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 3c5c_1_A DATA FIRST_RESID 19 DATA SEQUENCE LEVNLAILGR RGAGKSALTV KFLTKRFISE YDPNLEDTYS SEETVDHQPV DATA SEQUENCE HLRVMDTADX XXPRNCERYL NWAHAFLVVY SVDSRQSFDS SSSYLELLAL DATA SEQUENCE HAKETQRSIP ALLLGNKLDM AQYRQVTKAE GVALAGRFGC LFFEVSACLD DATA SEQUENCE FEHVQHVFHE AVREARR 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.927 176.870 0.095 0.000 1.165 19 L CA 0.000 54.870 54.840 0.049 0.000 0.813 19 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 20 E N 1.794 122.043 120.200 0.082 0.000 2.174 20 E HA 0.760 5.187 4.350 0.128 0.000 0.282 20 E C -1.172 175.469 176.600 0.068 0.000 0.992 20 E CA -0.651 55.813 56.400 0.106 0.000 0.803 20 E CB 2.574 32.328 29.700 0.089 0.000 1.090 20 E HN 0.603 nan 8.360 nan 0.000 0.396 21 V N 4.179 124.142 119.914 0.081 0.000 2.444 21 V HA 0.210 4.407 4.120 0.128 0.000 0.294 21 V C -0.452 175.645 176.094 0.005 0.000 1.022 21 V CA -1.081 61.277 62.300 0.097 0.000 0.850 21 V CB 1.728 33.566 31.823 0.024 0.000 0.992 21 V HN 0.540 nan 8.190 nan 0.000 0.426 22 N N 4.294 122.879 118.700 -0.192 0.000 2.419 22 N HA 0.529 5.346 4.740 0.128 0.000 0.264 22 N C -0.897 174.295 175.510 -0.530 0.000 1.031 22 N CA -0.368 52.207 53.050 -0.792 0.000 0.951 22 N CB 1.891 39.078 38.487 -2.167 0.000 1.101 22 N HN 0.513 nan 8.380 nan 0.000 0.488 23 L N 1.863 122.982 121.223 -0.174 0.000 2.333 23 L HA 0.763 5.180 4.340 0.128 0.000 0.280 23 L C -0.759 176.185 176.870 0.124 0.000 1.004 23 L CA -0.940 53.846 54.840 -0.090 0.000 0.820 23 L CB 1.366 43.405 42.059 -0.033 0.000 1.247 23 L HN 0.570 nan 8.230 nan 0.000 0.416 24 A N 5.892 128.720 122.820 0.012 0.000 2.330 24 A HA 0.818 5.215 4.320 0.128 0.000 0.327 24 A C -1.073 176.541 177.584 0.050 0.000 1.155 24 A CA -0.558 51.560 52.037 0.135 0.000 0.803 24 A CB 0.801 19.933 19.000 0.221 0.000 1.208 24 A HN 0.524 nan 8.150 nan 0.000 0.477 25 I N 3.397 123.966 120.570 -0.002 0.000 2.355 25 I HA 0.416 4.663 4.170 0.128 0.000 0.288 25 I C -0.260 175.749 176.117 -0.179 0.000 0.999 25 I CA -0.168 61.084 61.300 -0.080 0.000 1.163 25 I CB 0.344 38.308 38.000 -0.060 0.000 1.316 25 I HN 0.523 nan 8.210 nan 0.000 0.454 26 L N 4.620 125.678 121.223 -0.275 0.000 2.286 26 L HA 1.031 5.448 4.340 0.128 0.000 0.265 26 L C 0.396 176.887 176.870 -0.631 0.000 1.012 26 L CA -0.740 53.770 54.840 -0.550 0.000 0.818 26 L CB 2.214 43.856 42.059 -0.694 0.000 1.337 26 L HN 0.784 nan 8.230 nan 0.000 0.438 27 G N 0.323 108.483 108.800 -1.065 0.000 2.326 27 G HA2 -0.011 4.026 3.960 0.128 0.000 0.413 27 G HA3 -0.011 4.026 3.960 0.128 0.000 0.413 27 G C -1.579 173.189 174.900 -0.220 0.000 1.444 27 G CA -1.007 43.686 45.100 -0.678 0.000 1.002 27 G HN 0.625 nan 8.290 nan 0.000 0.649 28 R N 0.524 121.087 120.500 0.105 0.000 2.522 28 R HA 0.246 4.662 4.340 0.128 0.000 0.284 28 R C 1.136 177.492 176.300 0.093 0.000 1.032 28 R CA -0.289 55.916 56.100 0.174 0.000 1.049 28 R CB 0.282 30.699 30.300 0.195 0.000 0.956 28 R HN 0.677 nan 8.270 nan 0.000 0.422 29 R N 2.488 123.044 120.500 0.092 0.000 2.478 29 R HA -0.181 4.236 4.340 0.128 0.000 0.281 29 R C 0.831 177.177 176.300 0.077 0.000 0.939 29 R CA 1.913 58.058 56.100 0.075 0.000 1.120 29 R CB -0.037 30.308 30.300 0.074 0.000 0.885 29 R HN 0.964 nan 8.270 nan 0.000 0.415 30 G N 1.927 110.770 108.800 0.071 0.000 2.213 30 G HA2 -0.356 3.681 3.960 0.128 0.000 0.236 30 G HA3 -0.356 3.681 3.960 0.128 0.000 0.236 30 G C 0.764 175.712 174.900 0.079 0.000 0.991 30 G CA 0.362 45.507 45.100 0.075 0.000 0.629 30 G HN 0.837 nan 8.290 nan 0.000 0.517 31 A N 0.142 123.006 122.820 0.074 0.000 2.066 31 A HA 0.497 4.894 4.320 0.128 0.000 0.218 31 A C 2.593 180.207 177.584 0.050 0.000 1.157 31 A CA 2.358 54.439 52.037 0.073 0.000 0.670 31 A CB -0.494 18.550 19.000 0.074 0.000 0.804 31 A HN 2.539 nan 8.150 nan 0.000 0.453 32 G N -1.032 107.800 108.800 0.053 0.000 2.135 32 G HA2 -0.197 3.840 3.960 0.128 0.000 0.183 32 G HA3 -0.197 3.840 3.960 0.128 0.000 0.183 32 G C 0.694 175.612 174.900 0.030 0.000 1.004 32 G CA 0.502 45.638 45.100 0.061 0.000 0.677 32 G HN 0.459 nan 8.290 nan 0.000 0.512 33 K N 0.382 120.788 120.400 0.009 0.000 2.032 33 K HA -0.074 4.322 4.320 0.128 0.000 0.209 33 K C 2.590 179.174 176.600 -0.027 0.000 1.048 33 K CA 1.835 58.114 56.287 -0.014 0.000 0.927 33 K CB -0.231 32.251 32.500 -0.030 0.000 0.712 33 K HN 0.336 nan 8.250 nan 0.000 0.441 34 S N 0.803 116.478 115.700 -0.042 0.000 2.371 34 S HA -0.075 4.472 4.470 0.128 0.000 0.224 34 S C 2.161 176.609 174.600 -0.254 0.000 1.029 34 S CA 0.989 59.080 58.200 -0.183 0.000 0.978 34 S CB -0.178 62.963 63.200 -0.099 0.000 0.833 34 S HN 0.422 nan 8.310 nan 0.000 0.466 35 A N 1.609 124.371 122.820 -0.096 0.000 1.908 35 A HA -0.053 4.344 4.320 0.128 0.000 0.218 35 A C 2.110 179.711 177.584 0.028 0.000 1.181 35 A CA 1.236 53.264 52.037 -0.014 0.000 0.627 35 A CB -0.753 18.362 19.000 0.191 0.000 0.818 35 A HN 0.447 nan 8.150 nan 0.000 0.445 36 L N -1.013 120.238 121.223 0.046 0.000 2.056 36 L HA -0.142 4.275 4.340 0.128 0.000 0.207 36 L C 2.828 179.758 176.870 0.101 0.000 1.078 36 L CA 1.711 56.616 54.840 0.108 0.000 0.749 36 L CB -0.806 41.330 42.059 0.127 0.000 0.901 36 L HN 0.349 nan 8.230 nan 0.000 0.433 37 T N -0.640 113.923 114.554 0.015 0.000 2.708 37 T HA -0.165 4.262 4.350 0.128 0.000 0.266 37 T C 1.962 176.520 174.700 -0.236 0.000 1.037 37 T CA 1.453 63.481 62.100 -0.119 0.000 1.146 37 T CB -0.219 68.485 68.868 -0.273 0.000 0.865 37 T HN 0.050 nan 8.240 nan 0.000 0.435 38 V N 1.422 121.150 119.914 -0.310 0.000 2.427 38 V HA -0.121 4.075 4.120 0.128 0.000 0.248 38 V C 2.485 178.491 176.094 -0.146 0.000 1.051 38 V CA 1.516 63.636 62.300 -0.301 0.000 1.048 38 V CB -0.499 31.079 31.823 -0.408 0.000 0.666 38 V HN 0.309 nan 8.190 nan 0.000 0.456 39 K N 0.482 120.851 120.400 -0.051 0.000 2.026 39 K HA -0.195 4.202 4.320 0.128 0.000 0.208 39 K C 1.938 178.597 176.600 0.098 0.000 1.048 39 K CA 1.769 58.088 56.287 0.053 0.000 0.929 39 K CB -0.756 31.820 32.500 0.127 0.000 0.713 39 K HN 0.328 nan 8.250 nan 0.000 0.439 40 F N 1.077 120.927 119.950 -0.167 0.000 2.065 40 F HA -0.176 4.434 4.527 0.138 0.000 0.298 40 F C 1.618 177.348 175.800 -0.117 0.000 1.112 40 F CA 1.804 59.632 58.000 -0.285 0.000 1.212 40 F CB -0.450 37.858 39.000 -1.154 0.000 0.975 40 F HN 0.021 nan 8.300 nan 0.000 0.476 41 L N -0.527 120.494 121.223 -0.336 0.000 2.093 41 L HA -0.159 4.258 4.340 0.128 0.000 0.208 41 L C 2.240 178.929 176.870 -0.303 0.000 1.085 41 L CA 1.887 56.518 54.840 -0.348 0.000 0.755 41 L CB -0.950 41.011 42.059 -0.163 0.000 0.904 41 L HN 0.427 nan 8.230 nan 0.000 0.435 42 T N -5.849 108.557 114.554 -0.246 0.000 2.975 42 T HA 0.156 4.583 4.350 0.128 0.000 0.257 42 T C 0.849 175.379 174.700 -0.285 0.000 1.003 42 T CA -0.276 61.691 62.100 -0.221 0.000 0.932 42 T CB 0.288 69.073 68.868 -0.139 0.000 1.087 42 T HN 0.205 nan 8.240 nan 0.000 0.512 43 K N 0.652 120.840 120.400 -0.353 0.000 3.274 43 K HA -0.150 4.247 4.320 0.128 0.000 0.300 43 K C -0.370 176.151 176.600 -0.131 0.000 1.230 43 K CA 0.666 56.708 56.287 -0.408 0.000 0.884 43 K CB -1.013 31.044 32.500 -0.739 0.000 1.242 43 K HN 0.383 nan 8.250 nan 0.000 0.467 44 R N 0.302 120.765 120.500 -0.062 0.000 2.740 44 R HA 0.372 4.789 4.340 0.128 0.000 0.282 44 R C -0.624 175.730 176.300 0.090 0.000 0.969 44 R CA -0.851 55.256 56.100 0.012 0.000 0.918 44 R CB 0.781 31.065 30.300 -0.026 0.000 1.175 44 R HN 0.012 nan 8.270 nan 0.000 0.464 45 F N 3.482 123.422 119.950 -0.018 0.000 2.424 45 F HA 0.363 4.966 4.527 0.126 0.000 0.356 45 F C -0.451 175.344 175.800 -0.008 0.000 1.110 45 F CA -0.838 57.156 58.000 -0.010 0.000 1.161 45 F CB 0.522 39.527 39.000 0.009 0.000 1.115 45 F HN 0.224 nan 8.300 nan 0.000 0.507 46 I N 6.692 126.891 120.570 -0.618 0.000 2.382 46 I HA 0.128 4.375 4.170 0.128 0.000 0.286 46 I C 0.852 176.502 176.117 -0.779 0.000 1.002 46 I CA -0.224 60.757 61.300 -0.532 0.000 1.135 46 I CB 1.408 39.286 38.000 -0.202 0.000 1.288 46 I HN 0.772 nan 8.210 nan 0.000 0.448 47 S N 2.636 117.874 115.700 -0.771 0.000 2.503 47 S HA 0.058 4.604 4.470 0.128 0.000 0.217 47 S C 0.571 175.067 174.600 -0.173 0.000 0.999 47 S CA 0.043 57.883 58.200 -0.599 0.000 0.914 47 S CB 0.341 63.324 63.200 -0.362 0.000 0.782 47 S HN 0.513 nan 8.310 nan 0.000 0.520 48 E N 0.171 120.307 120.200 -0.108 0.000 2.235 48 E HA 0.495 4.922 4.350 0.128 0.000 0.252 48 E C -2.349 174.282 176.600 0.052 0.000 0.886 48 E CA -0.749 55.643 56.400 -0.014 0.000 0.767 48 E CB 1.150 30.837 29.700 -0.021 0.000 1.205 48 E HN 0.489 nan 8.360 nan 0.000 0.421 49 Y N 2.958 123.220 120.300 -0.065 0.000 2.331 49 Y HA 0.290 4.917 4.550 0.129 0.000 0.326 49 Y C -0.180 175.712 175.900 -0.013 0.000 1.020 49 Y CA -1.303 56.771 58.100 -0.043 0.000 1.136 49 Y CB 1.427 39.855 38.460 -0.054 0.000 1.157 49 Y HN 0.585 nan 8.280 nan 0.000 0.444 50 D N 8.241 128.464 120.400 -0.295 0.000 5.802 50 D HA -0.135 4.582 4.640 0.128 0.000 0.186 50 D C -1.728 174.556 176.300 -0.026 0.000 1.265 50 D CA 0.048 53.938 54.000 -0.184 0.000 0.778 50 D CB 0.924 41.557 40.800 -0.279 0.000 1.376 50 D HN 0.412 nan 8.370 nan 0.000 0.788 51 P HA -0.083 nan 4.420 nan 0.000 0.225 51 P C 0.713 178.045 177.300 0.054 0.000 1.148 51 P CA 0.676 63.812 63.100 0.059 0.000 0.779 51 P CB 0.284 32.011 31.700 0.045 0.000 0.780 52 N N -1.014 117.702 118.700 0.027 0.000 2.373 52 N HA 0.029 4.846 4.740 0.128 0.000 0.181 52 N C 0.386 175.916 175.510 0.033 0.000 1.082 52 N CA -0.030 53.037 53.050 0.028 0.000 0.885 52 N CB -0.091 38.402 38.487 0.010 0.000 0.977 52 N HN 0.155 nan 8.380 nan 0.000 0.462 53 L N 2.287 123.531 121.223 0.035 0.000 2.369 53 L HA 0.138 4.555 4.340 0.128 0.000 0.279 53 L C 0.291 177.236 176.870 0.124 0.000 1.108 53 L CA -0.037 54.836 54.840 0.054 0.000 0.852 53 L CB 0.093 42.160 42.059 0.014 0.000 1.169 53 L HN 0.031 nan 8.230 nan 0.000 0.452 54 E N 4.234 124.486 120.200 0.087 0.000 2.166 54 E HA 0.495 4.921 4.350 0.128 0.000 0.275 54 E C -1.379 175.258 176.600 0.061 0.000 0.941 54 E CA -0.553 55.905 56.400 0.096 0.000 0.784 54 E CB 1.066 30.801 29.700 0.059 0.000 1.115 54 E HN 0.694 nan 8.360 nan 0.000 0.399 55 D N 1.730 122.186 120.400 0.094 0.000 2.694 55 D HA 0.233 4.949 4.640 0.128 0.000 0.260 55 D C -1.507 174.772 176.300 -0.035 0.000 1.250 55 D CA -0.400 53.563 54.000 -0.060 0.000 0.763 55 D CB 2.222 42.884 40.800 -0.230 0.000 1.311 55 D HN 0.360 nan 8.370 nan 0.000 0.420 56 T N 1.725 116.175 114.554 -0.173 0.000 2.767 56 T HA 0.495 4.921 4.350 0.128 0.000 0.284 56 T C -0.675 173.934 174.700 -0.152 0.000 0.973 56 T CA -0.194 61.878 62.100 -0.047 0.000 0.996 56 T CB 0.185 69.007 68.868 -0.077 0.000 0.927 56 T HN 0.110 nan 8.240 nan 0.000 0.456 57 Y N 1.021 121.381 120.300 0.099 0.000 2.352 57 Y HA 0.476 5.102 4.550 0.127 0.000 0.339 57 Y C 0.754 176.734 175.900 0.133 0.000 0.992 57 Y CA -0.943 57.218 58.100 0.102 0.000 1.100 57 Y CB 1.564 40.082 38.460 0.096 0.000 1.192 57 Y HN 0.493 nan 8.280 nan 0.000 0.458 58 S N 2.305 118.138 115.700 0.221 0.000 2.489 58 S HA 0.672 5.219 4.470 0.128 0.000 0.291 58 S C -0.650 174.065 174.600 0.192 0.000 1.151 58 S CA -0.822 57.498 58.200 0.199 0.000 1.082 58 S CB 1.021 64.304 63.200 0.140 0.000 1.019 58 S HN 0.671 nan 8.310 nan 0.000 0.492 59 S N 2.000 117.823 115.700 0.206 0.000 2.541 59 S HA 0.497 5.044 4.470 0.128 0.000 0.271 59 S C -1.411 173.273 174.600 0.141 0.000 1.133 59 S CA -1.090 57.201 58.200 0.151 0.000 0.876 59 S CB 1.225 64.493 63.200 0.114 0.000 1.105 59 S HN 0.585 nan 8.310 nan 0.000 0.470 60 E N 1.541 121.783 120.200 0.071 0.000 2.152 60 E HA 0.384 4.811 4.350 0.128 0.000 0.285 60 E C -0.337 176.263 176.600 -0.001 0.000 1.043 60 E CA -0.426 55.968 56.400 -0.011 0.000 0.839 60 E CB 0.700 30.363 29.700 -0.062 0.000 1.069 60 E HN 0.485 nan 8.360 nan 0.000 0.399 61 E N 1.558 121.758 120.200 0.000 0.000 2.299 61 E HA 0.437 4.864 4.350 0.128 0.000 0.260 61 E C -0.725 175.836 176.600 -0.065 0.000 0.944 61 E CA -0.773 55.641 56.400 0.024 0.000 0.815 61 E CB 2.142 31.910 29.700 0.112 0.000 1.252 61 E HN 0.242 nan 8.360 nan 0.000 0.418 62 T N 0.591 115.091 114.554 -0.090 0.000 2.847 62 T HA 0.406 4.832 4.350 0.128 0.000 0.291 62 T C -0.641 173.897 174.700 -0.269 0.000 0.998 62 T CA -0.523 61.500 62.100 -0.129 0.000 0.967 62 T CB 0.893 69.728 68.868 -0.055 0.000 0.954 62 T HN 0.090 nan 8.240 nan 0.000 0.441 63 V N 3.422 123.162 119.914 -0.291 0.000 2.407 63 V HA 0.341 4.538 4.120 0.128 0.000 0.291 63 V C -0.283 175.698 176.094 -0.190 0.000 1.018 63 V CA -0.940 61.158 62.300 -0.336 0.000 0.842 63 V CB 1.274 32.877 31.823 -0.366 0.000 0.996 63 V HN 0.966 nan 8.190 nan 0.000 0.426 64 D N 5.071 125.346 120.400 -0.207 0.000 2.697 64 D HA -0.196 4.521 4.640 0.128 0.000 0.238 64 D C 0.809 177.018 176.300 -0.152 0.000 1.152 64 D CA 1.140 55.015 54.000 -0.209 0.000 0.666 64 D CB -0.872 39.895 40.800 -0.054 0.000 1.037 64 D HN 1.031 nan 8.370 nan 0.000 0.423 65 H N -3.076 115.983 119.070 -0.018 0.000 3.010 65 H HA -0.240 4.393 4.556 0.129 0.000 0.272 65 H C 0.149 175.459 175.328 -0.030 0.000 1.151 65 H CA 1.516 57.553 56.048 -0.017 0.000 1.159 65 H CB -1.673 28.085 29.762 -0.007 0.000 1.295 65 H HN 0.532 nan 8.280 nan 0.000 0.344 66 Q N 1.180 120.985 119.800 0.008 0.000 2.330 66 Q HA 0.374 4.791 4.340 0.128 0.000 0.269 66 Q C -2.432 173.535 176.000 -0.054 0.000 1.022 66 Q CA -1.808 53.989 55.803 -0.010 0.000 0.796 66 Q CB 2.736 31.466 28.738 -0.014 0.000 1.271 66 Q HN 0.041 nan 8.270 nan 0.000 0.450 67 P HA 0.130 nan 4.420 nan 0.000 0.276 67 P C -0.921 176.320 177.300 -0.098 0.000 1.230 67 P CA -0.165 62.884 63.100 -0.085 0.000 0.776 67 P CB 1.074 32.722 31.700 -0.086 0.000 0.888 68 V N 3.844 123.689 119.914 -0.116 0.000 2.638 68 V HA 0.218 4.415 4.120 0.128 0.000 0.306 68 V C 0.177 176.212 176.094 -0.099 0.000 1.052 68 V CA -0.674 61.579 62.300 -0.078 0.000 0.885 68 V CB 1.610 33.403 31.823 -0.049 0.000 0.999 68 V HN 0.566 nan 8.190 nan 0.000 0.424 69 H N 4.461 123.548 119.070 0.029 0.000 2.969 69 H HA 0.296 4.928 4.556 0.127 0.000 0.269 69 H C -0.371 175.001 175.328 0.073 0.000 1.223 69 H CA -0.300 55.780 56.048 0.053 0.000 1.400 69 H CB 1.329 31.121 29.762 0.050 0.000 1.500 69 H HN 0.359 nan 8.280 nan 0.000 0.486 70 L N 5.015 126.357 121.223 0.199 0.000 2.326 70 L HA 0.245 4.661 4.340 0.128 0.000 0.278 70 L C -0.051 176.955 176.870 0.228 0.000 1.092 70 L CA -0.307 54.648 54.840 0.192 0.000 0.810 70 L CB 0.495 42.688 42.059 0.223 0.000 1.153 70 L HN 0.363 nan 8.230 nan 0.000 0.439 71 R N 4.971 125.602 120.500 0.217 0.000 2.360 71 R HA 0.478 4.895 4.340 0.128 0.000 0.318 71 R C -1.401 175.117 176.300 0.363 0.000 0.950 71 R CA -0.687 55.594 56.100 0.302 0.000 0.837 71 R CB 1.332 31.855 30.300 0.372 0.000 1.165 71 R HN 0.405 nan 8.270 nan 0.000 0.458 72 V N 4.628 124.763 119.914 0.368 0.000 2.311 72 V HA 0.329 4.526 4.120 0.128 0.000 0.275 72 V C 0.559 176.874 176.094 0.367 0.000 1.022 72 V CA -0.551 61.960 62.300 0.352 0.000 0.830 72 V CB 1.410 33.416 31.823 0.306 0.000 1.012 72 V HN 0.656 nan 8.190 nan 0.000 0.452 73 M N 4.539 124.332 119.600 0.323 0.000 2.135 73 M HA 0.325 4.882 4.480 0.128 0.000 0.345 73 M C -0.412 175.969 176.300 0.134 0.000 1.340 73 M CA -0.337 55.044 55.300 0.135 0.000 1.162 73 M CB 0.295 32.807 32.600 -0.146 0.000 1.570 73 M HN 0.685 nan 8.290 nan 0.000 0.454 74 D N 4.493 125.007 120.400 0.191 0.000 2.396 74 D HA 0.196 4.913 4.640 0.128 0.000 0.225 74 D C -0.274 176.089 176.300 0.105 0.000 1.121 74 D CA -0.093 53.985 54.000 0.129 0.000 0.853 74 D CB 0.939 41.816 40.800 0.130 0.000 1.043 74 D HN 0.624 nan 8.370 nan 0.000 0.500 75 T N 0.658 115.227 114.554 0.025 0.000 2.899 75 T HA 0.726 5.152 4.350 0.128 0.000 0.284 75 T C -0.090 174.631 174.700 0.035 0.000 1.004 75 T CA -0.921 61.190 62.100 0.018 0.000 1.043 75 T CB 1.681 70.509 68.868 -0.066 0.000 1.013 75 T HN 0.387 nan 8.240 nan 0.000 0.518 76 A N 2.243 125.100 122.820 0.062 0.000 2.446 76 A HA 0.553 4.949 4.320 0.128 0.000 0.282 76 A C -0.437 177.197 177.584 0.083 0.000 1.102 76 A CA -0.888 51.190 52.037 0.068 0.000 0.737 76 A CB 0.875 19.919 19.000 0.073 0.000 1.212 76 A HN 0.855 nan 8.150 nan 0.000 0.434 82 R N 0.607 121.120 120.500 0.022 0.000 2.709 82 R HA 0.707 5.124 4.340 0.128 0.000 0.270 82 R C -0.153 176.128 176.300 -0.032 0.000 1.038 82 R CA -0.144 55.952 56.100 -0.006 0.000 0.872 82 R CB 0.292 30.590 30.300 -0.004 0.000 1.259 82 R HN 0.749 nan 8.270 nan 0.000 0.473 83 N N -0.226 118.439 118.700 -0.057 0.000 2.725 83 N HA -0.184 4.633 4.740 0.128 0.000 0.251 83 N C 0.668 176.059 175.510 -0.197 0.000 1.031 83 N CA 1.125 54.118 53.050 -0.095 0.000 0.720 83 N CB -1.800 36.647 38.487 -0.067 0.000 0.930 83 N HN 0.823 nan 8.380 nan 0.000 0.543 84 C N -0.504 118.632 119.300 -0.274 0.000 2.419 84 C HA -0.066 4.470 4.460 0.128 0.000 0.283 84 C C 2.111 176.586 174.990 -0.858 0.000 1.373 84 C CA 0.703 59.315 59.018 -0.677 0.000 1.781 84 C CB -0.873 26.609 27.740 -0.429 0.000 1.886 84 C HN 0.592 nan 8.230 nan 0.000 0.520 85 E N 1.304 121.258 120.200 -0.409 0.000 2.209 85 E HA -0.205 4.221 4.350 0.128 0.000 0.196 85 E C 2.251 178.732 176.600 -0.199 0.000 0.993 85 E CA 0.867 57.109 56.400 -0.263 0.000 0.819 85 E CB -0.425 29.217 29.700 -0.096 0.000 0.745 85 E HN 0.734 nan 8.360 nan 0.000 0.477 86 R N 0.432 120.791 120.500 -0.234 0.000 2.154 86 R HA -0.258 4.159 4.340 0.128 0.000 0.248 86 R C 1.766 178.037 176.300 -0.049 0.000 1.155 86 R CA 2.041 58.054 56.100 -0.146 0.000 0.979 86 R CB -0.807 29.409 30.300 -0.139 0.000 0.869 86 R HN 0.531 nan 8.270 nan 0.000 0.452 87 Y N -1.597 118.745 120.300 0.070 0.000 2.558 87 Y HA 0.358 4.982 4.550 0.123 0.000 0.273 87 Y C 2.031 178.143 175.900 0.353 0.000 1.100 87 Y CA -0.619 57.626 58.100 0.240 0.000 1.276 87 Y CB -0.220 38.399 38.460 0.265 0.000 1.196 87 Y HN -0.183 nan 8.280 nan 0.000 0.527 88 L N 1.046 122.365 121.223 0.159 0.000 2.083 88 L HA -0.147 4.269 4.340 0.128 0.000 0.209 88 L C 1.110 178.037 176.870 0.096 0.000 1.083 88 L CA 1.459 56.315 54.840 0.026 0.000 0.752 88 L CB -0.412 41.217 42.059 -0.716 0.000 0.899 88 L HN 0.307 nan 8.230 nan 0.000 0.433 89 N N -2.017 116.757 118.700 0.123 0.000 2.270 89 N HA -0.043 4.774 4.740 0.128 0.000 0.198 89 N C 0.977 176.622 175.510 0.226 0.000 1.117 89 N CA 0.194 53.371 53.050 0.212 0.000 0.845 89 N CB 0.432 39.028 38.487 0.181 0.000 0.980 89 N HN 0.436 nan 8.380 nan 0.000 0.486 90 W N 0.975 122.277 121.300 0.003 0.000 3.298 90 W HA 0.473 5.206 4.660 0.121 0.000 0.239 90 W C 0.301 176.668 176.519 -0.252 0.000 1.082 90 W CA 0.167 57.462 57.345 -0.084 0.000 1.711 90 W CB -0.185 29.247 29.460 -0.047 0.000 0.944 90 W HN -0.149 nan 8.180 nan 0.000 0.712 91 A N 0.912 123.640 122.820 -0.154 0.000 2.483 91 A HA 0.082 4.479 4.320 0.128 0.000 0.238 91 A C 0.002 177.171 177.584 -0.692 0.000 1.070 91 A CA 0.641 52.258 52.037 -0.699 0.000 0.770 91 A CB -0.060 18.469 19.000 -0.785 0.000 1.008 91 A HN 0.582 nan 8.150 nan 0.000 0.497 92 H N 0.325 119.086 119.070 -0.515 0.000 2.592 92 H HA 0.491 5.121 4.556 0.123 0.000 0.265 92 H C 0.509 175.672 175.328 -0.275 0.000 0.955 92 H CA 0.639 56.497 56.048 -0.317 0.000 1.175 92 H CB 0.487 30.084 29.762 -0.275 0.000 1.433 92 H HN 0.855 nan 8.280 nan 0.000 0.537 93 A N 0.309 122.925 122.820 -0.341 0.000 2.597 93 A HA 0.519 4.916 4.320 0.128 0.000 0.292 93 A C -1.958 175.332 177.584 -0.490 0.000 1.057 93 A CA -0.707 51.172 52.037 -0.263 0.000 0.674 93 A CB 0.841 19.772 19.000 -0.115 0.000 1.278 93 A HN 0.087 nan 8.150 nan 0.000 0.416 94 F N 0.187 120.125 119.950 -0.020 0.000 2.532 94 F HA 0.671 5.273 4.527 0.125 0.000 0.321 94 F C -0.087 175.653 175.800 -0.100 0.000 1.089 94 F CA -0.614 57.355 58.000 -0.051 0.000 0.926 94 F CB 2.055 41.035 39.000 -0.034 0.000 1.168 94 F HN 0.401 nan 8.300 nan 0.000 0.459 95 L N 3.745 124.981 121.223 0.022 0.000 2.287 95 L HA 0.619 5.036 4.340 0.128 0.000 0.287 95 L C -0.889 175.950 176.870 -0.051 0.000 1.022 95 L CA -0.945 53.846 54.840 -0.081 0.000 0.814 95 L CB 1.370 43.262 42.059 -0.278 0.000 1.217 95 L HN 0.286 nan 8.230 nan 0.000 0.420 96 V N 4.573 124.473 119.914 -0.023 0.000 2.347 96 V HA 0.363 4.559 4.120 0.128 0.000 0.280 96 V C 0.105 176.207 176.094 0.014 0.000 1.021 96 V CA -0.574 61.691 62.300 -0.058 0.000 0.847 96 V CB 1.930 33.731 31.823 -0.037 0.000 0.990 96 V HN 0.447 nan 8.190 nan 0.000 0.444 97 V N 6.544 126.438 119.914 -0.034 0.000 2.459 97 V HA 0.577 4.774 4.120 0.128 0.000 0.295 97 V C -0.524 175.647 176.094 0.128 0.000 1.029 97 V CA -0.657 61.645 62.300 0.003 0.000 0.874 97 V CB 1.273 33.057 31.823 -0.063 0.000 0.985 97 V HN 0.867 nan 8.190 nan 0.000 0.438 98 Y N 1.789 122.151 120.300 0.104 0.000 2.633 98 Y HA 0.827 5.446 4.550 0.116 0.000 0.339 98 Y C -0.056 175.929 175.900 0.141 0.000 1.045 98 Y CA -1.410 56.778 58.100 0.148 0.000 1.098 98 Y CB 1.757 40.369 38.460 0.253 0.000 1.296 98 Y HN 0.440 nan 8.280 nan 0.000 0.494 99 S N 0.675 116.513 115.700 0.230 0.000 2.462 99 S HA 0.326 4.873 4.470 0.128 0.000 0.294 99 S C 0.818 175.566 174.600 0.247 0.000 1.144 99 S CA -0.294 57.974 58.200 0.114 0.000 1.088 99 S CB 0.910 64.183 63.200 0.123 0.000 1.009 99 S HN 1.192 nan 8.310 nan 0.000 0.484 100 V N 2.016 121.996 119.914 0.111 0.000 2.913 100 V HA -0.009 4.188 4.120 0.128 0.000 0.260 100 V C 1.243 177.426 176.094 0.149 0.000 1.098 100 V CA 1.857 64.267 62.300 0.184 0.000 1.121 100 V CB -0.846 31.036 31.823 0.097 0.000 0.714 100 V HN 0.890 nan 8.190 nan 0.000 0.487 101 D N 0.160 120.641 120.400 0.134 0.000 2.342 101 D HA 0.172 4.888 4.640 0.128 0.000 0.221 101 D C 0.723 177.099 176.300 0.126 0.000 1.101 101 D CA 0.566 54.642 54.000 0.127 0.000 0.837 101 D CB 0.152 41.024 40.800 0.120 0.000 0.938 101 D HN 0.487 nan 8.370 nan 0.000 0.508 102 S N -0.139 115.656 115.700 0.159 0.000 2.746 102 S HA 0.351 4.898 4.470 0.128 0.000 0.273 102 S C 0.621 175.334 174.600 0.189 0.000 1.172 102 S CA -0.777 57.517 58.200 0.157 0.000 1.116 102 S CB 1.215 64.510 63.200 0.158 0.000 1.057 102 S HN 0.005 nan 8.310 nan 0.000 0.483 103 R N 3.335 123.919 120.500 0.140 0.000 2.103 103 R HA -0.064 4.353 4.340 0.128 0.000 0.242 103 R C 2.013 178.419 176.300 0.178 0.000 1.142 103 R CA 2.113 58.307 56.100 0.157 0.000 0.960 103 R CB -0.496 29.867 30.300 0.105 0.000 0.858 103 R HN 0.721 nan 8.270 nan 0.000 0.439 104 Q N -0.286 119.593 119.800 0.132 0.000 2.096 104 Q HA -0.207 4.210 4.340 0.128 0.000 0.208 104 Q C 2.192 178.271 176.000 0.133 0.000 0.993 104 Q CA 2.199 58.068 55.803 0.110 0.000 0.862 104 Q CB -0.516 28.278 28.738 0.092 0.000 0.915 104 Q HN 0.415 nan 8.270 nan 0.000 0.416 105 S N -0.140 115.669 115.700 0.181 0.000 2.368 105 S HA -0.151 4.395 4.470 0.128 0.000 0.225 105 S C 1.652 176.405 174.600 0.256 0.000 1.030 105 S CA 1.030 59.368 58.200 0.230 0.000 0.999 105 S CB -0.300 63.068 63.200 0.280 0.000 0.844 105 S HN 0.393 nan 8.310 nan 0.000 0.459 106 F N 2.538 122.516 119.950 0.047 0.000 2.102 106 F HA -0.069 4.540 4.527 0.136 0.000 0.298 106 F C 2.079 177.792 175.800 -0.146 0.000 1.105 106 F CA 1.886 59.742 58.000 -0.240 0.000 1.239 106 F CB -0.704 38.092 39.000 -0.340 0.000 0.991 106 F HN 0.195 nan 8.300 nan 0.000 0.474 107 D N -0.308 120.051 120.400 -0.068 0.000 2.123 107 D HA -0.159 4.558 4.640 0.128 0.000 0.196 107 D C 2.447 178.668 176.300 -0.131 0.000 0.992 107 D CA 1.701 55.614 54.000 -0.145 0.000 0.833 107 D CB -0.385 40.402 40.800 -0.022 0.000 0.954 107 D HN 0.268 nan 8.370 nan 0.000 0.455 108 S N 0.443 116.125 115.700 -0.030 0.000 2.399 108 S HA -0.160 4.386 4.470 0.128 0.000 0.231 108 S C 2.167 176.798 174.600 0.051 0.000 1.022 108 S CA 1.292 59.492 58.200 -0.001 0.000 0.983 108 S CB -0.209 63.059 63.200 0.114 0.000 0.803 108 S HN 0.397 nan 8.310 nan 0.000 0.480 109 S N 2.486 118.224 115.700 0.064 0.000 2.383 109 S HA -0.181 4.366 4.470 0.128 0.000 0.229 109 S C 2.038 176.572 174.600 -0.109 0.000 1.030 109 S CA 1.680 59.931 58.200 0.086 0.000 1.002 109 S CB -0.858 62.373 63.200 0.050 0.000 0.829 109 S HN 0.641 nan 8.310 nan 0.000 0.467 110 S N 2.397 117.928 115.700 -0.283 0.000 2.399 110 S HA -0.151 4.396 4.470 0.128 0.000 0.231 110 S C 2.130 176.538 174.600 -0.320 0.000 1.022 110 S CA 1.482 59.478 58.200 -0.339 0.000 0.983 110 S CB -1.207 61.854 63.200 -0.233 0.000 0.803 110 S HN 0.902 nan 8.310 nan 0.000 0.480 111 S N 0.908 116.453 115.700 -0.258 0.000 2.368 111 S HA -0.102 4.445 4.470 0.128 0.000 0.224 111 S C 1.736 176.127 174.600 -0.349 0.000 1.029 111 S CA 0.894 58.917 58.200 -0.296 0.000 0.988 111 S CB -1.170 61.813 63.200 -0.361 0.000 0.838 111 S HN 0.589 nan 8.310 nan 0.000 0.462 112 Y N 2.085 122.266 120.300 -0.199 0.000 2.224 112 Y HA 0.079 4.694 4.550 0.108 0.000 0.289 112 Y C 2.385 178.093 175.900 -0.319 0.000 1.146 112 Y CA 0.960 58.933 58.100 -0.212 0.000 1.182 112 Y CB -0.625 37.719 38.460 -0.193 0.000 0.983 112 Y HN 0.207 nan 8.280 nan 0.000 0.524 113 L N -0.321 120.695 121.223 -0.345 0.000 2.093 113 L HA -0.197 4.220 4.340 0.128 0.000 0.208 113 L C 2.233 178.755 176.870 -0.579 0.000 1.085 113 L CA 1.357 55.791 54.840 -0.675 0.000 0.755 113 L CB -0.482 40.742 42.059 -1.392 0.000 0.904 113 L HN 0.279 nan 8.230 nan 0.000 0.435 114 E N -0.040 119.905 120.200 -0.424 0.000 2.077 114 E HA -0.266 4.160 4.350 0.128 0.000 0.193 114 E C 2.097 178.695 176.600 -0.003 0.000 0.989 114 E CA 1.092 57.493 56.400 0.001 0.000 0.800 114 E CB -0.169 29.554 29.700 0.039 0.000 0.746 114 E HN 0.221 nan 8.360 nan 0.000 0.452 115 L N 1.283 122.466 121.223 -0.067 0.000 2.012 115 L HA -0.208 4.209 4.340 0.128 0.000 0.210 115 L C 2.080 178.950 176.870 -0.001 0.000 1.073 115 L CA 1.634 56.460 54.840 -0.023 0.000 0.748 115 L CB -0.549 41.496 42.059 -0.023 0.000 0.891 115 L HN 0.146 nan 8.230 nan 0.000 0.431 116 L N -0.869 120.306 121.223 -0.081 0.000 2.042 116 L HA -0.232 4.185 4.340 0.128 0.000 0.210 116 L C 2.659 179.562 176.870 0.055 0.000 1.076 116 L CA 1.325 56.111 54.840 -0.090 0.000 0.749 116 L CB -1.062 40.856 42.059 -0.234 0.000 0.893 116 L HN 0.408 nan 8.230 nan 0.000 0.432 117 A N 0.199 123.068 122.820 0.081 0.000 1.877 117 A HA -0.181 4.216 4.320 0.128 0.000 0.216 117 A C 2.263 179.911 177.584 0.106 0.000 1.186 117 A CA 1.502 53.619 52.037 0.134 0.000 0.620 117 A CB -0.726 18.406 19.000 0.219 0.000 0.822 117 A HN 0.326 nan 8.150 nan 0.000 0.443 118 L N -1.743 119.538 121.223 0.097 0.000 2.017 118 L HA -0.218 4.199 4.340 0.128 0.000 0.208 118 L C 2.647 179.570 176.870 0.088 0.000 1.073 118 L CA 1.919 56.806 54.840 0.078 0.000 0.745 118 L CB -0.622 41.477 42.059 0.067 0.000 0.894 118 L HN 0.629 nan 8.230 nan 0.000 0.432 119 H N -0.272 118.815 119.070 0.028 0.000 2.319 119 H HA -0.191 4.435 4.556 0.117 0.000 0.299 119 H C 2.123 177.483 175.328 0.054 0.000 1.092 119 H CA 1.725 57.796 56.048 0.039 0.000 1.302 119 H CB -0.034 29.756 29.762 0.046 0.000 1.373 119 H HN 0.325 nan 8.280 nan 0.000 0.497 120 A N 0.482 123.363 122.820 0.102 0.000 1.908 120 A HA -0.221 4.176 4.320 0.128 0.000 0.218 120 A C 2.554 180.136 177.584 -0.003 0.000 1.181 120 A CA 2.911 54.980 52.037 0.052 0.000 0.627 120 A CB -1.299 17.764 19.000 0.103 0.000 0.818 120 A HN 0.623 nan 8.150 nan 0.000 0.445 121 K N -0.037 120.370 120.400 0.011 0.000 2.057 121 K HA -0.148 4.248 4.320 0.128 0.000 0.207 121 K C 1.804 178.386 176.600 -0.031 0.000 1.049 121 K CA 1.890 58.177 56.287 -0.000 0.000 0.931 121 K CB -0.767 31.743 32.500 0.016 0.000 0.714 121 K HN 0.763 nan 8.250 nan 0.000 0.440 122 E N -0.312 119.851 120.200 -0.062 0.000 2.112 122 E HA -0.072 4.355 4.350 0.128 0.000 0.190 122 E C 2.106 178.638 176.600 -0.115 0.000 0.979 122 E CA 1.585 57.939 56.400 -0.077 0.000 0.814 122 E CB 0.245 29.902 29.700 -0.071 0.000 0.762 122 E HN 0.767 nan 8.360 nan 0.000 0.460 123 T N -2.897 111.539 114.554 -0.197 0.000 3.044 123 T HA 0.056 4.483 4.350 0.128 0.000 0.260 123 T C 0.737 175.381 174.700 -0.094 0.000 1.019 123 T CA -0.280 61.708 62.100 -0.185 0.000 0.921 123 T CB 0.575 69.227 68.868 -0.360 0.000 1.053 123 T HN -0.099 nan 8.240 nan 0.000 0.533 124 Q N -0.149 119.613 119.800 -0.063 0.000 2.348 124 Q HA -0.194 4.222 4.340 0.128 0.000 0.221 124 Q C 0.242 176.250 176.000 0.014 0.000 0.735 124 Q CA 0.798 56.592 55.803 -0.014 0.000 1.351 124 Q CB -1.541 27.194 28.738 -0.005 0.000 1.640 124 Q HN 0.715 nan 8.270 nan 0.000 0.667 125 R N 1.299 121.808 120.500 0.014 0.000 2.291 125 R HA 0.341 4.758 4.340 0.128 0.000 0.333 125 R C 0.131 176.509 176.300 0.130 0.000 1.082 125 R CA 0.956 57.111 56.100 0.092 0.000 0.948 125 R CB 0.213 30.611 30.300 0.163 0.000 1.009 125 R HN 0.282 nan 8.270 nan 0.000 0.460 126 S N 6.185 121.951 115.700 0.111 0.000 2.409 126 S HA 0.347 4.893 4.470 0.128 0.000 0.308 126 S C 0.027 174.710 174.600 0.139 0.000 1.080 126 S CA -0.602 57.666 58.200 0.115 0.000 1.081 126 S CB 0.092 63.339 63.200 0.078 0.000 1.009 126 S HN 0.580 nan 8.310 nan 0.000 0.502 127 I N 4.902 125.590 120.570 0.197 0.000 2.436 127 I HA 0.371 4.618 4.170 0.128 0.000 0.289 127 I C -2.153 174.102 176.117 0.230 0.000 1.010 127 I CA -2.144 59.290 61.300 0.224 0.000 1.098 127 I CB 2.139 40.356 38.000 0.362 0.000 1.266 127 I HN 0.373 nan 8.210 nan 0.000 0.434 128 P HA 0.291 nan 4.420 nan 0.000 0.271 128 P C -0.942 176.481 177.300 0.205 0.000 1.218 128 P CA -0.233 62.956 63.100 0.149 0.000 0.780 128 P CB 1.278 33.032 31.700 0.090 0.000 0.901 129 A N 2.645 125.579 122.820 0.191 0.000 2.401 129 A HA 0.657 5.054 4.320 0.128 0.000 0.310 129 A C -1.222 176.451 177.584 0.150 0.000 1.075 129 A CA -0.653 51.502 52.037 0.196 0.000 0.746 129 A CB 0.930 20.032 19.000 0.171 0.000 1.277 129 A HN 0.398 nan 8.150 nan 0.000 0.425 130 L N 1.853 123.154 121.223 0.130 0.000 2.325 130 L HA 0.468 4.885 4.340 0.128 0.000 0.281 130 L C -0.450 176.513 176.870 0.154 0.000 1.004 130 L CA -0.329 54.607 54.840 0.160 0.000 0.823 130 L CB 1.496 43.631 42.059 0.127 0.000 1.236 130 L HN 0.683 nan 8.230 nan 0.000 0.415 131 L N 5.172 126.534 121.223 0.232 0.000 2.319 131 L HA 0.472 4.889 4.340 0.128 0.000 0.280 131 L C -0.937 176.126 176.870 0.323 0.000 1.099 131 L CA 0.320 55.345 54.840 0.308 0.000 0.828 131 L CB 0.290 42.601 42.059 0.421 0.000 1.150 131 L HN 0.442 nan 8.230 nan 0.000 0.442 132 L N 5.631 126.971 121.223 0.195 0.000 2.319 132 L HA 0.522 4.939 4.340 0.128 0.000 0.281 132 L C 0.482 177.197 176.870 -0.257 0.000 1.005 132 L CA -0.677 54.160 54.840 -0.005 0.000 0.828 132 L CB 1.658 43.666 42.059 -0.084 0.000 1.227 132 L HN 0.782 nan 8.230 nan 0.000 0.415 133 G N 1.732 110.287 108.800 -0.409 0.000 2.475 133 G HA2 0.222 4.258 3.960 0.128 0.000 0.322 133 G HA3 0.222 4.258 3.960 0.128 0.000 0.322 133 G C -0.406 174.247 174.900 -0.411 0.000 1.044 133 G CA -0.253 44.289 45.100 -0.930 0.000 1.047 133 G HN 0.573 nan 8.290 nan 0.000 0.436 134 N N 1.285 119.778 118.700 -0.344 0.000 2.447 134 N HA 0.303 5.119 4.740 0.128 0.000 0.271 134 N C 0.542 176.005 175.510 -0.079 0.000 1.226 134 N CA -0.532 52.434 53.050 -0.140 0.000 0.980 134 N CB 0.467 38.900 38.487 -0.089 0.000 1.206 134 N HN 0.482 nan 8.380 nan 0.000 0.558 135 K N -0.096 120.284 120.400 -0.034 0.000 3.161 135 K HA -0.174 4.223 4.320 0.128 0.000 0.270 135 K C 0.358 176.948 176.600 -0.017 0.000 1.115 135 K CA 0.287 56.562 56.287 -0.021 0.000 0.789 135 K CB -1.906 30.598 32.500 0.007 0.000 1.256 135 K HN 0.453 nan 8.250 nan 0.000 0.492 136 L N 1.874 123.080 121.223 -0.028 0.000 2.191 136 L HA -0.157 4.259 4.340 0.128 0.000 0.212 136 L C 2.246 179.098 176.870 -0.029 0.000 1.103 136 L CA 2.397 57.220 54.840 -0.030 0.000 0.769 136 L CB -0.231 41.795 42.059 -0.054 0.000 0.908 136 L HN 0.416 nan 8.230 nan 0.000 0.438 137 D N -0.854 119.520 120.400 -0.043 0.000 2.265 137 D HA -0.253 4.464 4.640 0.128 0.000 0.208 137 D C 1.325 177.628 176.300 0.005 0.000 0.977 137 D CA 1.043 55.019 54.000 -0.040 0.000 0.871 137 D CB -0.252 40.499 40.800 -0.081 0.000 0.925 137 D HN 0.395 nan 8.370 nan 0.000 0.485 138 M N 0.482 120.100 119.600 0.029 0.000 2.626 138 M HA 0.303 4.860 4.480 0.128 0.000 0.262 138 M C 1.719 178.095 176.300 0.128 0.000 1.256 138 M CA -0.273 55.087 55.300 0.100 0.000 0.981 138 M CB 0.241 32.891 32.600 0.082 0.000 1.492 138 M HN 0.050 nan 8.290 nan 0.000 0.474 139 A N 0.632 123.490 122.820 0.062 0.000 1.986 139 A HA -0.219 4.178 4.320 0.128 0.000 0.220 139 A C 2.301 179.893 177.584 0.013 0.000 1.171 139 A CA 2.449 54.507 52.037 0.035 0.000 0.640 139 A CB -0.719 18.284 19.000 0.005 0.000 0.811 139 A HN 0.595 nan 8.150 nan 0.000 0.451 140 Q N -1.943 117.856 119.800 -0.002 0.000 2.297 140 Q HA -0.165 4.252 4.340 0.128 0.000 0.208 140 Q C 1.405 177.167 176.000 -0.396 0.000 0.981 140 Q CA 1.783 57.482 55.803 -0.173 0.000 0.876 140 Q CB -1.061 27.559 28.738 -0.197 0.000 0.921 140 Q HN 0.926 nan 8.270 nan 0.000 0.446 141 Y N -0.820 119.483 120.300 0.005 0.000 2.660 141 Y HA 0.306 4.932 4.550 0.127 0.000 0.254 141 Y C 0.633 176.541 175.900 0.014 0.000 1.176 141 Y CA -0.985 57.121 58.100 0.010 0.000 1.195 141 Y CB 0.398 38.867 38.460 0.015 0.000 1.190 141 Y HN 0.237 nan 8.280 nan 0.000 0.535 142 R N 1.886 122.443 120.500 0.094 0.000 2.504 142 R HA -0.151 4.266 4.340 0.128 0.000 0.302 142 R C 0.623 176.952 176.300 0.049 0.000 0.893 142 R CA 0.835 56.971 56.100 0.061 0.000 1.138 142 R CB 0.352 30.663 30.300 0.018 0.000 0.880 142 R HN 0.546 nan 8.270 nan 0.000 0.415 143 Q N 2.025 121.858 119.800 0.054 0.000 2.319 143 Q HA 0.127 4.544 4.340 0.128 0.000 0.209 143 Q C -0.477 175.498 176.000 -0.041 0.000 0.884 143 Q CA 0.213 56.032 55.803 0.027 0.000 0.938 143 Q CB 1.154 29.926 28.738 0.057 0.000 1.098 143 Q HN 0.332 nan 8.270 nan 0.000 0.517 144 V N 1.250 121.123 119.914 -0.069 0.000 2.686 144 V HA 0.231 4.427 4.120 0.128 0.000 0.306 144 V C 0.125 176.142 176.094 -0.128 0.000 1.065 144 V CA -0.935 61.228 62.300 -0.229 0.000 0.894 144 V CB 1.840 33.388 31.823 -0.459 0.000 1.004 144 V HN 0.202 nan 8.190 nan 0.000 0.424 145 T N 0.525 114.990 114.554 -0.148 0.000 2.849 145 T HA 0.224 4.651 4.350 0.128 0.000 0.284 145 T C 1.319 176.007 174.700 -0.020 0.000 1.004 145 T CA 0.067 62.131 62.100 -0.060 0.000 1.021 145 T CB 1.438 70.272 68.868 -0.058 0.000 1.013 145 T HN 0.780 nan 8.240 nan 0.000 0.527 146 K N 0.502 120.943 120.400 0.068 0.000 2.057 146 K HA -0.015 4.382 4.320 0.128 0.000 0.207 146 K C 2.642 179.258 176.600 0.027 0.000 1.049 146 K CA 1.104 57.500 56.287 0.182 0.000 0.931 146 K CB -1.808 30.824 32.500 0.219 0.000 0.714 146 K HN 0.901 nan 8.250 nan 0.000 0.440 147 A N 1.525 124.335 122.820 -0.017 0.000 1.940 147 A HA -0.188 4.209 4.320 0.128 0.000 0.219 147 A C 2.315 179.827 177.584 -0.119 0.000 1.176 147 A CA 1.912 53.914 52.037 -0.058 0.000 0.631 147 A CB -0.618 18.361 19.000 -0.035 0.000 0.814 147 A HN 0.732 nan 8.150 nan 0.000 0.446 148 E N -0.784 119.333 120.200 -0.140 0.000 2.106 148 E HA -0.070 4.357 4.350 0.128 0.000 0.192 148 E C 2.144 178.665 176.600 -0.131 0.000 0.984 148 E CA 0.676 56.993 56.400 -0.138 0.000 0.806 148 E CB -0.344 29.205 29.700 -0.252 0.000 0.750 148 E HN 0.615 nan 8.360 nan 0.000 0.458 149 G N 0.870 109.471 108.800 -0.332 0.000 2.418 149 G HA2 -0.245 3.792 3.960 0.128 0.000 0.217 149 G HA3 -0.245 3.792 3.960 0.128 0.000 0.217 149 G C 1.736 176.028 174.900 -1.014 0.000 1.158 149 G CA 0.819 45.537 45.100 -0.636 0.000 0.771 149 G HN 0.124 nan 8.290 nan 0.000 0.545 150 V N 1.692 121.039 119.914 -0.944 0.000 2.287 150 V HA -0.183 4.014 4.120 0.128 0.000 0.248 150 V C 3.343 179.315 176.094 -0.204 0.000 1.053 150 V CA 2.118 64.143 62.300 -0.459 0.000 1.027 150 V CB -1.018 30.695 31.823 -0.184 0.000 0.646 150 V HN 0.484 nan 8.190 nan 0.000 0.447 151 A N -0.176 122.558 122.820 -0.143 0.000 1.902 151 A HA -0.203 4.194 4.320 0.128 0.000 0.217 151 A C 2.175 179.743 177.584 -0.025 0.000 1.181 151 A CA 2.199 54.200 52.037 -0.060 0.000 0.623 151 A CB -0.578 18.404 19.000 -0.030 0.000 0.818 151 A HN 0.459 nan 8.150 nan 0.000 0.443 152 L N -0.200 121.025 121.223 0.003 0.000 2.005 152 L HA -0.006 4.411 4.340 0.128 0.000 0.207 152 L C 2.674 179.622 176.870 0.130 0.000 1.072 152 L CA 2.300 57.174 54.840 0.057 0.000 0.744 152 L CB -1.030 41.018 42.059 -0.017 0.000 0.895 152 L HN 0.336 nan 8.230 nan 0.000 0.433 153 A N -0.296 122.562 122.820 0.063 0.000 1.948 153 A HA -0.185 4.212 4.320 0.128 0.000 0.220 153 A C 2.340 179.985 177.584 0.100 0.000 1.177 153 A CA 1.829 53.939 52.037 0.122 0.000 0.636 153 A CB -1.728 17.334 19.000 0.104 0.000 0.815 153 A HN 0.586 nan 8.150 nan 0.000 0.449 154 G N -0.817 107.998 108.800 0.026 0.000 2.432 154 G HA2 -0.220 3.816 3.960 0.128 0.000 0.219 154 G HA3 -0.220 3.816 3.960 0.128 0.000 0.219 154 G C 1.709 176.580 174.900 -0.048 0.000 1.135 154 G CA 0.894 45.990 45.100 -0.006 0.000 0.767 154 G HN 0.607 nan 8.290 nan 0.000 0.550 155 R N -1.076 119.367 120.500 -0.094 0.000 2.189 155 R HA 0.130 4.547 4.340 0.128 0.000 0.218 155 R C 1.234 177.198 176.300 -0.559 0.000 1.074 155 R CA 0.639 56.540 56.100 -0.333 0.000 0.991 155 R CB -0.114 29.914 30.300 -0.453 0.000 0.883 155 R HN 0.452 nan 8.270 nan 0.000 0.457 156 F N -1.270 118.670 119.950 -0.015 0.000 2.706 156 F HA 0.324 4.888 4.527 0.062 0.000 0.313 156 F C 1.267 177.076 175.800 0.016 0.000 1.096 156 F CA 0.093 58.092 58.000 -0.002 0.000 1.219 156 F CB 1.064 40.062 39.000 -0.004 0.000 1.051 156 F HN 0.052 nan 8.300 nan 0.000 0.568 157 G N 1.597 110.472 108.800 0.124 0.000 2.249 157 G HA2 -0.317 3.720 3.960 0.128 0.000 0.273 157 G HA3 -0.317 3.720 3.960 0.128 0.000 0.273 157 G C 0.237 175.209 174.900 0.121 0.000 1.036 157 G CA 0.213 45.370 45.100 0.095 0.000 0.824 157 G HN 0.568 nan 8.290 nan 0.000 0.504 158 C N -1.242 118.148 119.300 0.150 0.000 2.401 158 C HA 0.899 5.436 4.460 0.128 0.000 0.356 158 C C 1.186 176.256 174.990 0.134 0.000 1.192 158 C CA -1.858 57.248 59.018 0.147 0.000 2.028 158 C CB 1.051 28.889 27.740 0.163 0.000 2.344 158 C HN 0.457 nan 8.230 nan 0.000 0.525 159 L N 0.897 122.199 121.223 0.131 0.000 2.475 159 L HA 0.495 4.912 4.340 0.128 0.000 0.253 159 L C -0.223 176.721 176.870 0.122 0.000 1.198 159 L CA -0.074 54.814 54.840 0.080 0.000 0.814 159 L CB 0.517 42.641 42.059 0.109 0.000 1.134 159 L HN 0.778 nan 8.230 nan 0.000 0.478 160 F N 1.078 120.843 119.950 -0.309 0.000 2.574 160 F HA 0.601 5.194 4.527 0.109 0.000 0.313 160 F C -1.465 173.975 175.800 -0.599 0.000 1.130 160 F CA -0.916 56.945 58.000 -0.231 0.000 0.936 160 F CB 1.282 40.236 39.000 -0.078 0.000 1.219 160 F HN 0.067 nan 8.300 nan 0.000 0.445 161 F N 3.166 122.641 119.950 -0.792 0.000 2.578 161 F HA 0.469 5.066 4.527 0.117 0.000 0.311 161 F C -0.492 174.792 175.800 -0.860 0.000 1.094 161 F CA -0.826 56.745 58.000 -0.715 0.000 0.923 161 F CB 2.177 41.012 39.000 -0.275 0.000 1.230 161 F HN 0.347 nan 8.300 nan 0.000 0.450 162 E N 2.140 122.081 120.200 -0.432 0.000 2.191 162 E HA 0.659 5.086 4.350 0.128 0.000 0.278 162 E C -1.019 175.554 176.600 -0.045 0.000 0.972 162 E CA -0.787 55.478 56.400 -0.226 0.000 0.804 162 E CB 2.449 32.069 29.700 -0.133 0.000 1.110 162 E HN 0.472 nan 8.360 nan 0.000 0.394 163 V N -0.807 119.101 119.914 -0.011 0.000 3.181 163 V HA 0.794 4.991 4.120 0.128 0.000 0.308 163 V C -0.714 175.461 176.094 0.136 0.000 1.214 163 V CA -0.789 61.608 62.300 0.163 0.000 1.053 163 V CB 2.049 33.916 31.823 0.073 0.000 1.069 163 V HN 0.541 nan 8.190 nan 0.000 0.441 164 S N -0.149 115.754 115.700 0.338 0.000 2.541 164 S HA 0.774 5.320 4.470 0.128 0.000 0.280 164 S C 0.659 175.317 174.600 0.097 0.000 1.112 164 S CA 0.073 58.343 58.200 0.117 0.000 0.925 164 S CB 1.837 65.049 63.200 0.020 0.000 1.067 164 S HN 1.927 nan 8.310 nan 0.000 0.479 165 A N 1.790 124.612 122.820 0.002 0.000 2.167 165 A HA 0.115 4.512 4.320 0.128 0.000 0.214 165 A C 1.487 179.022 177.584 -0.083 0.000 1.151 165 A CA 1.011 53.072 52.037 0.041 0.000 0.735 165 A CB -0.980 18.143 19.000 0.205 0.000 0.802 165 A HN 1.405 nan 8.150 nan 0.000 0.467 166 C N -2.198 116.903 119.300 -0.332 0.000 2.849 166 C HA 0.742 5.279 4.460 0.128 0.000 0.271 166 C C 0.786 175.670 174.990 -0.176 0.000 1.519 166 C CA -1.016 57.719 59.018 -0.472 0.000 1.783 166 C CB -1.778 25.254 27.740 -1.180 0.000 2.869 166 C HN 0.346 nan 8.230 nan 0.000 0.527 167 L N 1.250 122.458 121.223 -0.025 0.000 2.783 167 L HA 0.486 4.903 4.340 0.128 0.000 0.205 167 L C 0.621 177.560 176.870 0.115 0.000 1.985 167 L CA -0.560 54.296 54.840 0.026 0.000 2.546 167 L CB -0.122 41.921 42.059 -0.026 0.000 2.829 167 L HN 0.340 nan 8.230 nan 0.000 0.614 168 D N -0.901 119.596 120.400 0.161 0.000 2.377 168 D HA -0.034 4.683 4.640 0.128 0.000 0.245 168 D C 0.556 177.011 176.300 0.258 0.000 1.196 168 D CA -0.275 53.840 54.000 0.192 0.000 0.962 168 D CB 1.447 42.334 40.800 0.146 0.000 1.127 168 D HN 0.347 nan 8.370 nan 0.000 0.471 169 F N 0.452 120.432 119.950 0.051 0.000 2.270 169 F HA 0.015 4.621 4.527 0.131 0.000 0.295 169 F C 2.040 177.820 175.800 -0.034 0.000 1.087 169 F CA 0.934 58.921 58.000 -0.021 0.000 1.365 169 F CB -0.037 38.934 39.000 -0.048 0.000 1.056 169 F HN 0.236 nan 8.300 nan 0.000 0.506 170 E N -0.203 119.913 120.200 -0.139 0.000 2.118 170 E HA -0.244 4.183 4.350 0.128 0.000 0.195 170 E C 2.220 178.691 176.600 -0.216 0.000 0.992 170 E CA 1.688 57.948 56.400 -0.235 0.000 0.804 170 E CB -0.700 28.989 29.700 -0.019 0.000 0.741 170 E HN 0.672 nan 8.360 nan 0.000 0.458 171 H N -0.536 118.429 119.070 -0.174 0.000 2.428 171 H HA 0.060 4.692 4.556 0.127 0.000 0.296 171 H C 1.855 177.095 175.328 -0.147 0.000 1.062 171 H CA 1.217 57.189 56.048 -0.127 0.000 1.350 171 H CB -0.478 29.231 29.762 -0.089 0.000 1.403 171 H HN 0.056 nan 8.280 nan 0.000 0.533 172 V N 1.669 121.086 119.914 -0.828 0.000 2.307 172 V HA -0.255 3.941 4.120 0.128 0.000 0.245 172 V C 2.979 178.902 176.094 -0.285 0.000 1.045 172 V CA 2.043 64.032 62.300 -0.518 0.000 1.024 172 V CB -0.823 30.774 31.823 -0.378 0.000 0.651 172 V HN 0.390 nan 8.190 nan 0.000 0.449 173 Q N -0.285 119.172 119.800 -0.572 0.000 2.112 173 Q HA -0.337 4.080 4.340 0.128 0.000 0.206 173 Q C 2.252 177.989 176.000 -0.438 0.000 0.987 173 Q CA 2.564 58.046 55.803 -0.536 0.000 0.858 173 Q CB -0.267 27.940 28.738 -0.886 0.000 0.905 173 Q HN 0.862 nan 8.270 nan 0.000 0.420 174 H N -0.375 118.461 119.070 -0.390 0.000 2.319 174 H HA -0.125 4.508 4.556 0.129 0.000 0.299 174 H C 1.916 177.035 175.328 -0.347 0.000 1.092 174 H CA 1.936 57.806 56.048 -0.296 0.000 1.302 174 H CB -0.528 29.090 29.762 -0.241 0.000 1.373 174 H HN 0.170 nan 8.280 nan 0.000 0.497 175 V N -0.131 119.410 119.914 -0.622 0.000 2.287 175 V HA -0.230 3.967 4.120 0.128 0.000 0.248 175 V C 2.056 177.775 176.094 -0.624 0.000 1.053 175 V CA 2.217 64.024 62.300 -0.821 0.000 1.027 175 V CB -0.791 30.599 31.823 -0.722 0.000 0.646 175 V HN 0.464 nan 8.190 nan 0.000 0.447 176 F N 0.390 120.012 119.950 -0.547 0.000 2.134 176 F HA -0.165 4.449 4.527 0.145 0.000 0.299 176 F C 2.415 178.043 175.800 -0.287 0.000 1.097 176 F CA 2.456 60.133 58.000 -0.537 0.000 1.264 176 F CB -0.643 37.730 39.000 -1.045 0.000 1.001 176 F HN 0.325 nan 8.300 nan 0.000 0.479 177 H N -1.658 117.301 119.070 -0.184 0.000 2.423 177 H HA -0.144 4.487 4.556 0.125 0.000 0.297 177 H C 1.997 177.188 175.328 -0.228 0.000 1.075 177 H CA 0.879 56.836 56.048 -0.152 0.000 1.342 177 H CB 0.052 29.759 29.762 -0.093 0.000 1.395 177 H HN 0.142 nan 8.280 nan 0.000 0.530 178 E N 1.281 121.308 120.200 -0.288 0.000 2.106 178 E HA -0.110 4.316 4.350 0.128 0.000 0.192 178 E C 2.283 178.793 176.600 -0.151 0.000 0.984 178 E CA 1.015 57.249 56.400 -0.277 0.000 0.806 178 E CB -0.141 29.264 29.700 -0.491 0.000 0.750 178 E HN 0.421 nan 8.360 nan 0.000 0.458 179 A N -0.053 122.652 122.820 -0.191 0.000 1.902 179 A HA -0.152 4.244 4.320 0.128 0.000 0.217 179 A C 2.479 180.010 177.584 -0.088 0.000 1.181 179 A CA 1.591 53.548 52.037 -0.134 0.000 0.623 179 A CB -0.795 18.080 19.000 -0.208 0.000 0.818 179 A HN 0.197 nan 8.150 nan 0.000 0.443 180 V N 0.098 119.965 119.914 -0.079 0.000 2.255 180 V HA -0.315 3.882 4.120 0.128 0.000 0.247 180 V C 2.674 178.734 176.094 -0.057 0.000 1.051 180 V CA 2.403 64.667 62.300 -0.060 0.000 1.018 180 V CB -0.809 30.977 31.823 -0.061 0.000 0.641 180 V HN 0.561 nan 8.190 nan 0.000 0.445 181 R N -0.396 120.073 120.500 -0.052 0.000 2.083 181 R HA -0.168 4.249 4.340 0.128 0.000 0.237 181 R C 2.341 178.631 176.300 -0.017 0.000 1.137 181 R CA 1.531 57.612 56.100 -0.031 0.000 0.951 181 R CB -0.388 29.903 30.300 -0.016 0.000 0.851 181 R HN 0.513 nan 8.270 nan 0.000 0.434 182 E N 0.619 120.812 120.200 -0.012 0.000 2.077 182 E HA -0.163 4.264 4.350 0.128 0.000 0.193 182 E C 2.017 178.615 176.600 -0.003 0.000 0.989 182 E CA 1.381 57.786 56.400 0.008 0.000 0.800 182 E CB -0.197 29.518 29.700 0.025 0.000 0.746 182 E HN 0.355 nan 8.360 nan 0.000 0.452 183 A N 1.231 124.036 122.820 -0.025 0.000 1.972 183 A HA -0.178 4.219 4.320 0.128 0.000 0.219 183 A C 2.447 179.991 177.584 -0.066 0.000 1.169 183 A CA 2.343 54.356 52.037 -0.040 0.000 0.635 183 A CB -0.654 18.318 19.000 -0.048 0.000 0.810 183 A HN 0.291 nan 8.150 nan 0.000 0.446 184 R N 0.081 120.547 120.500 -0.057 0.000 2.127 184 R HA 0.135 4.552 4.340 0.128 0.000 0.217 184 R C 1.660 177.938 176.300 -0.037 0.000 1.074 184 R CA 0.998 57.062 56.100 -0.059 0.000 0.991 184 R CB -0.611 29.659 30.300 -0.050 0.000 0.895 184 R HN 0.689 nan 8.270 nan 0.000 0.450 185 R N 0.000 120.489 120.500 -0.018 0.000 2.786 185 R HA 0.000 4.417 4.340 0.128 0.000 0.208 185 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 185 R CB 0.000 30.306 30.300 0.011 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535