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 1ty9_1_B DATA FIRST_RESID 16 DATA SEQUENCE SESLTGTLDA PFPEYQTLPA DPMSVLHNWL ERARRVGIRE PRALALATAD DATA SEQUENCE SQGRPSTRIV VISEISDAGV VFSTHAGSQK GRELLHNPWA SGVLYWRETS DATA SEQUENCE QQIILNGQAV RLPNAKADDA WLKRPYATHP MSSVSRQSEE LQDVQAMRNA DATA SEQUENCE ARQLAELQGP LPRPEGYCVF ELRLESLEFW GNGQERLHER LRYDRSDTGW DATA SEQUENCE NVRRLQP 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.607 174.600 0.011 0.000 1.055 16 S CA 0.000 58.209 58.200 0.014 0.000 1.107 16 S CB 0.000 63.207 63.200 0.012 0.000 0.593 17 E N 1.227 121.435 120.200 0.014 0.000 2.474 17 E HA 0.412 4.762 4.350 -0.001 0.000 0.195 17 E C -0.033 176.579 176.600 0.022 0.000 1.039 17 E CA 0.114 56.520 56.400 0.010 0.000 0.881 17 E CB 0.349 30.058 29.700 0.014 0.000 0.970 17 E HN 0.244 nan 8.360 nan 0.000 0.486 18 S N 1.355 117.074 115.700 0.033 0.000 2.564 18 S HA 0.214 4.684 4.470 -0.001 0.000 0.278 18 S C 0.180 174.814 174.600 0.057 0.000 1.333 18 S CA -0.539 57.691 58.200 0.049 0.000 1.048 18 S CB 0.609 63.837 63.200 0.047 0.000 0.900 18 S HN 0.247 nan 8.310 nan 0.000 0.505 19 L N 2.567 123.838 121.223 0.080 0.000 2.375 19 L HA 0.322 4.662 4.340 -0.001 0.000 0.271 19 L C 1.575 178.505 176.870 0.099 0.000 1.107 19 L CA -0.346 54.559 54.840 0.109 0.000 0.806 19 L CB 0.860 43.008 42.059 0.149 0.000 1.146 19 L HN 0.835 nan 8.230 nan 0.000 0.447 20 T N -2.842 111.773 114.554 0.102 0.000 3.054 20 T HA 0.128 4.477 4.350 -0.001 0.000 0.255 20 T C 0.803 175.540 174.700 0.062 0.000 1.035 20 T CA -0.057 62.085 62.100 0.070 0.000 0.941 20 T CB 0.239 69.139 68.868 0.054 0.000 1.026 20 T HN 0.640 nan 8.240 nan 0.000 0.533 21 G N 1.384 110.233 108.800 0.083 0.000 2.398 21 G HA2 0.398 4.358 3.960 -0.001 0.000 0.246 21 G HA3 0.398 4.358 3.960 -0.001 0.000 0.246 21 G C 0.776 175.706 174.900 0.050 0.000 1.289 21 G CA 0.289 45.427 45.100 0.063 0.000 0.869 21 G HN 0.433 nan 8.290 nan 0.000 0.543 22 T N 0.196 114.767 114.554 0.028 0.000 2.986 22 T HA 0.240 4.590 4.350 -0.001 0.000 0.264 22 T C 0.883 175.588 174.700 0.009 0.000 0.964 22 T CA -0.391 61.721 62.100 0.021 0.000 0.895 22 T CB -0.017 68.859 68.868 0.014 0.000 1.163 22 T HN 0.270 nan 8.240 nan 0.000 0.517 23 L N 3.008 124.232 121.223 0.000 0.000 2.410 23 L HA 0.305 4.644 4.340 -0.001 0.000 0.273 23 L C 0.216 177.077 176.870 -0.015 0.000 1.152 23 L CA -0.320 54.512 54.840 -0.014 0.000 0.855 23 L CB 0.613 42.654 42.059 -0.030 0.000 1.129 23 L HN 0.250 nan 8.230 nan 0.000 0.463 24 D N 3.207 123.596 120.400 -0.018 0.000 2.472 24 D HA 0.262 4.902 4.640 -0.001 0.000 0.237 24 D C -0.376 175.899 176.300 -0.043 0.000 1.141 24 D CA 0.348 54.336 54.000 -0.019 0.000 0.875 24 D CB 0.955 41.746 40.800 -0.014 0.000 1.192 24 D HN 0.547 nan 8.370 nan 0.000 0.450 25 A N 4.092 126.881 122.820 -0.050 0.000 2.984 25 A HA 0.432 4.752 4.320 -0.001 0.000 0.320 25 A C -2.511 175.021 177.584 -0.087 0.000 1.142 25 A CA -1.237 50.728 52.037 -0.121 0.000 0.772 25 A CB 0.615 19.516 19.000 -0.165 0.000 1.195 25 A HN 0.428 nan 8.150 nan 0.000 0.459 26 P HA 0.174 nan 4.420 nan 0.000 0.263 26 P C -0.679 176.716 177.300 0.158 0.000 1.195 26 P CA 0.279 63.413 63.100 0.056 0.000 0.762 26 P CB 0.177 31.903 31.700 0.044 0.000 0.799 27 F N 6.995 126.978 119.950 0.055 0.000 2.564 27 F HA 0.304 4.831 4.527 -0.000 0.000 0.329 27 F C -1.928 173.986 175.800 0.190 0.000 1.458 27 F CA -3.101 55.010 58.000 0.185 0.000 1.117 27 F CB 0.777 39.888 39.000 0.184 0.000 1.383 27 F HN 0.191 nan 8.300 nan 0.000 0.571 28 P HA -0.160 nan 4.420 nan 0.000 0.220 28 P C 0.839 178.212 177.300 0.122 0.000 1.148 28 P CA 1.299 64.499 63.100 0.167 0.000 0.803 28 P CB 0.435 32.218 31.700 0.139 0.000 0.782 29 E N -0.901 119.449 120.200 0.250 0.000 2.153 29 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 29 E C 1.992 178.578 176.600 -0.023 0.000 0.988 29 E CA 0.857 57.361 56.400 0.173 0.000 0.811 29 E CB -1.065 28.828 29.700 0.321 0.000 0.746 29 E HN 0.303 nan 8.360 nan 0.000 0.466 30 Y N 1.411 121.362 120.300 -0.583 0.000 2.274 30 Y HA -0.256 4.294 4.550 -0.001 0.000 0.290 30 Y C 1.908 177.605 175.900 -0.338 0.000 1.145 30 Y CA 1.466 59.124 58.100 -0.737 0.000 1.203 30 Y CB 0.203 37.844 38.460 -1.364 0.000 0.984 30 Y HN -0.004 nan 8.280 nan 0.000 0.533 31 Q N -1.047 118.627 119.800 -0.210 0.000 2.163 31 Q HA -0.071 4.269 4.340 -0.001 0.000 0.198 31 Q C 2.285 178.194 176.000 -0.151 0.000 0.954 31 Q CA 1.928 57.621 55.803 -0.185 0.000 0.851 31 Q CB -0.792 27.905 28.738 -0.067 0.000 0.928 31 Q HN 0.633 nan 8.270 nan 0.000 0.459 32 T N -2.189 112.311 114.554 -0.090 0.000 3.057 32 T HA 0.187 4.537 4.350 -0.001 0.000 0.254 32 T C 0.840 175.509 174.700 -0.052 0.000 1.094 32 T CA -0.214 61.855 62.100 -0.051 0.000 1.088 32 T CB -0.110 68.754 68.868 -0.006 0.000 0.934 32 T HN 0.251 nan 8.240 nan 0.000 0.497 33 L N 0.552 121.730 121.223 -0.074 0.000 3.746 33 L HA -0.078 4.261 4.340 -0.001 0.000 0.542 33 L C -2.423 174.465 176.870 0.030 0.000 1.268 33 L CA -0.758 54.045 54.840 -0.061 0.000 0.818 33 L CB -1.826 40.166 42.059 -0.112 0.000 1.472 33 L HN 0.280 nan 8.230 nan 0.000 0.843 34 P HA 0.064 nan 4.420 nan 0.000 0.265 34 P C 0.950 178.344 177.300 0.156 0.000 1.193 34 P CA 0.763 63.910 63.100 0.078 0.000 0.765 34 P CB 1.024 32.740 31.700 0.026 0.000 0.823 35 A N 3.022 125.908 122.820 0.111 0.000 2.019 35 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 35 A C 0.678 178.336 177.584 0.124 0.000 1.164 35 A CA 1.294 53.428 52.037 0.162 0.000 0.644 35 A CB -0.713 18.361 19.000 0.123 0.000 0.805 35 A HN 0.651 nan 8.150 nan 0.000 0.449 36 D N -1.254 119.118 120.400 -0.047 0.000 2.464 36 D HA 0.244 4.884 4.640 -0.001 0.000 0.243 36 D C -2.438 173.535 176.300 -0.545 0.000 1.104 36 D CA -1.887 51.979 54.000 -0.223 0.000 0.883 36 D CB 1.124 41.868 40.800 -0.093 0.000 1.050 36 D HN 0.125 nan 8.370 nan 0.000 0.524 37 P HA -0.133 nan 4.420 nan 0.000 0.220 37 P C 1.457 178.309 177.300 -0.748 0.000 1.148 37 P CA 0.576 62.882 63.100 -1.324 0.000 0.803 37 P CB 0.219 30.686 31.700 -2.054 0.000 0.782 38 M N 0.476 119.702 119.600 -0.624 0.000 2.358 38 M HA -0.071 4.409 4.480 -0.001 0.000 0.264 38 M C 2.183 178.022 176.300 -0.767 0.000 1.064 38 M CA 1.715 56.696 55.300 -0.531 0.000 1.093 38 M CB -1.770 30.602 32.600 -0.379 0.000 1.401 38 M HN 0.099 nan 8.290 nan 0.000 0.440 39 S N -0.048 115.320 115.700 -0.554 0.000 2.402 39 S HA -0.047 4.422 4.470 -0.001 0.000 0.229 39 S C 1.931 176.351 174.600 -0.300 0.000 1.021 39 S CA 1.025 58.989 58.200 -0.394 0.000 0.974 39 S CB -0.898 62.175 63.200 -0.212 0.000 0.800 39 S HN 0.281 nan 8.310 nan 0.000 0.484 40 V N 1.757 121.406 119.914 -0.443 0.000 2.379 40 V HA -0.039 4.080 4.120 -0.001 0.000 0.245 40 V C 2.462 178.237 176.094 -0.532 0.000 1.044 40 V CA 1.491 63.418 62.300 -0.623 0.000 1.036 40 V CB -0.948 30.158 31.823 -1.195 0.000 0.664 40 V HN 0.457 nan 8.190 nan 0.000 0.453 41 L N 0.294 121.333 121.223 -0.307 0.000 2.012 41 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 41 L C 2.462 179.491 176.870 0.266 0.000 1.073 41 L CA 2.182 57.096 54.840 0.123 0.000 0.748 41 L CB -0.951 41.218 42.059 0.184 0.000 0.891 41 L HN 0.457 nan 8.230 nan 0.000 0.431 42 H N -1.012 118.096 119.070 0.062 0.000 2.319 42 H HA -0.152 4.404 4.556 -0.001 0.000 0.299 42 H C 1.945 177.351 175.328 0.131 0.000 1.092 42 H CA 1.017 57.118 56.048 0.088 0.000 1.302 42 H CB -0.112 29.675 29.762 0.042 0.000 1.373 42 H HN 0.432 nan 8.280 nan 0.000 0.497 43 N N 0.446 119.295 118.700 0.249 0.000 2.036 43 N HA -0.183 4.556 4.740 -0.001 0.000 0.195 43 N C 1.605 177.344 175.510 0.380 0.000 1.037 43 N CA 1.210 54.418 53.050 0.262 0.000 0.855 43 N CB -0.569 38.076 38.487 0.265 0.000 1.033 43 N HN 0.403 nan 8.380 nan 0.000 0.423 44 W N 1.620 123.000 121.300 0.133 0.000 2.358 44 W HA 0.105 4.765 4.660 -0.001 0.000 0.303 44 W C 2.317 179.041 176.519 0.342 0.000 1.208 44 W CA 0.220 57.727 57.345 0.269 0.000 1.274 44 W CB -0.983 28.661 29.460 0.306 0.000 1.138 44 W HN 0.040 nan 8.180 nan 0.000 0.515 45 L N -0.469 121.078 121.223 0.540 0.000 2.093 45 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 45 L C 2.344 179.273 176.870 0.099 0.000 1.085 45 L CA 1.482 56.512 54.840 0.317 0.000 0.755 45 L CB -0.708 41.524 42.059 0.288 0.000 0.904 45 L HN -0.107 nan 8.230 nan 0.000 0.435 46 E N 0.244 120.516 120.200 0.121 0.000 2.106 46 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 46 E C 2.208 178.812 176.600 0.005 0.000 0.984 46 E CA 0.950 57.379 56.400 0.048 0.000 0.806 46 E CB 0.034 29.775 29.700 0.067 0.000 0.750 46 E HN 0.150 nan 8.360 nan 0.000 0.458 47 R N -0.215 120.303 120.500 0.030 0.000 2.083 47 R HA -0.135 4.205 4.340 -0.001 0.000 0.237 47 R C 2.140 178.362 176.300 -0.130 0.000 1.137 47 R CA 1.581 57.661 56.100 -0.034 0.000 0.951 47 R CB -0.408 29.872 30.300 -0.033 0.000 0.851 47 R HN 0.217 nan 8.270 nan 0.000 0.434 48 A N 0.791 123.468 122.820 -0.238 0.000 1.908 48 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 48 A C 2.210 179.602 177.584 -0.320 0.000 1.181 48 A CA 1.586 53.334 52.037 -0.482 0.000 0.627 48 A CB -0.644 17.705 19.000 -1.085 0.000 0.818 48 A HN 0.410 nan 8.150 nan 0.000 0.445 49 R N -0.516 119.858 120.500 -0.210 0.000 2.073 49 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 49 R C 2.405 178.636 176.300 -0.115 0.000 1.134 49 R CA 1.619 57.633 56.100 -0.143 0.000 0.952 49 R CB -0.244 30.005 30.300 -0.085 0.000 0.850 49 R HN 0.517 nan 8.270 nan 0.000 0.433 50 R N -0.044 120.400 120.500 -0.094 0.000 2.115 50 R HA -0.072 4.267 4.340 -0.001 0.000 0.230 50 R C 2.136 178.387 176.300 -0.080 0.000 1.111 50 R CA 1.516 57.574 56.100 -0.071 0.000 0.976 50 R CB -0.042 30.228 30.300 -0.050 0.000 0.870 50 R HN 0.290 nan 8.270 nan 0.000 0.445 51 V N -3.401 116.449 119.914 -0.106 0.000 3.608 51 V HA 0.383 4.502 4.120 -0.001 0.000 0.269 51 V C 0.979 177.006 176.094 -0.113 0.000 1.245 51 V CA 0.663 62.903 62.300 -0.100 0.000 1.138 51 V CB 0.267 32.028 31.823 -0.104 0.000 0.841 51 V HN 0.400 nan 8.190 nan 0.000 0.451 52 G N 1.049 109.767 108.800 -0.136 0.000 2.165 52 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.226 52 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.226 52 G C -0.181 174.620 174.900 -0.165 0.000 1.035 52 G CA -0.029 44.992 45.100 -0.131 0.000 0.744 52 G HN 0.423 nan 8.290 nan 0.000 0.501 53 I N 0.436 120.859 120.570 -0.245 0.000 2.845 53 I HA 0.015 4.185 4.170 -0.001 0.000 0.296 53 I C 1.402 177.373 176.117 -0.243 0.000 1.216 53 I CA 0.253 61.370 61.300 -0.305 0.000 1.438 53 I CB 0.305 37.950 38.000 -0.591 0.000 1.342 53 I HN 0.340 nan 8.210 nan 0.000 0.577 54 R N 6.326 126.721 120.500 -0.175 0.000 2.351 54 R HA 0.058 4.398 4.340 -0.001 0.000 0.318 54 R C 0.040 176.272 176.300 -0.112 0.000 1.055 54 R CA -0.081 55.946 56.100 -0.121 0.000 0.968 54 R CB 0.059 30.311 30.300 -0.079 0.000 0.974 54 R HN 0.607 nan 8.270 nan 0.000 0.439 55 E N 3.473 123.618 120.200 -0.091 0.000 2.210 55 E HA -0.176 4.174 4.350 -0.001 0.000 0.201 55 E C -1.694 174.888 176.600 -0.031 0.000 1.339 55 E CA 0.020 56.392 56.400 -0.046 0.000 0.699 55 E CB -0.226 29.469 29.700 -0.008 0.000 1.126 55 E HN 0.671 nan 8.360 nan 0.000 0.355 56 P HA -0.184 nan 4.420 nan 0.000 0.219 56 P C 0.636 178.103 177.300 0.278 0.000 1.146 56 P CA 1.237 64.246 63.100 -0.152 0.000 0.808 56 P CB 0.189 31.566 31.700 -0.538 0.000 0.779 57 R N -0.409 120.181 120.500 0.151 0.000 2.466 57 R HA 0.379 4.719 4.340 -0.001 0.000 0.279 57 R C 0.494 176.873 176.300 0.132 0.000 0.976 57 R CA -0.303 55.904 56.100 0.178 0.000 1.081 57 R CB 0.282 30.658 30.300 0.127 0.000 1.215 57 R HN 0.031 nan 8.270 nan 0.000 0.546 58 A N 1.636 124.529 122.820 0.122 0.000 2.444 58 A HA 0.148 4.467 4.320 -0.001 0.000 0.287 58 A C -0.422 177.209 177.584 0.079 0.000 1.195 58 A CA -0.191 51.896 52.037 0.082 0.000 0.858 58 A CB -0.131 18.908 19.000 0.066 0.000 1.117 58 A HN 0.219 nan 8.150 nan 0.000 0.521 59 L N 3.636 124.878 121.223 0.032 0.000 2.264 59 L HA 0.617 4.957 4.340 -0.001 0.000 0.289 59 L C 0.467 177.304 176.870 -0.054 0.000 1.044 59 L CA -0.020 54.814 54.840 -0.010 0.000 0.807 59 L CB 1.213 43.245 42.059 -0.045 0.000 1.192 59 L HN 0.649 nan 8.230 nan 0.000 0.425 60 A N 5.973 128.767 122.820 -0.044 0.000 2.343 60 A HA 0.482 4.802 4.320 -0.001 0.000 0.305 60 A C -0.717 176.811 177.584 -0.093 0.000 1.308 60 A CA -0.371 51.631 52.037 -0.058 0.000 0.949 60 A CB -0.211 18.766 19.000 -0.039 0.000 1.148 60 A HN 0.715 nan 8.150 nan 0.000 0.545 61 L N 3.425 124.568 121.223 -0.133 0.000 2.282 61 L HA 0.748 5.088 4.340 -0.001 0.000 0.288 61 L C 0.164 176.960 176.870 -0.123 0.000 1.033 61 L CA -0.057 54.678 54.840 -0.174 0.000 0.807 61 L CB 1.405 43.266 42.059 -0.330 0.000 1.209 61 L HN 0.667 nan 8.230 nan 0.000 0.423 62 A N 3.394 126.162 122.820 -0.088 0.000 2.304 62 A HA 0.806 5.126 4.320 -0.001 0.000 0.323 62 A C -0.080 177.480 177.584 -0.039 0.000 1.195 62 A CA 0.066 52.071 52.037 -0.054 0.000 0.826 62 A CB 0.677 19.656 19.000 -0.035 0.000 1.184 62 A HN 0.827 nan 8.150 nan 0.000 0.496 63 T N -1.205 113.331 114.554 -0.030 0.000 2.858 63 T HA 0.892 5.242 4.350 -0.001 0.000 0.285 63 T C -0.272 174.433 174.700 0.009 0.000 1.052 63 T CA -0.236 61.859 62.100 -0.007 0.000 1.009 63 T CB 1.764 70.614 68.868 -0.030 0.000 1.241 63 T HN 1.858 nan 8.240 nan 0.000 0.542 64 A N 0.983 123.820 122.820 0.029 0.000 2.475 64 A HA 0.720 5.040 4.320 -0.001 0.000 0.301 64 A C -0.620 176.987 177.584 0.038 0.000 1.059 64 A CA -0.824 51.230 52.037 0.028 0.000 0.710 64 A CB 1.299 20.319 19.000 0.033 0.000 1.288 64 A HN 1.019 nan 8.150 nan 0.000 0.408 65 D N 0.529 120.945 120.400 0.026 0.000 2.447 65 D HA 0.242 4.882 4.640 -0.001 0.000 0.265 65 D C 1.406 177.717 176.300 0.019 0.000 1.250 65 D CA 0.316 54.331 54.000 0.026 0.000 1.046 65 D CB 0.299 41.107 40.800 0.014 0.000 1.095 65 D HN 0.522 nan 8.370 nan 0.000 0.555 66 S N -1.306 114.393 115.700 -0.001 0.000 2.447 66 S HA -0.193 4.277 4.470 -0.001 0.000 0.233 66 S C 1.256 175.848 174.600 -0.013 0.000 1.006 66 S CA 0.817 59.005 58.200 -0.020 0.000 0.957 66 S CB -0.554 62.600 63.200 -0.075 0.000 0.773 66 S HN 0.557 nan 8.310 nan 0.000 0.507 67 Q N 0.379 120.172 119.800 -0.010 0.000 2.280 67 Q HA 0.311 4.650 4.340 -0.001 0.000 0.201 67 Q C 1.013 177.008 176.000 -0.008 0.000 0.890 67 Q CA 0.186 55.982 55.803 -0.011 0.000 0.947 67 Q CB 0.291 29.022 28.738 -0.012 0.000 1.081 67 Q HN 0.775 nan 8.270 nan 0.000 0.502 68 G N 2.143 110.941 108.800 -0.002 0.000 2.147 68 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.244 68 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.244 68 G C -0.209 174.687 174.900 -0.007 0.000 1.005 68 G CA -0.196 44.901 45.100 -0.005 0.000 0.713 68 G HN 0.246 nan 8.290 nan 0.000 0.515 69 R N 0.674 121.172 120.500 -0.004 0.000 2.221 69 R HA 0.422 4.761 4.340 -0.001 0.000 0.327 69 R C -2.505 173.793 176.300 -0.003 0.000 1.033 69 R CA -1.747 54.350 56.100 -0.005 0.000 0.887 69 R CB 0.992 31.289 30.300 -0.005 0.000 1.057 69 R HN 0.130 nan 8.270 nan 0.000 0.455 70 P HA 0.023 nan 4.420 nan 0.000 0.272 70 P C -0.647 176.648 177.300 -0.009 0.000 1.223 70 P CA -0.205 62.890 63.100 -0.008 0.000 0.784 70 P CB 1.080 32.771 31.700 -0.015 0.000 0.923 71 S N -0.251 115.443 115.700 -0.010 0.000 2.595 71 S HA 0.883 5.353 4.470 -0.001 0.000 0.281 71 S C -0.767 173.818 174.600 -0.023 0.000 1.117 71 S CA -0.552 57.640 58.200 -0.012 0.000 0.873 71 S CB 1.540 64.737 63.200 -0.004 0.000 1.108 71 S HN 0.550 nan 8.310 nan 0.000 0.477 72 T N -1.013 113.526 114.554 -0.025 0.000 2.883 72 T HA 0.928 5.277 4.350 -0.001 0.000 0.301 72 T C -1.108 173.573 174.700 -0.032 0.000 1.158 72 T CA -0.952 61.126 62.100 -0.037 0.000 1.007 72 T CB 1.942 70.787 68.868 -0.038 0.000 1.186 72 T HN 1.283 nan 8.240 nan 0.000 0.499 73 R N 0.483 120.956 120.500 -0.045 0.000 2.741 73 R HA 0.417 4.757 4.340 -0.001 0.000 0.276 73 R C -2.012 174.257 176.300 -0.050 0.000 1.028 73 R CA -0.930 55.150 56.100 -0.032 0.000 0.865 73 R CB 0.139 30.429 30.300 -0.018 0.000 1.268 73 R HN 0.623 nan 8.270 nan 0.000 0.475 74 I N 2.259 122.811 120.570 -0.029 0.000 2.395 74 I HA 0.383 4.552 4.170 -0.001 0.000 0.289 74 I C 0.861 176.954 176.117 -0.039 0.000 1.023 74 I CA -0.555 60.726 61.300 -0.031 0.000 1.350 74 I CB 1.156 39.156 38.000 0.001 0.000 1.409 74 I HN 0.554 nan 8.210 nan 0.000 0.507 75 V N 5.048 124.914 119.914 -0.080 0.000 3.126 75 V HA 0.694 4.814 4.120 -0.001 0.000 0.314 75 V C -0.417 175.673 176.094 -0.008 0.000 1.138 75 V CA -0.809 61.457 62.300 -0.056 0.000 1.034 75 V CB 2.052 33.753 31.823 -0.203 0.000 1.075 75 V HN 0.321 nan 8.190 nan 0.000 0.442 76 V N 2.305 122.256 119.914 0.063 0.000 2.481 76 V HA 0.441 4.561 4.120 -0.001 0.000 0.286 76 V C 0.205 176.382 176.094 0.138 0.000 1.042 76 V CA -0.421 61.932 62.300 0.088 0.000 0.928 76 V CB 1.452 33.330 31.823 0.092 0.000 0.986 76 V HN 0.747 nan 8.190 nan 0.000 0.462 77 I N 4.308 124.956 120.570 0.129 0.000 2.421 77 I HA 0.058 4.227 4.170 -0.001 0.000 0.291 77 I C 1.508 177.709 176.117 0.141 0.000 1.089 77 I CA 0.311 61.710 61.300 0.165 0.000 1.354 77 I CB 1.266 39.354 38.000 0.147 0.000 1.413 77 I HN 0.860 nan 8.210 nan 0.000 0.513 78 S N 4.532 120.323 115.700 0.152 0.000 2.478 78 S HA 0.129 4.598 4.470 -0.001 0.000 0.222 78 S C 0.357 175.007 174.600 0.084 0.000 1.008 78 S CA -0.027 58.239 58.200 0.110 0.000 0.928 78 S CB -0.038 63.230 63.200 0.113 0.000 0.781 78 S HN 0.729 nan 8.310 nan 0.000 0.518 79 E N -0.208 120.046 120.200 0.090 0.000 2.407 79 E HA 0.567 4.917 4.350 -0.001 0.000 0.279 79 E C -1.927 174.721 176.600 0.079 0.000 1.012 79 E CA -0.919 55.520 56.400 0.066 0.000 0.800 79 E CB 1.213 30.942 29.700 0.048 0.000 1.276 79 E HN 0.078 nan 8.360 nan 0.000 0.452 80 I N 1.850 122.456 120.570 0.060 0.000 2.354 80 I HA 0.247 4.417 4.170 -0.001 0.000 0.292 80 I C 0.172 176.331 176.117 0.070 0.000 0.989 80 I CA -0.085 61.265 61.300 0.083 0.000 1.188 80 I CB 1.595 39.640 38.000 0.075 0.000 1.342 80 I HN 0.589 nan 8.210 nan 0.000 0.457 81 S N 2.671 118.426 115.700 0.093 0.000 2.758 81 S HA 0.423 4.892 4.470 -0.001 0.000 0.292 81 S C 0.577 175.246 174.600 0.115 0.000 1.131 81 S CA -0.661 57.588 58.200 0.082 0.000 0.997 81 S CB 1.209 64.448 63.200 0.064 0.000 1.111 81 S HN 0.540 nan 8.310 nan 0.000 0.552 82 D N 1.091 121.550 120.400 0.098 0.000 2.123 82 D HA -0.019 4.620 4.640 -0.001 0.000 0.196 82 D C 1.928 178.300 176.300 0.120 0.000 0.992 82 D CA 1.933 55.999 54.000 0.110 0.000 0.833 82 D CB -0.666 40.184 40.800 0.084 0.000 0.954 82 D HN 0.679 nan 8.370 nan 0.000 0.455 83 A N -0.616 122.266 122.820 0.103 0.000 2.132 83 A HA 0.501 4.820 4.320 -0.001 0.000 0.213 83 A C 1.288 178.950 177.584 0.129 0.000 1.154 83 A CA 1.380 53.485 52.037 0.113 0.000 0.753 83 A CB 0.318 19.359 19.000 0.069 0.000 0.826 83 A HN 0.359 nan 8.150 nan 0.000 0.469 84 G N -1.664 107.206 108.800 0.116 0.000 2.566 84 G HA2 0.444 4.403 3.960 -0.001 0.000 0.138 84 G HA3 0.444 4.403 3.960 -0.001 0.000 0.138 84 G C -0.816 174.154 174.900 0.116 0.000 1.133 84 G CA 0.316 45.484 45.100 0.113 0.000 1.037 84 G HN 1.291 nan 8.290 nan 0.000 0.491 85 V N -1.835 118.153 119.914 0.124 0.000 2.914 85 V HA 0.929 5.049 4.120 -0.001 0.000 0.314 85 V C -0.548 175.648 176.094 0.170 0.000 1.084 85 V CA -1.024 61.363 62.300 0.144 0.000 0.963 85 V CB 1.570 33.485 31.823 0.152 0.000 1.025 85 V HN 1.005 nan 8.190 nan 0.000 0.432 86 V N 3.882 123.894 119.914 0.164 0.000 2.628 86 V HA 0.796 4.916 4.120 -0.001 0.000 0.306 86 V C -0.393 175.839 176.094 0.230 0.000 1.045 86 V CA -0.306 62.066 62.300 0.120 0.000 0.905 86 V CB 1.309 33.159 31.823 0.045 0.000 0.997 86 V HN 1.131 nan 8.190 nan 0.000 0.436 87 F N 1.317 121.311 119.950 0.074 0.000 2.643 87 F HA 0.917 5.444 4.527 -0.001 0.000 0.314 87 F C -0.247 175.580 175.800 0.046 0.000 1.096 87 F CA -0.898 57.141 58.000 0.065 0.000 0.953 87 F CB 1.685 40.724 39.000 0.065 0.000 1.345 87 F HN 0.476 nan 8.300 nan 0.000 0.468 88 S N 0.406 116.160 115.700 0.091 0.000 2.607 88 S HA 0.897 5.367 4.470 -0.001 0.000 0.303 88 S C -0.746 173.858 174.600 0.007 0.000 1.086 88 S CA 0.006 58.117 58.200 -0.149 0.000 0.995 88 S CB 1.993 65.047 63.200 -0.245 0.000 1.084 88 S HN 1.293 nan 8.310 nan 0.000 0.507 89 T N -0.406 113.994 114.554 -0.256 0.000 2.661 89 T HA 0.354 4.703 4.350 -0.001 0.000 0.305 89 T C -2.041 172.399 174.700 -0.435 0.000 1.535 89 T CA -0.667 61.356 62.100 -0.129 0.000 1.000 89 T CB 0.574 69.600 68.868 0.263 0.000 1.811 89 T HN 0.781 nan 8.240 nan 0.000 0.471 90 H N 0.929 120.059 119.070 0.099 0.000 2.517 90 H HA 0.570 5.126 4.556 -0.001 0.000 0.317 90 H C 1.150 176.537 175.328 0.099 0.000 1.080 90 H CA 0.225 56.321 56.048 0.079 0.000 1.301 90 H CB 1.664 31.494 29.762 0.112 0.000 1.425 90 H HN 0.766 nan 8.280 nan 0.000 0.471 91 A N 3.178 126.085 122.820 0.144 0.000 1.978 91 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 91 A C 2.324 179.989 177.584 0.134 0.000 1.170 91 A CA 1.746 53.861 52.037 0.131 0.000 0.636 91 A CB -0.743 18.277 19.000 0.034 0.000 0.810 91 A HN 0.794 nan 8.150 nan 0.000 0.448 92 G N -0.162 108.714 108.800 0.127 0.000 2.920 92 G HA2 0.215 4.175 3.960 -0.001 0.000 0.208 92 G HA3 0.215 4.175 3.960 -0.001 0.000 0.208 92 G C 0.961 175.925 174.900 0.105 0.000 1.159 92 G CA 0.736 45.895 45.100 0.097 0.000 0.784 92 G HN 0.738 nan 8.290 nan 0.000 0.535 93 S N -0.805 114.982 115.700 0.145 0.000 2.606 93 S HA 0.084 4.553 4.470 -0.001 0.000 0.257 93 S C 1.345 176.002 174.600 0.096 0.000 1.327 93 S CA 0.158 58.433 58.200 0.125 0.000 0.984 93 S CB 1.043 64.341 63.200 0.164 0.000 0.941 93 S HN 0.318 nan 8.310 nan 0.000 0.576 94 Q N 1.284 121.129 119.800 0.076 0.000 2.030 94 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 94 Q C 2.234 178.266 176.000 0.053 0.000 0.986 94 Q CA 2.055 57.894 55.803 0.059 0.000 0.843 94 Q CB -0.357 28.406 28.738 0.042 0.000 0.904 94 Q HN 0.883 nan 8.270 nan 0.000 0.420 95 K N -1.040 119.388 120.400 0.046 0.000 2.103 95 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 95 K C 1.911 178.515 176.600 0.006 0.000 1.048 95 K CA 1.606 57.901 56.287 0.012 0.000 0.930 95 K CB -0.563 31.935 32.500 -0.004 0.000 0.716 95 K HN 0.263 nan 8.250 nan 0.000 0.444 96 G N 1.360 110.212 108.800 0.085 0.000 2.402 96 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.216 96 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.216 96 G C 1.527 176.488 174.900 0.103 0.000 1.162 96 G CA 0.418 45.604 45.100 0.142 0.000 0.777 96 G HN 0.268 nan 8.290 nan 0.000 0.539 97 R N 0.334 120.889 120.500 0.092 0.000 2.092 97 R HA -0.006 4.334 4.340 -0.001 0.000 0.231 97 R C 2.503 178.872 176.300 0.114 0.000 1.119 97 R CA 1.298 57.456 56.100 0.097 0.000 0.970 97 R CB -0.240 30.127 30.300 0.112 0.000 0.864 97 R HN 0.449 nan 8.270 nan 0.000 0.440 98 E N 0.679 120.928 120.200 0.082 0.000 2.077 98 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 98 E C 2.004 178.635 176.600 0.051 0.000 0.989 98 E CA 0.957 57.405 56.400 0.080 0.000 0.800 98 E CB -0.047 29.680 29.700 0.044 0.000 0.746 98 E HN 0.279 nan 8.360 nan 0.000 0.452 99 L N 0.850 122.055 121.223 -0.030 0.000 2.201 99 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 99 L C 2.240 179.102 176.870 -0.013 0.000 1.105 99 L CA 0.382 55.165 54.840 -0.096 0.000 0.775 99 L CB -0.161 41.655 42.059 -0.406 0.000 0.913 99 L HN 0.212 nan 8.230 nan 0.000 0.440 100 L N -1.163 120.059 121.223 -0.002 0.000 2.217 100 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 100 L C 2.107 178.879 176.870 -0.164 0.000 1.107 100 L CA 1.738 56.533 54.840 -0.074 0.000 0.783 100 L CB -0.964 41.013 42.059 -0.136 0.000 0.919 100 L HN 0.408 nan 8.230 nan 0.000 0.442 101 H N -1.646 117.454 119.070 0.049 0.000 2.516 101 H HA 0.111 4.666 4.556 -0.001 0.000 0.284 101 H C 0.863 176.225 175.328 0.056 0.000 0.999 101 H CA 0.142 56.218 56.048 0.046 0.000 1.303 101 H CB 0.685 30.470 29.762 0.040 0.000 1.452 101 H HN 0.225 nan 8.280 nan 0.000 0.530 102 N N 0.764 119.562 118.700 0.164 0.000 2.577 102 N HA 0.070 4.810 4.740 -0.001 0.000 0.275 102 N C -2.336 173.241 175.510 0.112 0.000 1.091 102 N CA -1.810 51.335 53.050 0.157 0.000 0.843 102 N CB 1.586 40.167 38.487 0.157 0.000 1.295 102 N HN -0.053 nan 8.380 nan 0.000 0.530 103 P HA -0.052 nan 4.420 nan 0.000 0.233 103 P C -0.345 176.905 177.300 -0.084 0.000 1.167 103 P CA 0.400 63.467 63.100 -0.055 0.000 0.770 103 P CB 0.121 31.738 31.700 -0.138 0.000 0.837 104 W N 1.461 122.764 121.300 0.006 0.000 2.210 104 W HA 0.359 5.019 4.660 -0.000 0.000 0.330 104 W C 0.556 177.067 176.519 -0.012 0.000 1.334 104 W CA 0.152 57.499 57.345 0.003 0.000 1.227 104 W CB 0.408 29.872 29.460 0.006 0.000 1.178 104 W HN 0.033 nan 8.180 nan 0.000 0.560 105 A N 2.226 125.195 122.820 0.248 0.000 2.609 105 A HA 0.759 5.079 4.320 -0.001 0.000 0.291 105 A C -1.286 176.368 177.584 0.117 0.000 1.096 105 A CA -0.681 51.427 52.037 0.118 0.000 0.684 105 A CB 1.996 21.013 19.000 0.030 0.000 1.282 105 A HN 0.378 nan 8.150 nan 0.000 0.412 106 S N -0.775 114.953 115.700 0.046 0.000 2.546 106 S HA 0.750 5.219 4.470 -0.001 0.000 0.272 106 S C -0.399 174.183 174.600 -0.030 0.000 1.140 106 S CA 0.228 58.443 58.200 0.025 0.000 0.920 106 S CB 1.484 64.698 63.200 0.023 0.000 1.083 106 S HN 2.080 nan 8.310 nan 0.000 0.476 107 G N 1.373 110.147 108.800 -0.043 0.000 2.571 107 G HA2 0.678 4.637 3.960 -0.001 0.000 0.304 107 G HA3 0.678 4.637 3.960 -0.001 0.000 0.304 107 G C -1.517 173.339 174.900 -0.074 0.000 1.314 107 G CA -0.611 44.446 45.100 -0.071 0.000 0.975 107 G HN 0.976 nan 8.290 nan 0.000 0.485 108 V N 2.801 122.669 119.914 -0.076 0.000 2.604 108 V HA 0.715 4.835 4.120 -0.001 0.000 0.305 108 V C -0.635 175.426 176.094 -0.055 0.000 1.043 108 V CA -0.889 61.358 62.300 -0.088 0.000 0.888 108 V CB 1.407 33.164 31.823 -0.110 0.000 0.995 108 V HN 0.616 nan 8.190 nan 0.000 0.429 109 L N 6.771 127.946 121.223 -0.079 0.000 2.325 109 L HA 0.572 4.912 4.340 -0.001 0.000 0.279 109 L C -1.187 175.614 176.870 -0.116 0.000 1.054 109 L CA -0.693 54.114 54.840 -0.054 0.000 0.804 109 L CB 1.527 43.537 42.059 -0.081 0.000 1.200 109 L HN 0.770 nan 8.230 nan 0.000 0.436 110 Y N 2.628 122.837 120.300 -0.152 0.000 2.354 110 Y HA 0.447 4.997 4.550 -0.001 0.000 0.330 110 Y C -1.816 174.159 175.900 0.124 0.000 1.011 110 Y CA -1.361 56.645 58.100 -0.157 0.000 1.099 110 Y CB 1.397 39.776 38.460 -0.134 0.000 1.179 110 Y HN 0.380 nan 8.280 nan 0.000 0.442 111 W N 7.656 128.663 121.300 -0.487 0.000 2.296 111 W HA 0.498 5.157 4.660 -0.001 0.000 0.316 111 W C 0.826 176.921 176.519 -0.707 0.000 1.022 111 W CA -1.127 55.934 57.345 -0.473 0.000 1.324 111 W CB 1.179 30.529 29.460 -0.185 0.000 1.227 111 W HN 0.745 nan 8.180 nan 0.000 0.409 112 R N 0.979 121.135 120.500 -0.574 0.000 2.091 112 R HA -0.209 4.130 4.340 -0.001 0.000 0.238 112 R C 1.564 177.802 176.300 -0.102 0.000 1.136 112 R CA 2.082 57.945 56.100 -0.394 0.000 0.959 112 R CB 0.201 30.373 30.300 -0.213 0.000 0.856 112 R HN 0.336 nan 8.270 nan 0.000 0.437 113 E N -0.762 119.396 120.200 -0.069 0.000 2.110 113 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 113 E C 1.670 178.271 176.600 0.002 0.000 0.988 113 E CA 1.861 58.242 56.400 -0.032 0.000 0.804 113 E CB -0.017 29.648 29.700 -0.058 0.000 0.745 113 E HN 0.474 nan 8.360 nan 0.000 0.458 114 T N -3.541 111.034 114.554 0.036 0.000 3.054 114 T HA 0.218 4.568 4.350 -0.001 0.000 0.255 114 T C 0.528 175.286 174.700 0.096 0.000 1.035 114 T CA 0.046 62.174 62.100 0.046 0.000 0.941 114 T CB 0.250 69.140 68.868 0.037 0.000 1.026 114 T HN -0.058 nan 8.240 nan 0.000 0.533 115 S N 1.409 117.198 115.700 0.148 0.000 3.706 115 S HA -0.158 4.311 4.470 -0.001 0.000 0.363 115 S C -0.240 174.611 174.600 0.418 0.000 0.999 115 S CA 0.283 58.675 58.200 0.319 0.000 1.143 115 S CB -1.748 61.643 63.200 0.319 0.000 0.902 115 S HN 0.818 nan 8.310 nan 0.000 0.476 116 Q N 0.357 120.327 119.800 0.283 0.000 2.342 116 Q HA 0.630 4.970 4.340 -0.001 0.000 0.267 116 Q C -0.117 175.986 176.000 0.173 0.000 1.038 116 Q CA -0.646 55.295 55.803 0.229 0.000 0.832 116 Q CB 1.786 30.449 28.738 -0.124 0.000 1.323 116 Q HN 0.582 nan 8.270 nan 0.000 0.448 117 Q N 2.707 122.669 119.800 0.269 0.000 2.394 117 Q HA 0.648 4.987 4.340 -0.001 0.000 0.273 117 Q C -1.577 174.407 176.000 -0.027 0.000 1.089 117 Q CA -0.640 55.167 55.803 0.006 0.000 0.812 117 Q CB 1.537 30.172 28.738 -0.171 0.000 1.353 117 Q HN 0.661 nan 8.270 nan 0.000 0.438 118 I N 4.081 124.518 120.570 -0.222 0.000 2.447 118 I HA 0.416 4.586 4.170 -0.001 0.000 0.287 118 I C -0.824 175.130 176.117 -0.271 0.000 1.023 118 I CA -0.848 60.262 61.300 -0.317 0.000 1.083 118 I CB 1.845 39.643 38.000 -0.336 0.000 1.245 118 I HN 0.619 nan 8.210 nan 0.000 0.434 119 I N 7.062 127.454 120.570 -0.297 0.000 2.378 119 I HA 0.434 4.604 4.170 -0.001 0.000 0.291 119 I C -0.715 175.282 176.117 -0.200 0.000 0.992 119 I CA -0.472 60.713 61.300 -0.192 0.000 1.154 119 I CB 1.579 39.501 38.000 -0.130 0.000 1.315 119 I HN 0.314 nan 8.210 nan 0.000 0.448 120 L N 6.998 128.150 121.223 -0.119 0.000 2.372 120 L HA 0.526 4.866 4.340 -0.001 0.000 0.274 120 L C -0.856 176.017 176.870 0.006 0.000 0.988 120 L CA -0.608 54.188 54.840 -0.074 0.000 0.833 120 L CB 1.217 43.243 42.059 -0.055 0.000 1.236 120 L HN 0.547 nan 8.230 nan 0.000 0.410 121 N N 2.579 121.316 118.700 0.061 0.000 2.314 121 N HA 0.828 5.568 4.740 -0.001 0.000 0.294 121 N C -0.126 175.503 175.510 0.199 0.000 1.029 121 N CA -0.324 52.811 53.050 0.142 0.000 0.845 121 N CB 2.884 41.472 38.487 0.170 0.000 1.321 121 N HN 0.814 nan 8.380 nan 0.000 0.481 122 G N 0.470 109.386 108.800 0.193 0.000 2.393 122 G HA2 0.194 4.153 3.960 -0.001 0.000 0.264 122 G HA3 0.194 4.153 3.960 -0.001 0.000 0.264 122 G C -1.861 172.904 174.900 -0.226 0.000 1.221 122 G CA -0.514 44.609 45.100 0.038 0.000 0.912 122 G HN 0.373 nan 8.290 nan 0.000 0.483 123 Q N -0.142 119.403 119.800 -0.425 0.000 2.316 123 Q HA 0.644 4.984 4.340 -0.001 0.000 0.264 123 Q C -0.417 175.459 176.000 -0.206 0.000 0.987 123 Q CA -0.708 54.788 55.803 -0.510 0.000 0.852 123 Q CB 2.340 30.644 28.738 -0.723 0.000 1.287 123 Q HN 0.817 nan 8.270 nan 0.000 0.448 124 A N 2.330 125.074 122.820 -0.126 0.000 2.290 124 A HA 0.632 4.951 4.320 -0.001 0.000 0.310 124 A C -0.527 177.105 177.584 0.079 0.000 1.202 124 A CA -0.471 51.570 52.037 0.005 0.000 0.837 124 A CB 0.711 19.681 19.000 -0.050 0.000 1.139 124 A HN 0.479 nan 8.150 nan 0.000 0.509 125 V N 2.748 122.745 119.914 0.139 0.000 2.540 125 V HA 0.446 4.566 4.120 -0.001 0.000 0.302 125 V C 0.402 176.535 176.094 0.065 0.000 1.035 125 V CA -0.829 61.530 62.300 0.098 0.000 0.873 125 V CB 1.520 33.338 31.823 -0.008 0.000 0.992 125 V HN 0.993 nan 8.190 nan 0.000 0.428 126 R N 4.060 124.514 120.500 -0.077 0.000 2.316 126 R HA 0.448 4.788 4.340 -0.001 0.000 0.314 126 R C -0.687 175.433 176.300 -0.300 0.000 1.069 126 R CA -0.300 55.504 56.100 -0.494 0.000 0.959 126 R CB 0.327 30.311 30.300 -0.527 0.000 0.987 126 R HN 0.701 nan 8.270 nan 0.000 0.446 127 L N 6.052 127.086 121.223 -0.314 0.000 2.456 127 L HA 0.408 4.748 4.340 -0.001 0.000 0.257 127 L C -1.690 175.073 176.870 -0.178 0.000 1.162 127 L CA -2.297 52.426 54.840 -0.195 0.000 0.808 127 L CB 0.680 42.635 42.059 -0.173 0.000 1.136 127 L HN 0.565 nan 8.230 nan 0.000 0.466 128 P HA 0.065 nan 4.420 nan 0.000 0.269 128 P C -0.124 177.117 177.300 -0.097 0.000 1.217 128 P CA -0.030 63.011 63.100 -0.098 0.000 0.783 128 P CB 0.378 32.039 31.700 -0.066 0.000 0.898 129 N N 0.462 119.111 118.700 -0.085 0.000 2.272 129 N HA -0.198 4.542 4.740 -0.001 0.000 0.185 129 N C 1.650 177.136 175.510 -0.039 0.000 1.014 129 N CA 1.035 54.043 53.050 -0.071 0.000 0.870 129 N CB -0.259 38.188 38.487 -0.066 0.000 0.975 129 N HN 0.435 nan 8.380 nan 0.000 0.433 130 A N 1.313 124.114 122.820 -0.032 0.000 1.898 130 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 130 A C 2.106 179.691 177.584 0.002 0.000 1.181 130 A CA 1.349 53.379 52.037 -0.011 0.000 0.620 130 A CB -0.351 18.642 19.000 -0.012 0.000 0.819 130 A HN 0.096 nan 8.150 nan 0.000 0.442 131 K N 0.269 120.659 120.400 -0.016 0.000 2.063 131 K HA -0.036 4.284 4.320 -0.001 0.000 0.208 131 K C 1.922 178.534 176.600 0.020 0.000 1.048 131 K CA 1.713 57.994 56.287 -0.010 0.000 0.928 131 K CB -0.491 31.981 32.500 -0.048 0.000 0.713 131 K HN 0.336 nan 8.250 nan 0.000 0.442 132 A N 0.649 123.473 122.820 0.006 0.000 1.929 132 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 132 A C 1.684 179.384 177.584 0.194 0.000 1.176 132 A CA 1.695 53.779 52.037 0.079 0.000 0.628 132 A CB -0.544 18.455 19.000 -0.001 0.000 0.816 132 A HN 0.382 nan 8.150 nan 0.000 0.444 133 D N 0.175 120.637 120.400 0.104 0.000 2.092 133 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 133 D C 1.598 178.002 176.300 0.173 0.000 0.994 133 D CA 1.812 55.885 54.000 0.122 0.000 0.828 133 D CB -0.538 40.298 40.800 0.060 0.000 0.963 133 D HN 0.561 nan 8.370 nan 0.000 0.450 134 D N 0.407 120.880 120.400 0.122 0.000 2.106 134 D HA -0.157 4.482 4.640 -0.001 0.000 0.191 134 D C 1.926 178.314 176.300 0.147 0.000 0.997 134 D CA 2.098 56.165 54.000 0.110 0.000 0.834 134 D CB -0.115 40.727 40.800 0.070 0.000 0.956 134 D HN 0.118 nan 8.370 nan 0.000 0.448 135 A N 0.256 123.190 122.820 0.190 0.000 1.898 135 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 135 A C 2.299 180.053 177.584 0.284 0.000 1.181 135 A CA 1.361 53.537 52.037 0.231 0.000 0.620 135 A CB -1.449 17.709 19.000 0.264 0.000 0.819 135 A HN 0.674 nan 8.150 nan 0.000 0.442 136 W N 0.305 121.656 121.300 0.086 0.000 2.333 136 W HA -0.222 4.437 4.660 -0.001 0.000 0.316 136 W C 1.724 178.253 176.519 0.016 0.000 1.215 136 W CA 1.893 59.127 57.345 -0.184 0.000 1.278 136 W CB -0.462 28.772 29.460 -0.376 0.000 1.154 136 W HN 0.332 nan 8.180 nan 0.000 0.486 137 L N 2.029 123.348 121.223 0.159 0.000 2.079 137 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 137 L C 2.451 179.342 176.870 0.035 0.000 1.081 137 L CA 2.045 56.951 54.840 0.109 0.000 0.752 137 L CB -0.792 41.350 42.059 0.138 0.000 0.896 137 L HN -0.132 nan 8.230 nan 0.000 0.433 138 K N -0.760 119.665 120.400 0.041 0.000 2.288 138 K HA -0.042 4.277 4.320 -0.001 0.000 0.201 138 K C 0.586 177.169 176.600 -0.028 0.000 1.048 138 K CA 0.137 56.433 56.287 0.015 0.000 0.956 138 K CB -0.031 32.493 32.500 0.039 0.000 0.746 138 K HN 0.316 nan 8.250 nan 0.000 0.461 139 R N 1.744 122.210 120.500 -0.056 0.000 2.623 139 R HA 0.041 4.380 4.340 -0.001 0.000 0.271 139 R C -2.459 173.708 176.300 -0.221 0.000 1.043 139 R CA -1.562 54.464 56.100 -0.123 0.000 1.083 139 R CB -0.073 30.114 30.300 -0.189 0.000 0.974 139 R HN -0.091 nan 8.270 nan 0.000 0.436 140 P HA -0.078 nan 4.420 nan 0.000 0.267 140 P C -0.171 176.813 177.300 -0.528 0.000 1.205 140 P CA 0.226 63.119 63.100 -0.345 0.000 0.765 140 P CB 0.223 31.746 31.700 -0.296 0.000 0.828 141 Y N 2.757 122.729 120.300 -0.546 0.000 2.403 141 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 141 Y C 2.010 177.609 175.900 -0.502 0.000 1.143 141 Y CA 1.043 58.621 58.100 -0.871 0.000 1.257 141 Y CB -1.785 36.325 38.460 -0.582 0.000 0.984 141 Y HN 0.328 nan 8.280 nan 0.000 0.550 142 A N 0.938 123.390 122.820 -0.614 0.000 2.084 142 A HA -0.220 4.100 4.320 -0.001 0.000 0.221 142 A C 2.254 179.748 177.584 -0.151 0.000 1.161 142 A CA 2.315 54.168 52.037 -0.307 0.000 0.653 142 A CB -1.407 17.386 19.000 -0.344 0.000 0.802 142 A HN 0.691 nan 8.150 nan 0.000 0.457 143 T N -4.355 110.087 114.554 -0.186 0.000 3.081 143 T HA 0.048 4.398 4.350 -0.001 0.000 0.255 143 T C 1.451 176.171 174.700 0.033 0.000 1.113 143 T CA 0.919 62.980 62.100 -0.065 0.000 1.082 143 T CB -0.663 68.158 68.868 -0.079 0.000 0.939 143 T HN 0.717 nan 8.240 nan 0.000 0.506 144 H N 2.278 121.242 119.070 -0.176 0.000 2.326 144 H HA 0.019 4.575 4.556 -0.001 0.000 0.301 144 H C -0.501 174.923 175.328 0.161 0.000 1.081 144 H CA 0.962 56.957 56.048 -0.088 0.000 1.334 144 H CB -1.080 28.642 29.762 -0.068 0.000 1.385 144 H HN 0.387 nan 8.280 nan 0.000 0.504 145 P HA -0.212 nan 4.420 nan 0.000 0.214 145 P C 1.640 179.034 177.300 0.156 0.000 1.163 145 P CA 1.328 64.533 63.100 0.176 0.000 0.889 145 P CB 0.017 31.789 31.700 0.120 0.000 0.790 146 M N -0.684 118.996 119.600 0.134 0.000 2.175 146 M HA -0.076 4.404 4.480 -0.001 0.000 0.264 146 M C 1.899 178.284 176.300 0.141 0.000 1.063 146 M CA 1.766 57.133 55.300 0.112 0.000 1.119 146 M CB -1.111 31.542 32.600 0.088 0.000 1.377 146 M HN -0.253 nan 8.290 nan 0.000 0.415 147 S N -0.388 115.449 115.700 0.228 0.000 2.419 147 S HA -0.087 4.383 4.470 -0.001 0.000 0.233 147 S C 1.892 176.645 174.600 0.256 0.000 1.016 147 S CA 1.349 59.744 58.200 0.325 0.000 0.974 147 S CB -0.385 63.156 63.200 0.568 0.000 0.786 147 S HN 0.565 nan 8.310 nan 0.000 0.492 148 S N 1.287 117.132 115.700 0.242 0.000 2.395 148 S HA -0.036 4.433 4.470 -0.001 0.000 0.225 148 S C 2.160 176.788 174.600 0.047 0.000 1.027 148 S CA 1.097 59.368 58.200 0.117 0.000 0.965 148 S CB -0.290 62.996 63.200 0.144 0.000 0.812 148 S HN 0.596 nan 8.310 nan 0.000 0.482 149 V N -0.651 119.296 119.914 0.056 0.000 3.052 149 V HA 0.232 4.352 4.120 -0.001 0.000 0.254 149 V C 0.878 176.972 176.094 -0.000 0.000 1.100 149 V CA 0.373 62.689 62.300 0.027 0.000 1.112 149 V CB -0.357 31.488 31.823 0.037 0.000 0.738 149 V HN 0.301 nan 8.190 nan 0.000 0.469 150 S N 1.701 117.391 115.700 -0.017 0.000 2.513 150 S HA 0.436 4.906 4.470 -0.001 0.000 0.276 150 S C 0.072 174.602 174.600 -0.117 0.000 1.254 150 S CA -0.683 57.487 58.200 -0.051 0.000 1.053 150 S CB 0.362 63.539 63.200 -0.038 0.000 0.958 150 S HN 0.499 nan 8.310 nan 0.000 0.491 151 R N 4.163 124.618 120.500 -0.076 0.000 2.522 151 R HA 0.162 4.502 4.340 -0.001 0.000 0.290 151 R C 0.111 176.374 176.300 -0.061 0.000 1.216 151 R CA -0.243 55.811 56.100 -0.076 0.000 1.250 151 R CB 0.222 30.504 30.300 -0.030 0.000 1.143 151 R HN 0.777 nan 8.270 nan 0.000 0.553 152 Q N 0.852 120.584 119.800 -0.114 0.000 2.304 152 Q HA -0.115 4.225 4.340 -0.001 0.000 0.315 152 Q C -0.135 175.880 176.000 0.025 0.000 1.075 152 Q CA 1.240 57.024 55.803 -0.032 0.000 0.988 152 Q CB 0.371 29.125 28.738 0.026 0.000 1.146 152 Q HN 0.740 nan 8.270 nan 0.000 0.383 153 S N 0.853 116.571 115.700 0.031 0.000 2.427 153 S HA -0.194 4.276 4.470 -0.001 0.000 0.253 153 S C -0.349 174.268 174.600 0.028 0.000 1.246 153 S CA 1.338 59.560 58.200 0.037 0.000 1.421 153 S CB -1.100 62.130 63.200 0.052 0.000 1.769 153 S HN 0.860 nan 8.310 nan 0.000 0.620 154 E N 1.607 121.819 120.200 0.020 0.000 2.392 154 E HA 0.312 4.661 4.350 -0.001 0.000 0.259 154 E C 0.346 176.954 176.600 0.014 0.000 1.108 154 E CA -0.401 56.009 56.400 0.017 0.000 0.916 154 E CB 0.468 30.175 29.700 0.012 0.000 0.989 154 E HN 0.432 nan 8.360 nan 0.000 0.432 155 E N 1.268 121.476 120.200 0.013 0.000 2.452 155 E HA -0.027 4.322 4.350 -0.001 0.000 0.261 155 E C -1.006 175.600 176.600 0.010 0.000 0.987 155 E CA -0.348 56.059 56.400 0.012 0.000 0.926 155 E CB 0.461 30.167 29.700 0.011 0.000 0.934 155 E HN 0.138 nan 8.360 nan 0.000 0.452 156 L N 5.271 126.500 121.223 0.011 0.000 2.255 156 L HA 0.101 4.441 4.340 -0.001 0.000 0.289 156 L C 0.586 177.461 176.870 0.010 0.000 1.046 156 L CA 0.218 55.065 54.840 0.010 0.000 0.816 156 L CB 1.128 43.194 42.059 0.012 0.000 1.197 156 L HN 0.635 nan 8.230 nan 0.000 0.427 157 Q N 1.984 121.789 119.800 0.009 0.000 2.163 157 Q HA 0.111 4.451 4.340 -0.001 0.000 0.198 157 Q C -0.257 175.748 176.000 0.008 0.000 0.954 157 Q CA 0.720 56.528 55.803 0.008 0.000 0.851 157 Q CB 0.474 29.217 28.738 0.007 0.000 0.928 157 Q HN 0.680 nan 8.270 nan 0.000 0.459 158 D N -0.207 120.198 120.400 0.009 0.000 2.602 158 D HA 0.167 4.806 4.640 -0.001 0.000 0.245 158 D C 0.598 176.905 176.300 0.011 0.000 1.325 158 D CA -0.286 53.719 54.000 0.009 0.000 0.952 158 D CB 1.834 42.639 40.800 0.009 0.000 1.317 158 D HN -0.273 nan 8.370 nan 0.000 0.577 159 V N 3.496 123.417 119.914 0.011 0.000 2.323 159 V HA -0.165 3.955 4.120 -0.001 0.000 0.244 159 V C 2.396 178.498 176.094 0.013 0.000 1.041 159 V CA 1.194 63.501 62.300 0.013 0.000 1.025 159 V CB -0.270 31.561 31.823 0.012 0.000 0.656 159 V HN 0.565 nan 8.190 nan 0.000 0.451 160 Q N 0.050 119.857 119.800 0.012 0.000 2.096 160 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 160 Q C 2.429 178.437 176.000 0.013 0.000 0.982 160 Q CA 2.093 57.904 55.803 0.012 0.000 0.850 160 Q CB -0.743 28.001 28.738 0.010 0.000 0.901 160 Q HN 0.646 nan 8.270 nan 0.000 0.422 161 A N 0.491 123.318 122.820 0.012 0.000 1.908 161 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 161 A C 2.154 179.747 177.584 0.015 0.000 1.181 161 A CA 1.658 53.702 52.037 0.012 0.000 0.627 161 A CB -0.550 18.456 19.000 0.011 0.000 0.818 161 A HN 0.376 nan 8.150 nan 0.000 0.445 162 M N -1.311 118.299 119.600 0.016 0.000 2.067 162 M HA -0.169 4.311 4.480 -0.001 0.000 0.260 162 M C 2.450 178.763 176.300 0.023 0.000 1.069 162 M CA 2.007 57.319 55.300 0.019 0.000 1.117 162 M CB -0.236 32.374 32.600 0.018 0.000 1.334 162 M HN 0.519 nan 8.290 nan 0.000 0.407 163 R N 0.209 120.722 120.500 0.021 0.000 2.083 163 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 163 R C 1.634 177.947 176.300 0.023 0.000 1.137 163 R CA 2.407 58.520 56.100 0.022 0.000 0.951 163 R CB -0.409 29.902 30.300 0.019 0.000 0.851 163 R HN 0.571 nan 8.270 nan 0.000 0.434 164 N N -0.457 118.254 118.700 0.020 0.000 2.120 164 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 164 N C 1.766 177.289 175.510 0.022 0.000 1.024 164 N CA 0.943 54.005 53.050 0.019 0.000 0.852 164 N CB -0.122 38.374 38.487 0.015 0.000 1.003 164 N HN 0.285 nan 8.380 nan 0.000 0.424 165 A N 1.240 124.074 122.820 0.023 0.000 1.898 165 A HA 0.015 4.335 4.320 -0.001 0.000 0.216 165 A C 2.326 179.931 177.584 0.035 0.000 1.181 165 A CA 1.586 53.638 52.037 0.026 0.000 0.620 165 A CB -0.728 18.287 19.000 0.024 0.000 0.819 165 A HN 0.343 nan 8.150 nan 0.000 0.442 166 A N -0.445 122.398 122.820 0.039 0.000 1.902 166 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 166 A C 2.271 179.884 177.584 0.048 0.000 1.181 166 A CA 1.572 53.640 52.037 0.051 0.000 0.623 166 A CB -0.522 18.510 19.000 0.053 0.000 0.818 166 A HN 0.494 nan 8.150 nan 0.000 0.443 167 R N -0.699 119.823 120.500 0.037 0.000 2.096 167 R HA -0.217 4.123 4.340 -0.001 0.000 0.235 167 R C 2.338 178.659 176.300 0.034 0.000 1.127 167 R CA 2.011 58.131 56.100 0.033 0.000 0.968 167 R CB -0.238 30.077 30.300 0.025 0.000 0.861 167 R HN 0.575 nan 8.270 nan 0.000 0.440 168 Q N 0.881 120.700 119.800 0.032 0.000 2.020 168 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 168 Q C 2.157 178.178 176.000 0.035 0.000 0.982 168 Q CA 1.724 57.545 55.803 0.029 0.000 0.838 168 Q CB -0.409 28.344 28.738 0.025 0.000 0.899 168 Q HN 0.429 nan 8.270 nan 0.000 0.423 169 L N -0.112 121.138 121.223 0.046 0.000 2.079 169 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 169 L C 2.311 179.220 176.870 0.065 0.000 1.081 169 L CA 1.046 55.922 54.840 0.059 0.000 0.752 169 L CB -0.742 41.365 42.059 0.080 0.000 0.896 169 L HN 0.310 nan 8.230 nan 0.000 0.433 170 A N -0.632 122.227 122.820 0.065 0.000 2.070 170 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 170 A C 2.134 179.752 177.584 0.056 0.000 1.159 170 A CA 1.218 53.298 52.037 0.071 0.000 0.656 170 A CB -0.392 18.646 19.000 0.063 0.000 0.800 170 A HN 0.436 nan 8.150 nan 0.000 0.453 171 E N -0.718 119.505 120.200 0.038 0.000 2.108 171 E HA -0.280 4.069 4.350 -0.001 0.000 0.203 171 E C 1.857 178.463 176.600 0.010 0.000 1.022 171 E CA 1.509 57.922 56.400 0.023 0.000 0.823 171 E CB -0.314 29.396 29.700 0.017 0.000 0.744 171 E HN 0.545 nan 8.360 nan 0.000 0.456 172 L N 1.286 122.511 121.223 0.004 0.000 2.064 172 L HA -0.267 4.072 4.340 -0.001 0.000 0.216 172 L C 0.488 177.302 176.870 -0.094 0.000 1.077 172 L CA 1.863 56.683 54.840 -0.034 0.000 0.766 172 L CB -0.291 41.753 42.059 -0.025 0.000 0.890 172 L HN 0.227 nan 8.230 nan 0.000 0.435 173 Q N -0.048 119.704 119.800 -0.081 0.000 2.463 173 Q HA -0.130 4.210 4.340 -0.001 0.000 0.299 173 Q C 0.232 175.807 176.000 -0.708 0.000 1.353 173 Q CA 0.971 56.683 55.803 -0.152 0.000 0.828 173 Q CB -2.471 26.239 28.738 -0.047 0.000 1.157 173 Q HN 0.781 nan 8.270 nan 0.000 0.436 174 G N -0.544 107.690 108.800 -0.944 0.000 2.441 174 G HA2 0.516 4.475 3.960 -0.001 0.000 0.294 174 G HA3 0.516 4.475 3.960 -0.001 0.000 0.294 174 G C -3.185 171.418 174.900 -0.495 0.000 1.393 174 G CA -0.806 43.653 45.100 -1.068 0.000 0.796 174 G HN -0.047 nan 8.290 nan 0.000 0.494 175 P HA 0.387 nan 4.420 nan 0.000 0.268 175 P C -0.297 177.141 177.300 0.229 0.000 1.204 175 P CA -0.004 63.133 63.100 0.061 0.000 0.768 175 P CB 1.006 32.765 31.700 0.097 0.000 0.842 176 L N 4.711 126.265 121.223 0.551 0.000 2.358 176 L HA 0.505 4.845 4.340 -0.001 0.000 0.268 176 L C -2.036 175.092 176.870 0.430 0.000 1.032 176 L CA -2.617 52.463 54.840 0.401 0.000 0.805 176 L CB 0.929 43.227 42.059 0.398 0.000 1.253 176 L HN 0.177 nan 8.230 nan 0.000 0.452 177 P HA 0.042 nan 4.420 nan 0.000 0.269 177 P C -0.901 176.250 177.300 -0.249 0.000 1.215 177 P CA -0.387 62.738 63.100 0.041 0.000 0.780 177 P CB 0.408 32.092 31.700 -0.028 0.000 0.898 178 R N 3.337 123.476 120.500 -0.601 0.000 2.449 178 R HA 0.138 4.478 4.340 -0.001 0.000 0.296 178 R C -2.041 173.761 176.300 -0.829 0.000 1.047 178 R CA -1.214 54.056 56.100 -1.383 0.000 1.018 178 R CB -0.520 29.292 30.300 -0.813 0.000 0.962 178 R HN 0.360 nan 8.270 nan 0.000 0.428 179 P HA -0.031 nan 4.420 nan 0.000 0.268 179 P C -1.130 176.028 177.300 -0.237 0.000 1.205 179 P CA -0.107 62.746 63.100 -0.412 0.000 0.771 179 P CB 0.551 32.069 31.700 -0.304 0.000 0.858 180 E N 1.608 121.726 120.200 -0.138 0.000 2.465 180 E HA 0.279 4.629 4.350 -0.001 0.000 0.260 180 E C 1.073 177.663 176.600 -0.017 0.000 0.980 180 E CA 0.249 56.603 56.400 -0.077 0.000 0.927 180 E CB -0.557 29.109 29.700 -0.056 0.000 0.934 180 E HN 0.730 nan 8.360 nan 0.000 0.459 181 G N 2.605 111.402 108.800 -0.004 0.000 2.284 181 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.216 181 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.216 181 G C -0.234 174.701 174.900 0.059 0.000 1.009 181 G CA -0.070 45.062 45.100 0.053 0.000 0.625 181 G HN 0.684 nan 8.290 nan 0.000 0.501 182 Y N 3.165 123.424 120.300 -0.068 0.000 2.569 182 Y HA 0.387 4.937 4.550 -0.000 0.000 0.332 182 Y C 0.981 176.759 175.900 -0.203 0.000 1.120 182 Y CA 0.172 58.157 58.100 -0.191 0.000 1.416 182 Y CB 0.143 38.424 38.460 -0.299 0.000 1.210 182 Y HN 0.919 nan 8.280 nan 0.000 0.528 183 C N 4.043 122.858 119.300 -0.809 0.000 3.318 183 C HA 0.875 5.335 4.460 -0.001 0.000 0.322 183 C C -1.375 173.184 174.990 -0.718 0.000 1.398 183 C CA -1.234 57.415 59.018 -0.614 0.000 1.339 183 C CB 1.025 28.443 27.740 -0.537 0.000 1.668 183 C HN 0.619 nan 8.230 nan 0.000 0.462 184 V N 1.313 120.852 119.914 -0.626 0.000 2.531 184 V HA 0.592 4.712 4.120 -0.001 0.000 0.301 184 V C -1.032 174.651 176.094 -0.684 0.000 1.034 184 V CA -0.015 61.969 62.300 -0.526 0.000 0.865 184 V CB 1.410 33.055 31.823 -0.298 0.000 0.995 184 V HN 0.772 nan 8.190 nan 0.000 0.424 185 F N 2.232 121.781 119.950 -0.668 0.000 2.443 185 F HA 0.500 5.027 4.527 -0.000 0.000 0.335 185 F C 0.440 175.953 175.800 -0.480 0.000 1.104 185 F CA -0.503 57.133 58.000 -0.608 0.000 1.013 185 F CB 1.732 40.205 39.000 -0.878 0.000 1.136 185 F HN 0.503 nan 8.300 nan 0.000 0.470 186 E N 3.527 123.692 120.200 -0.058 0.000 2.134 186 E HA 0.325 4.675 4.350 -0.001 0.000 0.278 186 E C -1.380 175.260 176.600 0.067 0.000 0.959 186 E CA -0.989 55.411 56.400 0.000 0.000 0.783 186 E CB 1.248 30.944 29.700 -0.007 0.000 1.095 186 E HN 0.556 nan 8.360 nan 0.000 0.399 187 L N 6.027 127.326 121.223 0.126 0.000 2.334 187 L HA 0.246 4.586 4.340 -0.001 0.000 0.286 187 L C -0.460 176.454 176.870 0.074 0.000 1.108 187 L CA 0.107 55.020 54.840 0.122 0.000 0.875 187 L CB 0.051 42.230 42.059 0.200 0.000 1.246 187 L HN 0.466 nan 8.230 nan 0.000 0.439 188 R N 5.697 126.209 120.500 0.020 0.000 2.210 188 R HA 0.366 4.706 4.340 -0.001 0.000 0.338 188 R C -0.737 175.582 176.300 0.031 0.000 1.062 188 R CA -0.505 55.607 56.100 0.021 0.000 0.902 188 R CB 0.449 30.735 30.300 -0.024 0.000 1.050 188 R HN 0.593 nan 8.270 nan 0.000 0.461 189 L N 3.087 124.382 121.223 0.120 0.000 2.380 189 L HA 0.079 4.419 4.340 -0.001 0.000 0.273 189 L C 1.288 178.311 176.870 0.255 0.000 1.138 189 L CA 0.051 55.005 54.840 0.190 0.000 0.832 189 L CB 0.819 43.016 42.059 0.230 0.000 1.124 189 L HN 0.615 nan 8.230 nan 0.000 0.454 190 E N 0.911 121.259 120.200 0.247 0.000 2.413 190 E HA 0.093 4.443 4.350 -0.001 0.000 0.203 190 E C -0.016 176.817 176.600 0.389 0.000 0.957 190 E CA 0.284 56.835 56.400 0.250 0.000 0.950 190 E CB 1.031 30.910 29.700 0.300 0.000 0.957 190 E HN 0.686 nan 8.360 nan 0.000 0.497 191 S N 0.094 116.021 115.700 0.378 0.000 2.550 191 S HA 0.704 5.174 4.470 -0.001 0.000 0.270 191 S C -0.975 173.737 174.600 0.186 0.000 1.145 191 S CA -0.930 57.481 58.200 0.351 0.000 0.852 191 S CB 1.711 65.061 63.200 0.250 0.000 1.119 191 S HN -0.025 nan 8.310 nan 0.000 0.465 192 L N 0.971 122.262 121.223 0.113 0.000 2.424 192 L HA 0.728 5.067 4.340 -0.001 0.000 0.258 192 L C -0.623 176.187 176.870 -0.100 0.000 0.995 192 L CA -0.395 54.376 54.840 -0.114 0.000 0.821 192 L CB 2.077 43.942 42.059 -0.324 0.000 1.383 192 L HN 0.976 nan 8.230 nan 0.000 0.410 193 E N 1.115 121.148 120.200 -0.278 0.000 2.272 193 E HA 0.572 4.922 4.350 -0.001 0.000 0.269 193 E C -1.791 174.518 176.600 -0.484 0.000 0.877 193 E CA -0.578 55.721 56.400 -0.168 0.000 0.755 193 E CB 1.360 31.067 29.700 0.012 0.000 1.192 193 E HN 0.381 nan 8.360 nan 0.000 0.422 194 F N 3.561 123.507 119.950 -0.008 0.000 2.415 194 F HA 0.389 4.916 4.527 -0.001 0.000 0.348 194 F C -0.510 175.413 175.800 0.205 0.000 1.119 194 F CA -0.606 57.269 58.000 -0.208 0.000 1.069 194 F CB 0.804 39.396 39.000 -0.681 0.000 1.124 194 F HN 0.423 nan 8.300 nan 0.000 0.472 195 W N 4.054 125.483 121.300 0.215 0.000 2.475 195 W HA 0.688 5.348 4.660 -0.000 0.000 0.320 195 W C -0.444 176.263 176.519 0.313 0.000 1.022 195 W CA -0.740 56.761 57.345 0.260 0.000 1.240 195 W CB 1.577 31.091 29.460 0.090 0.000 1.328 195 W HN 0.641 nan 8.180 nan 0.000 0.439 196 G N 3.276 112.124 108.800 0.080 0.000 2.454 196 G HA2 0.072 4.032 3.960 -0.001 0.000 0.329 196 G HA3 0.072 4.032 3.960 -0.001 0.000 0.329 196 G C 0.038 174.547 174.900 -0.651 0.000 1.177 196 G CA -0.639 44.425 45.100 -0.060 0.000 0.951 196 G HN 0.593 nan 8.290 nan 0.000 0.485 197 N N -0.100 118.440 118.700 -0.267 0.000 2.289 197 N HA 0.090 4.830 4.740 -0.001 0.000 0.184 197 N C 1.560 177.039 175.510 -0.051 0.000 1.016 197 N CA 1.920 54.873 53.050 -0.161 0.000 0.872 197 N CB -0.184 38.387 38.487 0.140 0.000 0.973 197 N HN 1.261 nan 8.380 nan 0.000 0.433 198 G N -0.739 107.994 108.800 -0.112 0.000 2.645 198 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.246 198 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.246 198 G C -1.046 173.816 174.900 -0.064 0.000 1.322 198 G CA 0.055 45.074 45.100 -0.134 0.000 0.898 198 G HN 0.469 nan 8.290 nan 0.000 0.573 199 Q N 0.206 119.957 119.800 -0.081 0.000 2.365 199 Q HA 0.622 4.962 4.340 -0.001 0.000 0.269 199 Q C 0.317 176.276 176.000 -0.068 0.000 1.061 199 Q CA 0.051 55.825 55.803 -0.048 0.000 0.816 199 Q CB 1.539 30.258 28.738 -0.031 0.000 1.325 199 Q HN 0.811 nan 8.270 nan 0.000 0.446 200 E N 1.541 121.713 120.200 -0.046 0.000 2.586 200 E HA -0.368 3.982 4.350 -0.001 0.000 0.259 200 E C -0.410 176.128 176.600 -0.103 0.000 1.107 200 E CA 0.631 56.999 56.400 -0.053 0.000 0.754 200 E CB -1.008 28.665 29.700 -0.046 0.000 1.335 200 E HN 0.677 nan 8.360 nan 0.000 0.411 201 R N -1.821 118.593 120.500 -0.143 0.000 3.994 201 R HA -0.210 4.129 4.340 -0.001 0.000 0.403 201 R C 0.295 176.233 176.300 -0.602 0.000 1.126 201 R CA 1.146 57.039 56.100 -0.345 0.000 1.143 201 R CB -1.587 28.601 30.300 -0.187 0.000 1.695 201 R HN 0.425 nan 8.270 nan 0.000 0.555 202 L N 3.681 124.696 121.223 -0.347 0.000 2.382 202 L HA 0.083 4.423 4.340 -0.001 0.000 0.259 202 L C 0.328 176.990 176.870 -0.347 0.000 1.291 202 L CA -0.255 54.407 54.840 -0.297 0.000 1.176 202 L CB -0.070 41.899 42.059 -0.150 0.000 1.373 202 L HN 0.050 nan 8.230 nan 0.000 0.426 203 H N 2.851 121.785 119.070 -0.226 0.000 2.928 203 H HA 0.042 4.598 4.556 -0.000 0.000 0.338 203 H C -0.167 174.827 175.328 -0.557 0.000 1.047 203 H CA 0.131 55.882 56.048 -0.495 0.000 1.435 203 H CB 0.405 29.826 29.762 -0.569 0.000 1.428 203 H HN 0.500 nan 8.280 nan 0.000 0.590 204 E N 3.484 123.321 120.200 -0.604 0.000 2.089 204 E HA 0.234 4.584 4.350 -0.001 0.000 0.284 204 E C -0.013 176.402 176.600 -0.310 0.000 1.023 204 E CA -0.374 55.523 56.400 -0.840 0.000 0.819 204 E CB 0.793 29.790 29.700 -1.171 0.000 1.076 204 E HN 0.338 nan 8.360 nan 0.000 0.396 205 R N 3.134 123.620 120.500 -0.023 0.000 2.320 205 R HA 0.310 4.649 4.340 -0.001 0.000 0.319 205 R C -1.016 175.508 176.300 0.373 0.000 0.969 205 R CA -0.938 55.298 56.100 0.228 0.000 0.857 205 R CB 0.948 31.362 30.300 0.189 0.000 1.160 205 R HN 0.276 nan 8.270 nan 0.000 0.491 206 L N 3.587 125.086 121.223 0.460 0.000 2.276 206 L HA 0.433 4.773 4.340 -0.001 0.000 0.286 206 L C -0.650 176.355 176.870 0.225 0.000 1.024 206 L CA -0.561 54.480 54.840 0.334 0.000 0.826 206 L CB 0.818 43.184 42.059 0.511 0.000 1.211 206 L HN 0.378 nan 8.230 nan 0.000 0.422 207 R N 4.108 124.626 120.500 0.029 0.000 2.445 207 R HA 0.547 4.887 4.340 -0.001 0.000 0.308 207 R C -1.947 174.304 176.300 -0.081 0.000 0.961 207 R CA -0.276 55.849 56.100 0.042 0.000 0.862 207 R CB 0.732 31.063 30.300 0.051 0.000 1.144 207 R HN 0.535 nan 8.270 nan 0.000 0.447 208 Y N 1.456 121.823 120.300 0.111 0.000 2.485 208 Y HA 0.459 5.008 4.550 -0.000 0.000 0.345 208 Y C -0.581 175.500 175.900 0.301 0.000 0.998 208 Y CA -0.544 57.659 58.100 0.172 0.000 1.059 208 Y CB 2.573 41.044 38.460 0.020 0.000 1.234 208 Y HN 0.636 nan 8.280 nan 0.000 0.461 209 D N 0.655 121.411 120.400 0.593 0.000 2.990 209 D HA 0.318 4.958 4.640 -0.001 0.000 0.227 209 D C -1.012 175.510 176.300 0.370 0.000 1.249 209 D CA -0.912 53.352 54.000 0.441 0.000 0.891 209 D CB 1.489 42.421 40.800 0.220 0.000 1.647 209 D HN 0.256 nan 8.370 nan 0.000 0.530 210 R N 1.418 121.938 120.500 0.032 0.000 2.570 210 R HA 0.346 4.685 4.340 -0.001 0.000 0.277 210 R C -0.253 175.921 176.300 -0.209 0.000 1.039 210 R CA 0.460 56.267 56.100 -0.489 0.000 1.065 210 R CB 0.675 30.601 30.300 -0.623 0.000 0.964 210 R HN 0.363 nan 8.270 nan 0.000 0.428 211 S N 0.609 116.168 115.700 -0.236 0.000 2.786 211 S HA 0.119 4.589 4.470 -0.001 0.000 0.307 211 S C 0.368 174.886 174.600 -0.137 0.000 1.121 211 S CA -0.897 57.235 58.200 -0.113 0.000 0.975 211 S CB 1.213 64.384 63.200 -0.048 0.000 1.220 211 S HN 0.577 nan 8.310 nan 0.000 0.550 212 D N 1.505 121.859 120.400 -0.077 0.000 2.117 212 D HA -0.011 4.628 4.640 -0.001 0.000 0.197 212 D C 0.876 177.129 176.300 -0.079 0.000 0.987 212 D CA 1.336 55.296 54.000 -0.067 0.000 0.829 212 D CB -0.093 40.685 40.800 -0.037 0.000 0.961 212 D HN 0.637 nan 8.370 nan 0.000 0.460 213 T N -2.907 111.607 114.554 -0.067 0.000 2.893 213 T HA 0.582 4.932 4.350 -0.001 0.000 0.293 213 T C 0.647 175.303 174.700 -0.074 0.000 1.027 213 T CA -0.241 61.814 62.100 -0.075 0.000 0.988 213 T CB 2.753 71.601 68.868 -0.033 0.000 1.043 213 T HN 0.266 nan 8.240 nan 0.000 0.461 214 G N 1.495 110.224 108.800 -0.117 0.000 2.512 214 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.254 214 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.254 214 G C -1.156 173.587 174.900 -0.261 0.000 1.199 214 G CA 0.027 45.098 45.100 -0.049 0.000 0.941 214 G HN 1.014 nan 8.290 nan 0.000 0.569 215 W N 0.385 121.734 121.300 0.082 0.000 3.138 215 W HA 0.614 5.274 4.660 -0.001 0.000 0.331 215 W C -0.247 176.346 176.519 0.124 0.000 1.166 215 W CA -0.771 56.652 57.345 0.130 0.000 1.212 215 W CB 1.416 31.000 29.460 0.207 0.000 1.399 215 W HN 0.732 nan 8.180 nan 0.000 0.514 216 N N 0.704 119.609 118.700 0.342 0.000 2.487 216 N HA 0.701 5.441 4.740 -0.001 0.000 0.292 216 N C -1.285 174.336 175.510 0.186 0.000 1.108 216 N CA -0.594 52.580 53.050 0.207 0.000 0.956 216 N CB 1.649 40.210 38.487 0.122 0.000 1.176 216 N HN 0.050 nan 8.380 nan 0.000 0.484 217 V N 0.710 120.637 119.914 0.021 0.000 2.789 217 V HA 0.664 4.784 4.120 -0.001 0.000 0.311 217 V C -0.272 175.719 176.094 -0.171 0.000 1.073 217 V CA -0.907 61.256 62.300 -0.228 0.000 0.921 217 V CB 1.651 33.255 31.823 -0.364 0.000 1.009 217 V HN 0.837 nan 8.190 nan 0.000 0.426 218 R N 2.299 122.681 120.500 -0.196 0.000 2.752 218 R HA 0.741 5.081 4.340 -0.001 0.000 0.271 218 R C -1.272 174.954 176.300 -0.123 0.000 1.026 218 R CA -1.195 54.827 56.100 -0.131 0.000 0.901 218 R CB 2.001 32.264 30.300 -0.060 0.000 1.243 218 R HN 0.581 nan 8.270 nan 0.000 0.463 219 R N 0.857 121.296 120.500 -0.102 0.000 2.486 219 R HA 0.509 4.848 4.340 -0.001 0.000 0.286 219 R C -0.494 175.828 176.300 0.036 0.000 0.999 219 R CA -0.752 55.331 56.100 -0.027 0.000 0.993 219 R CB 1.004 31.239 30.300 -0.108 0.000 1.084 219 R HN 0.366 nan 8.270 nan 0.000 0.487 220 L N 1.984 123.270 121.223 0.105 0.000 2.346 220 L HA 0.335 4.675 4.340 -0.001 0.000 0.274 220 L C 0.128 177.059 176.870 0.102 0.000 1.007 220 L CA -1.006 53.891 54.840 0.094 0.000 0.818 220 L CB 1.984 44.110 42.059 0.110 0.000 1.284 220 L HN 0.426 nan 8.230 nan 0.000 0.424 221 Q N 3.204 123.050 119.800 0.076 0.000 2.330 221 Q HA 0.167 4.507 4.340 -0.001 0.000 0.279 221 Q C -1.976 174.082 176.000 0.096 0.000 1.024 221 Q CA -1.494 54.350 55.803 0.068 0.000 0.900 221 Q CB 0.355 29.122 28.738 0.048 0.000 1.221 221 Q HN 0.335 nan 8.270 nan 0.000 0.396 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.196 63.100 0.160 0.000 0.800 222 P CB 0.000 31.735 31.700 0.059 0.000 0.726