.836 30.300 -0.237 0.000 1.330 125 R HN 0.260 nan 8.270 nan 0.000 0.707 126 W N 0.944 122.251 121.300 0.011 0.000 2.301 126 W HA -0.258 4.403 4.660 0.002 0.000 0.325 126 W C 1.258 177.783 176.519 0.011 0.000 1.250 126 W CA 0.847 58.206 57.345 0.022 0.000 1.261 126 W CB -0.170 29.312 29.460 0.037 0.000 1.157 126 W HN 0.399 nan 8.180 nan 0.000 0.473 127 D N 0.071 120.601 120.400 0.216 0.000 2.092 127 D HA -0.187 4.453 4.640 0.000 0.000 0.193 127 D C 1.891 178.230 176.300 0.065 0.000 0.994 127 D CA 1.933 56.005 54.000 0.120 0.000 0.828 127 D CB -0.410 40.440 40.800 0.082 0.000 0.963 127 D HN 0.287 nan 8.370 nan 0.000 0.450 128 E N 0.436 120.653 120.200 0.029 0.000 2.110 128 E HA -0.130 4.220 4.350 0.000 0.000 0.193 128 E C 2.123 178.728 176.600 0.008 0.000 0.988 128 E CA 0.919 57.321 56.400 0.003 0.000 0.804 128 E CB -0.141 29.544 29.700 -0.024 0.000 0.745 128 E HN 0.245 nan 8.360 nan 0.000 0.458 129 A N 1.894 124.726 122.820 0.020 0.000 1.883 129 A HA -0.144 4.176 4.320 0.000 0.000 0.217 129 A C 2.475 180.070 177.584 0.018 0.000 1.186 129 A CA 1.787 53.828 52.037 0.007 0.000 0.624 129 A CB -0.765 18.240 19.000 0.008 0.000 0.822 129 A HN 0.299 nan 8.150 nan 0.000 0.444 130 A N -0.708 122.145 122.820 0.054 0.000 1.908 130 A HA -0.026 4.295 4.320 0.000 0.000 0.218 130 A C 2.260 179.855 177.584 0.019 0.000 1.181 130 A CA 1.883 53.957 52.037 0.063 0.000 0.627 130 A CB -0.942 18.116 19.000 0.096 0.000 0.818 130 A HN 0.396 nan 8.150 nan 0.000 0.445 131 V N 1.079 120.996 119.914 0.005 0.000 2.307 131 V HA -0.250 3.870 4.120 0.000 0.000 0.245 131 V C 2.523 178.598 176.094 -0.031 0.000 1.045 131 V CA 2.091 64.372 62.300 -0.032 0.000 1.024 131 V CB -0.891 30.920 31.823 -0.020 0.000 0.651 131 V HN 0.756 nan 8.190 nan 0.000 0.449 132 N N 0.199 118.899 118.700 0.000 0.000 2.166 132 N HA -0.153 4.587 4.740 0.000 0.000 0.186 132 N C 1.881 177.434 175.510 0.072 0.000 1.019 132 N CA 1.438 54.499 53.050 0.017 0.000 0.856 132 N CB -0.089 38.410 38.487 0.021 0.000 0.993 132 N HN 0.440 nan 8.380 nan 0.000 0.426 133 L N 0.742 122.035 121.223 0.117 0.000 2.083 133 L HA -0.109 4.231 4.340 0.000 0.000 0.209 133 L C 2.486 179.519 176.870 0.272 0.000 1.083 133 L CA 1.190 56.208 54.840 0.296 0.000 0.752 133 L CB -0.401 41.849 42.059 0.317 0.000 0.899 133 L HN 0.164 nan 8.230 nan 0.000 0.433 134 A N -0.554 122.249 122.820 -0.028 0.000 2.121 134 A HA -0.116 4.204 4.320 0.000 0.000 0.218 134 A C 1.362 178.788 177.584 -0.263 0.000 1.154 134 A CA 0.771 52.546 52.037 -0.437 0.000 0.679 134 A CB -0.296 18.179 19.000 -0.875 0.000 0.795 134 A HN 0.268 nan 8.150 nan 0.000 0.458 135 K N 1.783 122.144 120.400 -0.065 0.000 2.737 135 K HA 0.191 4.511 4.320 0.000 0.000 0.251 135 K C -0.488 176.146 176.600 0.057 0.000 1.280 135 K CA 0.288 56.569 56.287 -0.010 0.000 1.219 135 K CB -0.316 32.169 32.500 -0.024 0.000 1.587 135 K HN 0.543 nan 8.250 nan 0.000 0.279 136 S N -1.374 114.416 115.700 0.151 0.000 2.596 136 S HA 0.280 4.750 4.470 0.000 0.000 0.270 136 S C 0.565 175.313 174.600 0.247 0.000 1.155 136 S CA -1.163 57.151 58.200 0.190 0.000 0.827 136 S CB 2.038 65.469 63.200 0.384 0.000 1.130 136 S HN 0.447 nan 8.310 nan 0.000 0.467 137 R N -0.241 120.384 120.500 0.207 0.000 2.096 137 R HA -0.106 4.234 4.340 0.000 0.000 0.235 137 R C 1.849 178.324 176.300 0.291 0.000 1.127 137 R CA 1.861 58.081 56.100 0.199 0.000 0.968 137 R CB -0.510 29.882 30.300 0.153 0.000 0.861 137 R HN 0.777 nan 8.270 nan 0.000 0.440 138 W N 0.845 122.258 121.300 0.188 0.000 2.304 138 W HA -0.320 4.341 4.660 0.002 0.000 0.315 138 W C 1.867 178.508 176.519 0.203 0.000 1.233 138 W CA 1.959 59.433 57.345 0.215 0.000 1.261 138 W CB -1.006 28.651 29.460 0.328 0.000 1.150 138 W HN 0.229 nan 8.180 nan 0.000 0.494 139 Y N 1.406 121.717 120.300 0.019 0.000 2.200 139 Y HA -0.179 4.372 4.550 0.001 0.000 0.290 139 Y C 2.125 177.939 175.900 -0.144 0.000 1.137 139 Y CA 2.672 60.595 58.100 -0.294 0.000 1.163 139 Y CB -0.926 37.453 38.460 -0.135 0.000 0.988 139 Y HN 0.009 nan 8.280 nan 0.000 0.518 140 N N -0.589 118.178 118.700 0.112 0.000 2.331 140 N HA -0.148 4.592 4.740 0.000 0.000 0.180 140 N C 1.612 177.082 175.510 -0.066 0.000 1.019 140 N CA 1.114 54.165 53.050 0.002 0.000 0.881 140 N CB -0.013 38.531 38.487 0.096 0.000 0.972 140 N HN 0.377 nan 8.380 nan 0.000 0.435 141 Q N -0.412 119.377 119.800 -0.019 0.000 2.123 141 Q HA 0.049 4.390 4.340 0.000 0.000 0.196 141 Q C 0.476 176.434 176.000 -0.069 0.000 0.958 141 Q CA 1.081 56.875 55.803 -0.016 0.000 0.841 141 Q CB -0.014 28.756 28.738 0.052 0.000 0.915 141 Q HN 0.407 nan 8.270 nan 0.000 0.455 142 T N -1.362 113.114 114.554 -0.130 0.000 3.401 142 T HA 0.287 4.638 4.350 0.000 0.000 0.341 142 T C -2.287 172.208 174.700 -0.342 0.000 1.674 142 T CA -1.575 60.429 62.100 -0.161 0.000 1.600 142 T CB 1.263 70.099 68.868 -0.054 0.000 0.974 142 T HN -0.092 nan 8.240 nan 0.000 0.672 143 P HA -0.083 nan 4.420 nan 0.000 0.217 143 P C 1.206 178.229 177.300 -0.462 0.000 1.150 143 P CA 1.031 63.711 63.100 -0.700 0.000 0.832 143 P CB 0.212 31.494 31.700 -0.697 0.000 0.787 144 N N -0.166 118.367 118.700 -0.278 0.000 2.188 144 N HA -0.127 4.614 4.740 0.000 0.000 0.184 144 N C 2.001 177.414 175.510 -0.163 0.000 1.018 144 N CA 0.827 53.763 53.050 -0.190 0.000 0.858 144 N CB -0.690 37.719 38.487 -0.131 0.000 0.989 144 N HN 0.201 nan 8.380 nan 0.000 0.426 145 R N 1.010 121.426 120.500 -0.141 0.000 2.062 145 R HA -0.016 4.324 4.340 0.000 0.000 0.231 145 R C 2.058 178.306 176.300 -0.087 0.000 1.136 145 R CA 1.392 57.461 56.100 -0.051 0.000 0.948 145 R CB -0.300 30.026 30.300 0.044 0.000 0.845 145 R HN 0.149 nan 8.270 nan 0.000 0.430 146 A N 1.573 124.180 122.820 -0.356 0.000 1.892 146 A HA -0.240 4.080 4.320 0.000 0.000 0.218 146 A C 2.077 179.505 177.584 -0.260 0.000 1.188 146 A CA 1.964 53.548 52.037 -0.755 0.000 0.631 146 A CB -0.503 17.647 19.000 -1.417 0.000 0.822 146 A HN 0.395 nan 8.150 nan 0.000 0.447 147 K N -0.906 119.408 120.400 -0.143 0.000 2.074 147 K HA -0.169 4.151 4.320 0.000 0.000 0.209 147 K C 2.373 178.985 176.600 0.021 0.000 1.048 147 K CA 1.640 57.934 56.287 0.011 0.000 0.926 147 K CB -0.216 32.274 32.500 -0.017 0.000 0.713 147 K HN 0.419 nan 8.250 nan 0.000 0.444 148 R N 0.350 120.832 120.500 -0.030 0.000 2.081 148 R HA -0.096 4.245 4.340 0.000 0.000 0.235 148 R C 2.330 178.733 176.300 0.171 0.000 1.131 148 R CA 1.246 57.309 56.100 -0.062 0.000 0.960 148 R CB -0.365 29.749 30.300 -0.310 0.000 0.856 148 R HN 0.032 nan 8.270 nan 0.000 0.436 149 V N 1.380 121.465 119.914 0.285 0.000 2.358 149 V HA -0.223 3.897 4.120 0.000 0.000 0.246 149 V C 2.282 178.636 176.094 0.434 0.000 1.047 149 V CA 1.631 64.189 62.300 0.429 0.000 1.035 149 V CB -0.355 31.826 31.823 0.597 0.000 0.658 149 V HN 0.275 nan 8.190 nan 0.000 0.452 150 I N -0.096 120.712 120.570 0.397 0.000 2.226 150 I HA -0.229 3.942 4.170 0.000 0.000 0.245 150 I C 2.534 178.806 176.117 0.257 0.000 1.100 150 I CA 1.777 63.296 61.300 0.366 0.000 1.374 150 I CB -0.634 37.515 38.000 0.249 0.000 1.057 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 T N 0.100 114.757 114.554 0.171 0.000 2.833 151 T HA -0.150 4.200 4.350 0.000 0.000 0.269 151 T C 1.872 176.618 174.700 0.077 0.000 1.054 151 T CA 1.829 63.994 62.100 0.109 0.000 1.135 151 T CB -0.229 68.680 68.868 0.068 0.000 0.869 151 T HN 0.382 nan 8.240 nan 0.000 0.466 152 T N 1.355 115.970 114.554 0.101 0.000 2.737 152 T HA -0.018 4.332 4.350 0.000 0.000 0.265 152 T C 1.513 176.128 174.700 -0.141 0.000 1.038 152 T CA 0.845 62.919 62.100 -0.042 0.000 1.144 152 T CB -0.404 68.457 68.868 -0.012 0.000 0.866 152 T HN 0.246 nan 8.240 nan 0.000 0.434 153 F N 1.512 121.412 119.950 -0.083 0.000 2.146 153 F HA 0.095 4.622 4.527 -0.000 0.000 0.298 153 F C 2.559 178.244 175.800 -0.193 0.000 1.096 153 F CA 0.789 58.716 58.000 -0.122 0.000 1.275 153 F CB -0.259 38.763 39.000 0.037 0.000 1.008 153 F HN -0.053 nan 8.300 nan 0.000 0.480 154 R N -0.464 120.148 120.500 0.187 0.000 2.075 154 R HA -0.133 4.208 4.340 0.000 0.000 0.232 154 R C 2.077 178.293 176.300 -0.140 0.000 1.126 154 R CA 2.024 58.184 56.100 0.099 0.000 0.963 154 R CB -0.390 29.984 30.300 0.123 0.000 0.858 154 R HN 0.396 nan 8.270 nan 0.000 0.435 155 T N -4.293 110.163 114.554 -0.163 0.000 3.037 155 T HA 0.195 4.546 4.350 0.000 0.000 0.251 155 T C 1.324 175.803 174.700 -0.367 0.000 1.079 155 T CA 0.514 62.478 62.100 -0.226 0.000 1.067 155 T CB 0.670 69.463 68.868 -0.126 0.000 0.948 155 T HN 0.398 nan 8.240 nan 0.000 0.496 156 G N 1.635 110.161 108.800 -0.457 0.000 2.148 156 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 156 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 156 G C 0.263 174.898 174.900 -0.441 0.000 0.981 156 G CA 0.786 45.587 45.100 -0.498 0.000 0.670 156 G HN 1.253 nan 8.290 nan 0.000 0.528 157 T N -4.450 109.877 114.554 -0.379 0.000 2.888 157 T HA 0.587 4.937 4.350 0.000 0.000 0.288 157 T C 0.262 174.767 174.700 -0.324 0.000 1.063 157 T CA -0.476 61.430 62.100 -0.324 0.000 1.010 157 T CB 1.345 70.142 68.868 -0.119 0.000 1.214 157 T HN 0.333 nan 8.240 nan 0.000 0.533 158 W N 0.323 121.628 121.300 0.009 0.000 3.305 158 W HA 0.266 4.927 4.660 0.001 0.000 0.392 158 W C 0.792 177.381 176.519 0.117 0.000 1.121 158 W CA -0.631 56.761 57.345 0.079 0.000 1.909 158 W CB 0.095 29.578 29.460 0.039 0.000 1.065 158 W HN 0.713 nan 8.180 nan 0.000 0.714 159 D N 0.894 121.427 120.400 0.221 0.000 2.182 159 D HA -0.205 4.435 4.640 0.000 0.000 0.201 159 D C 2.212 178.591 176.300 0.132 0.000 0.986 159 D CA 1.596 55.688 54.000 0.153 0.000 0.847 159 D CB -0.484 40.362 40.800 0.076 0.000 0.942 159 D HN 0.220 nan 8.370 nan 0.000 0.467 160 A N -0.331 122.568 122.820 0.132 0.000 2.121 160 A HA -0.156 4.164 4.320 0.000 0.000 0.218 160 A C 1.369 178.850 177.584 -0.172 0.000 1.154 160 A CA 0.829 52.845 52.037 -0.035 0.000 0.679 160 A CB -0.614 18.330 19.000 -0.094 0.000 0.795 160 A HN 0.269 nan 8.150 nan 0.000 0.458 161 Y N -0.568 119.816 120.300 0.139 0.000 2.457 161 Y HA 0.234 4.784 4.550 0.000 0.000 0.263 161 Y C 0.964 176.898 175.900 0.057 0.000 1.164 161 Y CA -0.086 58.077 58.100 0.105 0.000 1.274 161 Y CB 0.138 38.679 38.460 0.136 0.000 1.097 161 Y HN 0.066 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.488 120.400 0.147 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.338 56.287 0.084 0.000 0.838 162 K CB 0.000 32.548 32.500 0.080 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543