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_A 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 KAYSK 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 0.000 176.333 176.300 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 0.231 121.480 121.223 0.044 0.000 2.334 10 L HA 0.514 4.861 4.340 0.011 0.000 0.270 10 L C 0.236 177.075 176.870 -0.052 0.000 1.018 10 L CA -0.683 54.096 54.840 -0.101 0.000 0.811 10 L CB 1.716 43.549 42.059 -0.375 0.000 1.271 10 L HN -0.292 nan 8.230 nan 0.000 0.443 11 K N 3.843 124.229 120.400 -0.024 0.000 2.464 11 K HA 0.529 4.855 4.320 0.011 0.000 0.252 11 K C -1.145 175.454 176.600 -0.002 0.000 1.000 11 K CA -0.330 55.981 56.287 0.040 0.000 0.951 11 K CB 1.215 33.758 32.500 0.072 0.000 1.183 11 K HN 0.378 nan 8.250 nan 0.000 0.445 12 L N 1.817 123.013 121.223 -0.046 0.000 2.331 12 L HA 0.677 5.024 4.340 0.011 0.000 0.268 12 L C -0.174 176.672 176.870 -0.040 0.000 1.015 12 L CA -1.462 53.323 54.840 -0.091 0.000 0.807 12 L CB 1.607 43.558 42.059 -0.180 0.000 1.293 12 L HN 0.191 nan 8.230 nan 0.000 0.451 13 V N 0.174 120.034 119.914 -0.090 0.000 2.808 13 V HA 0.322 4.449 4.120 0.011 0.000 0.308 13 V C -0.642 175.380 176.094 -0.119 0.000 1.099 13 V CA -0.451 61.810 62.300 -0.065 0.000 0.920 13 V CB 2.119 33.926 31.823 -0.026 0.000 1.014 13 V HN 0.787 nan 8.190 nan 0.000 0.425 14 S N 3.553 119.211 115.700 -0.070 0.000 2.640 14 S HA 0.562 5.039 4.470 0.011 0.000 0.320 14 S C -1.091 173.517 174.600 0.014 0.000 1.097 14 S CA -0.432 57.732 58.200 -0.060 0.000 1.092 14 S CB 0.347 63.524 63.200 -0.037 0.000 0.988 14 S HN 0.905 nan 8.310 nan 0.000 0.470 15 H N 4.213 123.255 119.070 -0.047 0.000 2.505 15 H HA 0.385 4.948 4.556 0.011 0.000 0.338 15 H C -0.260 175.078 175.328 0.017 0.000 1.057 15 H CA -0.868 55.199 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 0.570 nan 8.280 nan 0.000 0.499 16 N N 4.775 123.632 118.700 0.261 0.000 2.415 16 N HA -0.042 4.705 4.740 0.011 0.000 0.250 16 N C 1.042 176.497 175.510 -0.093 0.000 1.127 16 N CA 0.036 53.054 53.050 -0.053 0.000 0.945 16 N CB 0.982 39.252 38.487 -0.362 0.000 1.196 16 N HN 0.565 nan 8.380 nan 0.000 0.499 17 V N 2.557 122.356 119.914 -0.192 0.000 3.306 17 V HA 0.044 4.170 4.120 0.011 0.000 0.264 17 V C 0.605 176.632 176.094 -0.112 0.000 1.149 17 V CA 0.169 62.292 62.300 -0.294 0.000 1.143 17 V CB -1.585 30.074 31.823 -0.274 0.000 0.767 17 V HN 0.697 nan 8.190 nan 0.000 0.476 18 Y N -0.432 119.717 120.300 -0.252 0.000 3.178 18 Y HA -0.234 4.323 4.550 0.012 0.000 0.200 18 Y C 0.395 176.181 175.900 -0.189 0.000 1.427 18 Y CA 0.239 58.208 58.100 -0.218 0.000 1.250 18 Y CB -1.734 36.588 38.460 -0.230 0.000 1.421 18 Y HN 0.466 nan 8.280 nan 0.000 0.506 19 M N 2.401 121.864 119.600 -0.229 0.000 3.590 19 M HA 0.329 4.816 4.480 0.011 0.000 0.214 19 M C -0.147 176.086 176.300 -0.111 0.000 1.306 19 M CA 0.255 55.422 55.300 -0.221 0.000 1.479 19 M CB -0.234 32.231 32.600 -0.224 0.000 1.083 19 M HN 0.256 nan 8.290 nan 0.000 0.617 20 L N -0.401 120.672 121.223 -0.248 0.000 2.492 20 L HA 0.071 4.418 4.340 0.011 0.000 0.280 20 L C 1.072 177.978 176.870 0.059 0.000 1.240 20 L CA -0.182 54.562 54.840 -0.160 0.000 0.831 20 L CB 0.230 41.958 42.059 -0.552 0.000 1.100 20 L HN 0.385 nan 8.230 nan 0.000 0.505 21 S N 0.081 115.910 115.700 0.214 0.000 2.544 21 S HA -0.019 4.458 4.470 0.011 0.000 0.290 21 S C 1.300 176.050 174.600 0.250 0.000 1.276 21 S CA -0.193 58.151 58.200 0.239 0.000 1.075 21 S CB 0.443 63.788 63.200 0.242 0.000 0.849 21 S HN 0.761 nan 8.310 nan 0.000 0.494 22 T N 2.726 117.375 114.554 0.157 0.000 3.113 22 T HA -0.009 4.348 4.350 0.011 0.000 0.263 22 T C 1.475 176.239 174.700 0.107 0.000 1.143 22 T CA 0.766 62.959 62.100 0.155 0.000 1.090 22 T CB -0.171 68.818 68.868 0.201 0.000 0.922 22 T HN 0.431 nan 8.240 nan 0.000 0.521 23 V N 0.418 120.381 119.914 0.082 0.000 2.500 23 V HA 0.157 4.284 4.120 0.011 0.000 0.243 23 V C 2.109 178.173 176.094 -0.050 0.000 1.039 23 V CA 0.890 63.204 62.300 0.023 0.000 1.053 23 V CB -0.279 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 -1.397 119.759 121.223 -0.111 0.000 2.554 24 L HA 0.207 4.554 4.340 0.011 0.000 0.225 24 L C -0.001 176.415 176.870 -0.757 0.000 1.104 24 L CA 0.907 55.476 54.840 -0.452 0.000 0.866 24 L CB -0.050 41.642 42.059 -0.613 0.000 1.047 24 L HN 0.386 nan 8.230 nan 0.000 0.468 25 Y N -2.723 117.596 120.300 0.032 0.000 2.569 25 Y HA 0.338 4.894 4.550 0.011 0.000 0.310 25 Y C -2.006 173.906 175.900 0.021 0.000 1.021 25 Y CA -2.004 56.121 58.100 0.042 0.000 1.152 25 Y CB -0.052 38.490 38.460 0.138 0.000 1.140 25 Y HN -0.073 nan 8.280 nan 0.000 0.621 26 P HA -0.090 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 1.395 64.527 63.100 0.053 0.000 0.790 26 P CB 0.256 31.961 31.700 0.008 0.000 0.780 27 N N -1.384 117.257 118.700 -0.098 0.000 3.112 27 N HA 0.188 4.935 4.740 0.011 0.000 0.270 27 N C -0.506 174.786 175.510 -0.362 0.000 1.385 27 N CA -0.310 52.629 53.050 -0.184 0.000 0.986 27 N CB -0.012 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 0.023 121.338 121.300 0.025 0.000 2.324 28 W HA 0.255 4.921 4.660 0.010 0.000 0.316 28 W C 1.009 177.549 176.519 0.034 0.000 0.927 28 W CA -0.791 56.555 57.345 0.002 0.000 1.438 28 W CB 1.154 30.553 29.460 -0.101 0.000 1.085 28 W HN 0.371 nan 8.180 nan 0.000 0.532 29 G N 1.758 110.706 108.800 0.246 0.000 2.272 29 G HA2 -0.390 3.577 3.960 0.011 0.000 0.280 29 G HA3 -0.390 3.577 3.960 0.011 0.000 0.280 29 G C 0.653 175.522 174.900 -0.052 0.000 1.067 29 G CA 0.662 45.817 45.100 0.093 0.000 0.902 29 G HN 0.293 nan 8.290 nan 0.000 0.500 30 Q N -1.242 118.568 119.800 0.018 0.000 2.096 30 Q HA -0.082 4.265 4.340 0.011 0.000 0.204 30 Q C 2.148 178.032 176.000 -0.193 0.000 0.982 30 Q CA 2.313 58.043 55.803 -0.121 0.000 0.850 30 Q CB -0.238 28.405 28.738 -0.159 0.000 0.901 30 Q HN 0.791 nan 8.270 nan 0.000 0.422 31 Y N 0.062 120.305 120.300 -0.096 0.000 2.220 31 Y HA -0.160 4.397 4.550 0.011 0.000 0.291 31 Y C 2.258 178.083 175.900 -0.125 0.000 1.129 31 Y CA 1.208 59.252 58.100 -0.093 0.000 1.161 31 Y CB -0.077 38.349 38.460 -0.057 0.000 0.997 31 Y HN -0.044 nan 8.280 nan 0.000 0.522 32 K N 0.757 121.155 120.400 -0.004 0.000 2.020 32 K HA -0.186 4.141 4.320 0.011 0.000 0.212 32 K C 2.077 178.535 176.600 -0.236 0.000 1.050 32 K CA 1.692 57.897 56.287 -0.138 0.000 0.929 32 K CB -0.185 32.150 32.500 -0.274 0.000 0.714 32 K HN 0.106 nan 8.250 nan 0.000 0.443 33 R N -0.491 119.780 120.500 -0.382 0.000 2.120 33 R HA -0.062 4.284 4.340 0.011 0.000 0.234 33 R C 2.271 178.490 176.300 -0.135 0.000 1.123 33 R CA 1.058 56.952 56.100 -0.343 0.000 0.975 33 R CB -0.382 29.675 30.300 -0.406 0.000 0.866 33 R HN 0.288 nan 8.270 nan 0.000 0.446 34 A N 1.401 124.128 122.820 -0.155 0.000 1.978 34 A HA -0.200 4.127 4.320 0.011 0.000 0.220 34 A C 1.464 179.005 177.584 -0.072 0.000 1.170 34 A CA 1.750 53.699 52.037 -0.147 0.000 0.636 34 A CB -0.253 18.630 19.000 -0.194 0.000 0.810 34 A HN 0.171 nan 8.150 nan 0.000 0.448 35 D N -0.173 120.205 120.400 -0.038 0.000 2.103 35 D HA -0.080 4.567 4.640 0.011 0.000 0.199 35 D C 1.942 178.278 176.300 0.059 0.000 0.978 35 D CA 0.676 54.680 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 0.205 nan 8.370 nan 0.000 0.464 36 L N 1.087 122.360 121.223 0.083 0.000 2.013 36 L HA -0.151 4.196 4.340 0.011 0.000 0.212 36 L C 2.538 179.669 176.870 0.435 0.000 1.073 36 L CA 1.238 56.223 54.840 0.242 0.000 0.753 36 L CB -1.195 40.960 42.059 0.160 0.000 0.890 36 L HN 0.115 nan 8.230 nan 0.000 0.432 37 I N -0.612 120.158 120.570 0.334 0.000 2.226 37 I HA -0.231 3.946 4.170 0.011 0.000 0.245 37 I C 2.531 178.616 176.117 -0.054 0.000 1.100 37 I CA 1.344 62.714 61.300 0.117 0.000 1.374 37 I CB -0.753 37.286 38.000 0.064 0.000 1.057 37 I HN 0.313 nan 8.210 nan 0.000 0.413 38 G N -0.210 108.584 108.800 -0.010 0.000 2.422 38 G HA2 -0.244 3.723 3.960 0.011 0.000 0.218 38 G HA3 -0.244 3.723 3.960 0.011 0.000 0.218 38 G C 1.455 176.350 174.900 -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 0.514 120.341 119.800 0.046 0.000 2.322 39 Q HA 0.239 4.585 4.340 0.011 0.000 0.203 39 Q C 1.387 177.441 176.000 0.089 0.000 0.923 39 Q CA -0.056 55.787 55.803 0.066 0.000 0.949 39 Q CB 0.363 29.157 28.738 0.093 0.000 1.039 39 Q HN 0.548 nan 8.270 nan 0.000 0.496 40 S N -2.328 113.390 115.700 0.030 0.000 2.661 40 S HA 0.324 4.801 4.470 0.011 0.000 0.265 40 S C 0.906 175.475 174.600 -0.053 0.000 1.225 40 S CA -0.408 57.804 58.200 0.021 0.000 0.986 40 S CB 1.390 64.413 63.200 -0.295 0.000 1.008 40 S HN 0.043 nan 8.310 nan 0.000 0.565 41 S N -0.228 115.485 115.700 0.023 0.000 2.502 41 S HA 0.118 4.595 4.470 0.011 0.000 0.215 41 S C 1.277 175.885 174.600 0.014 0.000 1.009 41 S CA 0.165 58.385 58.200 0.034 0.000 0.908 41 S CB -0.447 62.813 63.200 0.099 0.000 0.801 41 S HN 0.833 nan 8.310 nan 0.000 0.505 42 Y N 1.729 121.997 120.300 -0.053 0.000 2.365 42 Y HA 0.200 4.757 4.550 0.012 0.000 0.293 42 Y C 1.652 177.530 175.900 -0.036 0.000 1.119 42 Y CA 0.207 58.274 58.100 -0.056 0.000 1.203 42 Y CB -0.870 37.530 38.460 -0.100 0.000 1.026 42 Y HN 0.198 nan 8.280 nan 0.000 0.549 43 I N 1.031 121.133 120.570 -0.781 0.000 3.001 43 I HA 0.029 4.205 4.170 0.011 0.000 0.268 43 I C 0.578 176.665 176.117 -0.050 0.000 1.267 43 I CA -0.157 60.879 61.300 -0.439 0.000 1.472 43 I CB -1.237 36.482 38.000 -0.468 0.000 1.089 43 I HN 0.228 nan 8.210 nan 0.000 0.468 44 K N 0.794 121.171 120.400 -0.038 0.000 2.098 44 K HA 0.323 4.649 4.320 0.011 0.000 0.258 44 K C 0.281 176.914 176.600 0.054 0.000 0.973 44 K CA -0.722 55.593 56.287 0.046 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 0.967 119.684 118.700 0.028 0.000 2.738 45 N HA -0.192 4.554 4.740 0.011 0.000 0.249 45 N C -1.666 173.887 175.510 0.070 0.000 1.047 45 N CA 0.803 53.861 53.050 0.014 0.000 0.707 45 N CB -1.476 37.010 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 5.173 4.740 0.011 0.000 0.294 46 N C 0.317 175.999 175.510 0.286 0.000 1.279 46 N CA -0.720 52.457 53.050 0.212 0.000 0.867 46 N CB 0.699 39.306 38.487 0.200 0.000 1.329 46 N HN -0.067 nan 8.380 nan 0.000 0.557 47 D N -0.628 119.931 120.400 0.266 0.000 2.431 47 D HA 0.175 4.822 4.640 0.011 0.000 0.235 47 D C -0.347 176.170 176.300 0.362 0.000 0.980 47 D CA 0.911 55.111 54.000 0.333 0.000 0.912 47 D CB 0.629 41.562 40.800 0.221 0.000 1.056 47 D HN 0.079 nan 8.370 nan 0.000 0.494 48 V N 1.048 121.053 119.914 0.153 0.000 2.760 48 V HA 0.436 4.562 4.120 0.011 0.000 0.309 48 V C -0.619 175.353 176.094 -0.203 0.000 1.077 48 V CA -0.837 61.464 62.300 0.002 0.000 0.910 48 V CB 3.016 34.809 31.823 -0.049 0.000 1.008 48 V HN -0.250 nan 8.190 nan 0.000 0.424 49 V N 5.397 125.075 119.914 -0.393 0.000 2.531 49 V HA 0.554 4.680 4.120 0.011 0.000 0.301 49 V C -0.503 175.230 176.094 -0.600 0.000 1.034 49 V CA -0.412 61.533 62.300 -0.591 0.000 0.865 49 V CB 1.918 33.175 31.823 -0.943 0.000 0.995 49 V HN 0.703 nan 8.190 nan 0.000 0.424 50 I N 5.095 125.365 120.570 -0.501 0.000 2.355 50 I HA 0.471 4.647 4.170 0.011 0.000 0.288 50 I C -0.809 175.075 176.117 -0.388 0.000 0.999 50 I CA -0.184 60.910 61.300 -0.344 0.000 1.163 50 I CB 1.048 38.968 38.000 -0.134 0.000 1.316 50 I HN 0.366 nan 8.210 nan 0.000 0.454 51 F N 4.391 124.306 119.950 -0.059 0.000 2.397 51 F HA 0.475 5.009 4.527 0.011 0.000 0.331 51 F C 0.535 176.254 175.800 -0.135 0.000 1.090 51 F CA -0.510 57.435 58.000 -0.092 0.000 1.065 51 F CB 0.887 39.815 39.000 -0.120 0.000 1.184 51 F HN 0.409 nan 8.300 nan 0.000 0.499 52 N N 0.553 119.256 118.700 0.004 0.000 2.262 52 N HA 0.236 4.983 4.740 0.011 0.000 0.295 52 N C -0.622 174.660 175.510 -0.380 0.000 1.161 52 N CA -0.633 52.272 53.050 -0.241 0.000 0.767 52 N CB 1.957 40.214 38.487 -0.383 0.000 1.499 52 N HN 0.627 nan 8.380 nan 0.000 0.476 53 E N -0.473 119.354 120.200 -0.621 0.000 2.586 53 E HA -0.237 4.120 4.350 0.011 0.000 0.259 53 E C -0.589 175.551 176.600 -0.766 0.000 1.107 53 E CA 0.461 56.307 56.400 -0.923 0.000 0.754 53 E CB -1.042 28.514 29.700 -0.240 0.000 1.335 53 E HN 0.583 nan 8.360 nan 0.000 0.411 54 A N 0.065 122.513 122.820 -0.621 0.000 3.033 54 A HA 0.324 4.651 4.320 0.011 0.000 0.250 54 A C 0.853 178.251 177.584 -0.309 0.000 1.633 54 A CA -0.185 51.620 52.037 -0.385 0.000 1.290 54 A CB -0.857 17.970 19.000 -0.287 0.000 1.048 54 A HN 0.310 nan 8.150 nan 0.000 0.648 55 F N -0.006 119.905 119.950 -0.066 0.000 2.113 55 F HA -0.080 4.453 4.527 0.010 0.000 0.297 55 F C 1.285 177.063 175.800 -0.036 0.000 1.103 55 F CA 0.700 58.682 58.000 -0.029 0.000 1.248 55 F CB -0.130 38.858 39.000 -0.021 0.000 0.999 55 F HN 0.433 nan 8.300 nan 0.000 0.475 56 D N 0.758 121.222 120.400 0.106 0.000 2.412 56 D HA -0.045 4.601 4.640 0.011 0.000 0.257 56 D C 0.903 177.181 176.300 -0.037 0.000 1.217 56 D CA 0.150 54.165 54.000 0.024 0.000 0.897 56 D CB 0.345 41.114 40.800 -0.052 0.000 1.132 56 D HN -0.037 nan 8.370 nan 0.000 0.493 57 N N 3.099 121.804 118.700 0.008 0.000 2.104 57 N HA -0.103 4.643 4.740 0.011 0.000 0.190 57 N C 1.840 177.325 175.510 -0.042 0.000 1.024 57 N CA 1.284 54.333 53.050 -0.002 0.000 0.853 57 N CB -0.580 37.927 38.487 0.035 0.000 1.008 57 N HN 0.590 nan 8.380 nan 0.000 0.424 58 G N 0.603 109.384 108.800 -0.031 0.000 2.484 58 G HA2 -0.162 3.804 3.960 0.011 0.000 0.215 58 G HA3 -0.162 3.804 3.960 0.011 0.000 0.215 58 G C 1.632 176.381 174.900 -0.251 0.000 1.219 58 G CA 1.492 46.584 45.100 -0.012 0.000 0.791 58 G HN 0.456 nan 8.290 nan 0.000 0.550 59 A N 0.987 123.413 122.820 -0.657 0.000 1.940 59 A HA -0.050 4.277 4.320 0.011 0.000 0.219 59 A C 2.733 180.077 177.584 -0.399 0.000 1.176 59 A CA 2.777 54.352 52.037 -0.769 0.000 0.631 59 A CB -0.735 17.761 19.000 -0.840 0.000 0.814 59 A HN 0.820 nan 8.150 nan 0.000 0.446 60 S N -0.197 115.319 115.700 -0.305 0.000 2.402 60 S HA -0.149 4.327 4.470 0.011 0.000 0.229 60 S C 1.371 175.840 174.600 -0.218 0.000 1.021 60 S CA 1.354 59.391 58.200 -0.272 0.000 0.974 60 S CB -0.421 62.654 63.200 -0.209 0.000 0.800 60 S HN 0.467 nan 8.310 nan 0.000 0.484 61 D N 1.731 122.039 120.400 -0.153 0.000 2.144 61 D HA 0.015 4.662 4.640 0.011 0.000 0.200 61 D C 1.990 178.230 176.300 -0.099 0.000 0.978 61 D CA 0.914 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 0.470 120.802 120.400 -0.113 0.000 2.062 62 K HA -0.044 4.282 4.320 0.011 0.000 0.205 62 K C 2.089 178.611 176.600 -0.130 0.000 1.051 62 K CA 0.153 56.390 56.287 -0.084 0.000 0.941 62 K CB -0.892 31.582 32.500 -0.043 0.000 0.719 62 K HN 0.164 nan 8.250 nan 0.000 0.440 63 L N 1.544 122.636 121.223 -0.219 0.000 1.990 63 L HA -0.136 4.211 4.340 0.011 0.000 0.213 63 L C 2.104 178.818 176.870 -0.260 0.000 1.072 63 L CA 1.547 56.206 54.840 -0.302 0.000 0.755 63 L CB -0.711 41.042 42.059 -0.512 0.000 0.889 63 L HN 0.075 nan 8.230 nan 0.000 0.432 64 L N -0.611 120.471 121.223 -0.234 0.000 2.083 64 L HA -0.194 4.152 4.340 0.011 0.000 0.209 64 L C 2.492 179.331 176.870 -0.053 0.000 1.083 64 L CA 1.566 56.335 54.840 -0.119 0.000 0.752 64 L CB -0.654 41.349 42.059 -0.094 0.000 0.899 64 L HN 0.551 nan 8.230 nan 0.000 0.433 65 S N -1.982 113.681 115.700 -0.061 0.000 2.528 65 S HA -0.023 4.454 4.470 0.011 0.000 0.219 65 S C 1.461 176.044 174.600 -0.028 0.000 0.985 65 S CA 0.405 58.583 58.200 -0.038 0.000 0.914 65 S CB -0.349 62.829 63.200 -0.036 0.000 0.776 65 S HN 0.340 nan 8.310 nan 0.000 0.526 66 N N 1.023 119.701 118.700 -0.037 0.000 2.459 66 N HA 0.109 4.855 4.740 0.011 0.000 0.181 66 N C 1.064 176.577 175.510 0.006 0.000 1.046 66 N CA 0.700 53.737 53.050 -0.023 0.000 0.904 66 N CB 0.077 38.539 38.487 -0.041 0.000 0.964 66 N HN 0.328 nan 8.380 nan 0.000 0.444 67 V N -0.781 119.150 119.914 0.028 0.000 3.645 67 V HA 0.099 4.226 4.120 0.011 0.000 0.275 67 V C 1.804 177.973 176.094 0.124 0.000 1.356 67 V CA 0.178 62.547 62.300 0.115 0.000 1.051 67 V CB 0.287 32.204 31.823 0.156 0.000 0.828 67 V HN 0.057 nan 8.190 nan 0.000 0.441 68 K N 1.739 122.166 120.400 0.045 0.000 2.127 68 K HA -0.250 4.077 4.320 0.011 0.000 0.208 68 K C 2.083 178.667 176.600 -0.026 0.000 1.047 68 K CA 1.963 58.254 56.287 0.007 0.000 0.927 68 K CB -0.225 32.258 32.500 -0.029 0.000 0.716 68 K HN 0.435 nan 8.250 nan 0.000 0.450 69 K N 0.360 120.741 120.400 -0.032 0.000 1.984 69 K HA -0.201 4.125 4.320 0.011 0.000 0.209 69 K C 2.123 178.654 176.600 -0.115 0.000 1.046 69 K CA 1.920 58.163 56.287 -0.073 0.000 0.934 69 K CB -0.191 32.272 32.500 -0.062 0.000 0.717 69 K HN 0.274 nan 8.250 nan 0.000 0.438 70 E N -0.805 119.326 120.200 -0.115 0.000 2.106 70 E HA -0.145 4.212 4.350 0.011 0.000 0.192 70 E C -0.308 175.961 176.600 -0.552 0.000 0.984 70 E CA 0.943 57.151 56.400 -0.320 0.000 0.806 70 E CB 0.166 29.680 29.700 -0.309 0.000 0.750 70 E HN 0.332 nan 8.360 nan 0.000 0.458 71 Y N -0.752 119.520 120.300 -0.047 0.000 2.863 71 Y HA 0.279 4.836 4.550 0.012 0.000 0.348 71 Y C -2.088 173.782 175.900 -0.051 0.000 1.028 71 Y CA -2.346 55.742 58.100 -0.020 0.000 1.213 71 Y CB 1.399 39.863 38.460 0.008 0.000 1.120 71 Y HN 0.095 nan 8.280 nan 0.000 0.598 72 P HA -0.139 nan 4.420 nan 0.000 0.217 72 P C -0.535 176.570 177.300 -0.325 0.000 1.151 72 P CA 1.385 64.306 63.100 -0.298 0.000 0.828 72 P CB 0.144 31.474 31.700 -0.616 0.000 0.788 73 Y N 0.515 120.824 120.300 0.015 0.000 2.477 73 Y HA 0.354 4.911 4.550 0.011 0.000 0.349 73 Y C 0.935 176.846 175.900 0.018 0.000 0.977 73 Y CA -0.193 57.912 58.100 0.009 0.000 1.214 73 Y CB -0.011 38.457 38.460 0.013 0.000 1.124 73 Y HN -0.017 nan 8.280 nan 0.000 0.521 74 Q N 1.112 120.963 119.800 0.084 0.000 2.433 74 Q HA 0.573 4.919 4.340 0.011 0.000 0.279 74 Q C -0.420 175.556 176.000 -0.039 0.000 1.105 74 Q CA -1.234 54.592 55.803 0.037 0.000 0.815 74 Q CB 2.520 31.269 28.738 0.019 0.000 1.403 74 Q HN 0.682 nan 8.270 nan 0.000 0.435 75 T N -2.197 112.315 114.554 -0.071 0.000 2.936 75 T HA 0.648 5.005 4.350 0.011 0.000 0.282 75 T C -2.379 172.151 174.700 -0.283 0.000 1.003 75 T CA -1.879 60.073 62.100 -0.247 0.000 1.005 75 T CB 1.063 69.822 68.868 -0.182 0.000 1.097 75 T HN 0.193 nan 8.240 nan 0.000 0.532 76 P HA 0.306 nan 4.420 nan 0.000 0.282 76 P C -0.744 176.583 177.300 0.045 0.000 1.286 76 P CA -0.698 62.225 63.100 -0.295 0.000 0.777 76 P CB 0.179 31.590 31.700 -0.483 0.000 1.184 77 V N 1.856 121.871 119.914 0.168 0.000 2.461 77 V HA 0.060 4.186 4.120 0.011 0.000 0.275 77 V C 0.726 177.059 176.094 0.398 0.000 1.047 77 V CA -0.670 61.769 62.300 0.232 0.000 0.955 77 V CB 0.572 32.463 31.823 0.113 0.000 0.988 77 V HN 0.433 nan 8.190 nan 0.000 0.471 78 L N 5.497 126.937 121.223 0.361 0.000 2.615 78 L HA 0.127 4.474 4.340 0.011 0.000 0.284 78 L C 1.282 178.229 176.870 0.130 0.000 1.237 78 L CA 1.944 56.884 54.840 0.166 0.000 0.905 78 L CB -0.248 41.825 42.059 0.023 0.000 1.149 78 L HN 1.048 nan 8.230 nan 0.000 0.499 79 G N 4.195 113.055 108.800 0.101 0.000 2.253 79 G HA2 -0.398 3.569 3.960 0.011 0.000 0.251 79 G HA3 -0.398 3.569 3.960 0.011 0.000 0.251 79 G C 1.122 176.151 174.900 0.214 0.000 0.998 79 G CA 0.741 45.917 45.100 0.127 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 0.266 0.000 2.075 80 R HA 0.215 4.562 4.340 0.011 0.000 0.230 80 R C 1.843 178.316 176.300 0.288 0.000 1.140 80 R CA 2.563 58.804 56.100 0.236 0.000 0.928 80 R CB -0.378 30.049 30.300 0.212 0.000 0.834 80 R HN 0.997 nan 8.270 nan 0.000 0.429 81 S N -2.457 113.459 115.700 0.359 0.000 2.697 81 S HA 0.275 4.752 4.470 0.011 0.000 0.289 81 S C 0.201 174.951 174.600 0.251 0.000 1.149 81 S CA -0.873 57.511 58.200 0.307 0.000 0.850 81 S CB 1.665 64.982 63.200 0.195 0.000 1.151 81 S HN 0.272 nan 8.310 nan 0.000 0.491 82 Q N -0.133 119.705 119.800 0.064 0.000 2.352 82 Q HA 0.349 4.696 4.340 0.011 0.000 0.212 82 Q C -0.353 175.713 176.000 0.109 0.000 0.888 82 Q CA 0.092 55.823 55.803 -0.121 0.000 0.934 82 Q CB 0.507 29.070 28.738 -0.292 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 0.128 0.000 2.541 83 S HA 0.555 5.031 4.470 0.011 0.000 0.283 83 S C 0.483 175.098 174.600 0.024 0.000 1.196 83 S CA 0.016 58.264 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 0.491 nan 8.310 nan 0.000 0.502 84 G N 1.092 109.865 108.800 -0.046 0.000 2.179 84 G HA2 -0.187 3.779 3.960 0.011 0.000 0.220 84 G HA3 -0.187 3.779 3.960 0.011 0.000 0.220 84 G C -0.489 174.191 174.900 -0.367 0.000 0.990 84 G CA -0.622 44.341 45.100 -0.228 0.000 0.646 84 G HN 0.583 nan 8.290 nan 0.000 0.517 85 W N 0.302 121.597 121.300 -0.008 0.000 2.627 85 W HA 0.671 5.338 4.660 0.011 0.000 0.339 85 W C 0.636 177.163 176.519 0.012 0.000 1.058 85 W CA -0.505 56.841 57.345 0.003 0.000 1.223 85 W CB 1.130 30.576 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 0.288 0.000 2.224 86 D HA -0.065 4.581 4.640 0.011 0.000 0.205 86 D C 0.526 176.927 176.300 0.169 0.000 0.965 86 D CA 1.439 55.553 54.000 0.190 0.000 0.852 86 D CB 0.333 41.247 40.800 0.190 0.000 0.947 86 D HN -0.049 nan 8.370 nan 0.000 0.494 87 K N -0.722 119.796 120.400 0.196 0.000 2.578 87 K HA 0.335 4.661 4.320 0.011 0.000 0.269 87 K C -1.673 174.933 176.600 0.011 0.000 0.941 87 K CA -0.396 55.952 56.287 0.102 0.000 0.847 87 K CB 2.123 34.691 32.500 0.114 0.000 1.397 87 K HN -0.193 nan 8.250 nan 0.000 0.422 88 T N 2.768 117.272 114.554 -0.083 0.000 2.906 88 T HA 0.389 4.746 4.350 0.011 0.000 0.302 88 T C -0.772 173.814 174.700 -0.190 0.000 1.002 88 T CA -0.631 61.325 62.100 -0.239 0.000 0.988 88 T CB 1.218 69.879 68.868 -0.346 0.000 0.972 88 T HN 0.400 nan 8.240 nan 0.000 0.447 89 E N 1.249 121.314 120.200 -0.225 0.000 2.303 89 E HA 0.765 5.122 4.350 0.011 0.000 0.254 89 E C 0.710 177.042 176.600 -0.447 0.000 0.979 89 E CA -1.011 55.275 56.400 -0.189 0.000 0.843 89 E CB 1.681 31.410 29.700 0.048 0.000 1.245 89 E HN 0.815 nan 8.360 nan 0.000 0.413 90 G N 0.421 108.927 108.800 -0.491 0.000 2.542 90 G HA2 -0.248 3.718 3.960 0.011 0.000 0.235 90 G HA3 -0.248 3.718 3.960 0.011 0.000 0.235 90 G C -0.270 174.469 174.900 -0.268 0.000 1.286 90 G CA -0.204 44.504 45.100 -0.654 0.000 0.904 90 G HN 0.390 nan 8.290 nan 0.000 0.577 91 S N 0.452 116.025 115.700 -0.212 0.000 2.979 91 S HA 0.403 4.880 4.470 0.011 0.000 0.210 91 S C -0.044 174.512 174.600 -0.074 0.000 1.364 91 S CA -0.152 57.994 58.200 -0.090 0.000 1.208 91 S CB -0.051 63.119 63.200 -0.049 0.000 1.167 91 S HN 0.658 nan 8.310 nan 0.000 0.519 92 Y N 3.209 123.400 120.300 -0.182 0.000 2.497 92 Y HA 0.291 4.848 4.550 0.011 0.000 0.334 92 Y C 0.487 176.333 175.900 -0.090 0.000 1.199 92 Y CA 0.267 58.276 58.100 -0.152 0.000 1.425 92 Y CB 0.412 38.768 38.460 -0.174 0.000 1.291 92 Y HN 0.407 nan 8.280 nan 0.000 0.562 93 S N 1.966 117.344 115.700 -0.537 0.000 2.541 93 S HA 0.419 4.896 4.470 0.011 0.000 0.271 93 S C -0.652 173.703 174.600 -0.408 0.000 1.133 93 S CA -0.901 57.133 58.200 -0.277 0.000 0.876 93 S CB 1.667 64.771 63.200 -0.160 0.000 1.105 93 S HN 0.545 nan 8.310 nan 0.000 0.470 94 S N 1.054 116.685 115.700 -0.114 0.000 2.573 94 S HA 0.218 4.695 4.470 0.011 0.000 0.244 94 S C 0.841 175.415 174.600 -0.043 0.000 0.984 94 S CA 0.099 58.272 58.200 -0.045 0.000 1.001 94 S CB -0.231 63.026 63.200 0.094 0.000 0.788 94 S HN 0.975 nan 8.310 nan 0.000 0.456 95 T N -2.153 112.356 114.554 -0.075 0.000 3.288 95 T HA 0.388 4.745 4.350 0.011 0.000 0.293 95 T C -0.020 174.644 174.700 -0.060 0.000 1.008 95 T CA -0.299 61.772 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 0.089 nan 8.240 nan 0.000 0.517 96 V N 1.079 120.944 119.914 -0.083 0.000 2.667 96 V HA 0.792 4.919 4.120 0.011 0.000 0.308 96 V C 1.385 177.451 176.094 -0.048 0.000 1.048 96 V CA -0.233 62.021 62.300 -0.077 0.000 0.928 96 V CB 1.456 33.210 31.823 -0.115 0.000 1.004 96 V HN 0.415 nan 8.190 nan 0.000 0.444 97 A N 4.366 127.168 122.820 -0.031 0.000 1.930 97 A HA 0.070 4.396 4.320 0.011 0.000 0.217 97 A C 0.927 178.514 177.584 0.005 0.000 1.175 97 A CA 1.445 53.477 52.037 -0.009 0.000 0.627 97 A CB -0.108 18.892 19.000 0.000 0.000 0.815 97 A HN 0.841 nan 8.150 nan 0.000 0.443 98 E N -0.953 119.245 120.200 -0.004 0.000 2.416 98 E HA 0.431 4.787 4.350 0.011 0.000 0.273 98 E C -0.858 175.775 176.600 0.055 0.000 0.935 98 E CA -0.405 56.009 56.400 0.023 0.000 0.784 98 E CB 1.344 31.006 29.700 -0.063 0.000 1.301 98 E HN 0.324 nan 8.360 nan 0.000 0.454 99 D N 0.358 120.854 120.400 0.159 0.000 2.301 99 D HA 0.270 4.916 4.640 0.011 0.000 0.287 99 D C 1.028 177.487 176.300 0.265 0.000 1.179 99 D CA 0.250 54.351 54.000 0.168 0.000 1.060 99 D CB -0.359 40.550 40.800 0.183 0.000 1.135 99 D HN 0.473 nan 8.370 nan 0.000 0.531 100 G N -3.460 105.480 108.800 0.233 0.000 2.850 100 G HA2 0.399 4.366 3.960 0.011 0.000 0.211 100 G HA3 0.399 4.366 3.960 0.011 0.000 0.211 100 G C 1.165 176.185 174.900 0.200 0.000 1.124 100 G CA 0.251 45.497 45.100 0.243 0.000 0.769 100 G HN 1.093 nan 8.290 nan 0.000 0.535 101 G N -0.818 107.981 108.800 -0.002 0.000 2.179 101 G HA2 -0.253 3.714 3.960 0.011 0.000 0.260 101 G HA3 -0.253 3.714 3.960 0.011 0.000 0.260 101 G C 0.246 175.029 174.900 -0.194 0.000 0.977 101 G CA 0.378 45.215 45.100 -0.439 0.000 0.641 101 G HN 0.862 nan 8.290 nan 0.000 0.533 102 V N 0.753 120.663 119.914 -0.006 0.000 2.439 102 V HA 0.820 4.947 4.120 0.011 0.000 0.282 102 V C 0.501 176.675 176.094 0.133 0.000 1.039 102 V CA 0.064 62.402 62.300 0.064 0.000 0.913 102 V CB 1.327 33.214 31.823 0.106 0.000 0.983 102 V HN 1.435 nan 8.190 nan 0.000 0.460 103 A N 5.798 128.707 122.820 0.149 0.000 2.520 103 A HA 0.888 5.215 4.320 0.011 0.000 0.298 103 A C -1.127 176.542 177.584 0.142 0.000 1.051 103 A CA -0.526 51.619 52.037 0.180 0.000 0.690 103 A CB 1.415 20.521 19.000 0.176 0.000 1.281 103 A HN 0.710 nan 8.150 nan 0.000 0.402 104 I N 2.341 122.972 120.570 0.102 0.000 2.433 104 I HA 0.586 4.763 4.170 0.011 0.000 0.292 104 I C -0.181 175.948 176.117 0.020 0.000 1.001 104 I CA -1.055 60.255 61.300 0.017 0.000 1.119 104 I CB 1.944 39.961 38.000 0.029 0.000 1.289 104 I HN 0.614 nan 8.210 nan 0.000 0.438 105 V N 2.094 121.980 119.914 -0.046 0.000 3.046 105 V HA 0.886 5.013 4.120 0.011 0.000 0.316 105 V C -0.501 175.633 176.094 0.067 0.000 1.104 105 V CA -0.451 61.864 62.300 0.025 0.000 1.006 105 V CB 1.956 33.797 31.823 0.030 0.000 1.058 105 V HN 0.783 nan 8.190 nan 0.000 0.440 106 S N 0.429 116.291 115.700 0.270 0.000 2.535 106 S HA 0.439 4.916 4.470 0.011 0.000 0.272 106 S C 0.166 175.009 174.600 0.405 0.000 1.149 106 S CA -0.628 57.791 58.200 0.365 0.000 0.888 106 S CB 2.167 65.504 63.200 0.228 0.000 1.110 106 S HN 0.885 nan 8.310 nan 0.000 0.463 107 K N 1.303 121.852 120.400 0.248 0.000 2.288 107 K HA 0.037 4.364 4.320 0.011 0.000 0.201 107 K C -0.488 175.982 176.600 -0.217 0.000 1.048 107 K CA 1.080 57.271 56.287 -0.161 0.000 0.956 107 K CB 0.002 32.184 32.500 -0.530 0.000 0.746 107 K HN 0.585 nan 8.250 nan 0.000 0.461 108 Y N 0.310 120.623 120.300 0.023 0.000 2.487 108 Y HA 0.275 4.831 4.550 0.011 0.000 0.337 108 Y C -2.301 173.145 175.900 -0.757 0.000 1.076 108 Y CA -3.426 54.505 58.100 -0.282 0.000 1.115 108 Y CB 0.543 38.901 38.460 -0.170 0.000 1.235 108 Y HN -0.139 nan 8.280 nan 0.000 0.468 109 P HA -0.010 nan 4.420 nan 0.000 0.260 109 P C -0.601 176.468 177.300 -0.386 0.000 1.172 109 P CA 0.725 63.209 63.100 -1.028 0.000 0.760 109 P CB 0.256 31.660 31.700 -0.493 0.000 0.773 110 I N 4.648 125.100 120.570 -0.195 0.000 2.301 110 I HA 0.125 4.302 4.170 0.011 0.000 0.292 110 I C 1.376 177.483 176.117 -0.018 0.000 1.046 110 I CA -0.118 61.151 61.300 -0.051 0.000 1.282 110 I CB 0.826 38.843 38.000 0.029 0.000 1.409 110 I HN 0.248 nan 8.210 nan 0.000 0.484 111 K N 5.272 125.658 120.400 -0.023 0.000 2.358 111 K HA 0.247 4.574 4.320 0.011 0.000 0.197 111 K C 0.046 176.685 176.600 0.065 0.000 1.025 111 K CA 0.157 56.452 56.287 0.013 0.000 1.104 111 K CB 0.710 33.209 32.500 -0.003 0.000 0.855 111 K HN 0.597 nan 8.250 nan 0.000 0.531 112 E N 1.442 121.694 120.200 0.086 0.000 2.431 112 E HA 0.089 4.445 4.350 0.011 0.000 0.287 112 E C -2.015 174.709 176.600 0.207 0.000 1.032 112 E CA -0.634 55.870 56.400 0.174 0.000 0.839 112 E CB 1.195 31.054 29.700 0.266 0.000 1.218 112 E HN 0.048 nan 8.360 nan 0.000 0.424 113 K N 3.869 124.440 120.400 0.285 0.000 2.652 113 K HA 0.476 4.803 4.320 0.011 0.000 0.249 113 K C -1.175 175.759 176.600 0.557 0.000 0.986 113 K CA -0.759 55.767 56.287 0.398 0.000 0.867 113 K CB 1.011 33.686 32.500 0.293 0.000 1.201 113 K HN 0.196 nan 8.250 nan 0.000 0.450 114 I N 2.564 123.459 120.570 0.542 0.000 2.498 114 I HA 0.176 4.353 4.170 0.011 0.000 0.301 114 I C -0.041 176.062 176.117 -0.023 0.000 0.984 114 I CA -0.343 61.139 61.300 0.303 0.000 1.204 114 I CB 1.960 40.147 38.000 0.312 0.000 1.362 114 I HN 0.622 nan 8.210 nan 0.000 0.471 115 Q N 4.393 123.891 119.800 -0.502 0.000 2.309 115 Q HA 0.621 4.968 4.340 0.011 0.000 0.264 115 Q C -1.304 174.286 176.000 -0.682 0.000 1.008 115 Q CA -0.844 54.432 55.803 -0.877 0.000 0.853 115 Q CB 2.229 29.975 28.738 -1.653 0.000 1.314 115 Q HN 0.705 nan 8.270 nan 0.000 0.448 116 H N 1.123 119.600 119.070 -0.989 0.000 2.689 116 H HA 0.523 5.085 4.556 0.011 0.000 0.346 116 H C -1.620 173.158 175.328 -0.916 0.000 1.037 116 H CA -0.723 54.719 56.048 -1.008 0.000 1.234 116 H CB 1.714 30.508 29.762 -1.613 0.000 1.572 116 H HN 0.530 nan 8.280 nan 0.000 0.524 117 V N 5.933 125.377 119.914 -0.783 0.000 2.481 117 V HA 0.200 4.327 4.120 0.011 0.000 0.286 117 V C -0.200 175.655 176.094 -0.398 0.000 1.042 117 V CA -0.557 61.423 62.300 -0.533 0.000 0.928 117 V CB 0.605 32.247 31.823 -0.301 0.000 0.986 117 V HN 0.602 nan 8.190 nan 0.000 0.462 118 F N 3.028 122.981 119.950 0.005 0.000 2.506 118 F HA 0.262 4.796 4.527 0.012 0.000 0.351 118 F C 1.322 177.135 175.800 0.021 0.000 1.136 118 F CA -0.371 57.685 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 0.662 121.219 120.400 0.262 0.000 2.103 119 K HA -0.026 4.300 4.320 0.011 0.000 0.204 119 K C 0.359 177.027 176.600 0.112 0.000 1.052 119 K CA 0.791 57.157 56.287 0.133 0.000 0.945 119 K CB -0.147 32.424 32.500 0.120 0.000 0.722 119 K HN 0.637 nan 8.250 nan 0.000 0.443 120 S N -0.861 114.919 115.700 0.133 0.000 2.565 120 S HA 0.810 5.287 4.470 0.011 0.000 0.290 120 S C 0.059 174.706 174.600 0.078 0.000 1.150 120 S CA -0.484 57.763 58.200 0.078 0.000 1.058 120 S CB 2.139 65.367 63.200 0.045 0.000 1.032 120 S HN 0.221 nan 8.310 nan 0.000 0.510 121 G N -0.225 108.605 108.800 0.051 0.000 2.633 121 G HA2 0.508 4.475 3.960 0.011 0.000 0.299 121 G HA3 0.508 4.475 3.960 0.011 0.000 0.299 121 G C -0.793 174.122 174.900 0.025 0.000 1.501 121 G CA -0.223 44.904 45.100 0.045 0.000 0.887 121 G HN 1.604 nan 8.290 nan 0.000 0.561 122 c N 0.591 119.205 118.600 0.023 0.000 2.971 122 c HA 1.045 5.621 4.570 0.011 0.000 0.310 122 c C 1.512 175.610 174.090 0.015 0.000 1.285 122 c CA 0.522 56.855 56.329 0.006 0.000 1.593 122 c CB 1.234 43.748 42.510 0.007 0.000 2.076 122 c HN 2.919 nan 8.230 nan 0.000 0.472 123 G N 1.232 110.021 108.800 -0.017 0.000 2.556 123 G HA2 -0.282 3.685 3.960 0.011 0.000 0.283 123 G HA3 -0.282 3.685 3.960 0.011 0.000 0.283 123 G C 0.082 174.946 174.900 -0.060 0.000 1.177 123 G CA 0.962 46.050 45.100 -0.021 0.000 0.978 123 G HN 1.017 nan 8.290 nan 0.000 0.554 124 F N 1.126 121.068 119.950 -0.013 0.000 2.186 124 F HA 0.076 4.609 4.527 0.010 0.000 0.299 124 F C 2.615 178.386 175.800 -0.048 0.000 1.090 124 F CA 1.924 59.908 58.000 -0.026 0.000 1.307 124 F CB -0.232 38.753 39.000 -0.024 0.000 1.019 124 F HN 0.299 nan 8.300 nan 0.000 0.489 125 D N -0.431 120.051 120.400 0.137 0.000 2.351 125 D HA -0.153 4.493 4.640 0.011 0.000 0.216 125 D C 1.925 178.249 176.300 0.040 0.000 0.968 125 D CA 0.554 54.593 54.000 0.064 0.000 0.899 125 D CB -0.442 40.388 40.800 0.050 0.000 0.907 125 D HN 0.129 nan 8.370 nan 0.000 0.514 126 N N 0.603 119.314 118.700 0.018 0.000 2.270 126 N HA -0.136 4.611 4.740 0.011 0.000 0.181 126 N C 0.364 175.861 175.510 -0.023 0.000 1.016 126 N CA 0.785 53.831 53.050 -0.008 0.000 0.870 126 N CB 0.083 38.550 38.487 -0.035 0.000 0.979 126 N HN -0.020 nan 8.380 nan 0.000 0.431 127 D N 0.026 120.409 120.400 -0.028 0.000 2.889 127 D HA 0.252 4.898 4.640 0.011 0.000 0.243 127 D C -0.874 175.411 176.300 -0.025 0.000 1.270 127 D CA -0.043 53.935 54.000 -0.036 0.000 0.838 127 D CB -0.079 40.692 40.800 -0.049 0.000 1.040 127 D HN -0.038 nan 8.370 nan 0.000 0.480 128 S N -0.935 114.754 115.700 -0.018 0.000 2.661 128 S HA 0.377 4.854 4.470 0.011 0.000 0.285 128 S C 0.055 174.643 174.600 -0.020 0.000 1.138 128 S CA -0.872 57.321 58.200 -0.012 0.000 0.855 128 S CB 1.478 64.681 63.200 0.005 0.000 1.136 128 S HN 0.127 nan 8.310 nan 0.000 0.484 129 N N 0.504 119.195 118.700 -0.013 0.000 2.671 129 N HA 0.162 4.909 4.740 0.011 0.000 0.303 129 N C -0.877 174.621 175.510 -0.020 0.000 1.351 129 N CA -0.100 52.908 53.050 -0.070 0.000 0.991 129 N CB 0.203 38.597 38.487 -0.155 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 0.054 0.000 2.382 130 K HA 0.397 4.723 4.320 0.011 0.000 0.275 130 K C 0.537 177.079 176.600 -0.096 0.000 1.009 130 K CA -0.150 56.195 56.287 0.097 0.000 0.970 130 K CB 1.184 33.805 32.500 0.203 0.000 0.934 130 K HN 0.248 nan 8.250 nan 0.000 0.479 131 G N 1.546 110.150 108.800 -0.328 0.000 2.364 131 G HA2 0.361 4.328 3.960 0.011 0.000 0.286 131 G HA3 0.361 4.328 3.960 0.011 0.000 0.286 131 G C -1.723 172.859 174.900 -0.529 0.000 1.241 131 G CA -0.915 43.490 45.100 -1.159 0.000 0.887 131 G HN 0.509 nan 8.290 nan 0.000 0.484 132 F N -1.050 118.590 119.950 -0.518 0.000 2.594 132 F HA 0.884 5.418 4.527 0.011 0.000 0.335 132 F C -0.572 175.122 175.800 -0.176 0.000 1.058 132 F CA -1.664 56.215 58.000 -0.202 0.000 0.981 132 F CB 2.011 40.944 39.000 -0.112 0.000 1.289 132 F HN 0.341 nan 8.300 nan 0.000 0.490 133 V N 2.513 122.525 119.914 0.164 0.000 2.349 133 V HA 0.206 4.333 4.120 0.011 0.000 0.284 133 V C -1.061 175.206 176.094 0.289 0.000 1.014 133 V CA -0.707 61.670 62.300 0.128 0.000 0.826 133 V CB 0.689 32.637 31.823 0.209 0.000 1.009 133 V HN 0.805 nan 8.190 nan 0.000 0.431 134 Y N 3.891 124.302 120.300 0.185 0.000 2.336 134 Y HA 0.588 5.144 4.550 0.011 0.000 0.331 134 Y C 0.365 176.437 175.900 0.287 0.000 1.211 134 Y CA 0.624 58.898 58.100 0.290 0.000 1.346 134 Y CB 1.445 40.149 38.460 0.406 0.000 1.271 134 Y HN 0.587 nan 8.280 nan 0.000 0.538 135 T N 6.459 120.592 114.554 -0.703 0.000 2.923 135 T HA 0.291 4.647 4.350 0.011 0.000 0.311 135 T C -1.651 172.607 174.700 -0.736 0.000 1.183 135 T CA -0.982 60.824 62.100 -0.490 0.000 1.020 135 T CB 0.911 69.694 68.868 -0.140 0.000 1.165 135 T HN 0.561 nan 8.240 nan 0.000 0.482 136 K N 5.073 125.244 120.400 -0.383 0.000 2.687 136 K HA 0.317 4.643 4.320 0.011 0.000 0.197 136 K C -0.161 176.318 176.600 -0.201 0.000 1.049 136 K CA -0.485 55.626 56.287 -0.294 0.000 1.030 136 K CB 0.195 32.678 32.500 -0.029 0.000 1.261 136 K HN 0.772 nan 8.250 nan 0.000 0.565 137 I N -0.433 120.015 120.570 -0.203 0.000 2.764 137 I HA 0.318 4.495 4.170 0.011 0.000 0.294 137 I C -0.372 175.647 176.117 -0.165 0.000 1.045 137 I CA -0.249 60.963 61.300 -0.146 0.000 1.340 137 I CB 1.100 39.043 38.000 -0.095 0.000 1.436 137 I HN 0.472 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 0.287 4.643 4.350 0.011 0.000 0.255 138 E C -1.317 175.213 176.600 -0.117 0.000 0.881 138 E CA -0.844 55.483 56.400 -0.121 0.000 0.752 138 E CB 1.108 30.755 29.700 -0.088 0.000 1.176 138 E HN 0.650 nan 8.360 nan 0.000 0.421 139 K N 4.344 124.626 120.400 -0.197 0.000 2.316 139 K HA 0.256 4.583 4.320 0.011 0.000 0.267 139 K C -0.584 175.915 176.600 -0.168 0.000 1.025 139 K CA -0.168 55.921 56.287 -0.330 0.000 0.896 139 K CB 0.229 32.309 32.500 -0.700 0.000 1.124 139 K HN 0.728 nan 8.250 nan 0.000 0.451 140 N N 3.575 122.240 118.700 -0.058 0.000 2.758 140 N HA -0.232 4.514 4.740 0.011 0.000 0.248 140 N C 0.378 175.875 175.510 -0.022 0.000 1.076 140 N CA 0.200 53.239 53.050 -0.019 0.000 0.696 140 N CB -1.019 37.450 38.487 -0.029 0.000 0.979 140 N HN 1.046 nan 8.380 nan 0.000 0.550 141 G N -0.785 108.002 108.800 -0.022 0.000 2.184 141 G HA2 -0.378 3.589 3.960 0.011 0.000 0.264 141 G HA3 -0.378 3.589 3.960 0.011 0.000 0.264 141 G C -0.026 174.862 174.900 -0.020 0.000 0.975 141 G CA 1.019 46.109 45.100 -0.015 0.000 0.642 141 G HN 0.493 nan 8.290 nan 0.000 0.536 142 K N 0.361 120.738 120.400 -0.037 0.000 2.138 142 K HA 0.492 4.819 4.320 0.011 0.000 0.263 142 K C -0.609 175.959 176.600 -0.052 0.000 0.965 142 K CA -0.959 55.310 56.287 -0.030 0.000 0.868 142 K CB 0.821 33.304 32.500 -0.028 0.000 1.083 142 K HN 0.052 nan 8.250 nan 0.000 0.443 143 N N 1.404 120.086 118.700 -0.030 0.000 2.422 143 N HA 0.231 4.977 4.740 0.011 0.000 0.264 143 N C -1.106 174.340 175.510 -0.107 0.000 1.063 143 N CA -0.292 52.702 53.050 -0.094 0.000 0.959 143 N CB 1.253 39.711 38.487 -0.047 0.000 1.087 143 N HN 0.196 nan 8.380 nan 0.000 0.483 144 V N 2.972 122.760 119.914 -0.210 0.000 2.604 144 V HA 0.367 4.493 4.120 0.011 0.000 0.305 144 V C -0.377 175.570 176.094 -0.245 0.000 1.043 144 V CA -0.850 61.397 62.300 -0.088 0.000 0.888 144 V CB 1.748 33.567 31.823 -0.006 0.000 0.995 144 V HN 0.619 nan 8.190 nan 0.000 0.429 145 H N 2.656 121.774 119.070 0.080 0.000 2.505 145 H HA 0.683 5.246 4.556 0.011 0.000 0.338 145 H C -1.253 174.126 175.328 0.085 0.000 1.057 145 H CA -0.543 55.527 56.048 0.037 0.000 1.202 145 H CB 2.433 32.270 29.762 0.125 0.000 1.466 145 H HN 0.395 nan 8.280 nan 0.000 0.499 146 V N 5.600 125.554 119.914 0.066 0.000 2.525 146 V HA 0.300 4.427 4.120 0.011 0.000 0.299 146 V C 0.035 176.180 176.094 0.085 0.000 1.034 146 V CA -0.569 61.796 62.300 0.108 0.000 0.863 146 V CB 2.080 33.923 31.823 0.033 0.000 0.999 146 V HN 0.625 nan 8.190 nan 0.000 0.423 147 I N 3.777 124.446 120.570 0.166 0.000 2.378 147 I HA 0.656 4.833 4.170 0.011 0.000 0.291 147 I C 0.631 176.846 176.117 0.164 0.000 0.992 147 I CA -0.332 61.084 61.300 0.192 0.000 1.154 147 I CB 2.012 40.126 38.000 0.191 0.000 1.315 147 I HN 0.730 nan 8.210 nan 0.000 0.448 148 G N 3.261 112.167 108.800 0.176 0.000 2.415 148 G HA2 0.617 4.583 3.960 0.011 0.000 0.327 148 G HA3 0.617 4.583 3.960 0.011 0.000 0.327 148 G C -0.823 174.206 174.900 0.215 0.000 1.182 148 G CA -0.213 44.979 45.100 0.154 0.000 0.924 148 G HN 0.498 nan 8.290 nan 0.000 0.470 149 T N -0.709 113.981 114.554 0.227 0.000 2.778 149 T HA 0.660 5.017 4.350 0.011 0.000 0.293 149 T C -1.670 173.244 174.700 0.356 0.000 1.144 149 T CA -0.630 61.660 62.100 0.317 0.000 1.010 149 T CB 1.613 70.711 68.868 0.383 0.000 1.325 149 T HN 0.704 nan 8.240 nan 0.000 0.515 150 H N 1.187 120.429 119.070 0.286 0.000 3.298 150 H HA 0.339 4.902 4.556 0.010 0.000 0.328 150 H C -0.474 175.046 175.328 0.321 0.000 1.278 150 H CA -0.549 55.642 56.048 0.238 0.000 1.609 150 H CB 0.649 30.509 29.762 0.163 0.000 2.082 150 H HN 0.849 nan 8.280 nan 0.000 0.465 151 T N 0.909 115.611 114.554 0.246 0.000 2.810 151 T HA 0.102 4.459 4.350 0.011 0.000 0.277 151 T C 0.590 175.268 174.700 -0.038 0.000 0.973 151 T CA -0.892 61.261 62.100 0.088 0.000 0.949 151 T CB 1.408 70.287 68.868 0.018 0.000 1.075 151 T HN 0.541 nan 8.240 nan 0.000 0.537 152 Q N 1.526 121.292 119.800 -0.056 0.000 2.269 152 Q HA 0.188 4.535 4.340 0.011 0.000 0.300 152 Q C -0.049 175.941 176.000 -0.017 0.000 1.070 152 Q CA 0.138 55.918 55.803 -0.038 0.000 0.957 152 Q CB -0.089 28.627 28.738 -0.037 0.000 1.131 152 Q HN 0.828 nan 8.270 nan 0.000 0.377 153 S N 2.657 118.347 115.700 -0.017 0.000 2.672 153 S HA 0.351 4.827 4.470 0.011 0.000 0.276 153 S C -0.576 174.026 174.600 0.003 0.000 1.207 153 S CA -1.005 57.196 58.200 0.002 0.000 1.002 153 S CB 0.900 64.104 63.200 0.007 0.000 0.998 153 S HN 0.672 nan 8.310 nan 0.000 0.542 154 E N 1.377 121.566 120.200 -0.018 0.000 2.341 154 E HA 0.053 4.410 4.350 0.011 0.000 0.256 154 E C -0.879 175.718 176.600 -0.005 0.000 1.125 154 E CA 0.156 56.543 56.400 -0.023 0.000 0.939 154 E CB 0.073 29.732 29.700 -0.068 0.000 0.991 154 E HN 0.431 nan 8.360 nan 0.000 0.458 155 D N 2.178 122.597 120.400 0.031 0.000 2.392 155 D HA 0.094 4.741 4.640 0.011 0.000 0.228 155 D C 0.284 176.621 176.300 0.061 0.000 1.074 155 D CA -0.351 53.691 54.000 0.070 0.000 0.838 155 D CB 1.372 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 3.017 118.756 115.700 0.065 0.000 2.442 156 S HA -0.081 4.396 4.470 0.011 0.000 0.236 156 S C 1.078 175.715 174.600 0.062 0.000 1.007 156 S CA 0.804 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 0.901 121.448 120.500 0.078 0.000 3.057 157 R HA 0.339 4.686 4.340 0.011 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 -1.818 116.792 118.600 0.016 0.000 3.097 158 c HA 0.626 5.202 4.570 0.011 0.000 0.422 158 c C 0.610 174.690 174.090 -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 3.106 111.851 108.800 -0.092 0.000 2.668 159 G HA2 0.292 4.259 3.960 0.011 0.000 0.266 159 G HA3 0.292 4.259 3.960 0.011 0.000 0.266 159 G C 0.739 175.681 174.900 0.071 0.000 1.328 159 G CA 0.852 45.882 45.100 -0.116 0.000 0.911 159 G HN 2.493 nan 8.290 nan 0.000 0.567 160 A N -1.523 121.438 122.820 0.236 0.000 2.134 160 A HA 0.645 4.972 4.320 0.011 0.000 0.223 160 A C 2.286 179.943 177.584 0.121 0.000 1.738 160 A CA 1.580 53.706 52.037 0.149 0.000 0.722 160 A CB -0.347 18.732 19.000 0.133 0.000 1.346 160 A HN 2.298 nan 8.150 nan 0.000 0.557 161 G N -1.914 106.949 108.800 0.106 0.000 3.805 161 G HA2 0.345 4.312 3.960 0.011 0.000 0.290 161 G HA3 0.345 4.312 3.960 0.011 0.000 0.290 161 G C 0.563 175.461 174.900 -0.004 0.000 1.077 161 G CA 0.096 45.212 45.100 0.027 0.000 0.852 161 G HN 0.533 nan 8.290 nan 0.000 0.531 162 H N 1.148 120.215 119.070 -0.005 0.000 2.423 162 H HA -0.089 4.473 4.556 0.010 0.000 0.297 162 H C 2.420 177.741 175.328 -0.012 0.000 1.075 162 H CA 1.789 57.832 56.048 -0.008 0.000 1.342 162 H CB 0.383 30.142 29.762 -0.006 0.000 1.395 162 H HN 0.464 nan 8.280 nan 0.000 0.530 163 D N 0.611 121.071 120.400 0.100 0.000 2.149 163 D HA -0.222 4.425 4.640 0.011 0.000 0.198 163 D C 2.157 178.462 176.300 0.009 0.000 0.990 163 D CA 1.227 55.254 54.000 0.045 0.000 0.839 163 D CB -0.373 40.449 40.800 0.036 0.000 0.948 163 D HN 0.380 nan 8.370 nan 0.000 0.460 164 R N 0.963 121.463 120.500 -0.001 0.000 2.075 164 R HA -0.046 4.300 4.340 0.011 0.000 0.232 164 R C 2.190 178.464 176.300 -0.043 0.000 1.126 164 R CA 1.091 57.179 56.100 -0.020 0.000 0.963 164 R CB 0.039 30.328 30.300 -0.019 0.000 0.858 164 R HN 0.073 nan 8.270 nan 0.000 0.435 165 K N 0.077 120.440 120.400 -0.062 0.000 2.148 165 K HA -0.050 4.277 4.320 0.011 0.000 0.204 165 K C 2.005 178.570 176.600 -0.058 0.000 1.050 165 K CA 1.267 57.507 56.287 -0.079 0.000 0.942 165 K CB -0.002 32.414 32.500 -0.140 0.000 0.724 165 K HN 0.242 nan 8.250 nan 0.000 0.446 166 I N 0.579 121.126 120.570 -0.038 0.000 2.233 166 I HA -0.237 3.940 4.170 0.011 0.000 0.243 166 I C 2.346 178.398 176.117 -0.109 0.000 1.093 166 I CA 1.061 62.333 61.300 -0.047 0.000 1.380 166 I CB -0.157 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 -0.192 4.155 4.340 0.011 0.000 0.239 167 R C 2.422 178.642 176.300 -0.134 0.000 1.135 167 R CA 1.542 57.564 56.100 -0.130 0.000 0.967 167 R CB -0.474 29.787 30.300 -0.065 0.000 0.861 167 R HN 0.396 nan 8.270 nan 0.000 0.442 168 A N 1.045 123.807 122.820 -0.096 0.000 1.865 168 A HA -0.249 4.078 4.320 0.011 0.000 0.217 168 A C 2.042 179.572 177.584 -0.090 0.000 1.191 168 A CA 1.651 53.637 52.037 -0.086 0.000 0.623 168 A CB -0.524 18.436 19.000 -0.068 0.000 0.826 168 A HN 0.432 nan 8.150 nan 0.000 0.444 169 E N -0.419 119.730 120.200 -0.085 0.000 2.058 169 E HA -0.274 4.083 4.350 0.011 0.000 0.194 169 E C 2.214 178.758 176.600 -0.094 0.000 0.997 169 E CA 1.533 57.896 56.400 -0.062 0.000 0.801 169 E CB -0.181 29.498 29.700 -0.036 0.000 0.746 169 E HN 0.769 nan 8.360 nan 0.000 0.450 170 Q N -0.161 119.489 119.800 -0.250 0.000 2.030 170 Q HA -0.183 4.164 4.340 0.011 0.000 0.204 170 Q C 2.302 178.153 176.000 -0.249 0.000 0.986 170 Q CA 1.967 57.439 55.803 -0.552 0.000 0.843 170 Q CB -0.153 27.831 28.738 -1.256 0.000 0.904 170 Q HN 0.370 nan 8.270 nan 0.000 0.420 171 M N 0.124 119.611 119.600 -0.189 0.000 2.267 171 M HA -0.187 4.300 4.480 0.011 0.000 0.263 171 M C 2.019 178.283 176.300 -0.060 0.000 1.063 171 M CA 1.140 56.387 55.300 -0.088 0.000 1.090 171 M CB -0.001 32.544 32.600 -0.091 0.000 1.392 171 M HN -0.048 nan 8.290 nan 0.000 0.422 172 K N 0.614 120.984 120.400 -0.050 0.000 2.097 172 K HA -0.104 4.223 4.320 0.011 0.000 0.205 172 K C 1.590 178.202 176.600 0.020 0.000 1.050 172 K CA 1.314 57.588 56.287 -0.022 0.000 0.938 172 K CB 0.009 32.499 32.500 -0.016 0.000 0.718 172 K HN 0.338 nan 8.250 nan 0.000 0.442 173 E N -0.087 120.161 120.200 0.079 0.000 2.153 173 E HA -0.174 4.183 4.350 0.011 0.000 0.194 173 E C 1.894 178.534 176.600 0.067 0.000 0.988 173 E CA 1.234 57.729 56.400 0.158 0.000 0.811 173 E CB -0.104 29.821 29.700 0.375 0.000 0.746 173 E HN 0.324 nan 8.360 nan 0.000 0.466 174 I N 1.055 121.590 120.570 -0.057 0.000 2.163 174 I HA -0.251 3.925 4.170 0.011 0.000 0.240 174 I C 2.667 178.688 176.117 -0.159 0.000 1.081 174 I CA 1.260 62.312 61.300 -0.412 0.000 1.353 174 I CB -0.367 37.382 38.000 -0.418 0.000 1.054 174 I HN 0.120 nan 8.210 nan 0.000 0.407 175 S N 0.203 115.853 115.700 -0.083 0.000 2.382 175 S HA -0.184 4.293 4.470 0.011 0.000 0.228 175 S C 1.585 176.176 174.600 -0.016 0.000 1.027 175 S CA 1.257 59.428 58.200 -0.048 0.000 0.991 175 S CB -0.473 62.694 63.200 -0.055 0.000 0.823 175 S HN 0.363 nan 8.310 nan 0.000 0.469 176 D N 0.934 121.340 120.400 0.010 0.000 2.144 176 D HA 0.006 4.653 4.640 0.011 0.000 0.200 176 D C 1.491 177.815 176.300 0.039 0.000 0.978 176 D CA 0.761 54.776 54.000 0.025 0.000 0.833 176 D CB -0.481 40.350 40.800 0.051 0.000 0.961 176 D HN 0.509 nan 8.370 nan 0.000 0.470 177 F N 1.341 121.244 119.950 -0.078 0.000 2.171 177 F HA -0.183 4.350 4.527 0.011 0.000 0.300 177 F C 1.968 177.712 175.800 -0.093 0.000 1.090 177 F CA 0.969 58.932 58.000 -0.061 0.000 1.293 177 F CB -0.020 38.971 39.000 -0.014 0.000 1.013 177 F HN -0.216 nan 8.300 nan 0.000 0.486 178 V N 1.208 121.046 119.914 -0.126 0.000 2.488 178 V HA -0.234 3.893 4.120 0.011 0.000 0.246 178 V C 2.228 178.208 176.094 -0.190 0.000 1.046 178 V CA 1.970 64.138 62.300 -0.220 0.000 1.053 178 V CB -0.744 31.024 31.823 -0.092 0.000 0.679 178 V HN 0.370 nan 8.190 nan 0.000 0.458 179 K N 2.673 123.011 120.400 -0.103 0.000 2.155 179 K HA -0.163 4.164 4.320 0.011 0.000 0.203 179 K C 1.836 178.373 176.600 -0.105 0.000 1.052 179 K CA 1.612 57.863 56.287 -0.060 0.000 0.948 179 K CB -0.607 31.872 32.500 -0.035 0.000 0.728 179 K HN 0.537 nan 8.250 nan 0.000 0.448 180 K N 0.269 120.577 120.400 -0.154 0.000 2.504 180 K HA 0.037 4.364 4.320 0.011 0.000 0.195 180 K C 1.565 178.032 176.600 -0.221 0.000 1.036 180 K CA 0.849 57.044 56.287 -0.154 0.000 0.984 180 K CB 0.136 32.560 32.500 -0.126 0.000 0.788 180 K HN -0.049 nan 8.250 nan 0.000 0.488 181 K N 1.308 121.517 120.400 -0.319 0.000 2.393 181 K HA 0.069 4.396 4.320 0.011 0.000 0.193 181 K C -0.282 176.198 176.600 -0.199 0.000 1.026 181 K CA 0.089 56.157 56.287 -0.365 0.000 1.064 181 K CB 0.020 32.154 32.500 -0.610 0.000 0.833 181 K HN 0.219 nan 8.250 nan 0.000 0.521 182 N N 0.888 119.512 118.700 -0.126 0.000 2.716 182 N HA -0.232 4.515 4.740 0.011 0.000 0.250 182 N C -0.979 174.510 175.510 -0.034 0.000 1.033 182 N CA 0.921 53.934 53.050 -0.062 0.000 0.727 182 N CB -1.603 36.851 38.487 -0.055 0.000 0.950 182 N HN 0.318 nan 8.380 nan 0.000 0.541 183 I N 0.749 121.304 120.570 -0.025 0.000 2.533 183 I HA 0.085 4.262 4.170 0.011 0.000 0.284 183 I C -1.538 174.640 176.117 0.103 0.000 1.109 183 I CA -1.451 59.823 61.300 -0.042 0.000 1.412 183 I CB 0.324 38.133 38.000 -0.317 0.000 1.396 183 I HN -0.165 nan 8.210 nan 0.000 0.543 184 P HA -0.068 nan 4.420 nan 0.000 0.264 184 P C 0.030 177.379 177.300 0.081 0.000 1.179 184 P CA 0.094 63.226 63.100 0.054 0.000 0.763 184 P CB 0.526 32.268 31.700 0.070 0.000 0.806 185 K N 1.830 122.213 120.400 -0.030 0.000 2.439 185 K HA -0.075 4.252 4.320 0.011 0.000 0.197 185 K C 0.969 177.565 176.600 -0.007 0.000 1.041 185 K CA 0.996 57.222 56.287 -0.102 0.000 0.970 185 K CB -0.346 32.054 32.500 -0.166 0.000 0.773 185 K HN 0.536 nan 8.250 nan 0.000 0.479 186 D N -0.358 120.057 120.400 0.025 0.000 2.325 186 D HA -0.026 4.621 4.640 0.011 0.000 0.225 186 D C -0.514 175.826 176.300 0.068 0.000 1.096 186 D CA 0.102 54.122 54.000 0.034 0.000 0.844 186 D CB 0.118 40.933 40.800 0.025 0.000 0.925 186 D HN 0.113 nan 8.370 nan 0.000 0.513 187 E N 0.133 120.399 120.200 0.110 0.000 2.222 187 E HA 0.319 4.675 4.350 0.011 0.000 0.267 187 E C -0.755 175.928 176.600 0.138 0.000 0.884 187 E CA -0.677 55.814 56.400 0.151 0.000 0.764 187 E CB 1.883 31.727 29.700 0.240 0.000 1.169 187 E HN -0.116 nan 8.360 nan 0.000 0.413 188 T N 1.290 115.911 114.554 0.111 0.000 2.897 188 T HA 0.270 4.626 4.350 0.011 0.000 0.294 188 T C -0.207 174.497 174.700 0.008 0.000 1.004 188 T CA -0.495 61.599 62.100 -0.012 0.000 1.106 188 T CB 0.744 69.539 68.868 -0.122 0.000 0.949 188 T HN 0.113 nan 8.240 nan 0.000 0.520 189 V N 3.878 123.711 119.914 -0.134 0.000 2.340 189 V HA 0.284 4.410 4.120 0.011 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 -0.052 0.000 0.820 189 V CB -0.243 31.461 31.823 -0.197 0.000 1.028 189 V HN 0.780 nan 8.190 nan 0.000 0.436 190 Y N 4.288 124.635 120.300 0.077 0.000 2.326 190 Y HA 0.570 5.126 4.550 0.011 0.000 0.333 190 Y C 0.491 176.445 175.900 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 2.309 123.038 120.570 0.265 0.000 2.531 191 I HA 0.461 4.638 4.170 0.011 0.000 0.283 191 I C 0.057 176.298 176.117 0.206 0.000 1.083 191 I CA -0.271 61.155 61.300 0.210 0.000 1.071 191 I CB 1.414 39.524 38.000 0.183 0.000 1.210 191 I HN 0.752 nan 8.210 nan 0.000 0.450 192 G N 3.012 111.906 108.800 0.156 0.000 3.015 192 G HA2 0.926 4.892 3.960 0.011 0.000 0.281 192 G HA3 0.926 4.892 3.960 0.011 0.000 0.281 192 G C -0.418 174.560 174.900 0.131 0.000 1.386 192 G CA -0.516 44.649 45.100 0.110 0.000 0.959 192 G HN 0.958 nan 8.290 nan 0.000 0.522 193 G N -0.890 107.974 108.800 0.107 0.000 2.373 193 G HA2 0.250 4.217 3.960 0.011 0.000 0.634 193 G HA3 0.250 4.217 3.960 0.011 0.000 0.634 193 G C -1.454 173.538 174.900 0.153 0.000 1.267 193 G CA -0.016 45.151 45.100 0.111 0.000 1.008 193 G HN 0.865 nan 8.290 nan 0.000 0.497 194 D N 0.859 121.342 120.400 0.139 0.000 2.422 194 D HA 0.417 5.064 4.640 0.011 0.000 0.227 194 D C 1.743 178.247 176.300 0.341 0.000 1.190 194 D CA -0.367 53.755 54.000 0.204 0.000 0.905 194 D CB 0.206 41.039 40.800 0.055 0.000 1.034 194 D HN 0.409 nan 8.370 nan 0.000 0.507 195 L N 2.675 124.118 121.223 0.366 0.000 2.591 195 L HA 0.077 4.424 4.340 0.011 0.000 0.228 195 L C 0.662 177.699 176.870 0.279 0.000 1.133 195 L CA -0.212 54.827 54.840 0.332 0.000 0.880 195 L CB -0.421 41.857 42.059 0.365 0.000 1.033 195 L HN 0.392 nan 8.230 nan 0.000 0.450 196 N N 0.614 119.490 118.700 0.293 0.000 2.721 196 N HA -0.155 4.592 4.740 0.011 0.000 0.249 196 N C -0.742 174.888 175.510 0.201 0.000 1.072 196 N CA 0.503 53.680 53.050 0.212 0.000 0.710 196 N CB -1.135 37.437 38.487 0.142 0.000 0.993 196 N HN 0.100 nan 8.380 nan 0.000 0.547 197 V N 0.930 121.030 119.914 0.309 0.000 2.409 197 V HA 0.221 4.347 4.120 0.011 0.000 0.290 197 V C 0.393 176.739 176.094 0.420 0.000 1.017 197 V CA -1.046 61.435 62.300 0.302 0.000 0.841 197 V CB 1.970 33.951 31.823 0.264 0.000 1.003 197 V HN 0.166 nan 8.190 nan 0.000 0.426 198 N N 4.316 123.181 118.700 0.275 0.000 2.447 198 N HA 0.021 4.767 4.740 0.011 0.000 0.263 198 N C 0.107 175.735 175.510 0.197 0.000 1.226 198 N CA 0.273 53.460 53.050 0.230 0.000 0.906 198 N CB 0.677 39.236 38.487 0.120 0.000 1.060 198 N HN 0.683 nan 8.380 nan 0.000 0.468 199 K N 2.376 122.847 120.400 0.119 0.000 2.527 199 K HA 0.052 4.378 4.320 0.011 0.000 0.278 199 K C 0.394 176.694 176.600 -0.500 0.000 0.981 199 K CA 0.810 56.868 56.287 -0.382 0.000 1.009 199 K CB -0.041 32.114 32.500 -0.576 0.000 0.895 199 K HN 0.773 nan 8.250 nan 0.000 0.493 200 G N 2.620 110.884 108.800 -0.894 0.000 2.350 200 G HA2 -0.241 3.726 3.960 0.011 0.000 0.298 200 G HA3 -0.241 3.726 3.960 0.011 0.000 0.298 200 G C -0.100 174.729 174.900 -0.119 0.000 1.037 200 G CA 0.734 45.595 45.100 -0.397 0.000 1.074 200 G HN 0.846 nan 8.290 nan 0.000 0.511 201 T N -3.552 111.017 114.554 0.024 0.000 2.901 201 T HA 0.750 5.107 4.350 0.011 0.000 0.293 201 T C -1.443 173.333 174.700 0.127 0.000 1.084 201 T CA -1.326 60.818 62.100 0.074 0.000 1.008 201 T CB 2.898 71.814 68.868 0.079 0.000 1.170 201 T HN -0.143 nan 8.240 nan 0.000 0.509 202 P HA -0.108 nan 4.420 nan 0.000 0.217 202 P C 1.278 178.617 177.300 0.064 0.000 1.148 202 P CA 1.117 64.253 63.100 0.061 0.000 0.828 202 P CB 0.178 31.898 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 -0.181 4.176 4.350 0.011 0.000 0.192 203 E C 1.768 178.412 176.600 0.073 0.000 0.983 203 E CA 0.513 56.947 56.400 0.057 0.000 0.818 203 E CB -0.574 29.161 29.700 0.059 0.000 0.758 203 E HN 0.143 nan 8.360 nan 0.000 0.467 204 F N 1.448 121.391 119.950 -0.011 0.000 2.171 204 F HA -0.133 4.401 4.527 0.012 0.000 0.300 204 F C 1.893 177.656 175.800 -0.061 0.000 1.090 204 F CA 1.339 59.322 58.000 -0.027 0.000 1.293 204 F CB 0.104 39.107 39.000 0.005 0.000 1.013 204 F HN -0.100 nan 8.300 nan 0.000 0.486 205 K N 0.771 121.215 120.400 0.075 0.000 2.057 205 K HA -0.148 4.178 4.320 0.011 0.000 0.207 205 K C 1.669 178.185 176.600 -0.141 0.000 1.049 205 K CA 1.762 58.027 56.287 -0.037 0.000 0.931 205 K CB -0.635 31.886 32.500 0.035 0.000 0.714 205 K HN 0.254 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 -0.149 4.497 4.640 0.011 0.000 0.200 206 D C 1.728 177.924 176.300 -0.174 0.000 0.978 206 D CA 0.858 54.790 54.000 -0.113 0.000 0.833 206 D CB -0.131 40.627 40.800 -0.070 0.000 0.961 206 D HN 0.185 nan 8.370 nan 0.000 0.470 207 M N 0.229 119.692 119.600 -0.229 0.000 2.117 207 M HA -0.143 4.344 4.480 0.011 0.000 0.262 207 M C 1.855 177.924 176.300 -0.386 0.000 1.065 207 M CA 1.205 56.336 55.300 -0.281 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 0.057 120.964 121.223 -0.526 0.000 2.083 208 L HA -0.228 4.119 4.340 0.011 0.000 0.209 208 L C 2.228 178.891 176.870 -0.344 0.000 1.083 208 L CA 1.199 55.710 54.840 -0.550 0.000 0.752 208 L CB -0.609 41.118 42.059 -0.554 0.000 0.899 208 L HN 0.233 nan 8.230 nan 0.000 0.433 209 K N -0.059 120.192 120.400 -0.250 0.000 2.186 209 K HA -0.020 4.307 4.320 0.011 0.000 0.202 209 K C 1.733 178.245 176.600 -0.147 0.000 1.052 209 K CA 0.934 57.118 56.287 -0.172 0.000 0.965 209 K CB -0.261 32.162 32.500 -0.129 0.000 0.746 209 K HN 0.327 nan 8.250 nan 0.000 0.457 210 N N 0.049 118.657 118.700 -0.152 0.000 2.171 210 N HA -0.048 4.698 4.740 0.011 0.000 0.184 210 N C 1.257 176.693 175.510 -0.122 0.000 1.021 210 N CA 0.661 53.639 53.050 -0.120 0.000 0.854 210 N CB -0.005 38.414 38.487 -0.112 0.000 0.994 210 N HN -0.001 nan 8.380 nan 0.000 0.426 211 L N 0.893 122.021 121.223 -0.159 0.000 2.551 211 L HA -0.003 4.344 4.340 0.011 0.000 0.228 211 L C 0.356 177.140 176.870 -0.143 0.000 1.153 211 L CA 0.186 54.939 54.840 -0.144 0.000 0.851 211 L CB -0.488 41.471 42.059 -0.167 0.000 0.959 211 L HN 0.353 nan 8.230 nan 0.000 0.451 212 N N 0.552 119.158 118.700 -0.156 0.000 2.708 212 N HA -0.178 4.569 4.740 0.011 0.000 0.255 212 N C -1.057 174.358 175.510 -0.158 0.000 1.046 212 N CA -0.021 52.949 53.050 -0.134 0.000 0.715 212 N CB -0.437 38.002 38.487 -0.080 0.000 0.895 212 N HN 0.041 nan 8.380 nan 0.000 0.545 213 V N 1.621 121.382 119.914 -0.254 0.000 2.841 213 V HA 0.401 4.528 4.120 0.011 0.000 0.310 213 V C 0.051 175.925 176.094 -0.366 0.000 1.090 213 V CA -0.995 61.108 62.300 -0.328 0.000 0.930 213 V CB 2.055 33.554 31.823 -0.541 0.000 1.014 213 V HN 0.284 nan 8.190 nan 0.000 0.425 214 N N 1.916 120.464 118.700 -0.253 0.000 2.483 214 N HA 0.233 4.979 4.740 0.011 0.000 0.269 214 N C -0.489 174.904 175.510 -0.195 0.000 1.209 214 N CA -0.340 52.601 53.050 -0.182 0.000 0.969 214 N CB 1.155 39.592 38.487 -0.083 0.000 1.173 214 N HN 0.768 nan 8.380 nan 0.000 0.475 215 D N -0.576 119.779 120.400 -0.075 0.000 2.398 215 D HA 0.341 4.988 4.640 0.011 0.000 0.247 215 D C -0.781 175.585 176.300 0.110 0.000 1.227 215 D CA -0.091 53.963 54.000 0.091 0.000 0.980 215 D CB 0.888 41.807 40.800 0.200 0.000 1.106 215 D HN -0.006 nan 8.370 nan 0.000 0.493 216 V N 1.170 121.128 119.914 0.073 0.000 2.876 216 V HA 0.302 4.428 4.120 0.011 0.000 0.312 216 V C -0.230 175.578 176.094 -0.476 0.000 1.085 216 V CA -0.936 61.256 62.300 -0.179 0.000 0.945 216 V CB 1.861 33.560 31.823 -0.208 0.000 1.017 216 V HN 0.440 nan 8.190 nan 0.000 0.428 217 L N 3.566 124.601 121.223 -0.313 0.000 2.410 217 L HA 0.348 4.695 4.340 0.011 0.000 0.273 217 L C -0.931 175.720 176.870 -0.365 0.000 1.152 217 L CA 0.042 54.737 54.840 -0.242 0.000 0.855 217 L CB 0.058 42.058 42.059 -0.097 0.000 1.129 217 L HN 0.567 nan 8.230 nan 0.000 0.463 218 Y N 1.681 121.992 120.300 0.019 0.000 2.387 218 Y HA 0.670 5.228 4.550 0.014 0.000 0.330 218 Y C 0.396 176.307 175.900 0.018 0.000 1.133 218 Y CA -0.630 57.479 58.100 0.016 0.000 1.152 218 Y CB 1.767 40.225 38.460 -0.004 0.000 1.215 218 Y HN 0.624 nan 8.280 nan 0.000 0.466 219 A N 0.886 123.818 122.820 0.187 0.000 2.515 219 A HA 0.837 5.164 4.320 0.011 0.000 0.296 219 A C 0.398 178.063 177.584 0.136 0.000 1.094 219 A CA -0.131 51.989 52.037 0.139 0.000 0.718 219 A CB 1.028 20.111 19.000 0.138 0.000 1.307 219 A HN 1.336 nan 8.150 nan 0.000 0.408 220 G N 0.491 109.352 108.800 0.103 0.000 2.728 220 G HA2 -0.181 3.786 3.960 0.011 0.000 0.269 220 G HA3 -0.181 3.786 3.960 0.011 0.000 0.269 220 G C 0.197 175.154 174.900 0.095 0.000 1.334 220 G CA 0.349 45.503 45.100 0.089 0.000 0.974 220 G HN 1.473 nan 8.290 nan 0.000 0.550 221 H N 2.766 121.820 119.070 -0.028 0.000 2.458 221 H HA 0.412 4.975 4.556 0.012 0.000 0.330 221 H C 1.368 176.701 175.328 0.009 0.000 1.111 221 H CA 0.256 56.271 56.048 -0.055 0.000 1.245 221 H CB 0.698 30.361 29.762 -0.165 0.000 1.456 221 H HN 0.655 nan 8.280 nan 0.000 0.488 222 N N 2.435 120.979 118.700 -0.261 0.000 2.362 222 N HA -0.019 4.728 4.740 0.011 0.000 0.211 222 N C -0.473 175.045 175.510 0.013 0.000 1.170 222 N CA -0.303 52.684 53.050 -0.105 0.000 0.828 222 N CB 0.558 38.945 38.487 -0.167 0.000 1.034 222 N HN 0.054 nan 8.380 nan 0.000 0.475 223 S N -1.387 114.330 115.700 0.029 0.000 2.549 223 S HA 0.336 4.812 4.470 0.011 0.000 0.280 223 S C 0.092 174.753 174.600 0.102 0.000 1.109 223 S CA -0.560 57.705 58.200 0.108 0.000 0.905 223 S CB 2.152 65.416 63.200 0.108 0.000 1.081 223 S HN 0.114 nan 8.310 nan 0.000 0.477 224 T N 1.957 116.464 114.554 -0.078 0.000 3.026 224 T HA 0.193 4.550 4.350 0.011 0.000 0.245 224 T C -0.810 173.789 174.700 -0.168 0.000 1.004 224 T CA 0.051 62.057 62.100 -0.157 0.000 1.069 224 T CB 0.008 68.640 68.868 -0.394 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 -0.379 0.000 2.338 225 W HA 0.553 5.215 4.660 0.004 0.000 0.315 225 W C -1.723 174.691 176.519 -0.175 0.000 1.005 225 W CA -1.097 55.977 57.345 -0.451 0.000 1.380 225 W CB 0.725 29.870 29.460 -0.526 0.000 1.235 225 W HN -0.125 nan 8.180 nan 0.000 0.409 226 D N 7.674 127.754 120.400 -0.533 0.000 2.420 226 D HA 0.344 4.990 4.640 0.011 0.000 0.255 226 D C -2.056 173.953 176.300 -0.486 0.000 1.185 226 D CA -2.419 51.380 54.000 -0.335 0.000 0.904 226 D CB 2.112 42.982 40.800 0.115 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 0.648 177.829 177.300 -0.198 0.000 1.225 227 P CA 0.629 63.449 63.100 -0.467 0.000 0.768 227 P CB 0.337 31.748 31.700 -0.481 0.000 1.020 228 Q N -1.284 118.438 119.800 -0.130 0.000 2.396 228 Q HA 0.061 4.408 4.340 0.011 0.000 0.220 228 Q C 1.550 177.542 176.000 -0.015 0.000 0.900 228 Q CA 1.184 56.959 55.803 -0.046 0.000 0.925 228 Q CB 0.244 28.974 28.738 -0.014 0.000 1.065 228 Q HN 0.300 nan 8.270 nan 0.000 0.535 229 S N -1.234 114.465 115.700 -0.002 0.000 2.589 229 S HA 0.097 4.574 4.470 0.011 0.000 0.235 229 S C 0.260 174.887 174.600 0.045 0.000 1.051 229 S CA -0.450 57.774 58.200 0.040 0.000 0.978 229 S CB 0.049 63.292 63.200 0.072 0.000 0.929 229 S HN 0.079 nan 8.310 nan 0.000 0.523 230 N N 1.533 120.201 118.700 -0.053 0.000 2.419 230 N HA 0.399 5.145 4.740 0.011 0.000 0.264 230 N C 0.763 176.223 175.510 -0.083 0.000 1.031 230 N CA -0.005 52.961 53.050 -0.139 0.000 0.951 230 N CB 1.188 39.428 38.487 -0.411 0.000 1.101 230 N HN 0.089 nan 8.380 nan 0.000 0.488 231 S N 2.884 118.581 115.700 -0.003 0.000 2.383 231 S HA -0.135 4.341 4.470 0.011 0.000 0.229 231 S C 1.624 176.323 174.600 0.165 0.000 1.030 231 S CA 0.991 59.258 58.200 0.111 0.000 1.002 231 S CB -0.236 63.049 63.200 0.142 0.000 0.829 231 S HN 0.607 nan 8.310 nan 0.000 0.467 232 I N 1.452 122.024 120.570 0.004 0.000 2.400 232 I HA -0.026 4.151 4.170 0.011 0.000 0.248 232 I C 2.709 178.793 176.117 -0.055 0.000 1.109 232 I CA 0.874 62.120 61.300 -0.090 0.000 1.425 232 I CB -0.496 37.364 38.000 -0.233 0.000 1.094 232 I HN 0.252 nan 8.210 nan 0.000 0.425 233 A N 1.067 123.783 122.820 -0.172 0.000 1.930 233 A HA -0.228 4.099 4.320 0.011 0.000 0.217 233 A C 2.398 179.900 177.584 -0.138 0.000 1.175 233 A CA 1.710 53.599 52.037 -0.247 0.000 0.627 233 A CB -0.492 18.021 19.000 -0.812 0.000 0.815 233 A HN 0.346 nan 8.150 nan 0.000 0.443 234 K N -1.703 118.640 120.400 -0.096 0.000 2.057 234 K HA -0.215 4.112 4.320 0.011 0.000 0.207 234 K C 1.897 178.561 176.600 0.107 0.000 1.049 234 K CA 1.780 58.062 56.287 -0.009 0.000 0.931 234 K CB -0.376 32.133 32.500 0.015 0.000 0.714 234 K HN 0.548 nan 8.250 nan 0.000 0.440 235 Y N 1.832 122.183 120.300 0.086 0.000 2.163 235 Y HA -0.243 4.314 4.550 0.013 0.000 0.288 235 Y C 1.954 177.922 175.900 0.113 0.000 1.136 235 Y CA 1.902 60.097 58.100 0.159 0.000 1.147 235 Y CB -0.181 38.454 38.460 0.291 0.000 0.987 235 Y HN 0.206 nan 8.280 nan 0.000 0.509 236 N N -0.403 118.498 118.700 0.336 0.000 2.013 236 N HA -0.216 4.531 4.740 0.011 0.000 0.195 236 N C -0.614 174.767 175.510 -0.214 0.000 1.051 236 N CA 1.751 54.889 53.050 0.146 0.000 0.851 236 N CB -0.601 38.070 38.487 0.307 0.000 1.044 236 N HN 0.352 nan 8.380 nan 0.000 0.422 237 Y N -0.950 119.487 120.300 0.229 0.000 2.535 237 Y HA 0.328 4.886 4.550 0.013 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 2.244 40.912 38.460 0.347 0.000 1.095 237 Y HN 0.044 nan 8.280 nan 0.000 0.534 238 P HA -0.084 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 1.100 64.235 63.100 0.059 0.000 0.777 238 P CB 0.442 32.152 31.700 0.016 0.000 0.794 239 N N -0.111 118.670 118.700 0.136 0.000 2.137 239 N HA -0.132 4.615 4.740 0.011 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 -0.708 37.881 38.487 0.169 0.000 1.002 239 N HN 0.244 nan 8.380 nan 0.000 0.428 240 G N 0.670 109.540 108.800 0.117 0.000 2.464 240 G HA2 -0.230 3.737 3.960 0.011 0.000 0.216 240 G HA3 -0.230 3.737 3.960 0.011 0.000 0.216 240 G C -0.801 174.176 174.900 0.127 0.000 1.186 240 G CA 0.001 45.135 45.100 0.056 0.000 1.010 240 G HN 0.262 nan 8.290 nan 0.000 0.585 241 K N -0.136 120.317 120.400 0.088 0.000 4.823 241 K HA -0.101 4.226 4.320 0.011 0.000 0.357 241 K C -2.467 174.247 176.600 0.190 0.000 1.055 241 K CA 1.025 57.383 56.287 0.118 0.000 1.110 241 K CB -1.353 31.221 32.500 0.123 0.000 1.617 241 K HN 0.504 nan 8.250 nan 0.000 0.424 242 P HA 0.083 nan 4.420 nan 0.000 0.267 242 P C -0.320 177.089 177.300 0.181 0.000 1.200 242 P CA 0.403 63.571 63.100 0.113 0.000 0.772 242 P CB 0.582 32.298 31.700 0.026 0.000 0.855 243 E N 0.465 120.821 120.200 0.260 0.000 2.392 243 E HA 0.371 4.728 4.350 0.011 0.000 0.269 243 E C -1.105 175.580 176.600 0.142 0.000 0.924 243 E CA -0.693 55.820 56.400 0.188 0.000 0.784 243 E CB 1.755 31.560 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 4.886 4.556 0.010 0.000 0.310 244 H C -0.170 175.123 175.328 -0.059 0.000 1.004 244 H CA -0.151 55.854 56.048 -0.072 0.000 1.267 244 H CB 0.259 29.927 29.762 -0.158 0.000 1.437 244 H HN 0.366 nan 8.280 nan 0.000 0.498 245 L N 2.413 123.566 121.223 -0.116 0.000 2.840 245 L HA 0.315 4.661 4.340 0.011 0.000 0.249 245 L C -0.257 176.600 176.870 -0.022 0.000 1.119 245 L CA -0.090 54.805 54.840 0.090 0.000 0.930 245 L CB 0.548 42.722 42.059 0.193 0.000 1.295 245 L HN 0.489 nan 8.230 nan 0.000 0.534 246 D N 0.092 120.317 120.400 -0.292 0.000 2.225 246 D HA 0.478 5.124 4.640 0.011 0.000 0.248 246 D C -1.103 174.925 176.300 -0.454 0.000 1.096 246 D CA 0.352 54.231 54.000 -0.202 0.000 0.863 246 D CB 0.897 41.639 40.800 -0.097 0.000 1.156 246 D HN -0.114 nan 8.370 nan 0.000 0.450 247 Y N 0.522 120.829 120.300 0.012 0.000 2.553 247 Y HA 0.498 5.054 4.550 0.009 0.000 0.347 247 Y C -0.270 175.456 175.900 -0.290 0.000 1.019 247 Y CA -1.432 56.554 58.100 -0.191 0.000 1.032 247 Y CB 1.521 39.700 38.460 -0.468 0.000 1.284 247 Y HN 0.261 nan 8.280 nan 0.000 0.466 248 I N 0.294 120.733 120.570 -0.218 0.000 2.498 248 I HA 0.762 4.939 4.170 0.011 0.000 0.290 248 I C -1.885 174.080 176.117 -0.254 0.000 1.032 248 I CA -0.413 60.794 61.300 -0.156 0.000 1.073 248 I CB 1.398 39.396 38.000 -0.003 0.000 1.251 248 I HN 0.516 nan 8.210 nan 0.000 0.426 249 F N 2.583 122.637 119.950 0.173 0.000 2.835 249 F HA 0.777 5.310 4.527 0.010 0.000 0.373 249 F C 0.140 175.961 175.800 0.036 0.000 1.209 249 F CA -0.642 57.410 58.000 0.088 0.000 1.082 249 F CB 2.238 41.254 39.000 0.027 0.000 1.472 249 F HN 0.583 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 0.312 4.669 4.350 0.011 0.000 0.305 250 T C -1.422 173.261 174.700 -0.028 0.000 1.119 250 T CA -0.944 61.127 62.100 -0.047 0.000 1.008 250 T CB 1.679 70.412 68.868 -0.226 0.000 1.129 250 T HN 0.474 nan 8.240 nan 0.000 0.480 251 D N 1.129 121.503 120.400 -0.044 0.000 2.458 251 D HA 0.124 4.771 4.640 0.011 0.000 0.243 251 D C 1.514 177.813 176.300 -0.002 0.000 1.146 251 D CA -0.086 53.906 54.000 -0.014 0.000 0.877 251 D CB 0.979 41.790 40.800 0.018 0.000 1.176 251 D HN 0.704 nan 8.370 nan 0.000 0.461 252 K N 1.993 122.373 120.400 -0.032 0.000 2.211 252 K HA -0.098 4.229 4.320 0.011 0.000 0.203 252 K C 0.432 177.011 176.600 -0.035 0.000 1.050 252 K CA 0.914 57.173 56.287 -0.047 0.000 0.945 252 K CB 0.271 32.725 32.500 -0.077 0.000 0.732 252 K HN 0.314 nan 8.250 nan 0.000 0.451 253 D N 0.235 120.627 120.400 -0.014 0.000 2.328 253 D HA 0.080 4.727 4.640 0.011 0.000 0.221 253 D C -0.332 175.836 176.300 -0.219 0.000 1.072 253 D CA 0.327 54.271 54.000 -0.093 0.000 0.850 253 D CB 0.183 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 -0.472 118.552 119.070 -0.076 0.000 2.864 254 H HA 0.209 4.772 4.556 0.011 0.000 0.354 254 H C 0.168 175.453 175.328 -0.072 0.000 1.208 254 H CA -0.803 55.200 56.048 -0.075 0.000 1.191 254 H CB 1.118 30.828 29.762 -0.086 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 4.231 4.320 0.011 0.000 0.277 255 K C -0.676 175.911 176.600 -0.021 0.000 1.052 255 K CA 0.418 56.716 56.287 0.018 0.000 1.114 255 K CB 0.209 32.729 32.500 0.033 0.000 0.869 255 K HN 0.565 nan 8.250 nan 0.000 0.481 256 Q N 5.042 124.825 119.800 -0.028 0.000 2.271 256 Q HA 0.369 4.716 4.340 0.011 0.000 0.258 256 Q C -2.300 173.682 176.000 -0.030 0.000 0.936 256 Q CA -1.784 53.992 55.803 -0.046 0.000 0.909 256 Q CB 1.322 30.039 28.738 -0.035 0.000 1.253 256 Q HN 0.373 nan 8.270 nan 0.000 0.440 257 P HA 0.073 nan 4.420 nan 0.000 0.272 257 P C -0.135 177.177 177.300 0.019 0.000 1.223 257 P CA -0.226 62.883 63.100 0.015 0.000 0.784 257 P CB 0.846 32.575 31.700 0.049 0.000 0.923 258 K N 0.787 121.207 120.400 0.033 0.000 1.971 258 K HA -0.200 4.127 4.320 0.011 0.000 0.221 258 K C 0.740 177.353 176.600 0.022 0.000 1.050 258 K CA 1.616 57.919 56.287 0.027 0.000 0.967 258 K CB -0.170 32.352 32.500 0.037 0.000 0.733 258 K HN 0.376 nan 8.250 nan 0.000 0.445 259 Q N 0.834 120.652 119.800 0.030 0.000 3.064 259 Q HA 0.220 4.567 4.340 0.011 0.000 0.258 259 Q C -1.761 174.234 176.000 -0.008 0.000 0.972 259 Q CA -0.198 55.614 55.803 0.014 0.000 0.761 259 Q CB 0.712 29.467 28.738 0.027 0.000 1.281 259 Q HN 0.112 nan 8.270 nan 0.000 0.455 260 L N 2.669 123.882 121.223 -0.017 0.000 2.462 260 L HA 0.480 4.827 4.340 0.011 0.000 0.272 260 L C -0.779 176.001 176.870 -0.150 0.000 1.166 260 L CA 0.091 54.903 54.840 -0.047 0.000 0.880 260 L CB 0.900 42.971 42.059 0.020 0.000 1.142 260 L HN 0.382 nan 8.230 nan 0.000 0.473 261 V N 3.566 123.294 119.914 -0.310 0.000 2.789 261 V HA 0.664 4.791 4.120 0.011 0.000 0.311 261 V C -0.767 175.075 176.094 -0.420 0.000 1.073 261 V CA -0.840 61.228 62.300 -0.387 0.000 0.921 261 V CB 2.159 33.746 31.823 -0.395 0.000 1.009 261 V HN 0.816 nan 8.190 nan 0.000 0.426 262 N N 3.536 122.084 118.700 -0.254 0.000 2.422 262 N HA 0.404 5.150 4.740 0.011 0.000 0.266 262 N C -0.735 174.787 175.510 0.021 0.000 1.007 262 N CA -0.126 52.874 53.050 -0.082 0.000 0.941 262 N CB 1.543 40.089 38.487 0.098 0.000 1.115 262 N HN 0.955 nan 8.380 nan 0.000 0.492 263 E N 1.967 122.189 120.200 0.036 0.000 2.158 263 E HA 0.322 4.679 4.350 0.011 0.000 0.271 263 E C -1.061 175.587 176.600 0.079 0.000 0.911 263 E CA -0.734 55.738 56.400 0.120 0.000 0.767 263 E CB 1.016 30.854 29.700 0.230 0.000 1.120 263 E HN 0.167 nan 8.360 nan 0.000 0.405 264 V N 5.109 125.066 119.914 0.072 0.000 2.432 264 V HA 0.133 4.260 4.120 0.011 0.000 0.271 264 V C 0.103 176.147 176.094 -0.084 0.000 1.046 264 V CA -0.531 61.762 62.300 -0.011 0.000 0.945 264 V CB 1.118 32.952 31.823 0.019 0.000 0.992 264 V HN 0.501 nan 8.190 nan 0.000 0.471 265 V N 4.852 124.672 119.914 -0.157 0.000 2.509 265 V HA 0.330 4.456 4.120 0.011 0.000 0.284 265 V C 1.065 176.941 176.094 -0.364 0.000 1.047 265 V CA 0.197 62.374 62.300 -0.205 0.000 0.952 265 V CB 1.704 33.407 31.823 -0.201 0.000 0.988 265 V HN 1.034 nan 8.190 nan 0.000 0.469 266 T N -0.288 114.041 114.554 -0.375 0.000 3.182 266 T HA 0.222 4.578 4.350 0.011 0.000 0.277 266 T C 0.345 174.966 174.700 -0.132 0.000 1.013 266 T CA -0.308 61.458 62.100 -0.557 0.000 0.900 266 T CB -0.056 68.405 68.868 -0.679 0.000 1.098 266 T HN 0.666 nan 8.240 nan 0.000 0.543 267 E N 1.784 121.991 120.200 0.012 0.000 2.442 267 E HA 0.127 4.483 4.350 0.011 0.000 0.262 267 E C -0.563 176.299 176.600 0.437 0.000 1.004 267 E CA 0.315 56.844 56.400 0.215 0.000 0.928 267 E CB 0.477 30.341 29.700 0.273 0.000 0.937 267 E HN 0.443 nan 8.360 nan 0.000 0.446 268 K N 3.980 124.572 120.400 0.320 0.000 2.443 268 K HA 0.495 4.821 4.320 0.011 0.000 0.251 268 K C -2.535 174.055 176.600 -0.018 0.000 0.972 268 K CA -1.890 54.454 56.287 0.095 0.000 0.833 268 K CB 1.956 34.488 32.500 0.054 0.000 1.317 268 K HN 0.390 nan 8.250 nan 0.000 0.441 269 P HA 0.275 nan 4.420 nan 0.000 0.283 269 P C -1.280 176.025 177.300 0.009 0.000 1.278 269 P CA -0.889 62.130 63.100 -0.135 0.000 0.834 269 P CB 0.625 32.144 31.700 -0.302 0.000 1.150 270 K N 1.249 121.689 120.400 0.066 0.000 2.451 270 K HA 0.157 4.484 4.320 0.011 0.000 0.280 270 K C -2.034 174.627 176.600 0.102 0.000 1.020 270 K CA -1.012 55.318 56.287 0.071 0.000 1.008 270 K CB -0.872 31.674 32.500 0.077 0.000 0.917 270 K HN 0.366 nan 8.250 nan 0.000 0.478 271 P HA -0.135 nan 4.420 nan 0.000 0.261 271 P C -1.028 176.326 177.300 0.090 0.000 1.173 271 P CA 0.290 63.385 63.100 -0.008 0.000 0.760 271 P CB 0.166 31.823 31.700 -0.072 0.000 0.783 272 W N 2.693 124.020 121.300 0.045 0.000 2.578 272 W HA 0.658 5.325 4.660 0.011 0.000 0.364 272 W C -1.046 175.526 176.519 0.088 0.000 1.144 272 W CA -1.047 56.337 57.345 0.066 0.000 1.242 272 W CB 0.621 30.130 29.460 0.081 0.000 1.382 272 W HN 0.159 nan 8.180 nan 0.000 0.625 273 D N 0.665 121.319 120.400 0.422 0.000 2.278 273 D HA 0.378 5.025 4.640 0.011 0.000 0.245 273 D C -1.587 174.988 176.300 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 4.130 124.267 119.914 0.372 0.000 2.380 274 V HA 0.335 4.462 4.120 0.011 0.000 0.268 274 V C -1.100 175.144 176.094 0.250 0.000 1.008 274 V CA -0.450 62.058 62.300 0.348 0.000 0.823 274 V CB 0.348 32.438 31.823 0.446 0.000 1.053 274 V HN 0.709 nan 8.190 nan 0.000 0.446 275 D N 4.488 124.998 120.400 0.184 0.000 2.739 275 D HA -0.158 4.489 4.640 0.011 0.000 0.240 275 D C 1.199 177.616 176.300 0.196 0.000 1.114 275 D CA 1.737 55.835 54.000 0.164 0.000 0.695 275 D CB -1.293 39.595 40.800 0.148 0.000 1.078 275 D HN 1.508 nan 8.370 nan 0.000 0.434 276 G N -1.195 107.665 108.800 0.100 0.000 2.383 276 G HA2 -0.383 3.583 3.960 0.011 0.000 0.229 276 G HA3 -0.383 3.583 3.960 0.011 0.000 0.229 276 G C 0.255 175.072 174.900 -0.139 0.000 1.089 276 G CA 0.151 45.226 45.100 -0.041 0.000 0.640 276 G HN 0.424 nan 8.290 nan 0.000 0.510 277 Y N 1.211 121.469 120.300 -0.069 0.000 2.442 277 Y HA 0.465 5.022 4.550 0.011 0.000 0.330 277 Y C 0.864 176.532 175.900 -0.386 0.000 1.129 277 Y CA -0.352 57.629 58.100 -0.199 0.000 1.365 277 Y CB 1.330 39.730 38.460 -0.101 0.000 1.233 277 Y HN 0.136 nan 8.280 nan 0.000 0.529 278 V N 4.983 124.582 119.914 -0.525 0.000 2.483 278 V HA 0.431 4.558 4.120 0.011 0.000 0.295 278 V C -0.700 174.763 176.094 -1.051 0.000 1.035 278 V CA -1.060 60.875 62.300 -0.609 0.000 0.896 278 V CB 0.971 32.573 31.823 -0.369 0.000 0.986 278 V HN 0.636 nan 8.190 nan 0.000 0.447 279 Y N 1.955 121.816 120.300 -0.731 0.000 2.715 279 Y HA 0.554 5.110 4.550 0.010 0.000 0.331 279 Y C 0.331 175.686 175.900 -0.908 0.000 1.197 279 Y CA -1.209 56.410 58.100 -0.802 0.000 1.079 279 Y CB 1.915 39.818 38.460 -0.929 0.000 1.298 279 Y HN 0.628 nan 8.280 nan 0.000 0.477 280 N N 0.088 118.547 118.700 -0.401 0.000 2.635 280 N HA 0.141 4.887 4.740 0.011 0.000 0.252 280 N C -2.010 173.517 175.510 0.029 0.000 1.589 280 N CA -0.263 52.698 53.050 -0.150 0.000 0.828 280 N CB 0.674 39.106 38.487 -0.091 0.000 1.403 280 N HN 0.634 nan 8.380 nan 0.000 0.518 281 D N 0.138 120.679 120.400 0.235 0.000 2.947 281 D HA 0.242 4.889 4.640 0.011 0.000 0.224 281 D C 0.546 177.026 176.300 0.299 0.000 1.230 281 D CA -0.472 53.640 54.000 0.186 0.000 0.871 281 D CB 1.497 42.363 40.800 0.109 0.000 1.671 281 D HN -0.095 nan 8.370 nan 0.000 0.507 282 F N 0.801 120.937 119.950 0.311 0.000 2.307 282 F HA -0.113 4.420 4.527 0.010 0.000 0.301 282 F C 1.603 177.450 175.800 0.079 0.000 1.076 282 F CA 0.866 58.986 58.000 0.201 0.000 1.383 282 F CB 0.176 39.368 39.000 0.320 0.000 1.055 282 F HN 0.156 nan 8.300 nan 0.000 0.526 283 S N -1.269 114.593 115.700 0.269 0.000 2.655 283 S HA 0.145 4.621 4.470 0.011 0.000 0.266 283 S C -0.175 174.406 174.600 -0.032 0.000 1.149 283 S CA -0.293 57.973 58.200 0.111 0.000 0.818 283 S CB 0.546 63.783 63.200 0.062 0.000 1.130 283 S HN 0.158 nan 8.310 nan 0.000 0.476 284 D N 0.260 120.512 120.400 -0.248 0.000 2.363 284 D HA 0.044 4.690 4.640 0.011 0.000 0.220 284 D C 0.343 176.567 176.300 -0.126 0.000 0.994 284 D CA 0.775 54.597 54.000 -0.296 0.000 0.890 284 D CB -0.377 40.128 40.800 -0.492 0.000 0.906 284 D HN 0.561 nan 8.370 nan 0.000 0.530 285 H N -0.859 118.120 119.070 -0.151 0.000 2.533 285 H HA 0.258 4.821 4.556 0.012 0.000 0.343 285 H C -0.616 174.618 175.328 -0.156 0.000 1.160 285 H CA -0.739 55.251 56.048 -0.096 0.000 1.218 285 H CB 1.258 31.050 29.762 0.050 0.000 1.566 285 H HN -0.029 nan 8.280 nan 0.000 0.522 286 Y N 1.392 121.667 120.300 -0.041 0.000 2.320 286 Y HA 0.174 4.730 4.550 0.010 0.000 0.324 286 Y C -1.852 173.756 175.900 -0.486 0.000 1.190 286 Y CA -2.181 55.761 58.100 -0.263 0.000 1.215 286 Y CB 0.837 39.151 38.460 -0.244 0.000 1.221 286 Y HN 0.477 nan 8.280 nan 0.000 0.486 287 P HA 0.182 nan 4.420 nan 0.000 0.274 287 P C -0.882 176.250 177.300 -0.280 0.000 1.231 287 P CA -0.275 62.426 63.100 -0.664 0.000 0.790 287 P CB 0.768 31.908 31.700 -0.932 0.000 0.951 288 I N -1.849 118.626 120.570 -0.158 0.000 2.474 288 I HA 0.553 4.730 4.170 0.011 0.000 0.294 288 I C -0.689 175.416 176.117 -0.019 0.000 1.005 288 I CA -1.071 60.184 61.300 -0.075 0.000 1.113 288 I CB 2.178 40.139 38.000 -0.065 0.000 1.289 288 I HN 0.082 nan 8.210 nan 0.000 0.436 289 K N 4.645 125.070 120.400 0.043 0.000 2.087 289 K HA 0.828 5.154 4.320 0.011 0.000 0.255 289 K C -0.647 175.997 176.600 0.074 0.000 0.988 289 K CA -0.823 55.535 56.287 0.119 0.000 0.915 289 K CB 1.943 34.595 32.500 0.253 0.000 1.043 289 K HN 0.830 nan 8.250 nan 0.000 0.457 290 A N 2.006 124.879 122.820 0.087 0.000 2.449 290 A HA 0.731 5.058 4.320 0.011 0.000 0.302 290 A C -1.742 175.894 177.584 0.086 0.000 1.048 290 A CA -0.726 51.275 52.037 -0.059 0.000 0.708 290 A CB 0.759 19.732 19.000 -0.045 0.000 1.274 290 A HN 0.752 nan 8.150 nan 0.000 0.410 291 Y N -1.430 118.890 120.300 0.034 0.000 2.638 291 Y HA 0.673 5.230 4.550 0.011 0.000 0.334 291 Y C -0.406 175.527 175.900 0.056 0.000 1.182 291 Y CA -0.983 57.140 58.100 0.037 0.000 1.102 291 Y CB 0.410 38.885 38.460 0.024 0.000 1.343 291 Y HN 0.455 nan 8.280 nan 0.000 0.463 292 S N 2.458 118.287 115.700 0.214 0.000 2.586 292 S HA 0.548 5.025 4.470 0.011 0.000 0.274 292 S C -0.503 174.223 174.600 0.209 0.000 1.281 292 S CA -0.947 57.341 58.200 0.148 0.000 1.035 292 S CB 0.870 64.141 63.200 0.118 0.000 0.962 292 S HN 0.530 nan 8.310 nan 0.000 0.512 293 K N 0.000 120.492 120.400 0.154 0.000 2.780 293 K HA 0.000 4.327 4.320 0.011 0.000 0.191 293 K CA 0.000 56.379 56.287 0.152 0.000 0.838 293 K CB 0.000 32.599 32.500 0.164 0.000 1.064 293 K HN 0.000 nan 8.250 nan 0.000 0.543