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 1xx5_1_A DATA FIRST_RESID 6 DATA SEQUENCE SESTRRKKKQ KEIVDLHNSL RRRVSPTASN MLKMEWYPEA ASNAERWANT DATA SEQUENCE cSLNHSPDNL RVLEGIQcGE SIYMSSNART WTEIIHLWHD EYKNFVYGVG DATA SEQUENCE ANPPGSVTGH YTQIVWYQTY RAGcAVSYcP SSAWSYFYVc QYcPSGNFQG DATA SEQUENCE KTATPYKLGP PcGDcPSAcD NGLcTNPcTI YNKLTNcDSL LKQSScQDDW DATA SEQUENCE IKSNcPAScF cRNKII 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.652 174.600 0.087 0.000 1.055 6 S CA 0.000 58.225 58.200 0.041 0.000 1.107 6 S CB 0.000 63.210 63.200 0.016 0.000 0.593 7 E N 2.173 122.447 120.200 0.123 0.000 2.538 7 E HA 0.333 4.683 4.350 -0.000 0.000 0.207 7 E C 0.126 176.948 176.600 0.369 0.000 1.002 7 E CA 0.080 56.634 56.400 0.258 0.000 0.952 7 E CB 1.164 30.959 29.700 0.158 0.000 1.031 7 E HN 0.504 nan 8.360 nan 0.000 0.476 8 S N 1.423 117.250 115.700 0.212 0.000 2.525 8 S HA 0.011 4.481 4.470 -0.000 0.000 0.285 8 S C 1.306 175.997 174.600 0.152 0.000 1.283 8 S CA 0.126 58.440 58.200 0.190 0.000 1.072 8 S CB 0.483 63.748 63.200 0.108 0.000 0.867 8 S HN 0.257 nan 8.310 nan 0.000 0.492 9 T N 3.519 118.171 114.554 0.163 0.000 3.284 9 T HA 0.170 4.520 4.350 -0.000 0.000 0.252 9 T C 1.373 176.049 174.700 -0.040 0.000 1.144 9 T CA -0.171 61.934 62.100 0.008 0.000 1.021 9 T CB -0.146 68.786 68.868 0.106 0.000 0.984 9 T HN 0.533 nan 8.240 nan 0.000 0.545 10 R N 1.046 121.551 120.500 0.008 0.000 2.193 10 R HA 0.192 4.531 4.340 -0.000 0.000 0.213 10 R C 0.866 177.125 176.300 -0.069 0.000 1.055 10 R CA 0.228 56.325 56.100 -0.005 0.000 0.995 10 R CB -0.095 30.220 30.300 0.025 0.000 0.893 10 R HN 0.449 nan 8.270 nan 0.000 0.459 11 R N 1.903 122.353 120.500 -0.084 0.000 2.267 11 R HA 0.094 4.434 4.340 -0.000 0.000 0.319 11 R C 1.023 177.206 176.300 -0.196 0.000 1.067 11 R CA -0.270 55.768 56.100 -0.104 0.000 0.936 11 R CB 0.761 31.024 30.300 -0.061 0.000 1.006 11 R HN -0.163 nan 8.270 nan 0.000 0.452 12 K N 2.508 122.798 120.400 -0.183 0.000 2.218 12 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 12 K C 1.584 178.053 176.600 -0.219 0.000 1.046 12 K CA 1.379 57.525 56.287 -0.235 0.000 0.933 12 K CB 0.038 32.447 32.500 -0.151 0.000 0.728 12 K HN 0.482 nan 8.250 nan 0.000 0.454 13 K N 1.152 121.464 120.400 -0.148 0.000 2.097 13 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 13 K C 2.024 178.549 176.600 -0.125 0.000 1.050 13 K CA 1.326 57.548 56.287 -0.109 0.000 0.938 13 K CB 0.073 32.536 32.500 -0.062 0.000 0.718 13 K HN -0.187 nan 8.250 nan 0.000 0.442 14 K N 1.074 121.382 120.400 -0.153 0.000 2.167 14 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 14 K C 1.909 178.318 176.600 -0.318 0.000 1.052 14 K CA 1.296 57.493 56.287 -0.149 0.000 0.956 14 K CB 0.103 32.557 32.500 -0.076 0.000 0.735 14 K HN 0.222 nan 8.250 nan 0.000 0.451 15 Q N -0.129 119.350 119.800 -0.535 0.000 2.084 15 Q HA -0.178 4.161 4.340 -0.000 0.000 0.202 15 Q C 1.881 177.627 176.000 -0.423 0.000 0.978 15 Q CA 1.688 56.949 55.803 -0.904 0.000 0.844 15 Q CB -0.167 27.710 28.738 -1.435 0.000 0.898 15 Q HN 0.082 nan 8.270 nan 0.000 0.426 16 K N 1.479 121.713 120.400 -0.277 0.000 2.032 16 K HA -0.234 4.085 4.320 -0.000 0.000 0.209 16 K C 1.832 178.397 176.600 -0.057 0.000 1.048 16 K CA 1.799 58.012 56.287 -0.123 0.000 0.927 16 K CB -0.167 32.275 32.500 -0.097 0.000 0.712 16 K HN 0.219 nan 8.250 nan 0.000 0.441 17 E N 0.134 120.297 120.200 -0.062 0.000 2.058 17 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 17 E C 1.974 178.595 176.600 0.036 0.000 0.997 17 E CA 1.805 58.203 56.400 -0.004 0.000 0.801 17 E CB -0.181 29.526 29.700 0.011 0.000 0.746 17 E HN 0.425 nan 8.360 nan 0.000 0.450 18 I N 0.471 121.046 120.570 0.009 0.000 2.142 18 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 18 I C 2.488 178.762 176.117 0.262 0.000 1.078 18 I CA 0.917 62.286 61.300 0.115 0.000 1.343 18 I CB -0.258 37.736 38.000 -0.009 0.000 1.046 18 I HN 0.081 nan 8.210 nan 0.000 0.405 19 V N 0.686 120.704 119.914 0.174 0.000 2.358 19 V HA -0.270 3.849 4.120 -0.000 0.000 0.246 19 V C 2.058 178.253 176.094 0.168 0.000 1.047 19 V CA 1.899 64.309 62.300 0.185 0.000 1.035 19 V CB -0.688 31.228 31.823 0.156 0.000 0.658 19 V HN 0.396 nan 8.190 nan 0.000 0.452 20 D N -0.103 120.361 120.400 0.106 0.000 2.144 20 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 20 D C 1.966 178.312 176.300 0.078 0.000 0.984 20 D CA 1.066 55.112 54.000 0.077 0.000 0.834 20 D CB -0.177 40.649 40.800 0.043 0.000 0.955 20 D HN 0.340 nan 8.370 nan 0.000 0.465 21 L N 0.384 121.656 121.223 0.082 0.000 2.056 21 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 21 L C 1.972 178.845 176.870 0.005 0.000 1.078 21 L CA 1.837 56.683 54.840 0.010 0.000 0.749 21 L CB -0.632 41.403 42.059 -0.039 0.000 0.901 21 L HN 0.001 nan 8.230 nan 0.000 0.433 22 H N -0.479 118.629 119.070 0.063 0.000 2.321 22 H HA -0.084 4.472 4.556 -0.001 0.000 0.300 22 H C 2.061 177.435 175.328 0.076 0.000 1.087 22 H CA 1.941 58.051 56.048 0.104 0.000 1.319 22 H CB -0.074 29.790 29.762 0.171 0.000 1.379 22 H HN 0.359 nan 8.280 nan 0.000 0.501 23 N N -0.446 118.371 118.700 0.194 0.000 2.244 23 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 23 N C 2.052 177.599 175.510 0.062 0.000 1.016 23 N CA 1.115 54.235 53.050 0.117 0.000 0.866 23 N CB -0.332 38.214 38.487 0.098 0.000 0.980 23 N HN 0.240 nan 8.380 nan 0.000 0.430 24 S N 0.787 116.511 115.700 0.040 0.000 2.368 24 S HA 0.031 4.501 4.470 -0.000 0.000 0.225 24 S C 1.996 176.588 174.600 -0.012 0.000 1.030 24 S CA 0.600 58.805 58.200 0.008 0.000 0.999 24 S CB -0.156 63.042 63.200 -0.004 0.000 0.844 24 S HN 0.212 nan 8.310 nan 0.000 0.459 25 L N 0.572 121.773 121.223 -0.037 0.000 2.093 25 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 25 L C 2.892 179.793 176.870 0.051 0.000 1.085 25 L CA 1.225 56.032 54.840 -0.055 0.000 0.755 25 L CB -0.439 41.534 42.059 -0.144 0.000 0.904 25 L HN 0.246 nan 8.230 nan 0.000 0.435 26 R N -0.229 120.307 120.500 0.060 0.000 2.148 26 R HA -0.079 4.261 4.340 -0.000 0.000 0.227 26 R C 2.304 178.595 176.300 -0.016 0.000 1.103 26 R CA 0.898 57.022 56.100 0.039 0.000 0.983 26 R CB -0.140 30.199 30.300 0.065 0.000 0.874 26 R HN 0.318 nan 8.270 nan 0.000 0.451 27 R N -0.051 120.447 120.500 -0.004 0.000 2.236 27 R HA 0.024 4.364 4.340 -0.000 0.000 0.208 27 R C 1.289 177.573 176.300 -0.027 0.000 1.036 27 R CA 0.736 56.823 56.100 -0.022 0.000 1.001 27 R CB 0.183 30.479 30.300 -0.007 0.000 0.896 27 R HN 0.085 nan 8.270 nan 0.000 0.464 28 R N 0.574 121.068 120.500 -0.010 0.000 2.468 28 R HA 0.091 4.431 4.340 -0.000 0.000 0.280 28 R C 0.281 176.592 176.300 0.018 0.000 0.963 28 R CA -0.187 55.911 56.100 -0.002 0.000 1.083 28 R CB 0.737 31.036 30.300 -0.003 0.000 1.200 28 R HN -0.011 nan 8.270 nan 0.000 0.541 29 V N -1.218 118.706 119.914 0.016 0.000 3.032 29 V HA 0.175 4.294 4.120 -0.000 0.000 0.307 29 V C 0.231 176.362 176.094 0.062 0.000 1.097 29 V CA -0.314 62.033 62.300 0.078 0.000 1.191 29 V CB 1.558 33.370 31.823 -0.019 0.000 0.964 29 V HN 0.032 nan 8.190 nan 0.000 0.494 30 S N 4.572 120.363 115.700 0.152 0.000 2.672 30 S HA 0.644 5.114 4.470 -0.000 0.000 0.291 30 S C -2.043 172.675 174.600 0.197 0.000 1.145 30 S CA -1.012 57.259 58.200 0.118 0.000 1.013 30 S CB 1.284 64.527 63.200 0.071 0.000 1.017 30 S HN 1.078 nan 8.310 nan 0.000 0.487 31 P HA 0.170 nan 4.420 nan 0.000 0.271 31 P C -0.129 177.187 177.300 0.027 0.000 1.233 31 P CA -0.229 62.879 63.100 0.014 0.000 0.789 31 P CB -0.010 31.611 31.700 -0.132 0.000 0.951 32 T N -1.862 112.671 114.554 -0.035 0.000 2.919 32 T HA 0.492 4.842 4.350 -0.000 0.000 0.302 32 T C 0.237 174.862 174.700 -0.124 0.000 1.031 32 T CA -0.738 61.308 62.100 -0.090 0.000 1.127 32 T CB 0.418 69.247 68.868 -0.065 0.000 0.952 32 T HN 0.587 nan 8.240 nan 0.000 0.540 33 A N 2.092 124.751 122.820 -0.268 0.000 2.312 33 A HA 0.613 4.933 4.320 -0.000 0.000 0.326 33 A C 1.147 178.657 177.584 -0.123 0.000 1.172 33 A CA -0.422 51.461 52.037 -0.257 0.000 0.821 33 A CB 1.012 19.641 19.000 -0.618 0.000 1.166 33 A HN 1.148 nan 8.150 nan 0.000 0.493 34 S N 0.430 116.094 115.700 -0.060 0.000 2.511 34 S HA 0.001 4.470 4.470 -0.000 0.000 0.214 34 S C 0.497 175.073 174.600 -0.040 0.000 0.997 34 S CA 0.428 58.600 58.200 -0.047 0.000 0.908 34 S CB -0.136 63.042 63.200 -0.036 0.000 0.803 34 S HN 0.861 nan 8.310 nan 0.000 0.504 35 N N 0.423 119.102 118.700 -0.036 0.000 2.451 35 N HA 0.271 5.011 4.740 -0.000 0.000 0.271 35 N C -0.528 175.033 175.510 0.084 0.000 1.410 35 N CA -0.459 52.592 53.050 0.001 0.000 0.884 35 N CB -0.176 38.276 38.487 -0.058 0.000 1.332 35 N HN 0.278 nan 8.380 nan 0.000 0.498 36 M N 1.673 121.287 119.600 0.024 0.000 2.292 36 M HA 0.292 4.771 4.480 -0.000 0.000 0.342 36 M C -0.621 175.715 176.300 0.059 0.000 1.538 36 M CA -0.289 55.035 55.300 0.039 0.000 1.163 36 M CB 0.084 32.641 32.600 -0.072 0.000 1.823 36 M HN 0.152 nan 8.290 nan 0.000 0.462 37 L N 4.282 125.565 121.223 0.101 0.000 2.452 37 L HA 0.217 4.557 4.340 -0.000 0.000 0.267 37 L C 0.526 177.449 176.870 0.088 0.000 1.188 37 L CA -0.172 54.716 54.840 0.079 0.000 0.821 37 L CB 0.438 42.555 42.059 0.097 0.000 1.102 37 L HN 0.604 nan 8.230 nan 0.000 0.470 38 K N 2.542 122.985 120.400 0.072 0.000 2.276 38 K HA 0.269 4.589 4.320 -0.000 0.000 0.283 38 K C -0.429 176.255 176.600 0.139 0.000 1.044 38 K CA -0.611 55.728 56.287 0.086 0.000 0.944 38 K CB 1.044 33.579 32.500 0.058 0.000 1.012 38 K HN 0.408 nan 8.250 nan 0.000 0.472 39 M N 3.942 123.624 119.600 0.137 0.000 2.235 39 M HA 0.105 4.585 4.480 -0.000 0.000 0.351 39 M C -0.754 175.620 176.300 0.125 0.000 1.178 39 M CA 0.512 55.893 55.300 0.135 0.000 1.143 39 M CB 0.804 33.476 32.600 0.120 0.000 1.530 39 M HN 0.654 nan 8.290 nan 0.000 0.461 40 E N 3.506 123.773 120.200 0.111 0.000 2.393 40 E HA 0.218 4.567 4.350 -0.000 0.000 0.273 40 E C -1.526 175.152 176.600 0.130 0.000 0.918 40 E CA -0.996 55.484 56.400 0.134 0.000 0.773 40 E CB 0.897 30.685 29.700 0.147 0.000 1.275 40 E HN 0.793 nan 8.360 nan 0.000 0.451 41 W N 2.727 124.022 121.300 -0.009 0.000 2.190 41 W HA 0.181 4.842 4.660 0.002 0.000 0.330 41 W C -1.443 175.116 176.519 0.067 0.000 1.299 41 W CA -0.104 57.230 57.345 -0.017 0.000 1.215 41 W CB 0.972 30.413 29.460 -0.031 0.000 1.147 41 W HN 0.592 nan 8.180 nan 0.000 0.563 42 Y N 8.467 128.341 120.300 -0.709 0.000 2.349 42 Y HA 0.277 4.827 4.550 -0.001 0.000 0.324 42 Y C -1.905 173.652 175.900 -0.571 0.000 1.005 42 Y CA -3.238 54.575 58.100 -0.479 0.000 1.240 42 Y CB 1.104 39.304 38.460 -0.434 0.000 1.117 42 Y HN 0.168 nan 8.280 nan 0.000 0.463 43 P HA -0.188 nan 4.420 nan 0.000 0.215 43 P C 0.998 178.040 177.300 -0.430 0.000 1.157 43 P CA 1.951 64.916 63.100 -0.224 0.000 0.874 43 P CB 0.620 32.299 31.700 -0.035 0.000 0.790 44 E N -0.540 119.213 120.200 -0.744 0.000 2.058 44 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 44 E C 2.125 178.329 176.600 -0.660 0.000 0.997 44 E CA 1.743 57.703 56.400 -0.733 0.000 0.801 44 E CB -1.261 27.846 29.700 -0.988 0.000 0.746 44 E HN 0.169 nan 8.360 nan 0.000 0.450 45 A N 0.645 122.943 122.820 -0.869 0.000 1.929 45 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 45 A C 2.334 179.674 177.584 -0.408 0.000 1.176 45 A CA 1.643 53.385 52.037 -0.492 0.000 0.628 45 A CB -0.710 18.070 19.000 -0.367 0.000 0.816 45 A HN 0.272 nan 8.150 nan 0.000 0.444 46 A N -0.430 122.096 122.820 -0.490 0.000 1.902 46 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 46 A C 2.443 179.958 177.584 -0.115 0.000 1.181 46 A CA 2.099 53.959 52.037 -0.296 0.000 0.623 46 A CB -0.834 18.080 19.000 -0.143 0.000 0.818 46 A HN 0.437 nan 8.150 nan 0.000 0.443 47 S N -0.114 115.505 115.700 -0.135 0.000 2.368 47 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 47 S C 1.974 176.545 174.600 -0.049 0.000 1.029 47 S CA 1.490 59.650 58.200 -0.068 0.000 0.988 47 S CB -0.452 62.697 63.200 -0.085 0.000 0.838 47 S HN 0.737 nan 8.310 nan 0.000 0.462 48 N N 1.431 120.073 118.700 -0.095 0.000 2.244 48 N HA 0.033 4.773 4.740 -0.000 0.000 0.183 48 N C 1.571 177.097 175.510 0.027 0.000 1.016 48 N CA 1.159 54.184 53.050 -0.041 0.000 0.866 48 N CB -0.316 38.116 38.487 -0.092 0.000 0.980 48 N HN 0.347 nan 8.380 nan 0.000 0.430 49 A N 0.360 123.171 122.820 -0.014 0.000 1.898 49 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 49 A C 2.068 179.715 177.584 0.105 0.000 1.181 49 A CA 1.517 53.584 52.037 0.050 0.000 0.620 49 A CB -0.682 18.308 19.000 -0.017 0.000 0.819 49 A HN 0.548 nan 8.150 nan 0.000 0.442 50 E N -0.222 120.022 120.200 0.072 0.000 2.150 50 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 50 E C 2.210 178.862 176.600 0.086 0.000 0.985 50 E CA 1.044 57.494 56.400 0.084 0.000 0.814 50 E CB -0.160 29.584 29.700 0.074 0.000 0.752 50 E HN 0.592 nan 8.360 nan 0.000 0.466 51 R N 0.006 120.564 120.500 0.098 0.000 2.075 51 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 51 R C 2.245 178.644 176.300 0.165 0.000 1.126 51 R CA 1.548 57.714 56.100 0.111 0.000 0.963 51 R CB -0.484 29.884 30.300 0.112 0.000 0.858 51 R HN 0.464 nan 8.270 nan 0.000 0.435 52 W N 0.901 122.219 121.300 0.031 0.000 2.418 52 W HA -0.110 4.550 4.660 -0.001 0.000 0.292 52 W C 1.724 178.321 176.519 0.130 0.000 1.213 52 W CA 1.280 58.669 57.345 0.073 0.000 1.283 52 W CB -0.097 29.394 29.460 0.051 0.000 1.119 52 W HN 0.249 nan 8.180 nan 0.000 0.542 53 A N 1.100 123.934 122.820 0.023 0.000 1.933 53 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 53 A C 1.544 179.174 177.584 0.076 0.000 1.175 53 A CA 1.721 53.727 52.037 -0.052 0.000 0.628 53 A CB -1.125 17.839 19.000 -0.059 0.000 0.814 53 A HN 0.318 nan 8.150 nan 0.000 0.444 54 N N 0.122 118.833 118.700 0.018 0.000 2.609 54 N HA -0.090 4.649 4.740 -0.000 0.000 0.190 54 N C 1.542 177.010 175.510 -0.070 0.000 1.157 54 N CA 1.527 54.575 53.050 -0.004 0.000 0.918 54 N CB -0.416 38.075 38.487 0.007 0.000 0.978 54 N HN 0.767 nan 8.380 nan 0.000 0.448 55 T N -3.609 110.849 114.554 -0.160 0.000 3.054 55 T HA 0.003 4.353 4.350 -0.000 0.000 0.259 55 T C 1.178 175.728 174.700 -0.251 0.000 1.092 55 T CA 0.105 62.048 62.100 -0.263 0.000 1.121 55 T CB -0.409 68.131 68.868 -0.546 0.000 0.912 55 T HN 0.221 nan 8.240 nan 0.000 0.489 56 c N 2.581 121.074 118.600 -0.178 0.000 4.365 56 c HA -0.172 4.398 4.570 -0.000 0.000 0.299 56 c C 2.175 176.001 174.090 -0.440 0.000 1.409 56 c CA 0.592 56.766 56.329 -0.258 0.000 2.007 56 c CB -3.220 39.160 42.510 -0.217 0.000 1.264 56 c HN 0.892 nan 8.230 nan 0.000 0.777 57 S N -0.447 114.936 115.700 -0.529 0.000 2.436 57 S HA 0.102 4.571 4.470 -0.000 0.000 0.228 57 S C 1.008 175.335 174.600 -0.454 0.000 1.014 57 S CA 1.022 58.966 58.200 -0.427 0.000 0.950 57 S CB -0.295 62.656 63.200 -0.415 0.000 0.784 57 S HN 1.099 nan 8.310 nan 0.000 0.504 58 L N 0.627 121.232 121.223 -1.030 0.000 3.843 58 L HA -0.181 4.159 4.340 -0.000 0.000 0.411 58 L C -0.421 176.359 176.870 -0.150 0.000 1.205 58 L CA 0.186 54.521 54.840 -0.841 0.000 0.945 58 L CB -2.421 39.412 42.059 -0.377 0.000 1.929 58 L HN 0.463 nan 8.230 nan 0.000 0.934 59 N N -1.869 116.912 118.700 0.136 0.000 2.732 59 N HA 0.401 5.141 4.740 -0.000 0.000 0.259 59 N C -0.492 175.377 175.510 0.599 0.000 1.402 59 N CA -0.798 52.447 53.050 0.325 0.000 0.829 59 N CB 1.129 39.791 38.487 0.292 0.000 1.495 59 N HN 0.024 nan 8.380 nan 0.000 0.511 60 H N 0.322 119.634 119.070 0.405 0.000 2.771 60 H HA 0.135 4.690 4.556 -0.000 0.000 0.364 60 H C 0.394 175.752 175.328 0.049 0.000 1.133 60 H CA 0.457 56.645 56.048 0.233 0.000 1.423 60 H CB 0.763 30.578 29.762 0.088 0.000 1.425 60 H HN 0.516 nan 8.280 nan 0.000 0.606 61 S N 3.069 118.542 115.700 -0.378 0.000 2.616 61 S HA 0.406 4.875 4.470 -0.000 0.000 0.277 61 S C -2.618 171.713 174.600 -0.448 0.000 1.234 61 S CA -1.555 55.993 58.200 -1.087 0.000 1.028 61 S CB 1.575 63.630 63.200 -1.909 0.000 0.988 61 S HN 0.319 nan 8.310 nan 0.000 0.522 62 P HA 0.240 nan 4.420 nan 0.000 0.272 62 P C 0.143 177.325 177.300 -0.197 0.000 1.223 62 P CA -0.318 62.678 63.100 -0.174 0.000 0.784 62 P CB 0.386 32.028 31.700 -0.097 0.000 0.923 63 D N 1.374 121.684 120.400 -0.150 0.000 2.149 63 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 63 D C 1.285 177.509 176.300 -0.127 0.000 0.990 63 D CA 1.632 55.545 54.000 -0.145 0.000 0.839 63 D CB -0.696 40.033 40.800 -0.120 0.000 0.948 63 D HN 0.554 nan 8.370 nan 0.000 0.460 64 N N 0.277 118.917 118.700 -0.100 0.000 2.573 64 N HA -0.109 4.631 4.740 -0.000 0.000 0.187 64 N C 1.356 176.819 175.510 -0.079 0.000 1.107 64 N CA 0.474 53.478 53.050 -0.076 0.000 0.918 64 N CB -0.516 37.941 38.487 -0.050 0.000 0.966 64 N HN 0.213 nan 8.380 nan 0.000 0.448 65 L N -0.351 120.803 121.223 -0.116 0.000 2.628 65 L HA 0.238 4.578 4.340 -0.000 0.000 0.229 65 L C 0.544 177.340 176.870 -0.125 0.000 1.137 65 L CA -0.126 54.650 54.840 -0.108 0.000 0.909 65 L CB -0.044 41.932 42.059 -0.138 0.000 1.137 65 L HN 0.367 nan 8.230 nan 0.000 0.470 66 R N -0.902 119.517 120.500 -0.135 0.000 2.648 66 R HA 0.318 4.657 4.340 -0.000 0.000 0.341 66 R C -1.078 175.155 176.300 -0.111 0.000 1.154 66 R CA -0.324 55.699 56.100 -0.129 0.000 1.228 66 R CB -0.055 30.148 30.300 -0.163 0.000 1.311 66 R HN -0.127 nan 8.270 nan 0.000 0.659 67 V N 2.924 122.785 119.914 -0.089 0.000 2.304 67 V HA 0.334 4.454 4.120 -0.000 0.000 0.269 67 V C -0.016 176.044 176.094 -0.057 0.000 1.036 67 V CA -0.409 61.844 62.300 -0.078 0.000 0.840 67 V CB 1.124 32.907 31.823 -0.065 0.000 1.036 67 V HN 0.380 nan 8.190 nan 0.000 0.466 68 L N 4.248 125.444 121.223 -0.045 0.000 2.295 68 L HA 0.515 4.855 4.340 -0.000 0.000 0.285 68 L C 0.850 177.735 176.870 0.024 0.000 1.035 68 L CA -0.596 54.234 54.840 -0.018 0.000 0.806 68 L CB 1.101 43.156 42.059 -0.007 0.000 1.214 68 L HN 0.652 nan 8.230 nan 0.000 0.426 69 E N 2.623 122.836 120.200 0.022 0.000 2.294 69 E HA -0.308 4.042 4.350 -0.000 0.000 0.228 69 E C 1.084 177.700 176.600 0.027 0.000 1.253 69 E CA 0.518 56.941 56.400 0.038 0.000 0.716 69 E CB -1.216 28.539 29.700 0.091 0.000 1.184 69 E HN 1.179 nan 8.360 nan 0.000 0.374 70 G N -0.720 108.082 108.800 0.003 0.000 2.205 70 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.261 70 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.261 70 G C 0.240 175.125 174.900 -0.025 0.000 0.980 70 G CA 0.323 45.420 45.100 -0.005 0.000 0.632 70 G HN 0.337 nan 8.290 nan 0.000 0.533 71 I N 0.986 121.532 120.570 -0.041 0.000 2.354 71 I HA 0.413 4.582 4.170 -0.000 0.000 0.292 71 I C 0.561 176.592 176.117 -0.143 0.000 0.989 71 I CA -1.352 59.880 61.300 -0.113 0.000 1.188 71 I CB 1.428 39.347 38.000 -0.135 0.000 1.342 71 I HN 0.182 nan 8.210 nan 0.000 0.457 72 Q N 4.808 124.495 119.800 -0.188 0.000 2.271 72 Q HA 0.179 4.519 4.340 -0.000 0.000 0.273 72 Q C -1.042 174.831 176.000 -0.212 0.000 1.051 72 Q CA 0.317 56.011 55.803 -0.183 0.000 0.901 72 Q CB 0.540 29.163 28.738 -0.191 0.000 1.174 72 Q HN 0.691 nan 8.270 nan 0.000 0.385 73 c N 3.314 121.812 118.600 -0.171 0.000 2.470 73 c HA 0.938 5.507 4.570 -0.000 0.000 0.341 73 c C 0.897 174.892 174.090 -0.158 0.000 1.190 73 c CA -0.412 55.820 56.329 -0.162 0.000 1.904 73 c CB 1.154 43.594 42.510 -0.116 0.000 2.354 73 c HN 1.002 nan 8.230 nan 0.000 0.509 74 G N 0.187 108.908 108.800 -0.133 0.000 2.537 74 G HA2 0.631 4.591 3.960 -0.000 0.000 0.297 74 G HA3 0.631 4.591 3.960 -0.000 0.000 0.297 74 G C -1.220 173.670 174.900 -0.016 0.000 1.310 74 G CA -0.071 44.952 45.100 -0.128 0.000 1.027 74 G HN 0.844 nan 8.290 nan 0.000 0.505 75 E N -1.480 118.724 120.200 0.007 0.000 2.363 75 E HA 0.481 4.831 4.350 -0.000 0.000 0.281 75 E C -1.632 175.067 176.600 0.164 0.000 0.953 75 E CA -0.569 55.891 56.400 0.101 0.000 0.778 75 E CB 1.707 31.444 29.700 0.061 0.000 1.220 75 E HN 0.360 nan 8.360 nan 0.000 0.431 76 S N 3.467 119.244 115.700 0.129 0.000 2.538 76 S HA 0.640 5.110 4.470 -0.000 0.000 0.288 76 S C -0.544 174.124 174.600 0.113 0.000 1.108 76 S CA -0.711 57.466 58.200 -0.038 0.000 0.971 76 S CB 0.905 63.654 63.200 -0.751 0.000 1.041 76 S HN 0.504 nan 8.310 nan 0.000 0.483 77 I N 0.039 120.787 120.570 0.295 0.000 3.108 77 I HA 0.836 5.006 4.170 -0.000 0.000 0.312 77 I C -1.800 174.791 176.117 0.789 0.000 1.095 77 I CA -1.085 60.518 61.300 0.505 0.000 1.000 77 I CB 2.113 40.289 38.000 0.294 0.000 1.229 77 I HN 0.656 nan 8.210 nan 0.000 0.454 78 Y N 3.649 124.303 120.300 0.590 0.000 2.521 78 Y HA 0.625 5.175 4.550 -0.001 0.000 0.332 78 Y C -1.474 174.719 175.900 0.489 0.000 1.121 78 Y CA -1.016 57.338 58.100 0.423 0.000 1.037 78 Y CB 2.075 40.628 38.460 0.155 0.000 1.330 78 Y HN 0.754 nan 8.280 nan 0.000 0.452 79 M N 3.669 123.205 119.600 -0.107 0.000 2.446 79 M HA 0.805 5.285 4.480 -0.000 0.000 0.294 79 M C -1.584 174.714 176.300 -0.002 0.000 1.158 79 M CA -0.766 54.644 55.300 0.183 0.000 0.899 79 M CB 2.176 34.888 32.600 0.187 0.000 1.687 79 M HN 0.529 nan 8.290 nan 0.000 0.455 80 S N 0.294 116.203 115.700 0.348 0.000 2.533 80 S HA 0.397 4.866 4.470 -0.000 0.000 0.271 80 S C 0.172 175.075 174.600 0.504 0.000 1.143 80 S CA -0.110 58.297 58.200 0.344 0.000 0.891 80 S CB 2.451 65.887 63.200 0.393 0.000 1.105 80 S HN 0.884 nan 8.310 nan 0.000 0.468 81 S N 2.746 118.712 115.700 0.444 0.000 2.387 81 S HA 0.034 4.504 4.470 -0.000 0.000 0.226 81 S C 0.644 175.542 174.600 0.496 0.000 1.026 81 S CA 1.093 59.551 58.200 0.429 0.000 0.972 81 S CB -0.484 62.928 63.200 0.352 0.000 0.814 81 S HN 0.707 nan 8.310 nan 0.000 0.477 82 N N 0.891 119.800 118.700 0.348 0.000 2.419 82 N HA 0.540 5.280 4.740 -0.000 0.000 0.277 82 N C -0.551 174.965 175.510 0.010 0.000 1.006 82 N CA 0.077 53.241 53.050 0.190 0.000 0.923 82 N CB 1.358 39.902 38.487 0.095 0.000 1.140 82 N HN 0.333 nan 8.380 nan 0.000 0.488 83 A N 3.241 125.776 122.820 -0.474 0.000 2.555 83 A HA 0.316 4.636 4.320 -0.000 0.000 0.233 83 A C 0.062 177.493 177.584 -0.254 0.000 1.060 83 A CA 0.286 51.889 52.037 -0.723 0.000 0.759 83 A CB 0.167 18.583 19.000 -0.973 0.000 0.995 83 A HN 0.701 nan 8.150 nan 0.000 0.506 84 R N 0.036 120.439 120.500 -0.161 0.000 2.808 84 R HA 0.559 4.898 4.340 -0.000 0.000 0.272 84 R C -0.127 176.013 176.300 -0.267 0.000 0.995 84 R CA -0.184 55.777 56.100 -0.232 0.000 0.917 84 R CB 1.164 31.252 30.300 -0.354 0.000 1.217 84 R HN 0.906 nan 8.270 nan 0.000 0.471 85 T N -2.951 111.459 114.554 -0.241 0.000 2.874 85 T HA 0.210 4.560 4.350 -0.000 0.000 0.281 85 T C 1.003 175.542 174.700 -0.267 0.000 0.994 85 T CA -0.570 61.425 62.100 -0.175 0.000 1.015 85 T CB 0.809 69.641 68.868 -0.060 0.000 1.028 85 T HN 0.607 nan 8.240 nan 0.000 0.523 86 W N 0.921 122.175 121.300 -0.077 0.000 2.342 86 W HA -0.064 4.595 4.660 -0.001 0.000 0.297 86 W C 2.897 179.314 176.519 -0.170 0.000 1.213 86 W CA 1.298 58.575 57.345 -0.114 0.000 1.251 86 W CB -0.846 28.626 29.460 0.019 0.000 1.136 86 W HN 0.725 nan 8.180 nan 0.000 0.526 87 T N 0.123 114.744 114.554 0.111 0.000 2.720 87 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 87 T C 1.349 176.051 174.700 0.005 0.000 1.037 87 T CA 1.798 63.930 62.100 0.053 0.000 1.144 87 T CB -0.262 68.658 68.868 0.086 0.000 0.864 87 T HN 0.267 nan 8.240 nan 0.000 0.444 88 E N 0.325 120.469 120.200 -0.092 0.000 2.047 88 E HA -0.066 4.283 4.350 -0.000 0.000 0.191 88 E C 2.250 178.624 176.600 -0.376 0.000 0.987 88 E CA 0.761 57.057 56.400 -0.174 0.000 0.799 88 E CB -0.103 29.460 29.700 -0.227 0.000 0.752 88 E HN 0.316 nan 8.360 nan 0.000 0.449 89 I N 1.326 121.525 120.570 -0.618 0.000 2.099 89 I HA -0.280 3.889 4.170 -0.000 0.000 0.239 89 I C 2.511 178.065 176.117 -0.938 0.000 1.066 89 I CA 1.455 62.115 61.300 -1.068 0.000 1.324 89 I CB -1.048 36.158 38.000 -1.323 0.000 1.037 89 I HN 0.163 nan 8.210 nan 0.000 0.401 90 I N -0.056 120.195 120.570 -0.531 0.000 2.248 90 I HA -0.349 3.821 4.170 -0.000 0.000 0.248 90 I C 2.662 178.720 176.117 -0.098 0.000 1.107 90 I CA 1.333 62.511 61.300 -0.203 0.000 1.373 90 I CB -0.617 37.333 38.000 -0.084 0.000 1.055 90 I HN 0.317 nan 8.210 nan 0.000 0.418 91 H N 0.436 119.448 119.070 -0.097 0.000 2.389 91 H HA -0.027 4.529 4.556 -0.001 0.000 0.299 91 H C 2.398 177.750 175.328 0.040 0.000 1.081 91 H CA 1.240 57.295 56.048 0.011 0.000 1.345 91 H CB -0.074 29.667 29.762 -0.035 0.000 1.393 91 H HN 0.330 nan 8.280 nan 0.000 0.520 92 L N -0.773 120.425 121.223 -0.042 0.000 2.083 92 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 92 L C 2.502 179.436 176.870 0.107 0.000 1.083 92 L CA 0.767 55.555 54.840 -0.087 0.000 0.752 92 L CB -0.308 41.499 42.059 -0.419 0.000 0.899 92 L HN 0.317 nan 8.230 nan 0.000 0.433 93 W N -0.583 120.742 121.300 0.041 0.000 2.407 93 W HA -0.155 4.505 4.660 -0.001 0.000 0.305 93 W C 2.733 179.412 176.519 0.267 0.000 1.196 93 W CA 1.071 58.496 57.345 0.133 0.000 1.311 93 W CB -1.237 28.332 29.460 0.182 0.000 1.135 93 W HN 0.291 nan 8.180 nan 0.000 0.514 94 H N 0.769 120.103 119.070 0.441 0.000 2.387 94 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 94 H C 1.207 176.823 175.328 0.480 0.000 1.090 94 H CA 1.825 58.158 56.048 0.476 0.000 1.332 94 H CB -0.263 29.709 29.762 0.351 0.000 1.386 94 H HN -0.025 nan 8.280 nan 0.000 0.516 95 D N 0.937 121.586 120.400 0.414 0.000 2.280 95 D HA -0.155 4.485 4.640 -0.000 0.000 0.206 95 D C 1.815 178.034 176.300 -0.134 0.000 0.988 95 D CA 0.847 54.939 54.000 0.153 0.000 0.886 95 D CB -0.292 40.566 40.800 0.098 0.000 0.914 95 D HN 0.635 nan 8.370 nan 0.000 0.473 96 E N -0.361 119.857 120.200 0.029 0.000 2.331 96 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 96 E C 1.810 178.302 176.600 -0.180 0.000 1.008 96 E CA 0.435 56.830 56.400 -0.009 0.000 0.843 96 E CB -0.331 29.468 29.700 0.165 0.000 0.761 96 E HN 0.632 nan 8.360 nan 0.000 0.507 97 Y N 0.857 120.895 120.300 -0.436 0.000 2.315 97 Y HA -0.159 4.390 4.550 -0.001 0.000 0.288 97 Y C 1.489 177.267 175.900 -0.204 0.000 1.154 97 Y CA 0.936 58.601 58.100 -0.724 0.000 1.229 97 Y CB -0.385 37.356 38.460 -1.199 0.000 0.980 97 Y HN -0.182 nan 8.280 nan 0.000 0.540 98 K N 0.694 120.547 120.400 -0.912 0.000 2.360 98 K HA -0.131 4.189 4.320 -0.000 0.000 0.201 98 K C 0.287 176.788 176.600 -0.165 0.000 1.046 98 K CA 1.532 57.495 56.287 -0.540 0.000 0.940 98 K CB -0.368 31.801 32.500 -0.551 0.000 0.748 98 K HN 0.594 nan 8.250 nan 0.000 0.465 99 N N -0.217 118.433 118.700 -0.084 0.000 2.401 99 N HA 0.119 4.859 4.740 -0.000 0.000 0.264 99 N C -1.386 174.214 175.510 0.150 0.000 1.238 99 N CA -0.340 52.725 53.050 0.025 0.000 0.889 99 N CB 0.439 38.944 38.487 0.029 0.000 1.196 99 N HN -0.037 nan 8.380 nan 0.000 0.511 100 F N 0.835 120.769 119.950 -0.027 0.000 2.581 100 F HA 0.460 4.987 4.527 -0.000 0.000 0.311 100 F C -1.428 174.414 175.800 0.070 0.000 1.113 100 F CA -0.798 57.223 58.000 0.036 0.000 0.935 100 F CB 1.356 40.394 39.000 0.063 0.000 1.232 100 F HN -0.321 nan 8.300 nan 0.000 0.445 101 V N 6.822 126.330 119.914 -0.676 0.000 2.376 101 V HA 0.180 4.300 4.120 -0.000 0.000 0.287 101 V C -0.726 174.934 176.094 -0.724 0.000 1.015 101 V CA -0.970 61.063 62.300 -0.445 0.000 0.834 101 V CB 1.101 32.789 31.823 -0.224 0.000 1.001 101 V HN 0.733 nan 8.190 nan 0.000 0.428 102 Y N 4.343 124.360 120.300 -0.472 0.000 2.895 102 Y HA 0.276 4.826 4.550 -0.001 0.000 0.334 102 Y C 1.466 177.228 175.900 -0.231 0.000 1.261 102 Y CA 2.069 60.009 58.100 -0.266 0.000 1.560 102 Y CB 0.552 39.003 38.460 -0.015 0.000 1.253 102 Y HN 1.014 nan 8.280 nan 0.000 0.582 103 G N 2.781 111.089 108.800 -0.820 0.000 2.245 103 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 103 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 103 G C 0.536 175.268 174.900 -0.280 0.000 0.985 103 G CA 0.649 45.452 45.100 -0.494 0.000 0.625 103 G HN 0.744 nan 8.290 nan 0.000 0.536 104 V N -0.523 119.207 119.914 -0.307 0.000 2.911 104 V HA 0.654 4.774 4.120 -0.000 0.000 0.237 104 V C 1.854 177.822 176.094 -0.210 0.000 1.156 104 V CA 2.006 64.176 62.300 -0.216 0.000 1.180 104 V CB 0.068 31.779 31.823 -0.186 0.000 0.932 104 V HN 2.098 nan 8.190 nan 0.000 0.483 105 G N -0.042 108.548 108.800 -0.351 0.000 2.341 105 G HA2 0.256 4.216 3.960 -0.000 0.000 0.196 105 G HA3 0.256 4.216 3.960 -0.000 0.000 0.196 105 G C -0.135 174.712 174.900 -0.088 0.000 1.231 105 G CA -0.123 44.886 45.100 -0.151 0.000 1.155 105 G HN 1.060 nan 8.290 nan 0.000 0.529 106 A N -0.101 122.770 122.820 0.085 0.000 2.462 106 A HA 0.619 4.939 4.320 -0.000 0.000 0.243 106 A C 0.315 177.916 177.584 0.028 0.000 1.076 106 A CA 1.169 53.275 52.037 0.114 0.000 0.773 106 A CB 0.340 19.405 19.000 0.108 0.000 1.010 106 A HN 1.816 nan 8.150 nan 0.000 0.493 107 N N 1.715 120.436 118.700 0.034 0.000 2.599 107 N HA 0.390 5.129 4.740 -0.000 0.000 0.283 107 N C -2.956 172.563 175.510 0.014 0.000 1.160 107 N CA -1.098 51.955 53.050 0.004 0.000 0.869 107 N CB 2.054 40.526 38.487 -0.026 0.000 1.448 107 N HN 0.417 nan 8.380 nan 0.000 0.535 108 P HA 0.179 nan 4.420 nan 0.000 0.269 108 P C -2.065 175.247 177.300 0.019 0.000 1.217 108 P CA -0.852 62.255 63.100 0.011 0.000 0.783 108 P CB 0.474 32.181 31.700 0.011 0.000 0.898 109 P HA -0.125 nan 4.420 nan 0.000 0.225 109 P C 1.226 178.542 177.300 0.025 0.000 1.141 109 P CA 1.810 64.919 63.100 0.016 0.000 0.774 109 P CB -0.377 31.327 31.700 0.006 0.000 0.760 110 G N -2.484 106.333 108.800 0.028 0.000 3.062 110 G HA2 0.041 4.001 3.960 -0.000 0.000 0.228 110 G HA3 0.041 4.001 3.960 -0.000 0.000 0.228 110 G C 0.337 175.264 174.900 0.045 0.000 1.094 110 G CA 0.048 45.168 45.100 0.032 0.000 0.782 110 G HN 0.154 nan 8.290 nan 0.000 0.541 111 S N 0.205 115.937 115.700 0.053 0.000 2.572 111 S HA 0.314 4.784 4.470 -0.000 0.000 0.279 111 S C 0.251 174.905 174.600 0.090 0.000 1.341 111 S CA -0.311 57.930 58.200 0.068 0.000 1.043 111 S CB 1.986 65.227 63.200 0.068 0.000 0.887 111 S HN 0.034 nan 8.310 nan 0.000 0.516 112 V N 2.995 122.970 119.914 0.102 0.000 2.461 112 V HA 0.308 4.428 4.120 -0.000 0.000 0.275 112 V C 1.249 177.430 176.094 0.146 0.000 1.047 112 V CA 0.045 62.417 62.300 0.119 0.000 0.955 112 V CB 0.731 32.647 31.823 0.155 0.000 0.988 112 V HN 1.162 nan 8.190 nan 0.000 0.471 113 T N -0.108 114.521 114.554 0.126 0.000 3.058 113 T HA 0.130 4.480 4.350 -0.000 0.000 0.278 113 T C 1.764 176.492 174.700 0.046 0.000 0.974 113 T CA 0.518 62.699 62.100 0.136 0.000 0.893 113 T CB 0.470 69.457 68.868 0.197 0.000 1.138 113 T HN 0.647 nan 8.240 nan 0.000 0.529 114 G N 1.533 110.300 108.800 -0.054 0.000 2.503 114 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 114 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 114 G C 1.204 175.927 174.900 -0.295 0.000 1.131 114 G CA 1.272 46.241 45.100 -0.219 0.000 0.756 114 G HN 0.690 nan 8.290 nan 0.000 0.572 115 H N -2.200 116.848 119.070 -0.035 0.000 2.428 115 H HA 0.022 4.577 4.556 -0.000 0.000 0.296 115 H C 2.036 177.367 175.328 0.004 0.000 1.062 115 H CA 1.283 57.272 56.048 -0.097 0.000 1.350 115 H CB -0.141 29.597 29.762 -0.039 0.000 1.403 115 H HN 0.484 nan 8.280 nan 0.000 0.533 116 Y N 1.607 121.942 120.300 0.058 0.000 2.206 116 Y HA -0.173 4.377 4.550 -0.001 0.000 0.292 116 Y C 2.539 178.399 175.900 -0.067 0.000 1.123 116 Y CA 1.557 59.658 58.100 0.001 0.000 1.142 116 Y CB -0.581 37.831 38.460 -0.080 0.000 1.006 116 Y HN 0.215 nan 8.280 nan 0.000 0.518 117 T N -1.657 112.657 114.554 -0.401 0.000 2.881 117 T HA -0.204 4.146 4.350 -0.000 0.000 0.270 117 T C 1.683 176.295 174.700 -0.147 0.000 1.068 117 T CA 1.489 63.364 62.100 -0.375 0.000 1.131 117 T CB -0.366 68.407 68.868 -0.159 0.000 0.871 117 T HN 0.382 nan 8.240 nan 0.000 0.479 118 Q N 1.152 120.799 119.800 -0.255 0.000 2.137 118 Q HA 0.202 4.542 4.340 -0.000 0.000 0.198 118 Q C 2.075 177.853 176.000 -0.369 0.000 0.960 118 Q CA 1.113 56.690 55.803 -0.377 0.000 0.847 118 Q CB -0.646 27.733 28.738 -0.598 0.000 0.915 118 Q HN 0.674 nan 8.270 nan 0.000 0.448 119 I N 0.195 120.620 120.570 -0.241 0.000 2.361 119 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 119 I C 1.489 177.628 176.117 0.037 0.000 1.133 119 I CA 1.249 62.549 61.300 0.001 0.000 1.413 119 I CB -0.028 38.065 38.000 0.156 0.000 1.073 119 I HN 0.201 nan 8.210 nan 0.000 0.424 120 V N -3.672 116.185 119.914 -0.094 0.000 3.271 120 V HA 0.130 4.249 4.120 -0.000 0.000 0.327 120 V C 0.408 176.588 176.094 0.143 0.000 1.389 120 V CA -0.774 61.525 62.300 -0.002 0.000 1.156 120 V CB -0.631 31.130 31.823 -0.103 0.000 1.103 120 V HN 0.307 nan 8.190 nan 0.000 0.453 121 W N 2.658 123.919 121.300 -0.064 0.000 2.469 121 W HA 0.159 4.818 4.660 -0.001 0.000 0.321 121 W C 1.495 178.028 176.519 0.022 0.000 1.415 121 W CA -0.009 57.328 57.345 -0.014 0.000 1.308 121 W CB 0.622 29.993 29.460 -0.150 0.000 1.368 121 W HN 0.722 nan 8.180 nan 0.000 0.546 122 Y N 2.923 123.091 120.300 -0.221 0.000 2.114 122 Y HA -0.355 4.195 4.550 -0.000 0.000 0.282 122 Y C 2.119 178.037 175.900 0.030 0.000 1.165 122 Y CA 2.395 60.445 58.100 -0.084 0.000 1.148 122 Y CB -0.754 37.643 38.460 -0.105 0.000 0.972 122 Y HN 0.498 nan 8.280 nan 0.000 0.504 123 Q N 0.632 119.691 119.800 -1.235 0.000 2.291 123 Q HA -0.023 4.317 4.340 -0.000 0.000 0.205 123 Q C 0.011 176.024 176.000 0.021 0.000 0.970 123 Q CA 0.978 56.419 55.803 -0.604 0.000 0.876 123 Q CB -0.013 28.385 28.738 -0.567 0.000 0.935 123 Q HN 0.491 nan 8.270 nan 0.000 0.455 124 T N 1.167 115.790 114.554 0.114 0.000 2.752 124 T HA 0.048 4.398 4.350 -0.000 0.000 0.295 124 T C -0.112 174.675 174.700 0.146 0.000 0.923 124 T CA -0.124 62.038 62.100 0.103 0.000 1.112 124 T CB 0.240 69.166 68.868 0.097 0.000 0.884 124 T HN 0.369 nan 8.240 nan 0.000 0.525 125 Y N 1.077 121.372 120.300 -0.008 0.000 2.563 125 Y HA 0.548 5.097 4.550 -0.001 0.000 0.250 125 Y C 0.319 176.185 175.900 -0.055 0.000 1.126 125 Y CA -1.062 57.030 58.100 -0.014 0.000 1.231 125 Y CB 0.466 38.913 38.460 -0.021 0.000 1.288 125 Y HN 0.258 nan 8.280 nan 0.000 0.537 126 R N 1.661 121.861 120.500 -0.500 0.000 2.534 126 R HA 0.848 5.188 4.340 -0.000 0.000 0.301 126 R C -1.303 174.813 176.300 -0.306 0.000 0.961 126 R CA -0.662 55.147 56.100 -0.485 0.000 0.871 126 R CB 2.015 31.780 30.300 -0.892 0.000 1.170 126 R HN 0.338 nan 8.270 nan 0.000 0.446 127 A N 1.184 123.803 122.820 -0.334 0.000 2.515 127 A HA 0.857 5.177 4.320 -0.000 0.000 0.298 127 A C -1.050 176.035 177.584 -0.831 0.000 1.059 127 A CA -0.794 50.920 52.037 -0.538 0.000 0.698 127 A CB 2.208 20.873 19.000 -0.558 0.000 1.289 127 A HN 0.753 nan 8.150 nan 0.000 0.404 128 G N -0.093 108.153 108.800 -0.923 0.000 2.739 128 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 128 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 128 G C -0.895 173.578 174.900 -0.712 0.000 1.444 128 G CA -0.276 44.069 45.100 -1.259 0.000 1.144 128 G HN 1.085 nan 8.290 nan 0.000 0.550 129 c N 0.390 118.696 118.600 -0.490 0.000 3.108 129 c HA 1.063 5.632 4.570 -0.000 0.000 0.321 129 c C 0.331 174.489 174.090 0.113 0.000 1.357 129 c CA -0.132 56.122 56.329 -0.124 0.000 1.562 129 c CB 1.434 43.741 42.510 -0.339 0.000 2.003 129 c HN 1.433 nan 8.230 nan 0.000 0.460 130 A N -0.195 122.806 122.820 0.303 0.000 2.597 130 A HA 0.804 5.124 4.320 -0.000 0.000 0.292 130 A C -1.802 176.090 177.584 0.514 0.000 1.057 130 A CA -0.362 51.905 52.037 0.384 0.000 0.674 130 A CB 1.093 20.214 19.000 0.201 0.000 1.278 130 A HN 1.672 nan 8.150 nan 0.000 0.416 131 V N 0.355 120.480 119.914 0.351 0.000 2.841 131 V HA 0.875 4.995 4.120 -0.000 0.000 0.310 131 V C -0.504 175.598 176.094 0.013 0.000 1.090 131 V CA 0.174 62.487 62.300 0.022 0.000 0.930 131 V CB 2.069 33.715 31.823 -0.294 0.000 1.014 131 V HN 1.644 nan 8.190 nan 0.000 0.425 132 S N 4.567 120.257 115.700 -0.016 0.000 2.542 132 S HA 0.632 5.102 4.470 -0.000 0.000 0.293 132 S C -1.641 173.028 174.600 0.115 0.000 1.089 132 S CA -0.443 57.805 58.200 0.081 0.000 0.961 132 S CB 1.464 64.728 63.200 0.107 0.000 1.062 132 S HN 0.930 nan 8.310 nan 0.000 0.483 133 Y N 3.674 123.956 120.300 -0.030 0.000 2.367 133 Y HA 0.515 5.065 4.550 -0.000 0.000 0.342 133 Y C -0.610 175.202 175.900 -0.146 0.000 0.979 133 Y CA -1.364 56.660 58.100 -0.128 0.000 1.161 133 Y CB 0.341 38.768 38.460 -0.055 0.000 1.155 133 Y HN 0.680 nan 8.280 nan 0.000 0.503 134 c N 10.461 128.719 118.600 -0.569 0.000 2.566 134 c HA 0.231 4.801 4.570 -0.000 0.000 0.300 134 c C -0.888 172.776 174.090 -0.710 0.000 1.147 134 c CA -1.283 54.715 56.329 -0.551 0.000 1.644 134 c CB -0.123 42.196 42.510 -0.318 0.000 1.691 134 c HN 0.743 nan 8.230 nan 0.000 0.440 135 P HA -0.151 nan 4.420 nan 0.000 0.217 135 P C 1.060 178.140 177.300 -0.367 0.000 1.151 135 P CA 1.585 64.271 63.100 -0.689 0.000 0.849 135 P CB 0.202 31.557 31.700 -0.574 0.000 0.787 136 S N -1.000 114.504 115.700 -0.327 0.000 2.671 136 S HA 0.147 4.617 4.470 -0.000 0.000 0.220 136 S C 0.819 175.259 174.600 -0.266 0.000 0.951 136 S CA -0.072 57.980 58.200 -0.246 0.000 0.932 136 S CB -0.229 62.851 63.200 -0.201 0.000 0.777 136 S HN 0.149 nan 8.310 nan 0.000 0.508 137 S N 0.429 115.938 115.700 -0.317 0.000 2.621 137 S HA 0.658 5.128 4.470 -0.000 0.000 0.302 137 S C 1.319 175.654 174.600 -0.442 0.000 1.093 137 S CA -0.444 57.540 58.200 -0.360 0.000 1.017 137 S CB 1.619 64.609 63.200 -0.350 0.000 1.077 137 S HN 0.294 nan 8.310 nan 0.000 0.517 138 A N 1.068 123.482 122.820 -0.677 0.000 1.851 138 A HA -0.056 4.263 4.320 -0.000 0.000 0.216 138 A C 0.173 177.270 177.584 -0.812 0.000 1.195 138 A CA 0.999 52.419 52.037 -1.029 0.000 0.622 138 A CB -0.578 17.292 19.000 -1.884 0.000 0.831 138 A HN 0.821 nan 8.150 nan 0.000 0.444 139 W N 0.284 121.531 121.300 -0.089 0.000 2.316 139 W HA 0.580 5.239 4.660 -0.001 0.000 0.339 139 W C 0.847 177.305 176.519 -0.100 0.000 1.002 139 W CA -0.404 56.911 57.345 -0.050 0.000 1.465 139 W CB 0.417 29.851 29.460 -0.044 0.000 1.300 139 W HN 0.084 nan 8.180 nan 0.000 0.378 140 S N 0.864 116.543 115.700 -0.034 0.000 2.474 140 S HA -0.132 4.337 4.470 -0.000 0.000 0.235 140 S C -0.099 174.248 174.600 -0.422 0.000 0.997 140 S CA 0.745 58.758 58.200 -0.312 0.000 0.949 140 S CB -0.342 62.610 63.200 -0.413 0.000 0.766 140 S HN 0.338 nan 8.310 nan 0.000 0.517 141 Y N 0.589 121.033 120.300 0.239 0.000 2.402 141 Y HA 0.472 5.022 4.550 -0.001 0.000 0.332 141 Y C -0.555 175.473 175.900 0.213 0.000 0.960 141 Y CA -1.523 56.672 58.100 0.159 0.000 1.228 141 Y CB 0.413 38.985 38.460 0.186 0.000 1.120 141 Y HN 0.019 nan 8.280 nan 0.000 0.491 142 F N 5.045 124.978 119.950 -0.028 0.000 2.361 142 F HA 0.472 4.999 4.527 -0.000 0.000 0.364 142 F C -1.430 174.350 175.800 -0.033 0.000 1.120 142 F CA -2.069 55.963 58.000 0.054 0.000 1.102 142 F CB 0.026 39.038 39.000 0.019 0.000 1.183 142 F HN 0.305 nan 8.300 nan 0.000 0.476 143 Y N 4.368 124.762 120.300 0.157 0.000 2.360 143 Y HA 0.658 5.208 4.550 -0.001 0.000 0.337 143 Y C -0.464 175.502 175.900 0.111 0.000 1.039 143 Y CA -1.067 57.074 58.100 0.068 0.000 1.109 143 Y CB 1.723 40.145 38.460 -0.063 0.000 1.201 143 Y HN 0.250 nan 8.280 nan 0.000 0.458 144 V N 2.691 122.830 119.914 0.375 0.000 2.623 144 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 144 V C -0.900 175.432 176.094 0.396 0.000 1.054 144 V CA -0.901 61.575 62.300 0.292 0.000 0.882 144 V CB 1.781 33.627 31.823 0.039 0.000 1.002 144 V HN 0.883 nan 8.190 nan 0.000 0.424 145 c N 4.253 123.049 118.600 0.327 0.000 2.441 145 c HA 0.660 5.230 4.570 -0.000 0.000 0.318 145 c C -0.211 173.760 174.090 -0.199 0.000 1.222 145 c CA -0.633 55.716 56.329 0.032 0.000 1.474 145 c CB 1.654 44.225 42.510 0.102 0.000 2.125 145 c HN 0.908 nan 8.230 nan 0.000 0.479 146 Q N 1.619 121.196 119.800 -0.373 0.000 2.345 146 Q HA 0.566 4.906 4.340 -0.000 0.000 0.268 146 Q C -1.800 173.914 176.000 -0.476 0.000 1.054 146 Q CA -0.516 55.116 55.803 -0.285 0.000 0.835 146 Q CB 2.542 31.168 28.738 -0.186 0.000 1.339 146 Q HN 0.698 nan 8.270 nan 0.000 0.447 147 Y N 0.020 120.217 120.300 -0.172 0.000 2.376 147 Y HA 0.450 5.001 4.550 0.000 0.000 0.340 147 Y C -0.496 175.271 175.900 -0.223 0.000 0.965 147 Y CA -0.787 57.194 58.100 -0.198 0.000 1.078 147 Y CB 1.627 39.976 38.460 -0.185 0.000 1.193 147 Y HN 0.569 nan 8.280 nan 0.000 0.452 148 c N 4.407 122.934 118.600 -0.122 0.000 2.441 148 c HA 0.548 5.118 4.570 -0.000 0.000 0.318 148 c C -2.459 171.423 174.090 -0.345 0.000 1.222 148 c CA -1.956 54.233 56.329 -0.235 0.000 1.474 148 c CB 1.736 44.106 42.510 -0.233 0.000 2.125 148 c HN 0.512 nan 8.230 nan 0.000 0.479 149 P HA 0.186 nan 4.420 nan 0.000 0.274 149 P C -0.070 177.061 177.300 -0.282 0.000 1.237 149 P CA 0.017 62.913 63.100 -0.340 0.000 0.793 149 P CB 0.553 31.946 31.700 -0.512 0.000 0.977 150 S N 0.373 115.877 115.700 -0.326 0.000 2.563 150 S HA 0.364 4.834 4.470 -0.000 0.000 0.284 150 S C 0.648 174.904 174.600 -0.574 0.000 1.331 150 S CA 0.125 58.110 58.200 -0.359 0.000 1.047 150 S CB -0.604 62.396 63.200 -0.333 0.000 0.859 150 S HN 0.539 nan 8.310 nan 0.000 0.514 151 G N 1.710 110.048 108.800 -0.770 0.000 2.671 151 G HA2 0.417 4.376 3.960 -0.000 0.000 0.275 151 G HA3 0.417 4.376 3.960 -0.000 0.000 0.275 151 G C -0.555 173.472 174.900 -1.455 0.000 1.368 151 G CA -0.902 43.213 45.100 -1.642 0.000 1.044 151 G HN 0.985 nan 8.290 nan 0.000 0.543 152 N N -0.866 116.642 118.700 -1.986 0.000 2.671 152 N HA -0.192 4.547 4.740 -0.000 0.000 0.261 152 N C -0.421 174.788 175.510 -0.502 0.000 1.053 152 N CA 0.068 52.548 53.050 -0.950 0.000 0.732 152 N CB -0.923 37.254 38.487 -0.518 0.000 0.887 152 N HN 0.428 nan 8.380 nan 0.000 0.546 153 F N 1.659 121.257 119.950 -0.586 0.000 2.543 153 F HA -0.020 4.507 4.527 -0.000 0.000 0.375 153 F C 1.357 177.110 175.800 -0.078 0.000 1.075 153 F CA -0.839 57.056 58.000 -0.175 0.000 1.225 153 F CB 0.473 39.539 39.000 0.109 0.000 1.099 153 F HN 0.192 nan 8.300 nan 0.000 0.561 154 Q N 5.240 125.022 119.800 -0.030 0.000 3.113 154 Q HA -0.104 4.236 4.340 -0.000 0.000 0.355 154 Q C 0.784 176.638 176.000 -0.244 0.000 1.078 154 Q CA 1.039 56.730 55.803 -0.186 0.000 1.197 154 Q CB -0.396 28.217 28.738 -0.208 0.000 0.954 154 Q HN 1.042 nan 8.270 nan 0.000 0.415 155 G N 2.802 111.531 108.800 -0.119 0.000 2.359 155 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.298 155 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.298 155 G C 0.359 175.221 174.900 -0.063 0.000 1.030 155 G CA 0.790 45.839 45.100 -0.085 0.000 1.149 155 G HN 0.596 nan 8.290 nan 0.000 0.512 156 K N -0.946 119.476 120.400 0.037 0.000 2.582 156 K HA 0.127 4.447 4.320 -0.000 0.000 0.191 156 K C 2.008 178.778 176.600 0.282 0.000 1.593 156 K CA 1.182 57.551 56.287 0.136 0.000 1.040 156 K CB -0.447 32.178 32.500 0.207 0.000 1.374 156 K HN 0.543 nan 8.250 nan 0.000 0.608 157 T N -2.031 112.676 114.554 0.255 0.000 3.025 157 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 157 T C 1.725 176.618 174.700 0.322 0.000 1.126 157 T CA 1.041 63.350 62.100 0.349 0.000 1.105 157 T CB -0.135 68.844 68.868 0.186 0.000 0.884 157 T HN 0.154 nan 8.240 nan 0.000 0.522 158 A N 2.016 124.946 122.820 0.183 0.000 1.933 158 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 158 A C 1.968 179.460 177.584 -0.153 0.000 1.175 158 A CA 1.434 53.513 52.037 0.069 0.000 0.628 158 A CB -0.801 18.147 19.000 -0.086 0.000 0.814 158 A HN 0.747 nan 8.150 nan 0.000 0.444 159 T N -2.906 111.508 114.554 -0.233 0.000 3.331 159 T HA 0.469 4.819 4.350 -0.000 0.000 0.381 159 T C -1.870 172.632 174.700 -0.329 0.000 1.656 159 T CA -1.301 60.478 62.100 -0.534 0.000 1.453 159 T CB 1.402 69.999 68.868 -0.453 0.000 1.066 159 T HN 0.212 nan 8.240 nan 0.000 0.655 160 P HA 0.062 nan 4.420 nan 0.000 0.239 160 P C -0.521 176.561 177.300 -0.362 0.000 1.184 160 P CA 0.455 63.250 63.100 -0.508 0.000 0.760 160 P CB -0.491 31.179 31.700 -0.049 0.000 0.884 161 Y N -3.498 116.756 120.300 -0.076 0.000 2.741 161 Y HA 0.539 5.089 4.550 -0.000 0.000 0.339 161 Y C -0.947 174.922 175.900 -0.052 0.000 1.226 161 Y CA -2.144 55.901 58.100 -0.091 0.000 1.072 161 Y CB 0.435 38.906 38.460 0.018 0.000 1.331 161 Y HN -0.387 nan 8.280 nan 0.000 0.453 162 K N 2.112 122.558 120.400 0.077 0.000 2.172 162 K HA 0.568 4.888 4.320 -0.000 0.000 0.276 162 K C -1.070 175.610 176.600 0.134 0.000 1.013 162 K CA -0.576 55.733 56.287 0.036 0.000 0.913 162 K CB 0.757 33.181 32.500 -0.127 0.000 1.055 162 K HN 0.809 nan 8.250 nan 0.000 0.461 163 L N 2.970 124.234 121.223 0.069 0.000 2.371 163 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 163 L C 0.727 177.589 176.870 -0.013 0.000 1.124 163 L CA 0.043 54.882 54.840 -0.002 0.000 0.816 163 L CB 1.117 43.128 42.059 -0.080 0.000 1.129 163 L HN 1.000 nan 8.230 nan 0.000 0.448 164 G N 2.836 111.620 108.800 -0.027 0.000 2.341 164 G HA2 0.147 4.107 3.960 -0.000 0.000 0.293 164 G HA3 0.147 4.107 3.960 -0.000 0.000 0.293 164 G C -3.220 171.659 174.900 -0.035 0.000 1.298 164 G CA -0.807 44.277 45.100 -0.028 0.000 0.868 164 G HN 0.359 nan 8.290 nan 0.000 0.540 165 P HA 0.341 nan 4.420 nan 0.000 0.272 165 P C -2.714 174.564 177.300 -0.037 0.000 1.223 165 P CA -1.001 62.081 63.100 -0.031 0.000 0.784 165 P CB 0.191 31.877 31.700 -0.023 0.000 0.923 166 P HA -0.068 nan 4.420 nan 0.000 0.261 166 P C 0.178 177.459 177.300 -0.033 0.000 1.173 166 P CA 0.599 63.673 63.100 -0.043 0.000 0.760 166 P CB -0.397 31.280 31.700 -0.037 0.000 0.783 167 c N 2.456 121.036 118.600 -0.034 0.000 4.326 167 c HA -0.137 4.433 4.570 -0.000 0.000 0.284 167 c C 2.316 176.392 174.090 -0.023 0.000 1.419 167 c CA 1.066 57.380 56.329 -0.025 0.000 1.920 167 c CB -2.516 39.982 42.510 -0.020 0.000 1.306 167 c HN 0.864 nan 8.230 nan 0.000 0.786 168 G N 0.163 108.947 108.800 -0.026 0.000 2.475 168 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 168 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 168 G C 1.029 175.915 174.900 -0.022 0.000 1.125 168 G CA 1.502 46.588 45.100 -0.023 0.000 0.755 168 G HN 0.727 nan 8.290 nan 0.000 0.565 169 D N -0.849 119.536 120.400 -0.024 0.000 2.350 169 D HA 0.052 4.691 4.640 -0.000 0.000 0.213 169 D C 1.191 177.480 176.300 -0.019 0.000 1.031 169 D CA 0.604 54.590 54.000 -0.023 0.000 0.861 169 D CB 0.223 41.006 40.800 -0.030 0.000 0.926 169 D HN 0.431 nan 8.370 nan 0.000 0.520 170 c N -0.182 118.407 118.600 -0.018 0.000 3.471 170 c HA 0.368 4.938 4.570 -0.000 0.000 0.191 170 c C -1.312 172.768 174.090 -0.017 0.000 1.480 170 c CA -1.439 54.879 56.329 -0.018 0.000 1.281 170 c CB 0.792 43.291 42.510 -0.018 0.000 1.898 170 c HN -0.073 nan 8.230 nan 0.000 0.533 171 P HA -0.073 nan 4.420 nan 0.000 0.219 171 P C 1.028 178.320 177.300 -0.013 0.000 1.146 171 P CA 1.471 64.562 63.100 -0.014 0.000 0.808 171 P CB 0.189 31.881 31.700 -0.013 0.000 0.779 172 S N -0.876 114.816 115.700 -0.014 0.000 2.582 172 S HA 0.467 4.936 4.470 -0.000 0.000 0.234 172 S C 0.863 175.453 174.600 -0.016 0.000 0.961 172 S CA 0.061 58.252 58.200 -0.014 0.000 0.953 172 S CB 0.130 63.322 63.200 -0.013 0.000 0.800 172 S HN 0.219 nan 8.310 nan 0.000 0.471 173 A N 0.708 123.517 122.820 -0.017 0.000 3.464 173 A HA 0.472 4.792 4.320 -0.000 0.000 0.243 173 A C -0.395 177.178 177.584 -0.018 0.000 1.100 173 A CA -0.501 51.524 52.037 -0.020 0.000 0.957 173 A CB -0.406 18.577 19.000 -0.028 0.000 1.340 173 A HN 0.393 nan 8.150 nan 0.000 0.645 174 c N 0.446 119.037 118.600 -0.014 0.000 2.493 174 c HA 0.865 5.435 4.570 -0.000 0.000 0.326 174 c C -1.071 173.015 174.090 -0.007 0.000 1.200 174 c CA -0.083 56.239 56.329 -0.011 0.000 1.739 174 c CB 1.575 44.078 42.510 -0.012 0.000 2.300 174 c HN 0.688 nan 8.230 nan 0.000 0.500 175 D N 3.559 123.957 120.400 -0.004 0.000 2.429 175 D HA 0.183 4.823 4.640 -0.000 0.000 0.255 175 D C -0.147 176.154 176.300 0.002 0.000 1.257 175 D CA 0.033 54.033 54.000 0.001 0.000 0.890 175 D CB -0.208 40.596 40.800 0.006 0.000 1.267 175 D HN 0.713 nan 8.370 nan 0.000 0.521 176 N N 2.815 121.514 118.700 -0.002 0.000 2.696 176 N HA -0.210 4.530 4.740 -0.000 0.000 0.256 176 N C 0.974 176.480 175.510 -0.006 0.000 1.031 176 N CA 2.147 55.196 53.050 -0.003 0.000 0.730 176 N CB -1.122 37.366 38.487 0.001 0.000 0.894 176 N HN 0.843 nan 8.380 nan 0.000 0.544 177 G N -1.423 107.369 108.800 -0.012 0.000 2.217 177 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.246 177 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.246 177 G C -0.053 174.834 174.900 -0.021 0.000 0.990 177 G CA 0.390 45.478 45.100 -0.021 0.000 0.627 177 G HN 0.515 nan 8.290 nan 0.000 0.522 178 L N 0.992 122.210 121.223 -0.008 0.000 2.341 178 L HA 0.524 4.863 4.340 -0.000 0.000 0.278 178 L C 0.700 177.570 176.870 0.001 0.000 1.005 178 L CA -1.230 53.610 54.840 0.001 0.000 0.818 178 L CB 1.832 43.902 42.059 0.018 0.000 1.259 178 L HN 0.164 nan 8.230 nan 0.000 0.418 179 c N 1.304 119.905 118.600 0.002 0.000 2.644 179 c HA 0.236 4.805 4.570 -0.000 0.000 0.417 179 c C 1.623 175.701 174.090 -0.020 0.000 1.304 179 c CA -0.217 56.107 56.329 -0.009 0.000 2.035 179 c CB 0.404 42.912 42.510 -0.003 0.000 2.673 179 c HN 0.910 nan 8.230 nan 0.000 0.602 180 T N -1.593 112.939 114.554 -0.036 0.000 3.182 180 T HA 0.125 4.474 4.350 -0.000 0.000 0.277 180 T C 0.084 174.726 174.700 -0.097 0.000 1.013 180 T CA -0.437 61.630 62.100 -0.054 0.000 0.900 180 T CB -0.854 67.995 68.868 -0.030 0.000 1.098 180 T HN 0.876 nan 8.240 nan 0.000 0.543 181 N N 1.255 119.892 118.700 -0.105 0.000 2.886 181 N HA 0.337 5.077 4.740 -0.000 0.000 0.285 181 N C -3.049 172.360 175.510 -0.167 0.000 1.706 181 N CA -1.793 51.183 53.050 -0.124 0.000 0.904 181 N CB 1.244 39.686 38.487 -0.075 0.000 1.224 181 N HN 0.158 nan 8.380 nan 0.000 0.488 182 P HA 0.034 nan 4.420 nan 0.000 0.275 182 P C -0.086 177.058 177.300 -0.259 0.000 1.228 182 P CA -0.324 62.568 63.100 -0.347 0.000 0.786 182 P CB 1.408 32.600 31.700 -0.848 0.000 0.927 183 c N 3.732 122.217 118.600 -0.192 0.000 2.499 183 c HA 0.234 4.803 4.570 -0.000 0.000 0.386 183 c C 1.996 175.904 174.090 -0.303 0.000 1.293 183 c CA 0.306 56.513 56.329 -0.202 0.000 1.884 183 c CB -1.015 41.391 42.510 -0.174 0.000 2.509 183 c HN 0.721 nan 8.230 nan 0.000 0.566 184 T N 4.038 118.447 114.554 -0.241 0.000 3.129 184 T HA 0.172 4.522 4.350 -0.000 0.000 0.251 184 T C 0.465 175.001 174.700 -0.273 0.000 1.117 184 T CA 0.347 62.337 62.100 -0.185 0.000 1.034 184 T CB -0.573 68.257 68.868 -0.062 0.000 0.968 184 T HN 0.798 nan 8.240 nan 0.000 0.526 185 I N -2.585 117.709 120.570 -0.460 0.000 3.170 185 I HA 0.823 4.992 4.170 -0.000 0.000 0.312 185 I C -1.504 174.155 176.117 -0.763 0.000 1.085 185 I CA -2.135 58.953 61.300 -0.352 0.000 0.999 185 I CB 1.699 39.618 38.000 -0.135 0.000 1.233 185 I HN -0.165 nan 8.210 nan 0.000 0.467 186 Y N 0.218 120.522 120.300 0.005 0.000 2.524 186 Y HA 0.432 4.981 4.550 -0.001 0.000 0.347 186 Y C -0.147 175.752 175.900 -0.002 0.000 1.005 186 Y CA -0.996 57.103 58.100 -0.002 0.000 1.025 186 Y CB 1.301 39.742 38.460 -0.031 0.000 1.275 186 Y HN 0.467 nan 8.280 nan 0.000 0.460 187 N N 1.838 120.609 118.700 0.118 0.000 2.479 187 N HA 0.076 4.816 4.740 -0.000 0.000 0.257 187 N C 0.521 176.065 175.510 0.058 0.000 1.232 187 N CA 0.104 53.193 53.050 0.065 0.000 0.920 187 N CB 0.983 39.505 38.487 0.058 0.000 1.105 187 N HN 0.715 nan 8.380 nan 0.000 0.444 188 K N 0.662 121.069 120.400 0.012 0.000 2.211 188 K HA 0.191 4.511 4.320 -0.000 0.000 0.201 188 K C 0.367 176.979 176.600 0.019 0.000 1.052 188 K CA 0.563 56.850 56.287 0.000 0.000 0.973 188 K CB 0.258 32.730 32.500 -0.047 0.000 0.766 188 K HN 0.361 nan 8.250 nan 0.000 0.466 189 L N 0.289 121.521 121.223 0.015 0.000 2.352 189 L HA 0.171 4.511 4.340 -0.000 0.000 0.269 189 L C 1.145 178.089 176.870 0.124 0.000 1.034 189 L CA -0.418 54.459 54.840 0.063 0.000 0.806 189 L CB 1.666 43.746 42.059 0.036 0.000 1.244 189 L HN -0.051 nan 8.230 nan 0.000 0.447 190 T N -0.656 114.003 114.554 0.176 0.000 3.043 190 T HA -0.033 4.316 4.350 -0.000 0.000 0.263 190 T C 0.841 175.652 174.700 0.184 0.000 1.094 190 T CA 0.699 62.947 62.100 0.248 0.000 1.127 190 T CB -0.247 68.786 68.868 0.274 0.000 0.905 190 T HN 0.633 nan 8.240 nan 0.000 0.490 191 N N 0.720 119.502 118.700 0.136 0.000 2.914 191 N HA 0.132 4.871 4.740 -0.000 0.000 0.304 191 N C 0.324 175.896 175.510 0.103 0.000 1.727 191 N CA -0.341 52.776 53.050 0.113 0.000 0.986 191 N CB -0.601 37.944 38.487 0.097 0.000 1.297 191 N HN 0.125 nan 8.380 nan 0.000 0.490 192 c N -0.205 118.451 118.600 0.092 0.000 2.468 192 c HA 0.026 4.596 4.570 -0.000 0.000 0.277 192 c C 1.993 176.120 174.090 0.062 0.000 1.400 192 c CA 0.220 56.593 56.329 0.072 0.000 1.770 192 c CB -0.374 42.166 42.510 0.050 0.000 1.905 192 c HN 0.562 nan 8.230 nan 0.000 0.519 193 D N 1.386 121.823 120.400 0.061 0.000 2.084 193 D HA -0.117 4.522 4.640 -0.000 0.000 0.194 193 D C 2.304 178.630 176.300 0.043 0.000 0.990 193 D CA 2.110 56.137 54.000 0.045 0.000 0.826 193 D CB -0.457 40.368 40.800 0.042 0.000 0.971 193 D HN 0.597 nan 8.370 nan 0.000 0.453 194 S N 0.863 116.593 115.700 0.050 0.000 2.382 194 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 194 S C 2.400 177.032 174.600 0.053 0.000 1.027 194 S CA 0.527 58.754 58.200 0.045 0.000 0.991 194 S CB -0.774 62.454 63.200 0.047 0.000 0.823 194 S HN 0.212 nan 8.310 nan 0.000 0.469 195 L N 0.133 121.402 121.223 0.076 0.000 2.012 195 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 195 L C 2.521 179.434 176.870 0.071 0.000 1.073 195 L CA 1.107 56.006 54.840 0.098 0.000 0.748 195 L CB -0.661 41.493 42.059 0.159 0.000 0.891 195 L HN 0.292 nan 8.230 nan 0.000 0.431 196 L N -0.449 120.806 121.223 0.053 0.000 2.291 196 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 196 L C 2.401 179.284 176.870 0.022 0.000 1.120 196 L CA 1.498 56.357 54.840 0.031 0.000 0.799 196 L CB -0.490 41.578 42.059 0.015 0.000 0.925 196 L HN 0.119 nan 8.230 nan 0.000 0.446 197 K N -1.077 119.337 120.400 0.024 0.000 2.228 197 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 197 K C 1.965 178.574 176.600 0.015 0.000 1.051 197 K CA 0.891 57.188 56.287 0.016 0.000 0.960 197 K CB 0.026 32.535 32.500 0.016 0.000 0.743 197 K HN 0.437 nan 8.250 nan 0.000 0.458 198 Q N -0.320 119.493 119.800 0.020 0.000 2.134 198 Q HA 0.041 4.381 4.340 -0.000 0.000 0.195 198 Q C 1.358 177.366 176.000 0.013 0.000 0.958 198 Q CA 0.594 56.406 55.803 0.015 0.000 0.840 198 Q CB 0.462 29.210 28.738 0.016 0.000 0.918 198 Q HN 0.023 nan 8.270 nan 0.000 0.467 199 S N -0.673 115.041 115.700 0.023 0.000 2.841 199 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 199 S C -0.662 173.950 174.600 0.020 0.000 1.044 199 S CA -0.132 58.081 58.200 0.022 0.000 0.952 199 S CB 1.186 64.407 63.200 0.035 0.000 1.331 199 S HN 0.308 nan 8.310 nan 0.000 0.610 200 S N -1.108 114.605 115.700 0.021 0.000 2.671 200 S HA 0.365 4.835 4.470 -0.000 0.000 0.277 200 S C 0.183 174.784 174.600 0.001 0.000 1.165 200 S CA -0.485 57.718 58.200 0.005 0.000 0.822 200 S CB 0.532 63.730 63.200 -0.005 0.000 1.150 200 S HN 0.714 nan 8.310 nan 0.000 0.479 201 c N 1.103 119.684 118.600 -0.033 0.000 2.511 201 c HA 0.156 4.725 4.570 -0.000 0.000 0.277 201 c C 2.364 176.421 174.090 -0.055 0.000 1.451 201 c CA 0.491 56.779 56.329 -0.068 0.000 1.735 201 c CB -1.997 40.428 42.510 -0.142 0.000 1.704 201 c HN 0.923 nan 8.230 nan 0.000 0.571 202 Q N 1.141 120.927 119.800 -0.023 0.000 2.297 202 Q HA -0.002 4.338 4.340 -0.000 0.000 0.204 202 Q C 0.761 176.768 176.000 0.011 0.000 0.962 202 Q CA 0.886 56.682 55.803 -0.011 0.000 0.879 202 Q CB -0.210 28.526 28.738 -0.004 0.000 0.947 202 Q HN 0.552 nan 8.270 nan 0.000 0.462 203 D N 0.154 120.573 120.400 0.031 0.000 2.339 203 D HA -0.031 4.609 4.640 -0.000 0.000 0.256 203 D C -0.093 176.262 176.300 0.092 0.000 1.214 203 D CA -0.016 54.028 54.000 0.073 0.000 0.877 203 D CB 0.893 41.756 40.800 0.106 0.000 1.111 203 D HN 0.026 nan 8.370 nan 0.000 0.478 204 D N 2.970 123.426 120.400 0.093 0.000 2.133 204 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 204 D C 1.552 177.928 176.300 0.126 0.000 0.997 204 D CA 0.916 54.968 54.000 0.088 0.000 0.840 204 D CB -0.318 40.533 40.800 0.085 0.000 0.947 204 D HN 0.651 nan 8.370 nan 0.000 0.452 205 W N 1.201 122.502 121.300 0.001 0.000 2.338 205 W HA -0.122 4.538 4.660 -0.000 0.000 0.304 205 W C 2.042 178.564 176.519 0.004 0.000 1.212 205 W CA 1.206 58.555 57.345 0.007 0.000 1.264 205 W CB -0.265 29.199 29.460 0.006 0.000 1.142 205 W HN -0.087 nan 8.180 nan 0.000 0.512 206 I N 0.438 121.172 120.570 0.273 0.000 2.252 206 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 206 I C 2.490 178.560 176.117 -0.078 0.000 1.102 206 I CA 1.635 62.997 61.300 0.103 0.000 1.385 206 I CB -0.669 37.431 38.000 0.168 0.000 1.064 206 I HN -0.074 nan 8.210 nan 0.000 0.414 207 K N 0.742 121.101 120.400 -0.068 0.000 2.097 207 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 207 K C 2.220 178.765 176.600 -0.092 0.000 1.049 207 K CA 1.585 57.793 56.287 -0.132 0.000 0.933 207 K CB 0.062 32.478 32.500 -0.140 0.000 0.717 207 K HN 0.139 nan 8.250 nan 0.000 0.442 208 S N 0.929 116.563 115.700 -0.110 0.000 2.383 208 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 208 S C 1.363 175.849 174.600 -0.191 0.000 1.026 208 S CA 0.967 59.096 58.200 -0.118 0.000 0.981 208 S CB -0.141 62.971 63.200 -0.148 0.000 0.818 208 S HN 0.389 nan 8.310 nan 0.000 0.472 209 N N -0.108 118.383 118.700 -0.348 0.000 2.373 209 N HA 0.109 4.849 4.740 -0.000 0.000 0.181 209 N C -0.254 175.144 175.510 -0.185 0.000 1.082 209 N CA 0.403 53.241 53.050 -0.353 0.000 0.885 209 N CB 0.328 38.399 38.487 -0.694 0.000 0.977 209 N HN 0.282 nan 8.380 nan 0.000 0.462 210 c N 1.837 120.355 118.600 -0.137 0.000 3.290 210 c HA 0.259 4.829 4.570 -0.000 0.000 0.206 210 c C -1.145 172.922 174.090 -0.037 0.000 1.639 210 c CA -1.118 55.173 56.329 -0.063 0.000 1.408 210 c CB 0.828 43.306 42.510 -0.053 0.000 2.197 210 c HN 0.238 nan 8.230 nan 0.000 0.508 211 P HA -0.151 nan 4.420 nan 0.000 0.217 211 P C 1.547 178.960 177.300 0.189 0.000 1.150 211 P CA 2.108 65.319 63.100 0.185 0.000 0.832 211 P CB 0.348 32.190 31.700 0.237 0.000 0.787 212 A N 0.403 123.265 122.820 0.071 0.000 1.877 212 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 212 A C 2.519 180.109 177.584 0.010 0.000 1.186 212 A CA 2.153 54.201 52.037 0.017 0.000 0.620 212 A CB -1.549 17.413 19.000 -0.064 0.000 0.822 212 A HN 0.187 nan 8.150 nan 0.000 0.443 213 S N -1.166 114.530 115.700 -0.008 0.000 2.399 213 S HA -0.169 4.300 4.470 -0.000 0.000 0.231 213 S C 1.741 176.302 174.600 -0.065 0.000 1.022 213 S CA 1.424 59.609 58.200 -0.024 0.000 0.983 213 S CB -0.523 62.667 63.200 -0.016 0.000 0.803 213 S HN 0.704 nan 8.310 nan 0.000 0.480 214 c N -0.192 118.328 118.600 -0.132 0.000 2.590 214 c HA 0.318 4.888 4.570 -0.000 0.000 0.272 214 c C 1.829 175.692 174.090 -0.378 0.000 1.338 214 c CA -0.247 55.903 56.329 -0.298 0.000 1.746 214 c CB -1.194 41.033 42.510 -0.472 0.000 2.020 214 c HN 0.524 nan 8.230 nan 0.000 0.531 215 F N -0.568 119.361 119.950 -0.036 0.000 2.553 215 F HA 0.244 4.771 4.527 -0.000 0.000 0.282 215 F C 1.552 177.325 175.800 -0.045 0.000 1.089 215 F CA -0.337 57.639 58.000 -0.039 0.000 1.411 215 F CB -0.732 38.242 39.000 -0.044 0.000 1.125 215 F HN -0.022 nan 8.300 nan 0.000 0.610 216 c N 2.686 121.358 118.600 0.120 0.000 2.648 216 c HA 0.334 4.904 4.570 -0.000 0.000 0.419 216 c C 0.581 174.680 174.090 0.015 0.000 1.352 216 c CA -0.408 55.943 56.329 0.037 0.000 1.816 216 c CB -0.877 41.625 42.510 -0.014 0.000 2.598 216 c HN 0.241 nan 8.230 nan 0.000 0.598 217 R N 3.750 124.254 120.500 0.007 0.000 2.360 217 R HA 0.265 4.604 4.340 -0.000 0.000 0.318 217 R C -0.296 175.996 176.300 -0.013 0.000 0.950 217 R CA -0.402 55.697 56.100 -0.001 0.000 0.837 217 R CB 0.786 31.089 30.300 0.005 0.000 1.165 217 R HN 0.848 nan 8.270 nan 0.000 0.458 218 N N 2.243 120.933 118.700 -0.016 0.000 2.756 218 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 218 N C -0.988 174.504 175.510 -0.030 0.000 1.062 218 N CA 1.218 54.256 53.050 -0.020 0.000 0.696 218 N CB -0.479 37.996 38.487 -0.019 0.000 0.946 218 N HN 0.557 nan 8.380 nan 0.000 0.548 219 K N 0.218 120.598 120.400 -0.032 0.000 2.443 219 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 219 K C 0.358 176.941 176.600 -0.028 0.000 0.972 219 K CA -0.808 55.451 56.287 -0.047 0.000 0.833 219 K CB 1.862 34.322 32.500 -0.067 0.000 1.317 219 K HN -0.070 nan 8.250 nan 0.000 0.441 220 I N 3.100 123.656 120.570 -0.023 0.000 2.416 220 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 220 I C 0.769 176.928 176.117 0.069 0.000 1.051 220 I CA -0.177 61.145 61.300 0.037 0.000 1.375 220 I CB -0.043 38.003 38.000 0.076 0.000 1.407 220 I HN 0.435 nan 8.210 nan 0.000 0.516 221 I N 0.000 120.635 120.570 0.108 0.000 2.984 221 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 221 I CA 0.000 61.378 61.300 0.131 0.000 1.566 221 I CB 0.000 38.036 38.000 0.060 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494