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 3i5v_1_C DATA FIRST_RESID 9 DATA SEQUENCE DLKLVSHNVY MLSTVLYPNW GQYKRADLIG QSSYIKNNDV VIFNEAFDNG DATA SEQUENCE ASDKLLSNVK KEYPYQTPVL GRSQSGWDKT EGSYSSTVAE DGGVAIVSKY DATA SEQUENCE PIKEKIQHVF KSGcGFDNDS NKGFVYTKIE KNGKNVHVIG THTQSEDSRc DATA SEQUENCE GAGHDRKIRA EQMKEISDFV KKKNIPKDET VYIGGDLNVN KGTPEFKDML DATA SEQUENCE KNLNVNDVLY AGHNSTWDPQ SNSIAKYNYP NGKPEHLDYI FTDKDHKQPK DATA SEQUENCE QLVNEVVTEK PKPWDVDGYV YNDFSDHYPI KAYS 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.332 176.300 0.054 0.000 2.045 9 D CA 0.000 54.062 54.000 0.104 0.000 0.868 9 D CB 0.000 40.831 40.800 0.051 0.000 0.688 10 L N 0.231 121.481 121.223 0.044 0.000 2.334 10 L HA 0.514 4.693 4.340 -0.269 0.000 0.270 10 L C 0.236 177.076 176.870 -0.051 0.000 1.018 10 L CA -0.684 54.096 54.840 -0.101 0.000 0.811 10 L CB 1.716 43.549 42.059 -0.377 0.000 1.271 10 L HN -0.292 nan 8.230 nan 0.000 0.443 11 K N 3.840 124.225 120.400 -0.024 0.000 2.464 11 K HA 0.530 4.688 4.320 -0.269 0.000 0.252 11 K C -1.146 175.453 176.600 -0.002 0.000 1.000 11 K CA -0.331 55.980 56.287 0.040 0.000 0.951 11 K CB 1.221 33.764 32.500 0.072 0.000 1.183 11 K HN 0.378 nan 8.250 nan 0.000 0.445 12 L N 1.818 123.014 121.223 -0.045 0.000 2.331 12 L HA 0.678 4.856 4.340 -0.269 0.000 0.268 12 L C -0.177 176.669 176.870 -0.040 0.000 1.015 12 L CA -1.465 53.321 54.840 -0.090 0.000 0.807 12 L CB 1.608 43.559 42.059 -0.180 0.000 1.293 12 L HN 0.192 nan 8.230 nan 0.000 0.451 13 V N 0.174 120.033 119.914 -0.090 0.000 2.733 13 V HA 0.322 4.280 4.120 -0.269 0.000 0.306 13 V C -0.639 175.383 176.094 -0.119 0.000 1.084 13 V CA -0.450 61.810 62.300 -0.065 0.000 0.905 13 V CB 2.115 33.921 31.823 -0.027 0.000 1.010 13 V HN 0.787 nan 8.190 nan 0.000 0.424 14 S N 3.557 119.214 115.700 -0.070 0.000 2.640 14 S HA 0.562 4.870 4.470 -0.269 0.000 0.320 14 S C -1.086 173.522 174.600 0.014 0.000 1.097 14 S CA -0.432 57.732 58.200 -0.060 0.000 1.092 14 S CB 0.340 63.517 63.200 -0.037 0.000 0.988 14 S HN 0.905 nan 8.310 nan 0.000 0.470 15 H N 4.214 123.255 119.070 -0.047 0.000 2.505 15 H HA 0.386 4.779 4.556 -0.271 0.000 0.338 15 H C -0.259 175.079 175.328 0.016 0.000 1.057 15 H CA -0.870 55.197 56.048 0.031 0.000 1.202 15 H CB 0.790 30.643 29.762 0.152 0.000 1.466 15 H HN 0.569 nan 8.280 nan 0.000 0.499 16 N N 4.759 123.615 118.700 0.261 0.000 2.415 16 N HA -0.042 4.537 4.740 -0.269 0.000 0.250 16 N C 1.038 176.492 175.510 -0.093 0.000 1.127 16 N CA 0.035 53.053 53.050 -0.054 0.000 0.945 16 N CB 0.990 39.259 38.487 -0.363 0.000 1.196 16 N HN 0.564 nan 8.380 nan 0.000 0.499 17 V N 2.566 122.364 119.914 -0.193 0.000 3.306 17 V HA 0.046 4.004 4.120 -0.269 0.000 0.264 17 V C 0.605 176.631 176.094 -0.113 0.000 1.149 17 V CA 0.164 62.287 62.300 -0.295 0.000 1.143 17 V CB -1.582 30.076 31.823 -0.275 0.000 0.767 17 V HN 0.698 nan 8.190 nan 0.000 0.476 18 Y N -0.427 119.722 120.300 -0.252 0.000 3.178 18 Y HA -0.235 4.148 4.550 -0.279 0.000 0.200 18 Y C 0.397 176.183 175.900 -0.189 0.000 1.427 18 Y CA 0.240 58.209 58.100 -0.218 0.000 1.250 18 Y CB -1.737 36.585 38.460 -0.230 0.000 1.421 18 Y HN 0.466 nan 8.280 nan 0.000 0.506 19 M N 2.388 121.850 119.600 -0.229 0.000 3.590 19 M HA 0.328 4.647 4.480 -0.269 0.000 0.214 19 M C -0.145 176.089 176.300 -0.111 0.000 1.306 19 M CA 0.255 55.423 55.300 -0.221 0.000 1.479 19 M CB -0.237 32.228 32.600 -0.224 0.000 1.083 19 M HN 0.255 nan 8.290 nan 0.000 0.617 20 L N -0.397 120.678 121.223 -0.248 0.000 2.492 20 L HA 0.067 4.246 4.340 -0.269 0.000 0.280 20 L C 1.073 177.979 176.870 0.059 0.000 1.240 20 L CA -0.178 54.567 54.840 -0.159 0.000 0.831 20 L CB 0.223 41.952 42.059 -0.550 0.000 1.100 20 L HN 0.384 nan 8.230 nan 0.000 0.505 21 S N 0.097 115.925 115.700 0.214 0.000 2.544 21 S HA -0.020 4.289 4.470 -0.269 0.000 0.290 21 S C 1.302 176.052 174.600 0.251 0.000 1.276 21 S CA -0.190 58.154 58.200 0.240 0.000 1.075 21 S CB 0.436 63.781 63.200 0.242 0.000 0.849 21 S HN 0.761 nan 8.310 nan 0.000 0.494 22 T N 2.728 117.376 114.554 0.158 0.000 3.113 22 T HA -0.009 4.180 4.350 -0.269 0.000 0.263 22 T C 1.476 176.240 174.700 0.107 0.000 1.143 22 T CA 0.764 62.958 62.100 0.155 0.000 1.090 22 T CB -0.169 68.820 68.868 0.201 0.000 0.922 22 T HN 0.432 nan 8.240 nan 0.000 0.521 23 V N 0.422 120.385 119.914 0.082 0.000 2.500 23 V HA 0.156 4.115 4.120 -0.269 0.000 0.243 23 V C 2.108 178.172 176.094 -0.050 0.000 1.039 23 V CA 0.892 63.206 62.300 0.023 0.000 1.053 23 V CB -0.280 31.557 31.823 0.022 0.000 0.695 23 V HN 0.369 nan 8.190 nan 0.000 0.463 24 L N -1.395 119.761 121.223 -0.111 0.000 2.554 24 L HA 0.207 4.385 4.340 -0.269 0.000 0.225 24 L C -0.002 176.413 176.870 -0.758 0.000 1.104 24 L CA 0.907 55.476 54.840 -0.452 0.000 0.866 24 L CB -0.051 41.640 42.059 -0.613 0.000 1.047 24 L HN 0.386 nan 8.230 nan 0.000 0.468 25 Y N -2.724 117.596 120.300 0.032 0.000 2.569 25 Y HA 0.337 4.721 4.550 -0.277 0.000 0.310 25 Y C -2.003 173.909 175.900 0.021 0.000 1.021 25 Y CA -1.999 56.127 58.100 0.043 0.000 1.152 25 Y CB -0.051 38.492 38.460 0.138 0.000 1.140 25 Y HN -0.073 nan 8.280 nan 0.000 0.621 26 P HA -0.091 nan 4.420 nan 0.000 0.222 26 P C -0.348 176.966 177.300 0.023 0.000 1.147 26 P CA 1.399 64.530 63.100 0.053 0.000 0.790 26 P CB 0.254 31.959 31.700 0.008 0.000 0.780 27 N N -1.391 117.250 118.700 -0.098 0.000 3.112 27 N HA 0.188 4.767 4.740 -0.269 0.000 0.270 27 N C -0.505 174.787 175.510 -0.364 0.000 1.385 27 N CA -0.311 52.628 53.050 -0.185 0.000 0.986 27 N CB -0.011 38.325 38.487 -0.251 0.000 1.261 27 N HN 0.165 nan 8.380 nan 0.000 0.495 28 W N 0.021 121.337 121.300 0.025 0.000 2.324 28 W HA 0.255 4.747 4.660 -0.279 0.000 0.316 28 W C 1.010 177.550 176.519 0.035 0.000 0.927 28 W CA -0.789 56.557 57.345 0.002 0.000 1.438 28 W CB 1.155 30.554 29.460 -0.101 0.000 1.085 28 W HN 0.371 nan 8.180 nan 0.000 0.532 29 G N 1.751 110.699 108.800 0.246 0.000 2.272 29 G HA2 -0.389 3.409 3.960 -0.269 0.000 0.280 29 G HA3 -0.389 3.409 3.960 -0.269 0.000 0.280 29 G C 0.652 175.521 174.900 -0.052 0.000 1.067 29 G CA 0.657 45.812 45.100 0.093 0.000 0.902 29 G HN 0.292 nan 8.290 nan 0.000 0.500 30 Q N -1.235 118.575 119.800 0.018 0.000 2.096 30 Q HA -0.083 4.096 4.340 -0.269 0.000 0.204 30 Q C 2.149 178.034 176.000 -0.193 0.000 0.982 30 Q CA 2.319 58.050 55.803 -0.121 0.000 0.850 30 Q CB -0.240 28.403 28.738 -0.158 0.000 0.901 30 Q HN 0.790 nan 8.270 nan 0.000 0.422 31 Y N 0.072 120.315 120.300 -0.096 0.000 2.220 31 Y HA -0.162 4.225 4.550 -0.272 0.000 0.291 31 Y C 2.259 178.084 175.900 -0.125 0.000 1.129 31 Y CA 1.213 59.257 58.100 -0.093 0.000 1.161 31 Y CB -0.082 38.344 38.460 -0.057 0.000 0.997 31 Y HN -0.043 nan 8.280 nan 0.000 0.522 32 K N 0.757 121.154 120.400 -0.004 0.000 2.020 32 K HA -0.187 3.972 4.320 -0.269 0.000 0.212 32 K C 2.077 178.536 176.600 -0.237 0.000 1.050 32 K CA 1.696 57.900 56.287 -0.138 0.000 0.929 32 K CB -0.187 32.148 32.500 -0.274 0.000 0.714 32 K HN 0.107 nan 8.250 nan 0.000 0.443 33 R N -0.495 119.775 120.500 -0.382 0.000 2.120 33 R HA -0.062 4.117 4.340 -0.269 0.000 0.234 33 R C 2.269 178.487 176.300 -0.136 0.000 1.123 33 R CA 1.054 56.948 56.100 -0.344 0.000 0.975 33 R CB -0.377 29.679 30.300 -0.406 0.000 0.866 33 R HN 0.288 nan 8.270 nan 0.000 0.446 34 A N 1.391 124.118 122.820 -0.155 0.000 1.978 34 A HA -0.199 3.960 4.320 -0.269 0.000 0.220 34 A C 1.462 179.003 177.584 -0.072 0.000 1.170 34 A CA 1.740 53.689 52.037 -0.147 0.000 0.636 34 A CB -0.249 18.634 19.000 -0.195 0.000 0.810 34 A HN 0.169 nan 8.150 nan 0.000 0.448 35 D N -0.167 120.210 120.400 -0.038 0.000 2.103 35 D HA -0.080 4.399 4.640 -0.269 0.000 0.199 35 D C 1.943 178.278 176.300 0.059 0.000 0.978 35 D CA 0.675 54.679 54.000 0.006 0.000 0.829 35 D CB -0.290 40.518 40.800 0.014 0.000 0.981 35 D HN 0.204 nan 8.370 nan 0.000 0.464 36 L N 1.092 122.365 121.223 0.083 0.000 2.013 36 L HA -0.153 4.026 4.340 -0.269 0.000 0.212 36 L C 2.538 179.668 176.870 0.433 0.000 1.073 36 L CA 1.241 56.226 54.840 0.242 0.000 0.753 36 L CB -1.196 40.959 42.059 0.160 0.000 0.890 36 L HN 0.116 nan 8.230 nan 0.000 0.432 37 I N -0.614 120.155 120.570 0.332 0.000 2.226 37 I HA -0.231 3.777 4.170 -0.269 0.000 0.245 37 I C 2.531 178.616 176.117 -0.054 0.000 1.100 37 I CA 1.345 62.714 61.300 0.115 0.000 1.374 37 I CB -0.753 37.284 38.000 0.063 0.000 1.057 37 I HN 0.313 nan 8.210 nan 0.000 0.413 38 G N -0.208 108.586 108.800 -0.011 0.000 2.422 38 G HA2 -0.244 3.555 3.960 -0.269 0.000 0.218 38 G HA3 -0.244 3.555 3.960 -0.269 0.000 0.218 38 G C 1.456 176.350 174.900 -0.009 0.000 1.146 38 G CA 0.409 45.493 45.100 -0.027 0.000 0.769 38 G HN 0.297 nan 8.290 nan 0.000 0.547 39 Q N 0.516 120.344 119.800 0.046 0.000 2.322 39 Q HA 0.238 4.416 4.340 -0.269 0.000 0.203 39 Q C 1.395 177.449 176.000 0.090 0.000 0.923 39 Q CA -0.052 55.791 55.803 0.066 0.000 0.949 39 Q CB 0.359 29.152 28.738 0.093 0.000 1.039 39 Q HN 0.549 nan 8.270 nan 0.000 0.496 40 S N -2.325 113.393 115.700 0.030 0.000 2.661 40 S HA 0.322 4.631 4.470 -0.269 0.000 0.265 40 S C 0.909 175.478 174.600 -0.051 0.000 1.225 40 S CA -0.405 57.808 58.200 0.022 0.000 0.986 40 S CB 1.385 64.409 63.200 -0.293 0.000 1.008 40 S HN 0.043 nan 8.310 nan 0.000 0.565 41 S N -0.229 115.486 115.700 0.024 0.000 2.502 41 S HA 0.118 4.427 4.470 -0.269 0.000 0.215 41 S C 1.278 175.887 174.600 0.015 0.000 1.009 41 S CA 0.166 58.386 58.200 0.034 0.000 0.908 41 S CB -0.447 62.813 63.200 0.100 0.000 0.801 41 S HN 0.832 nan 8.310 nan 0.000 0.505 42 Y N 1.724 121.992 120.300 -0.053 0.000 2.365 42 Y HA 0.200 4.588 4.550 -0.269 0.000 0.293 42 Y C 1.650 177.529 175.900 -0.036 0.000 1.119 42 Y CA 0.207 58.274 58.100 -0.056 0.000 1.203 42 Y CB -0.869 37.531 38.460 -0.100 0.000 1.026 42 Y HN 0.198 nan 8.280 nan 0.000 0.549 43 I N 1.029 121.130 120.570 -0.780 0.000 3.001 43 I HA 0.029 4.038 4.170 -0.269 0.000 0.268 43 I C 0.579 176.666 176.117 -0.050 0.000 1.267 43 I CA -0.159 60.878 61.300 -0.439 0.000 1.472 43 I CB -1.236 36.483 38.000 -0.468 0.000 1.089 43 I HN 0.227 nan 8.210 nan 0.000 0.468 44 K N 0.793 121.171 120.400 -0.037 0.000 2.098 44 K HA 0.323 4.481 4.320 -0.269 0.000 0.258 44 K C 0.283 176.916 176.600 0.055 0.000 0.973 44 K CA -0.721 55.593 56.287 0.047 0.000 0.898 44 K CB 0.633 33.130 32.500 -0.005 0.000 1.057 44 K HN -0.042 nan 8.250 nan 0.000 0.447 45 N N 0.965 119.682 118.700 0.029 0.000 2.738 45 N HA -0.192 4.386 4.740 -0.269 0.000 0.249 45 N C -1.666 173.886 175.510 0.070 0.000 1.047 45 N CA 0.805 53.863 53.050 0.014 0.000 0.707 45 N CB -1.477 37.009 38.487 -0.002 0.000 0.937 45 N HN 0.890 nan 8.380 nan 0.000 0.545 46 N N -0.855 117.950 118.700 0.175 0.000 2.619 46 N HA 0.427 5.005 4.740 -0.269 0.000 0.294 46 N C 0.318 175.999 175.510 0.286 0.000 1.279 46 N CA -0.719 52.458 53.050 0.212 0.000 0.867 46 N CB 0.698 39.305 38.487 0.200 0.000 1.329 46 N HN -0.067 nan 8.380 nan 0.000 0.557 47 D N -0.629 119.930 120.400 0.266 0.000 2.431 47 D HA 0.175 4.654 4.640 -0.269 0.000 0.235 47 D C -0.349 176.168 176.300 0.362 0.000 0.980 47 D CA 0.911 55.111 54.000 0.333 0.000 0.912 47 D CB 0.628 41.561 40.800 0.221 0.000 1.056 47 D HN 0.079 nan 8.370 nan 0.000 0.494 48 V N 1.051 121.057 119.914 0.153 0.000 2.760 48 V HA 0.435 4.394 4.120 -0.269 0.000 0.309 48 V C -0.622 175.350 176.094 -0.203 0.000 1.077 48 V CA -0.835 61.466 62.300 0.002 0.000 0.910 48 V CB 3.013 34.806 31.823 -0.050 0.000 1.008 48 V HN -0.250 nan 8.190 nan 0.000 0.424 49 V N 5.412 125.090 119.914 -0.394 0.000 2.531 49 V HA 0.554 4.513 4.120 -0.269 0.000 0.301 49 V C -0.504 175.229 176.094 -0.602 0.000 1.034 49 V CA -0.414 61.531 62.300 -0.592 0.000 0.865 49 V CB 1.923 33.178 31.823 -0.946 0.000 0.995 49 V HN 0.703 nan 8.190 nan 0.000 0.424 50 I N 5.090 125.359 120.570 -0.503 0.000 2.355 50 I HA 0.471 4.480 4.170 -0.269 0.000 0.288 50 I C -0.812 175.073 176.117 -0.387 0.000 0.999 50 I CA -0.183 60.910 61.300 -0.345 0.000 1.163 50 I CB 1.045 38.965 38.000 -0.134 0.000 1.316 50 I HN 0.365 nan 8.210 nan 0.000 0.454 51 F N 4.386 124.301 119.950 -0.059 0.000 2.399 51 F HA 0.477 4.842 4.527 -0.270 0.000 0.328 51 F C 0.533 176.252 175.800 -0.135 0.000 1.084 51 F CA -0.513 57.432 58.000 -0.092 0.000 1.053 51 F CB 0.891 39.819 39.000 -0.120 0.000 1.209 51 F HN 0.409 nan 8.300 nan 0.000 0.502 52 N N 0.547 119.249 118.700 0.004 0.000 2.262 52 N HA 0.237 4.815 4.740 -0.269 0.000 0.295 52 N C -0.627 174.655 175.510 -0.380 0.000 1.161 52 N CA -0.633 52.272 53.050 -0.241 0.000 0.767 52 N CB 1.963 40.220 38.487 -0.383 0.000 1.499 52 N HN 0.627 nan 8.380 nan 0.000 0.476 53 E N -0.473 119.355 120.200 -0.621 0.000 2.586 53 E HA -0.236 3.952 4.350 -0.269 0.000 0.259 53 E C -0.589 175.551 176.600 -0.766 0.000 1.107 53 E CA 0.462 56.308 56.400 -0.923 0.000 0.754 53 E CB -1.044 28.512 29.700 -0.240 0.000 1.335 53 E HN 0.584 nan 8.360 nan 0.000 0.411 54 A N 0.062 122.509 122.820 -0.621 0.000 3.033 54 A HA 0.325 4.483 4.320 -0.269 0.000 0.250 54 A C 0.858 178.257 177.584 -0.308 0.000 1.633 54 A CA -0.187 51.619 52.037 -0.384 0.000 1.290 54 A CB -0.857 17.971 19.000 -0.287 0.000 1.048 54 A HN 0.310 nan 8.150 nan 0.000 0.648 55 F N 0.000 119.911 119.950 -0.066 0.000 2.113 55 F HA -0.083 4.281 4.527 -0.272 0.000 0.297 55 F C 1.286 177.064 175.800 -0.036 0.000 1.103 55 F CA 0.711 58.693 58.000 -0.029 0.000 1.248 55 F CB -0.141 38.846 39.000 -0.021 0.000 0.999 55 F HN 0.432 nan 8.300 nan 0.000 0.475 56 D N 0.775 121.239 120.400 0.107 0.000 2.412 56 D HA -0.048 4.431 4.640 -0.269 0.000 0.257 56 D C 0.904 177.182 176.300 -0.037 0.000 1.217 56 D CA 0.153 54.168 54.000 0.024 0.000 0.897 56 D CB 0.339 41.107 40.800 -0.052 0.000 1.132 56 D HN -0.035 nan 8.370 nan 0.000 0.493 57 N N 3.101 121.806 118.700 0.008 0.000 2.104 57 N HA -0.104 4.475 4.740 -0.269 0.000 0.190 57 N C 1.841 177.326 175.510 -0.042 0.000 1.024 57 N CA 1.284 54.333 53.050 -0.002 0.000 0.853 57 N CB -0.578 37.930 38.487 0.035 0.000 1.008 57 N HN 0.590 nan 8.380 nan 0.000 0.424 58 G N 0.601 109.383 108.800 -0.032 0.000 2.484 58 G HA2 -0.161 3.637 3.960 -0.269 0.000 0.215 58 G HA3 -0.161 3.637 3.960 -0.269 0.000 0.215 58 G C 1.633 176.382 174.900 -0.252 0.000 1.219 58 G CA 1.488 46.580 45.100 -0.013 0.000 0.791 58 G HN 0.455 nan 8.290 nan 0.000 0.550 59 A N 0.993 123.418 122.820 -0.659 0.000 1.940 59 A HA -0.052 4.106 4.320 -0.269 0.000 0.219 59 A C 2.734 180.077 177.584 -0.400 0.000 1.176 59 A CA 2.786 54.360 52.037 -0.771 0.000 0.631 59 A CB -0.740 17.757 19.000 -0.838 0.000 0.814 59 A HN 0.822 nan 8.150 nan 0.000 0.446 60 S N -0.204 115.312 115.700 -0.306 0.000 2.402 60 S HA -0.150 4.159 4.470 -0.269 0.000 0.229 60 S C 1.371 175.841 174.600 -0.218 0.000 1.021 60 S CA 1.356 59.392 58.200 -0.273 0.000 0.974 60 S CB -0.421 62.654 63.200 -0.209 0.000 0.800 60 S HN 0.468 nan 8.310 nan 0.000 0.484 61 D N 1.730 122.038 120.400 -0.153 0.000 2.144 61 D HA 0.015 4.494 4.640 -0.269 0.000 0.200 61 D C 1.989 178.230 176.300 -0.100 0.000 0.978 61 D CA 0.913 54.854 54.000 -0.099 0.000 0.833 61 D CB -0.061 40.709 40.800 -0.049 0.000 0.961 61 D HN 0.313 nan 8.370 nan 0.000 0.470 62 K N 0.468 120.800 120.400 -0.114 0.000 2.062 62 K HA -0.044 4.114 4.320 -0.269 0.000 0.205 62 K C 2.088 178.610 176.600 -0.130 0.000 1.051 62 K CA 0.152 56.389 56.287 -0.084 0.000 0.941 62 K CB -0.886 31.588 32.500 -0.044 0.000 0.719 62 K HN 0.165 nan 8.250 nan 0.000 0.440 63 L N 1.543 122.634 121.223 -0.219 0.000 1.990 63 L HA -0.135 4.044 4.340 -0.269 0.000 0.213 63 L C 2.102 178.816 176.870 -0.260 0.000 1.072 63 L CA 1.545 56.204 54.840 -0.302 0.000 0.755 63 L CB -0.711 41.042 42.059 -0.511 0.000 0.889 63 L HN 0.074 nan 8.230 nan 0.000 0.432 64 L N -0.605 120.478 121.223 -0.234 0.000 2.083 64 L HA -0.195 3.984 4.340 -0.269 0.000 0.209 64 L C 2.494 179.332 176.870 -0.052 0.000 1.083 64 L CA 1.569 56.338 54.840 -0.119 0.000 0.752 64 L CB -0.659 41.344 42.059 -0.093 0.000 0.899 64 L HN 0.551 nan 8.230 nan 0.000 0.433 65 S N -1.977 113.687 115.700 -0.061 0.000 2.528 65 S HA -0.023 4.286 4.470 -0.269 0.000 0.219 65 S C 1.461 176.045 174.600 -0.028 0.000 0.985 65 S CA 0.406 58.584 58.200 -0.038 0.000 0.914 65 S CB -0.351 62.827 63.200 -0.036 0.000 0.776 65 S HN 0.340 nan 8.310 nan 0.000 0.526 66 N N 1.024 119.702 118.700 -0.037 0.000 2.459 66 N HA 0.108 4.686 4.740 -0.269 0.000 0.181 66 N C 1.062 176.575 175.510 0.006 0.000 1.046 66 N CA 0.703 53.739 53.050 -0.023 0.000 0.904 66 N CB 0.076 38.538 38.487 -0.042 0.000 0.964 66 N HN 0.329 nan 8.380 nan 0.000 0.444 67 V N -0.788 119.143 119.914 0.028 0.000 3.645 67 V HA 0.099 4.058 4.120 -0.269 0.000 0.275 67 V C 1.801 177.970 176.094 0.124 0.000 1.356 67 V CA 0.176 62.545 62.300 0.115 0.000 1.051 67 V CB 0.293 32.210 31.823 0.157 0.000 0.828 67 V HN 0.057 nan 8.190 nan 0.000 0.441 68 K N 1.736 122.163 120.400 0.045 0.000 2.127 68 K HA -0.248 3.911 4.320 -0.269 0.000 0.208 68 K C 2.082 178.667 176.600 -0.026 0.000 1.047 68 K CA 1.952 58.243 56.287 0.007 0.000 0.927 68 K CB -0.222 32.261 32.500 -0.028 0.000 0.716 68 K HN 0.434 nan 8.250 nan 0.000 0.450 69 K N 0.365 120.746 120.400 -0.032 0.000 1.984 69 K HA -0.201 3.957 4.320 -0.269 0.000 0.209 69 K C 2.122 178.652 176.600 -0.116 0.000 1.046 69 K CA 1.917 58.160 56.287 -0.074 0.000 0.934 69 K CB -0.191 32.272 32.500 -0.062 0.000 0.717 69 K HN 0.273 nan 8.250 nan 0.000 0.438 70 E N -0.797 119.334 120.200 -0.116 0.000 2.106 70 E HA -0.146 4.043 4.350 -0.269 0.000 0.192 70 E C -0.302 175.966 176.600 -0.554 0.000 0.984 70 E CA 0.951 57.158 56.400 -0.321 0.000 0.806 70 E CB 0.163 29.677 29.700 -0.310 0.000 0.750 70 E HN 0.332 nan 8.360 nan 0.000 0.458 71 Y N -0.750 119.522 120.300 -0.047 0.000 2.863 71 Y HA 0.279 4.668 4.550 -0.268 0.000 0.348 71 Y C -2.087 173.783 175.900 -0.050 0.000 1.028 71 Y CA -2.347 55.741 58.100 -0.020 0.000 1.213 71 Y CB 1.388 39.853 38.460 0.008 0.000 1.120 71 Y HN 0.096 nan 8.280 nan 0.000 0.598 72 P HA -0.140 nan 4.420 nan 0.000 0.217 72 P C -0.533 176.573 177.300 -0.324 0.000 1.151 72 P CA 1.386 64.307 63.100 -0.298 0.000 0.828 72 P CB 0.141 31.471 31.700 -0.617 0.000 0.788 73 Y N 0.526 120.835 120.300 0.015 0.000 2.477 73 Y HA 0.351 4.739 4.550 -0.269 0.000 0.349 73 Y C 0.934 176.845 175.900 0.018 0.000 0.977 73 Y CA -0.189 57.917 58.100 0.009 0.000 1.214 73 Y CB -0.035 38.433 38.460 0.013 0.000 1.124 73 Y HN -0.015 nan 8.280 nan 0.000 0.521 74 Q N 1.118 120.969 119.800 0.084 0.000 2.433 74 Q HA 0.571 4.750 4.340 -0.269 0.000 0.279 74 Q C -0.415 175.562 176.000 -0.039 0.000 1.105 74 Q CA -1.233 54.593 55.803 0.038 0.000 0.815 74 Q CB 2.515 31.265 28.738 0.019 0.000 1.403 74 Q HN 0.681 nan 8.270 nan 0.000 0.435 75 T N -2.185 112.327 114.554 -0.071 0.000 2.936 75 T HA 0.647 4.836 4.350 -0.269 0.000 0.282 75 T C -2.377 172.153 174.700 -0.283 0.000 1.003 75 T CA -1.878 60.074 62.100 -0.247 0.000 1.005 75 T CB 1.058 69.819 68.868 -0.179 0.000 1.097 75 T HN 0.193 nan 8.240 nan 0.000 0.532 76 P HA 0.305 nan 4.420 nan 0.000 0.282 76 P C -0.741 176.587 177.300 0.047 0.000 1.286 76 P CA -0.698 62.225 63.100 -0.294 0.000 0.777 76 P CB 0.179 31.590 31.700 -0.482 0.000 1.184 77 V N 1.858 121.874 119.914 0.169 0.000 2.461 77 V HA 0.058 4.017 4.120 -0.269 0.000 0.275 77 V C 0.729 177.062 176.094 0.399 0.000 1.047 77 V CA -0.666 61.774 62.300 0.233 0.000 0.955 77 V CB 0.565 32.456 31.823 0.113 0.000 0.988 77 V HN 0.433 nan 8.190 nan 0.000 0.471 78 L N 5.501 126.941 121.223 0.362 0.000 2.615 78 L HA 0.126 4.305 4.340 -0.269 0.000 0.284 78 L C 1.282 178.229 176.870 0.128 0.000 1.237 78 L CA 1.942 56.881 54.840 0.165 0.000 0.905 78 L CB -0.252 41.820 42.059 0.022 0.000 1.149 78 L HN 1.048 nan 8.230 nan 0.000 0.499 79 G N 4.194 113.053 108.800 0.099 0.000 2.253 79 G HA2 -0.398 3.400 3.960 -0.269 0.000 0.251 79 G HA3 -0.398 3.400 3.960 -0.269 0.000 0.251 79 G C 1.122 176.150 174.900 0.212 0.000 0.998 79 G CA 0.741 45.916 45.100 0.125 0.000 0.621 79 G HN 0.759 nan 8.290 nan 0.000 0.524 80 R N 1.843 122.502 120.500 0.265 0.000 2.075 80 R HA 0.214 4.392 4.340 -0.269 0.000 0.230 80 R C 1.845 178.318 176.300 0.287 0.000 1.140 80 R CA 2.564 58.806 56.100 0.235 0.000 0.928 80 R CB -0.379 30.048 30.300 0.212 0.000 0.834 80 R HN 0.997 nan 8.270 nan 0.000 0.429 81 S N -2.460 113.455 115.700 0.359 0.000 2.697 81 S HA 0.275 4.583 4.470 -0.269 0.000 0.289 81 S C 0.203 174.954 174.600 0.252 0.000 1.149 81 S CA -0.873 57.512 58.200 0.308 0.000 0.850 81 S CB 1.664 64.982 63.200 0.196 0.000 1.151 81 S HN 0.272 nan 8.310 nan 0.000 0.491 82 Q N -0.134 119.705 119.800 0.065 0.000 2.352 82 Q HA 0.349 4.527 4.340 -0.269 0.000 0.212 82 Q C -0.351 175.715 176.000 0.109 0.000 0.888 82 Q CA 0.093 55.824 55.803 -0.120 0.000 0.934 82 Q CB 0.507 29.070 28.738 -0.291 0.000 1.093 82 Q HN 0.742 nan 8.270 nan 0.000 0.523 83 S N -1.088 114.689 115.700 0.129 0.000 2.541 83 S HA 0.554 4.863 4.470 -0.269 0.000 0.283 83 S C 0.483 175.097 174.600 0.024 0.000 1.196 83 S CA 0.017 58.265 58.200 0.079 0.000 1.062 83 S CB 1.525 64.747 63.200 0.036 0.000 1.009 83 S HN 0.492 nan 8.310 nan 0.000 0.502 84 G N 1.089 109.861 108.800 -0.046 0.000 2.179 84 G HA2 -0.187 3.611 3.960 -0.269 0.000 0.220 84 G HA3 -0.187 3.611 3.960 -0.269 0.000 0.220 84 G C -0.490 174.188 174.900 -0.369 0.000 0.990 84 G CA -0.623 44.340 45.100 -0.228 0.000 0.646 84 G HN 0.583 nan 8.290 nan 0.000 0.517 85 W N 0.305 121.600 121.300 -0.008 0.000 2.627 85 W HA 0.671 5.169 4.660 -0.270 0.000 0.339 85 W C 0.637 177.163 176.519 0.012 0.000 1.058 85 W CA -0.504 56.842 57.345 0.002 0.000 1.223 85 W CB 1.130 30.575 29.460 -0.025 0.000 1.389 85 W HN -0.040 nan 8.180 nan 0.000 0.541 86 D N 0.594 121.166 120.400 0.287 0.000 2.224 86 D HA -0.066 4.412 4.640 -0.269 0.000 0.205 86 D C 0.529 176.930 176.300 0.169 0.000 0.965 86 D CA 1.441 55.555 54.000 0.190 0.000 0.852 86 D CB 0.333 41.246 40.800 0.189 0.000 0.947 86 D HN -0.049 nan 8.370 nan 0.000 0.494 87 K N -0.725 119.793 120.400 0.196 0.000 2.562 87 K HA 0.337 4.495 4.320 -0.269 0.000 0.267 87 K C -1.672 174.935 176.600 0.011 0.000 0.938 87 K CA -0.397 55.951 56.287 0.102 0.000 0.840 87 K CB 2.127 34.695 32.500 0.114 0.000 1.390 87 K HN -0.193 nan 8.250 nan 0.000 0.428 88 T N 2.760 117.264 114.554 -0.083 0.000 2.906 88 T HA 0.388 4.577 4.350 -0.269 0.000 0.302 88 T C -0.775 173.811 174.700 -0.190 0.000 1.002 88 T CA -0.632 61.325 62.100 -0.238 0.000 0.988 88 T CB 1.215 69.876 68.868 -0.345 0.000 0.972 88 T HN 0.400 nan 8.240 nan 0.000 0.447 89 E N 1.251 121.316 120.200 -0.225 0.000 2.303 89 E HA 0.766 4.954 4.350 -0.269 0.000 0.254 89 E C 0.709 177.042 176.600 -0.446 0.000 0.979 89 E CA -1.010 55.276 56.400 -0.189 0.000 0.843 89 E CB 1.682 31.411 29.700 0.049 0.000 1.245 89 E HN 0.815 nan 8.360 nan 0.000 0.413 90 G N 0.416 108.922 108.800 -0.490 0.000 2.542 90 G HA2 -0.247 3.551 3.960 -0.269 0.000 0.235 90 G HA3 -0.247 3.551 3.960 -0.269 0.000 0.235 90 G C -0.273 174.466 174.900 -0.268 0.000 1.286 90 G CA -0.207 44.501 45.100 -0.654 0.000 0.904 90 G HN 0.389 nan 8.290 nan 0.000 0.577 91 S N 0.455 116.028 115.700 -0.212 0.000 2.979 91 S HA 0.403 4.712 4.470 -0.269 0.000 0.210 91 S C -0.043 174.513 174.600 -0.074 0.000 1.364 91 S CA -0.151 57.995 58.200 -0.090 0.000 1.208 91 S CB -0.055 63.116 63.200 -0.049 0.000 1.167 91 S HN 0.659 nan 8.310 nan 0.000 0.519 92 Y N 3.208 123.399 120.300 -0.182 0.000 2.497 92 Y HA 0.291 4.680 4.550 -0.269 0.000 0.334 92 Y C 0.484 176.330 175.900 -0.090 0.000 1.199 92 Y CA 0.265 58.274 58.100 -0.152 0.000 1.425 92 Y CB 0.412 38.767 38.460 -0.175 0.000 1.291 92 Y HN 0.407 nan 8.280 nan 0.000 0.562 93 S N 1.965 117.344 115.700 -0.535 0.000 2.541 93 S HA 0.418 4.726 4.470 -0.269 0.000 0.271 93 S C -0.650 173.707 174.600 -0.406 0.000 1.133 93 S CA -0.901 57.134 58.200 -0.275 0.000 0.876 93 S CB 1.667 64.772 63.200 -0.159 0.000 1.105 93 S HN 0.545 nan 8.310 nan 0.000 0.470 94 S N 1.049 116.681 115.700 -0.113 0.000 2.573 94 S HA 0.216 4.525 4.470 -0.269 0.000 0.244 94 S C 0.845 175.419 174.600 -0.043 0.000 0.984 94 S CA 0.101 58.274 58.200 -0.044 0.000 1.001 94 S CB -0.232 63.025 63.200 0.094 0.000 0.788 94 S HN 0.975 nan 8.310 nan 0.000 0.456 95 T N -2.140 112.369 114.554 -0.074 0.000 3.288 95 T HA 0.388 4.577 4.350 -0.269 0.000 0.293 95 T C -0.022 174.643 174.700 -0.059 0.000 1.008 95 T CA -0.300 61.771 62.100 -0.049 0.000 0.929 95 T CB 0.142 68.987 68.868 -0.038 0.000 1.152 95 T HN 0.088 nan 8.240 nan 0.000 0.517 96 V N 1.087 120.951 119.914 -0.083 0.000 2.667 96 V HA 0.791 4.750 4.120 -0.269 0.000 0.308 96 V C 1.387 177.452 176.094 -0.048 0.000 1.048 96 V CA -0.235 62.019 62.300 -0.077 0.000 0.928 96 V CB 1.451 33.205 31.823 -0.115 0.000 1.004 96 V HN 0.416 nan 8.190 nan 0.000 0.444 97 A N 4.394 127.195 122.820 -0.031 0.000 1.930 97 A HA 0.064 4.222 4.320 -0.269 0.000 0.217 97 A C 0.930 178.517 177.584 0.005 0.000 1.175 97 A CA 1.459 53.491 52.037 -0.009 0.000 0.627 97 A CB -0.109 18.891 19.000 0.000 0.000 0.815 97 A HN 0.842 nan 8.150 nan 0.000 0.443 98 E N -0.950 119.247 120.200 -0.004 0.000 2.416 98 E HA 0.431 4.619 4.350 -0.269 0.000 0.273 98 E C -0.843 175.790 176.600 0.055 0.000 0.935 98 E CA -0.404 56.009 56.400 0.023 0.000 0.784 98 E CB 1.344 31.007 29.700 -0.062 0.000 1.301 98 E HN 0.326 nan 8.360 nan 0.000 0.454 99 D N 0.386 120.881 120.400 0.158 0.000 2.301 99 D HA 0.265 4.744 4.640 -0.269 0.000 0.287 99 D C 1.031 177.489 176.300 0.264 0.000 1.179 99 D CA 0.260 54.360 54.000 0.167 0.000 1.060 99 D CB -0.361 40.548 40.800 0.182 0.000 1.135 99 D HN 0.473 nan 8.370 nan 0.000 0.531 100 G N -3.465 105.474 108.800 0.232 0.000 2.850 100 G HA2 0.399 4.197 3.960 -0.269 0.000 0.211 100 G HA3 0.399 4.197 3.960 -0.269 0.000 0.211 100 G C 1.166 176.184 174.900 0.198 0.000 1.124 100 G CA 0.251 45.496 45.100 0.241 0.000 0.769 100 G HN 1.094 nan 8.290 nan 0.000 0.535 101 G N -0.821 107.978 108.800 -0.003 0.000 2.179 101 G HA2 -0.253 3.546 3.960 -0.269 0.000 0.260 101 G HA3 -0.253 3.546 3.960 -0.269 0.000 0.260 101 G C 0.245 175.029 174.900 -0.194 0.000 0.977 101 G CA 0.377 45.215 45.100 -0.437 0.000 0.641 101 G HN 0.862 nan 8.290 nan 0.000 0.533 102 V N 0.745 120.655 119.914 -0.006 0.000 2.439 102 V HA 0.822 4.780 4.120 -0.269 0.000 0.282 102 V C 0.501 176.675 176.094 0.133 0.000 1.039 102 V CA 0.065 62.403 62.300 0.064 0.000 0.913 102 V CB 1.329 33.216 31.823 0.106 0.000 0.983 102 V HN 1.440 nan 8.190 nan 0.000 0.460 103 A N 5.781 128.691 122.820 0.149 0.000 2.520 103 A HA 0.889 5.047 4.320 -0.269 0.000 0.298 103 A C -1.136 176.533 177.584 0.142 0.000 1.051 103 A CA -0.524 51.621 52.037 0.180 0.000 0.690 103 A CB 1.422 20.528 19.000 0.177 0.000 1.281 103 A HN 0.709 nan 8.150 nan 0.000 0.402 104 I N 2.323 122.954 120.570 0.102 0.000 2.433 104 I HA 0.587 4.596 4.170 -0.269 0.000 0.292 104 I C -0.188 175.941 176.117 0.020 0.000 1.001 104 I CA -1.057 60.254 61.300 0.017 0.000 1.119 104 I CB 1.952 39.969 38.000 0.029 0.000 1.289 104 I HN 0.616 nan 8.210 nan 0.000 0.438 105 V N 2.084 121.970 119.914 -0.047 0.000 3.046 105 V HA 0.887 4.845 4.120 -0.269 0.000 0.316 105 V C -0.501 175.633 176.094 0.068 0.000 1.104 105 V CA -0.455 61.860 62.300 0.026 0.000 1.006 105 V CB 1.956 33.797 31.823 0.031 0.000 1.058 105 V HN 0.784 nan 8.190 nan 0.000 0.440 106 S N 0.390 116.253 115.700 0.271 0.000 2.535 106 S HA 0.439 4.748 4.470 -0.269 0.000 0.272 106 S C 0.161 175.004 174.600 0.405 0.000 1.149 106 S CA -0.626 57.794 58.200 0.366 0.000 0.888 106 S CB 2.170 65.507 63.200 0.229 0.000 1.110 106 S HN 0.885 nan 8.310 nan 0.000 0.463 107 K N 1.285 121.834 120.400 0.247 0.000 2.288 107 K HA 0.039 4.198 4.320 -0.269 0.000 0.201 107 K C -0.485 175.985 176.600 -0.217 0.000 1.048 107 K CA 1.074 57.264 56.287 -0.162 0.000 0.956 107 K CB 0.003 32.184 32.500 -0.532 0.000 0.746 107 K HN 0.585 nan 8.250 nan 0.000 0.461 108 Y N 0.326 120.639 120.300 0.022 0.000 2.487 108 Y HA 0.274 4.663 4.550 -0.270 0.000 0.337 108 Y C -2.299 173.146 175.900 -0.758 0.000 1.076 108 Y CA -3.421 54.510 58.100 -0.282 0.000 1.115 108 Y CB 0.534 38.892 38.460 -0.170 0.000 1.235 108 Y HN -0.139 nan 8.280 nan 0.000 0.468 109 P HA -0.008 nan 4.420 nan 0.000 0.260 109 P C -0.602 176.466 177.300 -0.386 0.000 1.172 109 P CA 0.721 63.205 63.100 -1.028 0.000 0.760 109 P CB 0.258 31.662 31.700 -0.493 0.000 0.773 110 I N 4.648 125.101 120.570 -0.195 0.000 2.301 110 I HA 0.126 4.134 4.170 -0.269 0.000 0.292 110 I C 1.374 177.480 176.117 -0.018 0.000 1.046 110 I CA -0.121 61.148 61.300 -0.051 0.000 1.282 110 I CB 0.831 38.848 38.000 0.029 0.000 1.409 110 I HN 0.248 nan 8.210 nan 0.000 0.484 111 K N 5.278 125.665 120.400 -0.023 0.000 2.358 111 K HA 0.248 4.406 4.320 -0.269 0.000 0.197 111 K C 0.045 176.684 176.600 0.065 0.000 1.025 111 K CA 0.155 56.450 56.287 0.013 0.000 1.104 111 K CB 0.711 33.210 32.500 -0.003 0.000 0.855 111 K HN 0.597 nan 8.250 nan 0.000 0.531 112 E N 1.445 121.696 120.200 0.086 0.000 2.431 112 E HA 0.089 4.277 4.350 -0.269 0.000 0.287 112 E C -2.016 174.708 176.600 0.206 0.000 1.032 112 E CA -0.636 55.869 56.400 0.174 0.000 0.839 112 E CB 1.196 31.055 29.700 0.265 0.000 1.218 112 E HN 0.049 nan 8.360 nan 0.000 0.424 113 K N 3.860 124.431 120.400 0.285 0.000 2.652 113 K HA 0.477 4.636 4.320 -0.269 0.000 0.249 113 K C -1.177 175.756 176.600 0.556 0.000 0.986 113 K CA -0.759 55.767 56.287 0.398 0.000 0.867 113 K CB 1.013 33.688 32.500 0.293 0.000 1.201 113 K HN 0.197 nan 8.250 nan 0.000 0.450 114 I N 2.560 123.454 120.570 0.541 0.000 2.498 114 I HA 0.178 4.186 4.170 -0.269 0.000 0.301 114 I C -0.045 176.058 176.117 -0.024 0.000 0.984 114 I CA -0.345 61.136 61.300 0.303 0.000 1.204 114 I CB 1.963 40.149 38.000 0.311 0.000 1.362 114 I HN 0.623 nan 8.210 nan 0.000 0.471 115 Q N 4.382 123.881 119.800 -0.501 0.000 2.309 115 Q HA 0.623 4.801 4.340 -0.269 0.000 0.264 115 Q C -1.305 174.286 176.000 -0.683 0.000 1.008 115 Q CA -0.845 54.432 55.803 -0.876 0.000 0.853 115 Q CB 2.233 29.979 28.738 -1.654 0.000 1.314 115 Q HN 0.705 nan 8.270 nan 0.000 0.448 116 H N 1.113 119.589 119.070 -0.990 0.000 2.689 116 H HA 0.523 4.917 4.556 -0.270 0.000 0.346 116 H C -1.619 173.160 175.328 -0.915 0.000 1.037 116 H CA -0.725 54.718 56.048 -1.008 0.000 1.234 116 H CB 1.716 30.511 29.762 -1.612 0.000 1.572 116 H HN 0.530 nan 8.280 nan 0.000 0.524 117 V N 5.916 125.361 119.914 -0.781 0.000 2.481 117 V HA 0.200 4.158 4.120 -0.269 0.000 0.286 117 V C -0.199 175.656 176.094 -0.398 0.000 1.042 117 V CA -0.556 61.424 62.300 -0.533 0.000 0.928 117 V CB 0.606 32.248 31.823 -0.302 0.000 0.986 117 V HN 0.601 nan 8.190 nan 0.000 0.462 118 F N 3.020 122.973 119.950 0.005 0.000 2.506 118 F HA 0.262 4.627 4.527 -0.270 0.000 0.351 118 F C 1.320 177.133 175.800 0.021 0.000 1.136 118 F CA -0.376 57.681 58.000 0.094 0.000 1.298 118 F CB 0.338 39.406 39.000 0.114 0.000 1.145 118 F HN 0.374 nan 8.300 nan 0.000 0.593 119 K N 0.666 121.223 120.400 0.262 0.000 2.103 119 K HA -0.027 4.132 4.320 -0.269 0.000 0.204 119 K C 0.362 177.029 176.600 0.113 0.000 1.052 119 K CA 0.789 57.156 56.287 0.133 0.000 0.945 119 K CB -0.147 32.425 32.500 0.119 0.000 0.722 119 K HN 0.637 nan 8.250 nan 0.000 0.443 120 S N -0.865 114.915 115.700 0.134 0.000 2.565 120 S HA 0.810 5.119 4.470 -0.269 0.000 0.290 120 S C 0.059 174.706 174.600 0.079 0.000 1.150 120 S CA -0.483 57.764 58.200 0.078 0.000 1.058 120 S CB 2.139 65.367 63.200 0.046 0.000 1.032 120 S HN 0.221 nan 8.310 nan 0.000 0.510 121 G N -0.222 108.609 108.800 0.051 0.000 2.633 121 G HA2 0.507 4.305 3.960 -0.269 0.000 0.299 121 G HA3 0.507 4.305 3.960 -0.269 0.000 0.299 121 G C -0.792 174.123 174.900 0.025 0.000 1.501 121 G CA -0.224 44.904 45.100 0.045 0.000 0.887 121 G HN 1.605 nan 8.290 nan 0.000 0.561 122 c N 0.618 119.232 118.600 0.023 0.000 2.971 122 c HA 1.045 5.453 4.570 -0.269 0.000 0.310 122 c C 1.512 175.611 174.090 0.015 0.000 1.285 122 c CA 0.522 56.855 56.329 0.007 0.000 1.593 122 c CB 1.234 43.748 42.510 0.007 0.000 2.076 122 c HN 2.920 nan 8.230 nan 0.000 0.472 123 G N 1.243 110.033 108.800 -0.017 0.000 2.556 123 G HA2 -0.282 3.517 3.960 -0.269 0.000 0.283 123 G HA3 -0.282 3.517 3.960 -0.269 0.000 0.283 123 G C 0.082 174.946 174.900 -0.060 0.000 1.177 123 G CA 0.960 46.048 45.100 -0.021 0.000 0.978 123 G HN 1.016 nan 8.290 nan 0.000 0.554 124 F N 1.131 121.073 119.950 -0.013 0.000 2.186 124 F HA 0.077 4.446 4.527 -0.264 0.000 0.299 124 F C 2.614 178.385 175.800 -0.048 0.000 1.090 124 F CA 1.922 59.907 58.000 -0.026 0.000 1.307 124 F CB -0.229 38.756 39.000 -0.024 0.000 1.019 124 F HN 0.298 nan 8.300 nan 0.000 0.489 125 D N -0.436 120.046 120.400 0.137 0.000 2.351 125 D HA -0.153 4.326 4.640 -0.269 0.000 0.216 125 D C 1.926 178.250 176.300 0.040 0.000 0.968 125 D CA 0.552 54.590 54.000 0.064 0.000 0.899 125 D CB -0.441 40.389 40.800 0.050 0.000 0.907 125 D HN 0.128 nan 8.370 nan 0.000 0.514 126 N N 0.605 119.316 118.700 0.018 0.000 2.270 126 N HA -0.136 4.442 4.740 -0.269 0.000 0.181 126 N C 0.366 175.862 175.510 -0.023 0.000 1.016 126 N CA 0.787 53.832 53.050 -0.008 0.000 0.870 126 N CB 0.084 38.550 38.487 -0.035 0.000 0.979 126 N HN -0.021 nan 8.380 nan 0.000 0.431 127 D N 0.025 120.408 120.400 -0.028 0.000 2.889 127 D HA 0.251 4.730 4.640 -0.269 0.000 0.243 127 D C -0.873 175.412 176.300 -0.024 0.000 1.270 127 D CA -0.042 53.936 54.000 -0.036 0.000 0.838 127 D CB -0.077 40.693 40.800 -0.049 0.000 1.040 127 D HN -0.037 nan 8.370 nan 0.000 0.480 128 S N -0.938 114.751 115.700 -0.018 0.000 2.661 128 S HA 0.377 4.685 4.470 -0.269 0.000 0.285 128 S C 0.060 174.647 174.600 -0.020 0.000 1.138 128 S CA -0.871 57.322 58.200 -0.012 0.000 0.855 128 S CB 1.479 64.682 63.200 0.005 0.000 1.136 128 S HN 0.126 nan 8.310 nan 0.000 0.484 129 N N 0.507 119.198 118.700 -0.014 0.000 2.671 129 N HA 0.161 4.740 4.740 -0.269 0.000 0.303 129 N C -0.873 174.625 175.510 -0.020 0.000 1.351 129 N CA -0.100 52.908 53.050 -0.071 0.000 0.991 129 N CB 0.201 38.595 38.487 -0.156 0.000 1.307 129 N HN 0.293 nan 8.380 nan 0.000 0.512 130 K N 0.339 120.771 120.400 0.053 0.000 2.382 130 K HA 0.397 4.555 4.320 -0.269 0.000 0.275 130 K C 0.539 177.079 176.600 -0.099 0.000 1.009 130 K CA -0.151 56.193 56.287 0.095 0.000 0.970 130 K CB 1.181 33.802 32.500 0.202 0.000 0.934 130 K HN 0.247 nan 8.250 nan 0.000 0.479 131 G N 1.539 110.141 108.800 -0.329 0.000 2.364 131 G HA2 0.361 4.160 3.960 -0.269 0.000 0.286 131 G HA3 0.361 4.160 3.960 -0.269 0.000 0.286 131 G C -1.724 172.861 174.900 -0.524 0.000 1.241 131 G CA -0.915 43.492 45.100 -1.155 0.000 0.887 131 G HN 0.509 nan 8.290 nan 0.000 0.484 132 F N -1.059 118.582 119.950 -0.514 0.000 2.594 132 F HA 0.885 5.250 4.527 -0.270 0.000 0.335 132 F C -0.574 175.121 175.800 -0.176 0.000 1.058 132 F CA -1.666 56.214 58.000 -0.200 0.000 0.981 132 F CB 2.010 40.943 39.000 -0.111 0.000 1.289 132 F HN 0.342 nan 8.300 nan 0.000 0.490 133 V N 2.503 122.516 119.914 0.165 0.000 2.349 133 V HA 0.206 4.164 4.120 -0.269 0.000 0.284 133 V C -1.066 175.201 176.094 0.288 0.000 1.014 133 V CA -0.706 61.671 62.300 0.128 0.000 0.826 133 V CB 0.691 32.639 31.823 0.208 0.000 1.009 133 V HN 0.805 nan 8.190 nan 0.000 0.431 134 Y N 3.883 124.294 120.300 0.184 0.000 2.336 134 Y HA 0.586 4.974 4.550 -0.269 0.000 0.331 134 Y C 0.368 176.440 175.900 0.286 0.000 1.211 134 Y CA 0.630 58.904 58.100 0.290 0.000 1.346 134 Y CB 1.441 40.144 38.460 0.406 0.000 1.271 134 Y HN 0.587 nan 8.280 nan 0.000 0.538 135 T N 6.471 120.606 114.554 -0.699 0.000 2.933 135 T HA 0.291 4.480 4.350 -0.269 0.000 0.305 135 T C -1.647 172.613 174.700 -0.734 0.000 1.092 135 T CA -0.982 60.825 62.100 -0.488 0.000 1.008 135 T CB 0.908 69.692 68.868 -0.140 0.000 1.102 135 T HN 0.561 nan 8.240 nan 0.000 0.469 136 K N 5.087 125.258 120.400 -0.382 0.000 2.624 136 K HA 0.316 4.475 4.320 -0.269 0.000 0.200 136 K C -0.158 176.322 176.600 -0.200 0.000 1.036 136 K CA -0.486 55.625 56.287 -0.292 0.000 1.029 136 K CB 0.191 32.675 32.500 -0.027 0.000 1.317 136 K HN 0.772 nan 8.250 nan 0.000 0.555 137 I N -0.434 120.014 120.570 -0.203 0.000 2.764 137 I HA 0.318 4.326 4.170 -0.269 0.000 0.294 137 I C -0.369 175.649 176.117 -0.165 0.000 1.045 137 I CA -0.250 60.963 61.300 -0.146 0.000 1.340 137 I CB 1.098 39.041 38.000 -0.095 0.000 1.436 137 I HN 0.471 nan 8.210 nan 0.000 0.567 138 E N 5.341 125.459 120.200 -0.136 0.000 2.186 138 E HA 0.286 4.475 4.350 -0.269 0.000 0.255 138 E C -1.312 175.217 176.600 -0.118 0.000 0.881 138 E CA -0.844 55.483 56.400 -0.121 0.000 0.752 138 E CB 1.104 30.751 29.700 -0.088 0.000 1.176 138 E HN 0.649 nan 8.360 nan 0.000 0.421 139 K N 4.341 124.623 120.400 -0.198 0.000 2.316 139 K HA 0.255 4.413 4.320 -0.269 0.000 0.267 139 K C -0.583 175.915 176.600 -0.169 0.000 1.025 139 K CA -0.166 55.922 56.287 -0.331 0.000 0.896 139 K CB 0.226 32.306 32.500 -0.700 0.000 1.124 139 K HN 0.727 nan 8.250 nan 0.000 0.451 140 N N 3.575 122.239 118.700 -0.059 0.000 2.758 140 N HA -0.233 4.346 4.740 -0.269 0.000 0.248 140 N C 0.379 175.876 175.510 -0.022 0.000 1.076 140 N CA 0.199 53.237 53.050 -0.019 0.000 0.696 140 N CB -1.020 37.449 38.487 -0.030 0.000 0.979 140 N HN 1.045 nan 8.380 nan 0.000 0.550 141 G N -0.788 107.999 108.800 -0.022 0.000 2.184 141 G HA2 -0.378 3.421 3.960 -0.269 0.000 0.264 141 G HA3 -0.378 3.421 3.960 -0.269 0.000 0.264 141 G C -0.027 174.861 174.900 -0.020 0.000 0.975 141 G CA 1.014 46.105 45.100 -0.016 0.000 0.642 141 G HN 0.492 nan 8.290 nan 0.000 0.536 142 K N 0.360 120.737 120.400 -0.037 0.000 2.138 142 K HA 0.492 4.651 4.320 -0.269 0.000 0.263 142 K C -0.613 175.956 176.600 -0.053 0.000 0.965 142 K CA -0.960 55.309 56.287 -0.030 0.000 0.868 142 K CB 0.822 33.306 32.500 -0.028 0.000 1.083 142 K HN 0.052 nan 8.250 nan 0.000 0.443 143 N N 1.402 120.084 118.700 -0.031 0.000 2.422 143 N HA 0.231 4.810 4.740 -0.269 0.000 0.264 143 N C -1.105 174.340 175.510 -0.109 0.000 1.063 143 N CA -0.291 52.703 53.050 -0.094 0.000 0.959 143 N CB 1.251 39.710 38.487 -0.047 0.000 1.087 143 N HN 0.196 nan 8.380 nan 0.000 0.483 144 V N 2.958 122.744 119.914 -0.212 0.000 2.604 144 V HA 0.368 4.327 4.120 -0.269 0.000 0.305 144 V C -0.381 175.565 176.094 -0.248 0.000 1.043 144 V CA -0.851 61.395 62.300 -0.091 0.000 0.888 144 V CB 1.761 33.579 31.823 -0.007 0.000 0.995 144 V HN 0.619 nan 8.190 nan 0.000 0.429 145 H N 2.637 121.756 119.070 0.081 0.000 2.505 145 H HA 0.682 5.076 4.556 -0.269 0.000 0.338 145 H C -1.257 174.123 175.328 0.086 0.000 1.057 145 H CA -0.541 55.529 56.048 0.037 0.000 1.202 145 H CB 2.429 32.266 29.762 0.126 0.000 1.466 145 H HN 0.394 nan 8.280 nan 0.000 0.499 146 V N 5.607 125.561 119.914 0.066 0.000 2.525 146 V HA 0.301 4.259 4.120 -0.269 0.000 0.299 146 V C 0.039 176.184 176.094 0.086 0.000 1.034 146 V CA -0.569 61.796 62.300 0.108 0.000 0.863 146 V CB 2.079 33.921 31.823 0.033 0.000 0.999 146 V HN 0.625 nan 8.190 nan 0.000 0.423 147 I N 3.783 124.452 120.570 0.166 0.000 2.378 147 I HA 0.654 4.662 4.170 -0.269 0.000 0.291 147 I C 0.635 176.851 176.117 0.164 0.000 0.992 147 I CA -0.331 61.084 61.300 0.193 0.000 1.154 147 I CB 2.008 40.123 38.000 0.192 0.000 1.315 147 I HN 0.730 nan 8.210 nan 0.000 0.448 148 G N 3.263 112.169 108.800 0.176 0.000 2.415 148 G HA2 0.616 4.415 3.960 -0.269 0.000 0.327 148 G HA3 0.616 4.415 3.960 -0.269 0.000 0.327 148 G C -0.818 174.211 174.900 0.215 0.000 1.182 148 G CA -0.212 44.981 45.100 0.154 0.000 0.924 148 G HN 0.499 nan 8.290 nan 0.000 0.470 149 T N -0.712 113.978 114.554 0.226 0.000 2.778 149 T HA 0.658 4.847 4.350 -0.269 0.000 0.293 149 T C -1.671 173.242 174.700 0.356 0.000 1.144 149 T CA -0.631 61.659 62.100 0.316 0.000 1.010 149 T CB 1.614 70.712 68.868 0.382 0.000 1.325 149 T HN 0.704 nan 8.240 nan 0.000 0.515 150 H N 1.198 120.439 119.070 0.285 0.000 3.298 150 H HA 0.341 4.734 4.556 -0.271 0.000 0.328 150 H C -0.466 175.054 175.328 0.320 0.000 1.278 150 H CA -0.553 55.638 56.048 0.238 0.000 1.609 150 H CB 0.653 30.513 29.762 0.163 0.000 2.082 150 H HN 0.848 nan 8.280 nan 0.000 0.465 151 T N 0.910 115.612 114.554 0.246 0.000 2.810 151 T HA 0.101 4.289 4.350 -0.269 0.000 0.277 151 T C 0.591 175.269 174.700 -0.037 0.000 0.973 151 T CA -0.891 61.262 62.100 0.088 0.000 0.949 151 T CB 1.403 70.282 68.868 0.018 0.000 1.075 151 T HN 0.542 nan 8.240 nan 0.000 0.537 152 Q N 1.518 121.284 119.800 -0.056 0.000 2.269 152 Q HA 0.186 4.365 4.340 -0.269 0.000 0.300 152 Q C -0.050 175.940 176.000 -0.017 0.000 1.070 152 Q CA 0.143 55.923 55.803 -0.038 0.000 0.957 152 Q CB -0.086 28.630 28.738 -0.036 0.000 1.131 152 Q HN 0.828 nan 8.270 nan 0.000 0.377 153 S N 2.653 118.343 115.700 -0.017 0.000 2.672 153 S HA 0.353 4.661 4.470 -0.269 0.000 0.276 153 S C -0.579 174.023 174.600 0.003 0.000 1.207 153 S CA -1.007 57.195 58.200 0.003 0.000 1.002 153 S CB 0.904 64.109 63.200 0.007 0.000 0.998 153 S HN 0.671 nan 8.310 nan 0.000 0.542 154 E N 1.376 121.566 120.200 -0.017 0.000 2.341 154 E HA 0.054 4.243 4.350 -0.269 0.000 0.256 154 E C -0.881 175.716 176.600 -0.005 0.000 1.125 154 E CA 0.153 56.540 56.400 -0.022 0.000 0.939 154 E CB 0.074 29.733 29.700 -0.068 0.000 0.991 154 E HN 0.431 nan 8.360 nan 0.000 0.458 155 D N 2.177 122.595 120.400 0.031 0.000 2.392 155 D HA 0.094 4.572 4.640 -0.269 0.000 0.228 155 D C 0.286 176.622 176.300 0.061 0.000 1.074 155 D CA -0.349 53.692 54.000 0.070 0.000 0.838 155 D CB 1.371 42.235 40.800 0.105 0.000 1.067 155 D HN 0.173 nan 8.370 nan 0.000 0.511 156 S N 3.018 118.758 115.700 0.065 0.000 2.442 156 S HA -0.081 4.227 4.470 -0.269 0.000 0.236 156 S C 1.078 175.715 174.600 0.062 0.000 1.007 156 S CA 0.805 59.039 58.200 0.058 0.000 0.965 156 S CB 0.188 63.430 63.200 0.069 0.000 0.773 156 S HN 0.436 nan 8.310 nan 0.000 0.504 157 R N 0.902 121.448 120.500 0.078 0.000 3.057 157 R HA 0.339 4.518 4.340 -0.269 0.000 0.291 157 R C -1.015 175.302 176.300 0.028 0.000 1.394 157 R CA -0.155 55.977 56.100 0.053 0.000 1.630 157 R CB 0.499 30.838 30.300 0.064 0.000 1.268 157 R HN 0.429 nan 8.270 nan 0.000 0.621 158 c N -1.816 116.794 118.600 0.016 0.000 3.097 158 c HA 0.626 5.034 4.570 -0.269 0.000 0.422 158 c C 0.609 174.688 174.090 -0.017 0.000 0.999 158 c CA -0.103 56.217 56.329 -0.014 0.000 1.235 158 c CB 0.399 42.909 42.510 -0.000 0.000 1.615 158 c HN 0.934 nan 8.230 nan 0.000 0.553 159 G N 3.104 111.849 108.800 -0.092 0.000 2.668 159 G HA2 0.293 4.091 3.960 -0.269 0.000 0.266 159 G HA3 0.293 4.091 3.960 -0.269 0.000 0.266 159 G C 0.739 175.681 174.900 0.071 0.000 1.328 159 G CA 0.850 45.880 45.100 -0.116 0.000 0.911 159 G HN 2.494 nan 8.290 nan 0.000 0.567 160 A N -1.520 121.442 122.820 0.236 0.000 2.134 160 A HA 0.645 4.803 4.320 -0.269 0.000 0.223 160 A C 2.286 179.943 177.584 0.121 0.000 1.738 160 A CA 1.582 53.709 52.037 0.149 0.000 0.722 160 A CB -0.348 18.731 19.000 0.133 0.000 1.346 160 A HN 2.298 nan 8.150 nan 0.000 0.557 161 G N -1.917 106.947 108.800 0.106 0.000 3.805 161 G HA2 0.345 4.144 3.960 -0.269 0.000 0.290 161 G HA3 0.345 4.144 3.960 -0.269 0.000 0.290 161 G C 0.562 175.460 174.900 -0.003 0.000 1.077 161 G CA 0.096 45.213 45.100 0.027 0.000 0.852 161 G HN 0.533 nan 8.290 nan 0.000 0.531 162 H N 1.149 120.216 119.070 -0.004 0.000 2.423 162 H HA -0.089 4.305 4.556 -0.270 0.000 0.297 162 H C 2.422 177.743 175.328 -0.012 0.000 1.075 162 H CA 1.791 57.834 56.048 -0.008 0.000 1.342 162 H CB 0.383 30.141 29.762 -0.006 0.000 1.395 162 H HN 0.465 nan 8.280 nan 0.000 0.530 163 D N 0.616 121.077 120.400 0.101 0.000 2.149 163 D HA -0.222 4.256 4.640 -0.269 0.000 0.198 163 D C 2.158 178.463 176.300 0.009 0.000 0.990 163 D CA 1.234 55.261 54.000 0.045 0.000 0.839 163 D CB -0.378 40.444 40.800 0.036 0.000 0.948 163 D HN 0.379 nan 8.370 nan 0.000 0.460 164 R N 0.963 121.463 120.500 -0.000 0.000 2.075 164 R HA -0.048 4.130 4.340 -0.269 0.000 0.232 164 R C 2.193 178.467 176.300 -0.043 0.000 1.126 164 R CA 1.104 57.192 56.100 -0.019 0.000 0.963 164 R CB 0.039 30.328 30.300 -0.019 0.000 0.858 164 R HN 0.075 nan 8.270 nan 0.000 0.435 165 K N 0.071 120.434 120.400 -0.062 0.000 2.148 165 K HA -0.050 4.109 4.320 -0.269 0.000 0.204 165 K C 2.006 178.572 176.600 -0.057 0.000 1.050 165 K CA 1.270 57.510 56.287 -0.079 0.000 0.942 165 K CB -0.003 32.414 32.500 -0.139 0.000 0.724 165 K HN 0.241 nan 8.250 nan 0.000 0.446 166 I N 0.582 121.129 120.570 -0.037 0.000 2.233 166 I HA -0.237 3.771 4.170 -0.269 0.000 0.243 166 I C 2.348 178.399 176.117 -0.109 0.000 1.093 166 I CA 1.060 62.332 61.300 -0.047 0.000 1.380 166 I CB -0.158 37.833 38.000 -0.016 0.000 1.067 166 I HN 0.094 nan 8.210 nan 0.000 0.413 167 R N 0.742 121.182 120.500 -0.099 0.000 2.105 167 R HA -0.194 3.985 4.340 -0.269 0.000 0.239 167 R C 2.422 178.642 176.300 -0.134 0.000 1.135 167 R CA 1.548 57.570 56.100 -0.130 0.000 0.967 167 R CB -0.477 29.785 30.300 -0.064 0.000 0.861 167 R HN 0.397 nan 8.270 nan 0.000 0.442 168 A N 1.042 123.805 122.820 -0.096 0.000 1.865 168 A HA -0.249 3.909 4.320 -0.269 0.000 0.217 168 A C 2.042 179.573 177.584 -0.090 0.000 1.191 168 A CA 1.655 53.640 52.037 -0.086 0.000 0.623 168 A CB -0.526 18.433 19.000 -0.068 0.000 0.826 168 A HN 0.434 nan 8.150 nan 0.000 0.444 169 E N -0.417 119.732 120.200 -0.085 0.000 2.058 169 E HA -0.275 3.914 4.350 -0.269 0.000 0.194 169 E C 2.214 178.758 176.600 -0.094 0.000 0.997 169 E CA 1.536 57.899 56.400 -0.062 0.000 0.801 169 E CB -0.182 29.496 29.700 -0.036 0.000 0.746 169 E HN 0.769 nan 8.360 nan 0.000 0.450 170 Q N -0.159 119.492 119.800 -0.249 0.000 2.030 170 Q HA -0.184 3.994 4.340 -0.269 0.000 0.204 170 Q C 2.303 178.153 176.000 -0.250 0.000 0.986 170 Q CA 1.977 57.449 55.803 -0.552 0.000 0.843 170 Q CB -0.155 27.826 28.738 -1.262 0.000 0.904 170 Q HN 0.370 nan 8.270 nan 0.000 0.420 171 M N 0.122 119.609 119.600 -0.189 0.000 2.267 171 M HA -0.187 4.132 4.480 -0.269 0.000 0.263 171 M C 2.019 178.283 176.300 -0.061 0.000 1.063 171 M CA 1.140 56.387 55.300 -0.089 0.000 1.090 171 M CB -0.000 32.545 32.600 -0.091 0.000 1.392 171 M HN -0.048 nan 8.290 nan 0.000 0.422 172 K N 0.613 120.983 120.400 -0.050 0.000 2.097 172 K HA -0.103 4.055 4.320 -0.269 0.000 0.205 172 K C 1.589 178.201 176.600 0.020 0.000 1.050 172 K CA 1.313 57.587 56.287 -0.022 0.000 0.938 172 K CB 0.010 32.500 32.500 -0.016 0.000 0.718 172 K HN 0.338 nan 8.250 nan 0.000 0.442 173 E N -0.087 120.160 120.200 0.079 0.000 2.153 173 E HA -0.173 4.015 4.350 -0.269 0.000 0.194 173 E C 1.892 178.532 176.600 0.066 0.000 0.988 173 E CA 1.232 57.726 56.400 0.158 0.000 0.811 173 E CB -0.103 29.821 29.700 0.374 0.000 0.746 173 E HN 0.324 nan 8.360 nan 0.000 0.466 174 I N 1.053 121.588 120.570 -0.059 0.000 2.163 174 I HA -0.250 3.758 4.170 -0.269 0.000 0.240 174 I C 2.666 178.687 176.117 -0.159 0.000 1.081 174 I CA 1.255 62.307 61.300 -0.413 0.000 1.353 174 I CB -0.364 37.385 38.000 -0.419 0.000 1.054 174 I HN 0.120 nan 8.210 nan 0.000 0.407 175 S N 0.209 115.859 115.700 -0.083 0.000 2.382 175 S HA -0.184 4.125 4.470 -0.269 0.000 0.228 175 S C 1.588 176.179 174.600 -0.016 0.000 1.027 175 S CA 1.254 59.425 58.200 -0.048 0.000 0.991 175 S CB -0.475 62.692 63.200 -0.055 0.000 0.823 175 S HN 0.361 nan 8.310 nan 0.000 0.469 176 D N 0.951 121.356 120.400 0.009 0.000 2.144 176 D HA 0.001 4.480 4.640 -0.269 0.000 0.200 176 D C 1.494 177.818 176.300 0.039 0.000 0.978 176 D CA 0.776 54.791 54.000 0.025 0.000 0.833 176 D CB -0.486 40.345 40.800 0.051 0.000 0.961 176 D HN 0.509 nan 8.370 nan 0.000 0.470 177 F N 1.343 121.247 119.950 -0.078 0.000 2.171 177 F HA -0.185 4.181 4.527 -0.268 0.000 0.300 177 F C 1.970 177.714 175.800 -0.093 0.000 1.090 177 F CA 0.971 58.935 58.000 -0.061 0.000 1.293 177 F CB -0.022 38.970 39.000 -0.014 0.000 1.013 177 F HN -0.216 nan 8.300 nan 0.000 0.486 178 V N 1.205 121.043 119.914 -0.126 0.000 2.488 178 V HA -0.234 3.725 4.120 -0.269 0.000 0.246 178 V C 2.226 178.206 176.094 -0.191 0.000 1.046 178 V CA 1.969 64.137 62.300 -0.221 0.000 1.053 178 V CB -0.742 31.026 31.823 -0.092 0.000 0.679 178 V HN 0.370 nan 8.190 nan 0.000 0.458 179 K N 2.668 123.006 120.400 -0.104 0.000 2.155 179 K HA -0.162 3.996 4.320 -0.269 0.000 0.203 179 K C 1.836 178.372 176.600 -0.106 0.000 1.052 179 K CA 1.606 57.857 56.287 -0.061 0.000 0.948 179 K CB -0.605 31.874 32.500 -0.036 0.000 0.728 179 K HN 0.537 nan 8.250 nan 0.000 0.448 180 K N 0.270 120.578 120.400 -0.154 0.000 2.504 180 K HA 0.038 4.197 4.320 -0.269 0.000 0.195 180 K C 1.564 178.031 176.600 -0.221 0.000 1.036 180 K CA 0.847 57.041 56.287 -0.154 0.000 0.984 180 K CB 0.137 32.562 32.500 -0.126 0.000 0.788 180 K HN -0.050 nan 8.250 nan 0.000 0.488 181 K N 1.308 121.516 120.400 -0.319 0.000 2.393 181 K HA 0.070 4.228 4.320 -0.269 0.000 0.193 181 K C -0.284 176.197 176.600 -0.199 0.000 1.026 181 K CA 0.087 56.155 56.287 -0.365 0.000 1.064 181 K CB 0.021 32.154 32.500 -0.611 0.000 0.833 181 K HN 0.219 nan 8.250 nan 0.000 0.521 182 N N 0.893 119.517 118.700 -0.127 0.000 2.716 182 N HA -0.232 4.347 4.740 -0.269 0.000 0.250 182 N C -0.979 174.510 175.510 -0.035 0.000 1.033 182 N CA 0.922 53.935 53.050 -0.062 0.000 0.727 182 N CB -1.603 36.852 38.487 -0.055 0.000 0.950 182 N HN 0.319 nan 8.380 nan 0.000 0.541 183 I N 0.746 121.300 120.570 -0.026 0.000 2.533 183 I HA 0.085 4.094 4.170 -0.269 0.000 0.284 183 I C -1.538 174.641 176.117 0.103 0.000 1.109 183 I CA -1.451 59.824 61.300 -0.042 0.000 1.412 183 I CB 0.321 38.130 38.000 -0.317 0.000 1.396 183 I HN -0.166 nan 8.210 nan 0.000 0.543 184 P HA -0.069 nan 4.420 nan 0.000 0.264 184 P C 0.032 177.380 177.300 0.081 0.000 1.179 184 P CA 0.098 63.231 63.100 0.054 0.000 0.763 184 P CB 0.525 32.267 31.700 0.070 0.000 0.806 185 K N 1.833 122.215 120.400 -0.030 0.000 2.439 185 K HA -0.075 4.084 4.320 -0.269 0.000 0.197 185 K C 0.972 177.568 176.600 -0.007 0.000 1.041 185 K CA 0.997 57.222 56.287 -0.102 0.000 0.970 185 K CB -0.348 32.051 32.500 -0.167 0.000 0.773 185 K HN 0.537 nan 8.250 nan 0.000 0.479 186 D N -0.347 120.068 120.400 0.025 0.000 2.325 186 D HA -0.027 4.451 4.640 -0.269 0.000 0.225 186 D C -0.515 175.826 176.300 0.068 0.000 1.096 186 D CA 0.106 54.127 54.000 0.034 0.000 0.844 186 D CB 0.116 40.931 40.800 0.025 0.000 0.925 186 D HN 0.114 nan 8.370 nan 0.000 0.513 187 E N 0.134 120.400 120.200 0.110 0.000 2.222 187 E HA 0.317 4.506 4.350 -0.269 0.000 0.267 187 E C -0.753 175.930 176.600 0.139 0.000 0.884 187 E CA -0.676 55.815 56.400 0.152 0.000 0.764 187 E CB 1.882 31.727 29.700 0.241 0.000 1.169 187 E HN -0.115 nan 8.360 nan 0.000 0.413 188 T N 1.287 115.908 114.554 0.112 0.000 2.897 188 T HA 0.269 4.457 4.350 -0.269 0.000 0.294 188 T C -0.204 174.502 174.700 0.010 0.000 1.004 188 T CA -0.493 61.601 62.100 -0.011 0.000 1.106 188 T CB 0.742 69.537 68.868 -0.121 0.000 0.949 188 T HN 0.114 nan 8.240 nan 0.000 0.520 189 V N 3.861 123.696 119.914 -0.133 0.000 2.340 189 V HA 0.284 4.242 4.120 -0.269 0.000 0.277 189 V C -0.885 175.166 176.094 -0.072 0.000 1.017 189 V CA -1.061 61.208 62.300 -0.051 0.000 0.820 189 V CB -0.240 31.465 31.823 -0.196 0.000 1.028 189 V HN 0.780 nan 8.190 nan 0.000 0.436 190 Y N 4.287 124.634 120.300 0.078 0.000 2.326 190 Y HA 0.570 4.958 4.550 -0.269 0.000 0.333 190 Y C 0.493 176.448 175.900 0.091 0.000 1.240 190 Y CA -0.384 57.763 58.100 0.079 0.000 1.365 190 Y CB 0.916 39.409 38.460 0.055 0.000 1.289 190 Y HN 0.432 nan 8.280 nan 0.000 0.548 191 I N 2.310 123.040 120.570 0.265 0.000 2.531 191 I HA 0.460 4.468 4.170 -0.269 0.000 0.283 191 I C 0.054 176.294 176.117 0.205 0.000 1.083 191 I CA -0.272 61.154 61.300 0.210 0.000 1.071 191 I CB 1.411 39.521 38.000 0.184 0.000 1.210 191 I HN 0.751 nan 8.210 nan 0.000 0.450 192 G N 3.012 111.905 108.800 0.155 0.000 3.015 192 G HA2 0.926 4.724 3.960 -0.269 0.000 0.281 192 G HA3 0.926 4.724 3.960 -0.269 0.000 0.281 192 G C -0.423 174.555 174.900 0.130 0.000 1.386 192 G CA -0.517 44.648 45.100 0.109 0.000 0.959 192 G HN 0.957 nan 8.290 nan 0.000 0.522 193 G N -0.888 107.976 108.800 0.107 0.000 2.343 193 G HA2 0.252 4.050 3.960 -0.269 0.000 0.562 193 G HA3 0.252 4.050 3.960 -0.269 0.000 0.562 193 G C -1.454 173.537 174.900 0.153 0.000 1.269 193 G CA -0.022 45.145 45.100 0.111 0.000 1.011 193 G HN 0.863 nan 8.290 nan 0.000 0.498 194 D N 0.859 121.342 120.400 0.138 0.000 2.422 194 D HA 0.414 4.893 4.640 -0.269 0.000 0.227 194 D C 1.745 178.250 176.300 0.341 0.000 1.190 194 D CA -0.363 53.759 54.000 0.203 0.000 0.905 194 D CB 0.195 41.027 40.800 0.053 0.000 1.034 194 D HN 0.409 nan 8.370 nan 0.000 0.507 195 L N 2.663 124.105 121.223 0.366 0.000 2.591 195 L HA 0.077 4.256 4.340 -0.269 0.000 0.228 195 L C 0.663 177.701 176.870 0.279 0.000 1.133 195 L CA -0.214 54.825 54.840 0.331 0.000 0.880 195 L CB -0.422 41.855 42.059 0.364 0.000 1.033 195 L HN 0.390 nan 8.230 nan 0.000 0.450 196 N N 0.619 119.494 118.700 0.293 0.000 2.721 196 N HA -0.155 4.424 4.740 -0.269 0.000 0.249 196 N C -0.743 174.887 175.510 0.201 0.000 1.072 196 N CA 0.502 53.679 53.050 0.212 0.000 0.710 196 N CB -1.133 37.439 38.487 0.142 0.000 0.993 196 N HN 0.100 nan 8.380 nan 0.000 0.547 197 V N 0.933 121.032 119.914 0.309 0.000 2.409 197 V HA 0.221 4.179 4.120 -0.269 0.000 0.290 197 V C 0.394 176.740 176.094 0.420 0.000 1.017 197 V CA -1.046 61.435 62.300 0.302 0.000 0.841 197 V CB 1.969 33.950 31.823 0.264 0.000 1.003 197 V HN 0.166 nan 8.190 nan 0.000 0.426 198 N N 4.319 123.184 118.700 0.275 0.000 2.447 198 N HA 0.021 4.599 4.740 -0.269 0.000 0.263 198 N C 0.108 175.736 175.510 0.197 0.000 1.226 198 N CA 0.272 53.460 53.050 0.230 0.000 0.906 198 N CB 0.675 39.234 38.487 0.120 0.000 1.060 198 N HN 0.683 nan 8.380 nan 0.000 0.468 199 K N 2.373 122.844 120.400 0.119 0.000 2.527 199 K HA 0.050 4.208 4.320 -0.269 0.000 0.278 199 K C 0.394 176.694 176.600 -0.499 0.000 0.981 199 K CA 0.815 56.874 56.287 -0.381 0.000 1.009 199 K CB -0.042 32.112 32.500 -0.576 0.000 0.895 199 K HN 0.774 nan 8.250 nan 0.000 0.493 200 G N 2.615 110.879 108.800 -0.893 0.000 2.350 200 G HA2 -0.241 3.558 3.960 -0.269 0.000 0.298 200 G HA3 -0.241 3.558 3.960 -0.269 0.000 0.298 200 G C -0.099 174.729 174.900 -0.120 0.000 1.037 200 G CA 0.738 45.600 45.100 -0.397 0.000 1.074 200 G HN 0.845 nan 8.290 nan 0.000 0.511 201 T N -3.538 111.030 114.554 0.023 0.000 2.901 201 T HA 0.751 4.939 4.350 -0.269 0.000 0.293 201 T C -1.443 173.333 174.700 0.126 0.000 1.084 201 T CA -1.320 60.824 62.100 0.074 0.000 1.008 201 T CB 2.895 71.810 68.868 0.079 0.000 1.170 201 T HN -0.142 nan 8.240 nan 0.000 0.509 202 P HA -0.108 nan 4.420 nan 0.000 0.217 202 P C 1.280 178.619 177.300 0.064 0.000 1.148 202 P CA 1.119 64.256 63.100 0.061 0.000 0.828 202 P CB 0.177 31.896 31.700 0.033 0.000 0.783 203 E N -1.468 118.777 120.200 0.076 0.000 2.152 203 E HA -0.182 4.007 4.350 -0.269 0.000 0.192 203 E C 1.769 178.413 176.600 0.073 0.000 0.983 203 E CA 0.519 56.954 56.400 0.057 0.000 0.818 203 E CB -0.574 29.162 29.700 0.059 0.000 0.758 203 E HN 0.143 nan 8.360 nan 0.000 0.467 204 F N 1.444 121.388 119.950 -0.011 0.000 2.171 204 F HA -0.135 4.231 4.527 -0.270 0.000 0.300 204 F C 1.896 177.660 175.800 -0.061 0.000 1.090 204 F CA 1.342 59.326 58.000 -0.027 0.000 1.293 204 F CB 0.102 39.106 39.000 0.005 0.000 1.013 204 F HN -0.100 nan 8.300 nan 0.000 0.486 205 K N 0.772 121.217 120.400 0.076 0.000 2.057 205 K HA -0.150 4.009 4.320 -0.269 0.000 0.207 205 K C 1.669 178.185 176.600 -0.141 0.000 1.049 205 K CA 1.767 58.032 56.287 -0.036 0.000 0.931 205 K CB -0.639 31.882 32.500 0.035 0.000 0.714 205 K HN 0.255 nan 8.250 nan 0.000 0.440 206 D N -0.170 120.168 120.400 -0.102 0.000 2.144 206 D HA -0.150 4.329 4.640 -0.269 0.000 0.200 206 D C 1.728 177.925 176.300 -0.173 0.000 0.978 206 D CA 0.859 54.791 54.000 -0.112 0.000 0.833 206 D CB -0.132 40.626 40.800 -0.070 0.000 0.961 206 D HN 0.185 nan 8.370 nan 0.000 0.470 207 M N 0.227 119.690 119.600 -0.228 0.000 2.117 207 M HA -0.143 4.175 4.480 -0.269 0.000 0.262 207 M C 1.856 177.926 176.300 -0.385 0.000 1.065 207 M CA 1.207 56.338 55.300 -0.280 0.000 1.114 207 M CB -0.029 32.383 32.600 -0.312 0.000 1.361 207 M HN -0.010 nan 8.290 nan 0.000 0.408 208 L N 0.055 120.963 121.223 -0.525 0.000 2.083 208 L HA -0.228 3.951 4.340 -0.269 0.000 0.209 208 L C 2.228 178.891 176.870 -0.344 0.000 1.083 208 L CA 1.198 55.708 54.840 -0.549 0.000 0.752 208 L CB -0.608 41.119 42.059 -0.553 0.000 0.899 208 L HN 0.233 nan 8.230 nan 0.000 0.433 209 K N -0.059 120.191 120.400 -0.250 0.000 2.186 209 K HA -0.019 4.139 4.320 -0.269 0.000 0.202 209 K C 1.733 178.245 176.600 -0.147 0.000 1.052 209 K CA 0.932 57.116 56.287 -0.172 0.000 0.965 209 K CB -0.260 32.163 32.500 -0.129 0.000 0.746 209 K HN 0.326 nan 8.250 nan 0.000 0.457 210 N N 0.052 118.661 118.700 -0.152 0.000 2.135 210 N HA -0.049 4.529 4.740 -0.269 0.000 0.186 210 N C 1.260 176.697 175.510 -0.122 0.000 1.027 210 N CA 0.668 53.645 53.050 -0.120 0.000 0.849 210 N CB -0.008 38.412 38.487 -0.112 0.000 1.002 210 N HN -0.001 nan 8.380 nan 0.000 0.425 211 L N 0.889 122.017 121.223 -0.159 0.000 2.551 211 L HA -0.004 4.174 4.340 -0.269 0.000 0.228 211 L C 0.358 177.142 176.870 -0.143 0.000 1.153 211 L CA 0.191 54.944 54.840 -0.144 0.000 0.851 211 L CB -0.489 41.470 42.059 -0.166 0.000 0.959 211 L HN 0.354 nan 8.230 nan 0.000 0.451 212 N N 0.542 119.148 118.700 -0.156 0.000 2.708 212 N HA -0.177 4.401 4.740 -0.269 0.000 0.255 212 N C -1.056 174.359 175.510 -0.158 0.000 1.046 212 N CA -0.022 52.947 53.050 -0.134 0.000 0.715 212 N CB -0.441 37.998 38.487 -0.080 0.000 0.895 212 N HN 0.041 nan 8.380 nan 0.000 0.545 213 V N 1.618 121.380 119.914 -0.254 0.000 2.841 213 V HA 0.402 4.360 4.120 -0.269 0.000 0.310 213 V C 0.053 175.927 176.094 -0.367 0.000 1.090 213 V CA -0.993 61.109 62.300 -0.329 0.000 0.930 213 V CB 2.054 33.552 31.823 -0.542 0.000 1.014 213 V HN 0.284 nan 8.190 nan 0.000 0.425 214 N N 1.921 120.468 118.700 -0.254 0.000 2.483 214 N HA 0.231 4.810 4.740 -0.269 0.000 0.269 214 N C -0.486 174.907 175.510 -0.196 0.000 1.209 214 N CA -0.338 52.602 53.050 -0.183 0.000 0.969 214 N CB 1.147 39.584 38.487 -0.084 0.000 1.173 214 N HN 0.768 nan 8.380 nan 0.000 0.475 215 D N -0.574 119.781 120.400 -0.076 0.000 2.398 215 D HA 0.341 4.819 4.640 -0.269 0.000 0.247 215 D C -0.780 175.586 176.300 0.110 0.000 1.227 215 D CA -0.090 53.964 54.000 0.090 0.000 0.980 215 D CB 0.886 41.806 40.800 0.199 0.000 1.106 215 D HN -0.006 nan 8.370 nan 0.000 0.493 216 V N 1.170 121.129 119.914 0.074 0.000 2.876 216 V HA 0.301 4.260 4.120 -0.269 0.000 0.312 216 V C -0.228 175.580 176.094 -0.477 0.000 1.085 216 V CA -0.936 61.256 62.300 -0.179 0.000 0.945 216 V CB 1.860 33.559 31.823 -0.206 0.000 1.017 216 V HN 0.440 nan 8.190 nan 0.000 0.428 217 L N 3.570 124.605 121.223 -0.313 0.000 2.410 217 L HA 0.346 4.525 4.340 -0.269 0.000 0.273 217 L C -0.928 175.721 176.870 -0.369 0.000 1.152 217 L CA 0.044 54.738 54.840 -0.243 0.000 0.855 217 L CB 0.055 42.055 42.059 -0.098 0.000 1.129 217 L HN 0.567 nan 8.230 nan 0.000 0.463 218 Y N 1.678 121.990 120.300 0.019 0.000 2.387 218 Y HA 0.670 5.059 4.550 -0.268 0.000 0.330 218 Y C 0.396 176.307 175.900 0.018 0.000 1.133 218 Y CA -0.631 57.478 58.100 0.016 0.000 1.152 218 Y CB 1.760 40.218 38.460 -0.004 0.000 1.215 218 Y HN 0.624 nan 8.280 nan 0.000 0.466 219 A N 0.883 123.815 122.820 0.187 0.000 2.515 219 A HA 0.837 4.996 4.320 -0.269 0.000 0.296 219 A C 0.394 178.060 177.584 0.136 0.000 1.094 219 A CA -0.132 51.988 52.037 0.139 0.000 0.718 219 A CB 1.030 20.113 19.000 0.138 0.000 1.307 219 A HN 1.339 nan 8.150 nan 0.000 0.408 220 G N 0.492 109.354 108.800 0.103 0.000 2.650 220 G HA2 -0.180 3.619 3.960 -0.269 0.000 0.264 220 G HA3 -0.180 3.619 3.960 -0.269 0.000 0.264 220 G C 0.194 175.151 174.900 0.095 0.000 1.263 220 G CA 0.346 45.499 45.100 0.089 0.000 0.960 220 G HN 1.475 nan 8.290 nan 0.000 0.548 221 H N 2.767 121.820 119.070 -0.028 0.000 2.458 221 H HA 0.411 4.805 4.556 -0.270 0.000 0.330 221 H C 1.373 176.706 175.328 0.009 0.000 1.111 221 H CA 0.259 56.273 56.048 -0.056 0.000 1.245 221 H CB 0.697 30.360 29.762 -0.166 0.000 1.456 221 H HN 0.656 nan 8.280 nan 0.000 0.488 222 N N 2.434 120.978 118.700 -0.261 0.000 2.362 222 N HA -0.019 4.559 4.740 -0.269 0.000 0.211 222 N C -0.474 175.044 175.510 0.013 0.000 1.170 222 N CA -0.304 52.684 53.050 -0.104 0.000 0.828 222 N CB 0.557 38.944 38.487 -0.166 0.000 1.034 222 N HN 0.054 nan 8.380 nan 0.000 0.475 223 S N -1.385 114.332 115.700 0.028 0.000 2.549 223 S HA 0.336 4.644 4.470 -0.269 0.000 0.280 223 S C 0.095 174.756 174.600 0.102 0.000 1.109 223 S CA -0.560 57.706 58.200 0.109 0.000 0.905 223 S CB 2.152 65.417 63.200 0.109 0.000 1.081 223 S HN 0.114 nan 8.310 nan 0.000 0.477 224 T N 1.956 116.463 114.554 -0.078 0.000 3.026 224 T HA 0.192 4.381 4.350 -0.269 0.000 0.245 224 T C -0.808 173.792 174.700 -0.166 0.000 1.004 224 T CA 0.050 62.057 62.100 -0.156 0.000 1.069 224 T CB 0.009 68.641 68.868 -0.393 0.000 1.005 224 T HN 0.627 nan 8.240 nan 0.000 0.472 225 W N 3.216 124.289 121.300 -0.378 0.000 2.338 225 W HA 0.552 5.045 4.660 -0.280 0.000 0.315 225 W C -1.724 174.691 176.519 -0.174 0.000 1.005 225 W CA -1.094 55.980 57.345 -0.451 0.000 1.380 225 W CB 0.724 29.869 29.460 -0.526 0.000 1.235 225 W HN -0.126 nan 8.180 nan 0.000 0.409 226 D N 7.670 127.752 120.400 -0.529 0.000 2.420 226 D HA 0.343 4.822 4.640 -0.269 0.000 0.255 226 D C -2.055 173.953 176.300 -0.487 0.000 1.185 226 D CA -2.422 51.378 54.000 -0.334 0.000 0.904 226 D CB 2.127 42.996 40.800 0.116 0.000 1.102 226 D HN 0.107 nan 8.370 nan 0.000 0.534 227 P HA 0.058 nan 4.420 nan 0.000 0.247 227 P C 0.650 177.831 177.300 -0.198 0.000 1.225 227 P CA 0.630 63.450 63.100 -0.467 0.000 0.768 227 P CB 0.339 31.751 31.700 -0.480 0.000 1.020 228 Q N -1.282 118.441 119.800 -0.130 0.000 2.396 228 Q HA 0.061 4.239 4.340 -0.269 0.000 0.220 228 Q C 1.554 177.545 176.000 -0.015 0.000 0.900 228 Q CA 1.188 56.964 55.803 -0.046 0.000 0.925 228 Q CB 0.243 28.973 28.738 -0.014 0.000 1.065 228 Q HN 0.300 nan 8.270 nan 0.000 0.535 229 S N -1.238 114.461 115.700 -0.002 0.000 2.589 229 S HA 0.096 4.405 4.470 -0.269 0.000 0.235 229 S C 0.263 174.890 174.600 0.045 0.000 1.051 229 S CA -0.450 57.775 58.200 0.041 0.000 0.978 229 S CB 0.048 63.291 63.200 0.072 0.000 0.929 229 S HN 0.079 nan 8.310 nan 0.000 0.523 230 N N 1.545 120.213 118.700 -0.053 0.000 2.419 230 N HA 0.398 4.977 4.740 -0.269 0.000 0.264 230 N C 0.766 176.226 175.510 -0.083 0.000 1.031 230 N CA -0.001 52.965 53.050 -0.140 0.000 0.951 230 N CB 1.183 39.424 38.487 -0.411 0.000 1.101 230 N HN 0.091 nan 8.380 nan 0.000 0.488 231 S N 2.889 118.587 115.700 -0.004 0.000 2.383 231 S HA -0.136 4.173 4.470 -0.269 0.000 0.229 231 S C 1.627 176.326 174.600 0.165 0.000 1.030 231 S CA 0.991 59.258 58.200 0.111 0.000 1.002 231 S CB -0.237 63.048 63.200 0.142 0.000 0.829 231 S HN 0.607 nan 8.310 nan 0.000 0.467 232 I N 1.468 122.040 120.570 0.004 0.000 2.400 232 I HA -0.028 3.980 4.170 -0.269 0.000 0.248 232 I C 2.709 178.793 176.117 -0.055 0.000 1.109 232 I CA 0.882 62.128 61.300 -0.090 0.000 1.425 232 I CB -0.497 37.363 38.000 -0.233 0.000 1.094 232 I HN 0.253 nan 8.210 nan 0.000 0.425 233 A N 1.058 123.775 122.820 -0.172 0.000 1.930 233 A HA -0.227 3.932 4.320 -0.269 0.000 0.217 233 A C 2.399 179.900 177.584 -0.139 0.000 1.175 233 A CA 1.699 53.588 52.037 -0.247 0.000 0.627 233 A CB -0.489 18.023 19.000 -0.814 0.000 0.815 233 A HN 0.346 nan 8.150 nan 0.000 0.443 234 K N -1.697 118.646 120.400 -0.096 0.000 2.057 234 K HA -0.214 3.944 4.320 -0.269 0.000 0.207 234 K C 1.898 178.563 176.600 0.108 0.000 1.049 234 K CA 1.780 58.062 56.287 -0.008 0.000 0.931 234 K CB -0.376 32.133 32.500 0.015 0.000 0.714 234 K HN 0.547 nan 8.250 nan 0.000 0.440 235 Y N 1.836 122.188 120.300 0.086 0.000 2.163 235 Y HA -0.243 4.327 4.550 0.032 0.000 0.288 235 Y C 1.953 177.921 175.900 0.113 0.000 1.136 235 Y CA 1.899 60.094 58.100 0.159 0.000 1.147 235 Y CB -0.182 38.453 38.460 0.291 0.000 0.987 235 Y HN 0.206 nan 8.280 nan 0.000 0.509 236 N N -0.397 118.505 118.700 0.337 0.000 2.013 236 N HA -0.217 4.361 4.740 -0.269 0.000 0.195 236 N C -0.614 174.766 175.510 -0.217 0.000 1.051 236 N CA 1.754 54.891 53.050 0.145 0.000 0.851 236 N CB -0.605 38.066 38.487 0.306 0.000 1.044 236 N HN 0.352 nan 8.380 nan 0.000 0.422 237 Y N -0.952 119.485 120.300 0.229 0.000 2.535 237 Y HA 0.328 4.739 4.550 -0.232 0.000 0.341 237 Y C -1.863 174.093 175.900 0.094 0.000 1.041 237 Y CA -1.696 56.521 58.100 0.194 0.000 1.307 237 Y CB 2.248 40.916 38.460 0.347 0.000 1.095 237 Y HN 0.044 nan 8.280 nan 0.000 0.534 238 P HA -0.083 nan 4.420 nan 0.000 0.226 238 P C 0.823 178.169 177.300 0.076 0.000 1.153 238 P CA 1.098 64.233 63.100 0.059 0.000 0.777 238 P CB 0.442 32.152 31.700 0.017 0.000 0.794 239 N N -0.112 118.669 118.700 0.136 0.000 2.137 239 N HA -0.131 4.447 4.740 -0.269 0.000 0.190 239 N C 1.506 177.076 175.510 0.101 0.000 1.017 239 N CA 1.878 55.002 53.050 0.123 0.000 0.859 239 N CB -0.707 37.881 38.487 0.169 0.000 1.002 239 N HN 0.243 nan 8.380 nan 0.000 0.428 240 G N 0.671 109.541 108.800 0.117 0.000 2.464 240 G HA2 -0.230 3.568 3.960 -0.269 0.000 0.216 240 G HA3 -0.230 3.568 3.960 -0.269 0.000 0.216 240 G C -0.802 174.174 174.900 0.127 0.000 1.186 240 G CA 0.001 45.135 45.100 0.056 0.000 1.010 240 G HN 0.264 nan 8.290 nan 0.000 0.585 241 K N -0.138 120.316 120.400 0.089 0.000 4.823 241 K HA -0.101 4.057 4.320 -0.269 0.000 0.357 241 K C -2.471 174.243 176.600 0.190 0.000 1.055 241 K CA 1.024 57.382 56.287 0.118 0.000 1.110 241 K CB -1.348 31.226 32.500 0.123 0.000 1.617 241 K HN 0.503 nan 8.250 nan 0.000 0.424 242 P HA 0.084 nan 4.420 nan 0.000 0.267 242 P C -0.323 177.086 177.300 0.181 0.000 1.200 242 P CA 0.401 63.569 63.100 0.114 0.000 0.772 242 P CB 0.584 32.300 31.700 0.027 0.000 0.855 243 E N 0.476 120.831 120.200 0.259 0.000 2.392 243 E HA 0.371 4.559 4.350 -0.269 0.000 0.269 243 E C -1.107 175.578 176.600 0.142 0.000 0.924 243 E CA -0.693 55.819 56.400 0.188 0.000 0.784 243 E CB 1.759 31.564 29.700 0.175 0.000 1.292 243 E HN 0.495 nan 8.360 nan 0.000 0.447 244 H N 1.190 120.268 119.070 0.014 0.000 2.762 244 H HA 0.324 4.719 4.556 -0.268 0.000 0.310 244 H C -0.170 175.123 175.328 -0.059 0.000 1.004 244 H CA -0.150 55.855 56.048 -0.072 0.000 1.267 244 H CB 0.260 29.927 29.762 -0.157 0.000 1.437 244 H HN 0.365 nan 8.280 nan 0.000 0.498 245 L N 2.416 123.568 121.223 -0.118 0.000 2.840 245 L HA 0.315 4.494 4.340 -0.269 0.000 0.249 245 L C -0.259 176.597 176.870 -0.023 0.000 1.119 245 L CA -0.089 54.804 54.840 0.088 0.000 0.930 245 L CB 0.550 42.724 42.059 0.192 0.000 1.295 245 L HN 0.488 nan 8.230 nan 0.000 0.534 246 D N 0.090 120.314 120.400 -0.294 0.000 2.225 246 D HA 0.479 4.958 4.640 -0.269 0.000 0.248 246 D C -1.105 174.923 176.300 -0.454 0.000 1.096 246 D CA 0.350 54.229 54.000 -0.202 0.000 0.863 246 D CB 0.902 41.644 40.800 -0.097 0.000 1.156 246 D HN -0.114 nan 8.370 nan 0.000 0.450 247 Y N 0.519 120.826 120.300 0.011 0.000 2.562 247 Y HA 0.497 4.886 4.550 -0.268 0.000 0.345 247 Y C -0.275 175.451 175.900 -0.290 0.000 1.045 247 Y CA -1.431 56.555 58.100 -0.191 0.000 1.028 247 Y CB 1.520 39.698 38.460 -0.470 0.000 1.297 247 Y HN 0.262 nan 8.280 nan 0.000 0.463 248 I N 0.296 120.736 120.570 -0.218 0.000 2.498 248 I HA 0.763 4.772 4.170 -0.269 0.000 0.290 248 I C -1.884 174.081 176.117 -0.253 0.000 1.032 248 I CA -0.415 60.792 61.300 -0.156 0.000 1.073 248 I CB 1.402 39.401 38.000 -0.002 0.000 1.251 248 I HN 0.516 nan 8.210 nan 0.000 0.426 249 F N 2.578 122.632 119.950 0.173 0.000 2.835 249 F HA 0.777 5.143 4.527 -0.269 0.000 0.373 249 F C 0.139 175.960 175.800 0.035 0.000 1.209 249 F CA -0.642 57.410 58.000 0.087 0.000 1.082 249 F CB 2.237 41.254 39.000 0.027 0.000 1.472 249 F HN 0.584 nan 8.300 nan 0.000 0.519 250 T N -2.291 112.376 114.554 0.188 0.000 2.916 250 T HA 0.313 4.501 4.350 -0.269 0.000 0.305 250 T C -1.425 173.258 174.700 -0.028 0.000 1.119 250 T CA -0.944 61.128 62.100 -0.047 0.000 1.008 250 T CB 1.680 70.413 68.868 -0.225 0.000 1.129 250 T HN 0.474 nan 8.240 nan 0.000 0.480 251 D N 1.125 121.499 120.400 -0.044 0.000 2.458 251 D HA 0.126 4.605 4.640 -0.269 0.000 0.243 251 D C 1.514 177.813 176.300 -0.001 0.000 1.146 251 D CA -0.094 53.898 54.000 -0.014 0.000 0.877 251 D CB 0.983 41.794 40.800 0.018 0.000 1.176 251 D HN 0.704 nan 8.370 nan 0.000 0.461 252 K N 1.992 122.373 120.400 -0.032 0.000 2.211 252 K HA -0.098 4.060 4.320 -0.269 0.000 0.203 252 K C 0.430 177.009 176.600 -0.035 0.000 1.050 252 K CA 0.916 57.175 56.287 -0.047 0.000 0.945 252 K CB 0.270 32.723 32.500 -0.077 0.000 0.732 252 K HN 0.314 nan 8.250 nan 0.000 0.451 253 D N 0.237 120.629 120.400 -0.014 0.000 2.328 253 D HA 0.080 4.559 4.640 -0.269 0.000 0.221 253 D C -0.336 175.833 176.300 -0.219 0.000 1.072 253 D CA 0.326 54.270 54.000 -0.093 0.000 0.850 253 D CB 0.182 40.919 40.800 -0.106 0.000 0.922 253 D HN 0.320 nan 8.370 nan 0.000 0.516 254 H N -0.477 118.548 119.070 -0.076 0.000 2.864 254 H HA 0.209 4.604 4.556 -0.269 0.000 0.354 254 H C 0.165 175.450 175.328 -0.072 0.000 1.208 254 H CA -0.804 55.200 56.048 -0.075 0.000 1.191 254 H CB 1.120 30.831 29.762 -0.085 0.000 1.889 254 H HN -0.355 nan 8.280 nan 0.000 0.574 255 K N 1.744 122.191 120.400 0.078 0.000 2.473 255 K HA -0.096 4.063 4.320 -0.269 0.000 0.277 255 K C -0.675 175.912 176.600 -0.021 0.000 1.052 255 K CA 0.419 56.717 56.287 0.018 0.000 1.114 255 K CB 0.210 32.730 32.500 0.033 0.000 0.869 255 K HN 0.565 nan 8.250 nan 0.000 0.481 256 Q N 5.040 124.823 119.800 -0.028 0.000 2.271 256 Q HA 0.369 4.548 4.340 -0.269 0.000 0.258 256 Q C -2.299 173.683 176.000 -0.030 0.000 0.936 256 Q CA -1.783 53.992 55.803 -0.046 0.000 0.909 256 Q CB 1.321 30.038 28.738 -0.034 0.000 1.253 256 Q HN 0.372 nan 8.270 nan 0.000 0.440 257 P HA 0.075 nan 4.420 nan 0.000 0.272 257 P C -0.136 177.176 177.300 0.019 0.000 1.223 257 P CA -0.231 62.878 63.100 0.015 0.000 0.784 257 P CB 0.848 32.578 31.700 0.049 0.000 0.923 258 K N 0.783 121.203 120.400 0.033 0.000 1.971 258 K HA -0.200 3.958 4.320 -0.269 0.000 0.221 258 K C 0.739 177.352 176.600 0.022 0.000 1.050 258 K CA 1.617 57.920 56.287 0.027 0.000 0.967 258 K CB -0.171 32.351 32.500 0.037 0.000 0.733 258 K HN 0.377 nan 8.250 nan 0.000 0.445 259 Q N 0.793 120.611 119.800 0.030 0.000 3.064 259 Q HA 0.240 4.418 4.340 -0.269 0.000 0.258 259 Q C -1.509 174.486 176.000 -0.009 0.000 0.972 259 Q CA -0.036 55.775 55.803 0.014 0.000 0.761 259 Q CB 0.655 29.410 28.738 0.027 0.000 1.281 259 Q HN 0.184 nan 8.270 nan 0.000 0.455 260 L N 3.136 124.349 121.223 -0.018 0.000 2.410 260 L HA 0.460 4.639 4.340 -0.269 0.000 0.273 260 L C -0.642 176.138 176.870 -0.151 0.000 1.144 260 L CA -0.038 54.774 54.840 -0.048 0.000 0.863 260 L CB 0.515 42.584 42.059 0.018 0.000 1.140 260 L HN 0.460 nan 8.230 nan 0.000 0.463 261 V N 3.880 123.608 119.914 -0.310 0.000 2.789 261 V HA 0.550 4.508 4.120 -0.269 0.000 0.311 261 V C -0.754 175.089 176.094 -0.418 0.000 1.073 261 V CA -0.987 61.081 62.300 -0.386 0.000 0.921 261 V CB 2.202 33.787 31.823 -0.396 0.000 1.009 261 V HN 0.803 nan 8.190 nan 0.000 0.426 262 N N 3.537 122.085 118.700 -0.253 0.000 2.422 262 N HA 0.402 4.981 4.740 -0.269 0.000 0.266 262 N C -0.733 174.790 175.510 0.022 0.000 1.007 262 N CA -0.123 52.878 53.050 -0.081 0.000 0.941 262 N CB 1.538 40.084 38.487 0.099 0.000 1.115 262 N HN 0.955 nan 8.380 nan 0.000 0.492 263 E N 1.980 122.202 120.200 0.037 0.000 2.158 263 E HA 0.320 4.509 4.350 -0.269 0.000 0.271 263 E C -1.056 175.592 176.600 0.080 0.000 0.911 263 E CA -0.734 55.738 56.400 0.120 0.000 0.767 263 E CB 1.006 30.844 29.700 0.231 0.000 1.120 263 E HN 0.167 nan 8.360 nan 0.000 0.405 264 V N 5.112 125.069 119.914 0.072 0.000 2.455 264 V HA 0.131 4.089 4.120 -0.269 0.000 0.273 264 V C 0.107 176.151 176.094 -0.084 0.000 1.045 264 V CA -0.525 61.768 62.300 -0.010 0.000 0.976 264 V CB 1.113 32.947 31.823 0.020 0.000 0.993 264 V HN 0.501 nan 8.190 nan 0.000 0.475 265 V N 4.853 124.674 119.914 -0.157 0.000 2.509 265 V HA 0.331 4.290 4.120 -0.269 0.000 0.284 265 V C 1.063 176.939 176.094 -0.363 0.000 1.047 265 V CA 0.196 62.374 62.300 -0.205 0.000 0.952 265 V CB 1.707 33.411 31.823 -0.200 0.000 0.988 265 V HN 1.034 nan 8.190 nan 0.000 0.469 266 T N -0.296 114.034 114.554 -0.374 0.000 3.182 266 T HA 0.222 4.410 4.350 -0.269 0.000 0.277 266 T C 0.347 174.969 174.700 -0.131 0.000 1.013 266 T CA -0.306 61.460 62.100 -0.557 0.000 0.900 266 T CB -0.054 68.406 68.868 -0.680 0.000 1.098 266 T HN 0.666 nan 8.240 nan 0.000 0.543 267 E N 1.786 121.994 120.200 0.013 0.000 2.442 267 E HA 0.126 4.315 4.350 -0.269 0.000 0.262 267 E C -0.565 176.298 176.600 0.439 0.000 1.004 267 E CA 0.315 56.845 56.400 0.216 0.000 0.928 267 E CB 0.477 30.341 29.700 0.273 0.000 0.937 267 E HN 0.442 nan 8.360 nan 0.000 0.446 268 K N 3.981 124.573 120.400 0.321 0.000 2.443 268 K HA 0.494 4.652 4.320 -0.269 0.000 0.251 268 K C -2.535 174.053 176.600 -0.020 0.000 0.972 268 K CA -1.891 54.451 56.287 0.092 0.000 0.833 268 K CB 1.956 34.488 32.500 0.053 0.000 1.317 268 K HN 0.391 nan 8.250 nan 0.000 0.441 269 P HA 0.274 nan 4.420 nan 0.000 0.283 269 P C -1.278 176.027 177.300 0.008 0.000 1.278 269 P CA -0.887 62.131 63.100 -0.136 0.000 0.834 269 P CB 0.625 32.144 31.700 -0.302 0.000 1.150 270 K N 1.256 121.696 120.400 0.065 0.000 2.451 270 K HA 0.157 4.315 4.320 -0.269 0.000 0.280 270 K C -2.034 174.628 176.600 0.102 0.000 1.020 270 K CA -1.012 55.318 56.287 0.071 0.000 1.008 270 K CB -0.871 31.675 32.500 0.077 0.000 0.917 270 K HN 0.366 nan 8.250 nan 0.000 0.478 271 P HA -0.134 nan 4.420 nan 0.000 0.261 271 P C -1.027 176.327 177.300 0.090 0.000 1.173 271 P CA 0.288 63.383 63.100 -0.008 0.000 0.760 271 P CB 0.168 31.824 31.700 -0.072 0.000 0.783 272 W N 2.696 124.023 121.300 0.045 0.000 2.578 272 W HA 0.658 5.159 4.660 -0.265 0.000 0.364 272 W C -1.046 175.526 176.519 0.088 0.000 1.144 272 W CA -1.044 56.340 57.345 0.066 0.000 1.242 272 W CB 0.619 30.128 29.460 0.081 0.000 1.382 272 W HN 0.159 nan 8.180 nan 0.000 0.625 273 D N 0.668 121.322 120.400 0.422 0.000 2.278 273 D HA 0.377 4.855 4.640 -0.269 0.000 0.245 273 D C -1.588 174.988 176.300 0.459 0.000 1.052 273 D CA -0.706 53.454 54.000 0.267 0.000 0.834 273 D CB 2.114 43.009 40.800 0.159 0.000 1.194 273 D HN 0.472 nan 8.370 nan 0.000 0.481 274 V N 4.125 124.263 119.914 0.373 0.000 2.380 274 V HA 0.337 4.295 4.120 -0.269 0.000 0.268 274 V C -1.096 175.148 176.094 0.250 0.000 1.008 274 V CA -0.449 62.059 62.300 0.348 0.000 0.823 274 V CB 0.352 32.442 31.823 0.446 0.000 1.053 274 V HN 0.708 nan 8.190 nan 0.000 0.446 275 D N 4.497 125.007 120.400 0.184 0.000 2.739 275 D HA -0.158 4.321 4.640 -0.269 0.000 0.240 275 D C 1.198 177.615 176.300 0.195 0.000 1.114 275 D CA 1.742 55.839 54.000 0.163 0.000 0.695 275 D CB -1.294 39.595 40.800 0.148 0.000 1.078 275 D HN 1.509 nan 8.370 nan 0.000 0.434 276 G N -1.199 107.660 108.800 0.099 0.000 2.383 276 G HA2 -0.383 3.416 3.960 -0.269 0.000 0.229 276 G HA3 -0.383 3.416 3.960 -0.269 0.000 0.229 276 G C 0.254 175.070 174.900 -0.141 0.000 1.089 276 G CA 0.147 45.222 45.100 -0.042 0.000 0.640 276 G HN 0.423 nan 8.290 nan 0.000 0.510 277 Y N 1.218 121.476 120.300 -0.070 0.000 2.442 277 Y HA 0.466 4.864 4.550 -0.253 0.000 0.330 277 Y C 0.863 176.531 175.900 -0.387 0.000 1.129 277 Y CA -0.352 57.629 58.100 -0.199 0.000 1.365 277 Y CB 1.331 39.730 38.460 -0.101 0.000 1.233 277 Y HN 0.137 nan 8.280 nan 0.000 0.529 278 V N 4.988 124.586 119.914 -0.526 0.000 2.483 278 V HA 0.431 4.390 4.120 -0.269 0.000 0.295 278 V C -0.699 174.764 176.094 -1.052 0.000 1.035 278 V CA -1.060 60.875 62.300 -0.610 0.000 0.896 278 V CB 0.975 32.576 31.823 -0.370 0.000 0.986 278 V HN 0.636 nan 8.190 nan 0.000 0.447 279 Y N 1.950 121.810 120.300 -0.734 0.000 2.715 279 Y HA 0.553 4.911 4.550 -0.320 0.000 0.331 279 Y C 0.327 175.681 175.900 -0.911 0.000 1.197 279 Y CA -1.209 56.409 58.100 -0.804 0.000 1.079 279 Y CB 1.920 39.821 38.460 -0.932 0.000 1.298 279 Y HN 0.628 nan 8.280 nan 0.000 0.477 280 N N 0.095 118.554 118.700 -0.401 0.000 2.635 280 N HA 0.141 4.720 4.740 -0.269 0.000 0.252 280 N C -2.009 173.518 175.510 0.029 0.000 1.589 280 N CA -0.264 52.697 53.050 -0.149 0.000 0.828 280 N CB 0.680 39.112 38.487 -0.092 0.000 1.403 280 N HN 0.634 nan 8.380 nan 0.000 0.518 281 D N 0.140 120.682 120.400 0.236 0.000 2.947 281 D HA 0.242 4.720 4.640 -0.269 0.000 0.224 281 D C 0.550 177.029 176.300 0.299 0.000 1.230 281 D CA -0.472 53.639 54.000 0.185 0.000 0.871 281 D CB 1.497 42.362 40.800 0.109 0.000 1.671 281 D HN -0.095 nan 8.370 nan 0.000 0.507 282 F N 0.803 120.940 119.950 0.311 0.000 2.287 282 F HA -0.114 4.253 4.527 -0.266 0.000 0.301 282 F C 1.603 177.450 175.800 0.077 0.000 1.069 282 F CA 0.867 58.987 58.000 0.200 0.000 1.372 282 F CB 0.173 39.365 39.000 0.319 0.000 1.056 282 F HN 0.157 nan 8.300 nan 0.000 0.523 283 S N -1.270 114.592 115.700 0.269 0.000 2.655 283 S HA 0.145 4.453 4.470 -0.269 0.000 0.266 283 S C -0.176 174.404 174.600 -0.033 0.000 1.149 283 S CA -0.294 57.973 58.200 0.111 0.000 0.818 283 S CB 0.546 63.783 63.200 0.061 0.000 1.130 283 S HN 0.158 nan 8.310 nan 0.000 0.476 284 D N 0.261 120.513 120.400 -0.247 0.000 2.363 284 D HA 0.044 4.523 4.640 -0.269 0.000 0.220 284 D C 0.345 176.570 176.300 -0.125 0.000 0.994 284 D CA 0.774 54.597 54.000 -0.295 0.000 0.890 284 D CB -0.377 40.129 40.800 -0.490 0.000 0.906 284 D HN 0.561 nan 8.370 nan 0.000 0.530 285 H N -0.866 118.114 119.070 -0.150 0.000 2.533 285 H HA 0.259 4.652 4.556 -0.272 0.000 0.343 285 H C -0.617 174.617 175.328 -0.157 0.000 1.160 285 H CA -0.741 55.249 56.048 -0.096 0.000 1.218 285 H CB 1.260 31.052 29.762 0.050 0.000 1.566 285 H HN -0.030 nan 8.280 nan 0.000 0.522 286 Y N 1.374 121.650 120.300 -0.040 0.000 2.320 286 Y HA 0.175 4.566 4.550 -0.265 0.000 0.324 286 Y C -1.855 173.754 175.900 -0.484 0.000 1.190 286 Y CA -2.183 55.760 58.100 -0.263 0.000 1.215 286 Y CB 0.836 39.150 38.460 -0.244 0.000 1.221 286 Y HN 0.476 nan 8.280 nan 0.000 0.486 287 P HA 0.184 nan 4.420 nan 0.000 0.274 287 P C -0.883 176.249 177.300 -0.279 0.000 1.231 287 P CA -0.279 62.424 63.100 -0.663 0.000 0.790 287 P CB 0.770 31.913 31.700 -0.929 0.000 0.951 288 I N -1.840 118.636 120.570 -0.157 0.000 2.474 288 I HA 0.554 4.562 4.170 -0.269 0.000 0.294 288 I C -0.689 175.417 176.117 -0.019 0.000 1.005 288 I CA -1.069 60.187 61.300 -0.074 0.000 1.113 288 I CB 2.176 40.137 38.000 -0.064 0.000 1.289 288 I HN 0.082 nan 8.210 nan 0.000 0.436 289 K N 4.651 125.076 120.400 0.043 0.000 2.087 289 K HA 0.830 4.989 4.320 -0.269 0.000 0.255 289 K C -0.647 175.998 176.600 0.074 0.000 0.988 289 K CA -0.826 55.532 56.287 0.119 0.000 0.915 289 K CB 1.943 34.594 32.500 0.253 0.000 1.043 289 K HN 0.830 nan 8.250 nan 0.000 0.457 290 A N 1.981 124.854 122.820 0.088 0.000 2.449 290 A HA 0.731 4.889 4.320 -0.269 0.000 0.302 290 A C -1.747 175.888 177.584 0.085 0.000 1.048 290 A CA -0.727 51.274 52.037 -0.059 0.000 0.708 290 A CB 0.763 19.736 19.000 -0.045 0.000 1.274 290 A HN 0.752 nan 8.150 nan 0.000 0.410 291 Y N -1.326 118.995 120.300 0.034 0.000 2.638 291 Y HA 0.691 5.079 4.550 -0.270 0.000 0.334 291 Y C -0.202 175.732 175.900 0.056 0.000 1.182 291 Y CA -0.884 57.239 58.100 0.038 0.000 1.102 291 Y CB 0.220 38.695 38.460 0.024 0.000 1.343 291 Y HN 0.507 nan 8.280 nan 0.000 0.463 292 S N 0.000 115.828 115.700 0.214 0.000 2.498 292 S HA 0.000 4.308 4.470 -0.269 0.000 0.327 292 S CA 0.000 58.289 58.200 0.148 0.000 1.107 292 S CB 0.000 63.271 63.200 0.118 0.000 0.593 292 S HN 0.000 nan 8.310 nan 0.000 0.517