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 3i46_1_B 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 PKPWDVYAAA YYYVYNDFSD HYPIKAYSK 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 0.000 176.359 176.300 0.098 0.000 2.045 9 D CA 0.000 54.072 54.000 0.120 0.000 0.868 9 D CB 0.000 40.868 40.800 0.114 0.000 0.688 10 L N 1.200 122.482 121.223 0.099 0.000 2.436 10 L HA 0.360 4.700 4.340 -0.000 0.000 0.265 10 L C 0.686 177.543 176.870 -0.020 0.000 1.168 10 L CA -0.180 54.650 54.840 -0.017 0.000 0.815 10 L CB 0.611 42.564 42.059 -0.177 0.000 1.109 10 L HN 0.016 nan 8.230 nan 0.000 0.462 11 K N 2.938 123.343 120.400 0.008 0.000 2.213 11 K HA 0.628 4.948 4.320 -0.000 0.000 0.270 11 K C -1.223 175.361 176.600 -0.027 0.000 1.002 11 K CA -0.421 55.895 56.287 0.047 0.000 0.868 11 K CB 1.361 33.915 32.500 0.090 0.000 1.093 11 K HN 0.215 nan 8.250 nan 0.000 0.454 12 L N 1.596 122.776 121.223 -0.072 0.000 2.301 12 L HA 0.644 4.984 4.340 -0.000 0.000 0.264 12 L C -0.778 176.041 176.870 -0.085 0.000 1.016 12 L CA -1.084 53.675 54.840 -0.136 0.000 0.821 12 L CB 1.729 43.632 42.059 -0.260 0.000 1.346 12 L HN 0.217 nan 8.230 nan 0.000 0.429 13 V N -0.118 119.717 119.914 -0.132 0.000 2.709 13 V HA 0.668 4.788 4.120 -0.000 0.000 0.308 13 V C -0.723 175.283 176.094 -0.146 0.000 1.062 13 V CA -0.417 61.824 62.300 -0.097 0.000 0.901 13 V CB 2.089 33.883 31.823 -0.049 0.000 1.003 13 V HN 0.743 nan 8.190 nan 0.000 0.425 14 S N 3.301 118.948 115.700 -0.089 0.000 2.500 14 S HA 0.695 5.165 4.470 -0.000 0.000 0.301 14 S C -1.188 173.435 174.600 0.038 0.000 1.092 14 S CA -0.417 57.743 58.200 -0.066 0.000 1.030 14 S CB 0.781 63.957 63.200 -0.040 0.000 1.031 14 S HN 0.918 nan 8.310 nan 0.000 0.483 15 H N 3.533 122.567 119.070 -0.060 0.000 3.083 15 H HA 0.259 4.815 4.556 -0.001 0.000 0.339 15 H C -1.204 174.125 175.328 0.001 0.000 1.020 15 H CA -0.727 55.326 56.048 0.007 0.000 1.360 15 H CB 0.901 30.727 29.762 0.107 0.000 1.811 15 H HN 0.585 nan 8.280 nan 0.000 0.493 16 N N 4.345 123.011 118.700 -0.056 0.000 2.401 16 N HA 0.009 4.749 4.740 -0.000 0.000 0.255 16 N C 0.703 175.953 175.510 -0.432 0.000 1.110 16 N CA 0.032 52.874 53.050 -0.346 0.000 0.949 16 N CB 1.245 39.306 38.487 -0.710 0.000 1.110 16 N HN 0.495 nan 8.380 nan 0.000 0.490 17 V N 2.701 122.377 119.914 -0.397 0.000 3.514 17 V HA 0.195 4.315 4.120 -0.000 0.000 0.301 17 V C 0.472 176.482 176.094 -0.141 0.000 1.346 17 V CA -0.474 61.585 62.300 -0.401 0.000 1.156 17 V CB -1.824 29.795 31.823 -0.340 0.000 1.029 17 V HN 0.668 nan 8.190 nan 0.000 0.428 18 Y N 1.398 121.527 120.300 -0.285 0.000 3.037 18 Y HA -0.239 4.312 4.550 0.000 0.000 0.204 18 Y C 0.395 176.198 175.900 -0.162 0.000 1.275 18 Y CA 0.243 58.220 58.100 -0.206 0.000 1.066 18 Y CB -1.100 37.240 38.460 -0.199 0.000 1.305 18 Y HN 0.429 nan 8.280 nan 0.000 0.499 19 M N 3.420 122.898 119.600 -0.203 0.000 3.028 19 M HA 0.296 4.776 4.480 -0.000 0.000 0.296 19 M C -0.162 176.092 176.300 -0.076 0.000 1.314 19 M CA -0.089 55.104 55.300 -0.179 0.000 1.383 19 M CB -0.549 31.945 32.600 -0.177 0.000 1.128 19 M HN 0.244 nan 8.290 nan 0.000 0.544 20 L N 0.242 121.359 121.223 -0.177 0.000 2.439 20 L HA 0.281 4.621 4.340 -0.000 0.000 0.261 20 L C 1.291 178.245 176.870 0.140 0.000 1.153 20 L CA -0.432 54.414 54.840 0.010 0.000 0.808 20 L CB 0.503 42.394 42.059 -0.281 0.000 1.126 20 L HN 0.470 nan 8.230 nan 0.000 0.460 21 S N 0.060 115.906 115.700 0.242 0.000 2.784 21 S HA -0.085 4.385 4.470 -0.000 0.000 0.322 21 S C 1.305 176.052 174.600 0.246 0.000 1.234 21 S CA 0.104 58.442 58.200 0.230 0.000 1.064 21 S CB 0.194 63.520 63.200 0.210 0.000 0.787 21 S HN 0.810 nan 8.310 nan 0.000 0.506 22 T N 2.699 117.361 114.554 0.181 0.000 3.118 22 T HA 0.002 4.352 4.350 -0.000 0.000 0.260 22 T C 1.616 176.372 174.700 0.094 0.000 1.139 22 T CA 0.780 62.971 62.100 0.151 0.000 1.085 22 T CB -0.137 68.811 68.868 0.134 0.000 0.934 22 T HN 0.417 nan 8.240 nan 0.000 0.518 23 V N 1.480 121.444 119.914 0.082 0.000 2.255 23 V HA -0.016 4.104 4.120 -0.000 0.000 0.243 23 V C 2.647 178.737 176.094 -0.006 0.000 1.038 23 V CA 1.464 63.784 62.300 0.035 0.000 1.008 23 V CB -0.604 31.240 31.823 0.034 0.000 0.645 23 V HN 0.433 nan 8.190 nan 0.000 0.449 24 L N -1.591 119.617 121.223 -0.024 0.000 2.044 24 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 24 L C 0.683 177.323 176.870 -0.382 0.000 1.075 24 L CA 1.373 56.073 54.840 -0.232 0.000 0.747 24 L CB -0.260 41.611 42.059 -0.313 0.000 0.903 24 L HN 0.341 nan 8.230 nan 0.000 0.435 25 Y N -0.171 120.183 120.300 0.089 0.000 2.915 25 Y HA 0.275 4.825 4.550 -0.000 0.000 0.350 25 Y C -1.802 174.136 175.900 0.063 0.000 1.061 25 Y CA -2.164 56.002 58.100 0.111 0.000 1.179 25 Y CB 0.171 38.782 38.460 0.252 0.000 1.180 25 Y HN -0.022 nan 8.280 nan 0.000 0.605 26 P HA 0.057 nan 4.420 nan 0.000 0.255 26 P C -0.099 177.204 177.300 0.004 0.000 1.301 26 P CA 0.586 63.716 63.100 0.051 0.000 0.817 26 P CB 0.446 32.149 31.700 0.004 0.000 1.259 27 N N -1.191 117.469 118.700 -0.066 0.000 2.282 27 N HA 0.079 4.818 4.740 -0.000 0.000 0.240 27 N C 0.198 175.538 175.510 -0.283 0.000 1.182 27 N CA -0.073 52.859 53.050 -0.196 0.000 0.874 27 N CB -0.146 38.150 38.487 -0.317 0.000 1.126 27 N HN 0.278 nan 8.380 nan 0.000 0.516 28 W N 0.351 121.721 121.300 0.116 0.000 3.316 28 W HA 0.254 4.914 4.660 -0.000 0.000 0.327 28 W C 1.207 177.740 176.519 0.023 0.000 1.232 28 W CA -0.381 57.022 57.345 0.097 0.000 1.805 28 W CB 0.537 29.986 29.460 -0.018 0.000 1.090 28 W HN 0.115 nan 8.180 nan 0.000 0.654 29 G N 1.455 110.370 108.800 0.192 0.000 2.283 29 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.280 29 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.280 29 G C 0.814 175.617 174.900 -0.162 0.000 1.029 29 G CA 0.704 45.751 45.100 -0.087 0.000 0.840 29 G HN 0.302 nan 8.290 nan 0.000 0.505 30 Q N -1.231 118.588 119.800 0.031 0.000 2.096 30 Q HA -0.167 4.173 4.340 -0.000 0.000 0.208 30 Q C 2.132 178.143 176.000 0.018 0.000 0.993 30 Q CA 2.437 58.257 55.803 0.028 0.000 0.862 30 Q CB -0.318 28.489 28.738 0.116 0.000 0.915 30 Q HN 0.818 nan 8.270 nan 0.000 0.416 31 Y N -0.150 120.095 120.300 -0.092 0.000 2.263 31 Y HA -0.146 4.404 4.550 -0.001 0.000 0.292 31 Y C 2.269 178.109 175.900 -0.099 0.000 1.130 31 Y CA 0.949 59.003 58.100 -0.078 0.000 1.179 31 Y CB 0.163 38.599 38.460 -0.040 0.000 0.998 31 Y HN 0.016 nan 8.280 nan 0.000 0.532 32 K N 0.264 120.672 120.400 0.012 0.000 2.116 32 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 32 K C 2.053 178.545 176.600 -0.179 0.000 1.052 32 K CA 0.791 57.033 56.287 -0.075 0.000 0.952 32 K CB 0.037 32.481 32.500 -0.094 0.000 0.729 32 K HN 0.209 nan 8.250 nan 0.000 0.446 33 R N -0.040 120.272 120.500 -0.313 0.000 2.115 33 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 33 R C 2.268 178.532 176.300 -0.060 0.000 1.111 33 R CA 1.040 57.009 56.100 -0.219 0.000 0.976 33 R CB -0.241 29.905 30.300 -0.256 0.000 0.870 33 R HN 0.171 nan 8.270 nan 0.000 0.445 34 A N 1.563 124.312 122.820 -0.118 0.000 1.940 34 A HA -0.215 4.104 4.320 -0.000 0.000 0.219 34 A C 1.490 179.024 177.584 -0.084 0.000 1.176 34 A CA 1.860 53.810 52.037 -0.145 0.000 0.631 34 A CB -0.311 18.548 19.000 -0.235 0.000 0.814 34 A HN 0.178 nan 8.150 nan 0.000 0.446 35 D N -0.057 120.317 120.400 -0.044 0.000 2.103 35 D HA -0.062 4.577 4.640 -0.000 0.000 0.199 35 D C 2.006 178.338 176.300 0.053 0.000 0.978 35 D CA 1.005 55.005 54.000 -0.001 0.000 0.829 35 D CB -0.402 40.410 40.800 0.020 0.000 0.981 35 D HN 0.441 nan 8.370 nan 0.000 0.464 36 L N 0.685 121.972 121.223 0.106 0.000 2.042 36 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 36 L C 2.569 179.622 176.870 0.305 0.000 1.076 36 L CA 0.796 55.790 54.840 0.257 0.000 0.749 36 L CB -0.359 41.888 42.059 0.314 0.000 0.893 36 L HN 0.008 nan 8.230 nan 0.000 0.432 37 I N -0.176 120.508 120.570 0.189 0.000 2.208 37 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 37 I C 2.640 178.676 176.117 -0.135 0.000 1.097 37 I CA 1.485 62.740 61.300 -0.074 0.000 1.363 37 I CB -0.923 37.064 38.000 -0.022 0.000 1.051 37 I HN 0.316 nan 8.210 nan 0.000 0.413 38 G N 0.126 108.895 108.800 -0.052 0.000 2.475 38 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 38 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 38 G C 1.416 176.295 174.900 -0.034 0.000 1.125 38 G CA 0.661 45.734 45.100 -0.044 0.000 0.755 38 G HN 0.491 nan 8.290 nan 0.000 0.565 39 Q N 0.321 120.124 119.800 0.005 0.000 2.220 39 Q HA 0.224 4.563 4.340 -0.000 0.000 0.205 39 Q C 0.894 176.919 176.000 0.042 0.000 0.865 39 Q CA -0.098 55.723 55.803 0.030 0.000 0.960 39 Q CB 0.797 29.580 28.738 0.075 0.000 1.097 39 Q HN 0.475 nan 8.270 nan 0.000 0.493 40 S N -1.201 114.474 115.700 -0.041 0.000 2.600 40 S HA 0.224 4.694 4.470 -0.000 0.000 0.265 40 S C 0.970 175.516 174.600 -0.090 0.000 1.325 40 S CA -0.533 57.638 58.200 -0.049 0.000 1.002 40 S CB 1.611 64.511 63.200 -0.500 0.000 0.921 40 S HN 0.035 nan 8.310 nan 0.000 0.554 41 S N 0.510 116.227 115.700 0.028 0.000 2.377 41 S HA -0.017 4.453 4.470 -0.000 0.000 0.223 41 S C 1.639 176.227 174.600 -0.021 0.000 1.030 41 S CA 1.103 59.316 58.200 0.023 0.000 0.970 41 S CB -0.811 62.444 63.200 0.090 0.000 0.830 41 S HN 0.895 nan 8.310 nan 0.000 0.473 42 Y N 0.883 121.164 120.300 -0.031 0.000 2.298 42 Y HA -0.036 4.515 4.550 0.001 0.000 0.287 42 Y C 1.863 177.734 175.900 -0.048 0.000 1.164 42 Y CA 0.680 58.748 58.100 -0.053 0.000 1.229 42 Y CB -0.569 37.827 38.460 -0.106 0.000 0.977 42 Y HN 0.182 nan 8.280 nan 0.000 0.538 43 I N 0.771 120.936 120.570 -0.676 0.000 2.928 43 I HA -0.025 4.145 4.170 -0.000 0.000 0.266 43 I C 0.609 176.690 176.117 -0.060 0.000 1.234 43 I CA 0.240 61.258 61.300 -0.469 0.000 1.483 43 I CB -0.436 37.242 38.000 -0.537 0.000 1.097 43 I HN 0.087 nan 8.210 nan 0.000 0.455 44 K N 1.001 121.376 120.400 -0.042 0.000 2.185 44 K HA 0.219 4.539 4.320 -0.000 0.000 0.271 44 K C 0.245 176.883 176.600 0.063 0.000 1.013 44 K CA 0.081 56.386 56.287 0.030 0.000 0.943 44 K CB 0.258 32.750 32.500 -0.014 0.000 0.998 44 K HN 0.146 nan 8.250 nan 0.000 0.468 45 N N 0.732 119.463 118.700 0.052 0.000 2.815 45 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 45 N C -1.035 174.533 175.510 0.097 0.000 1.114 45 N CA 0.236 53.308 53.050 0.037 0.000 0.717 45 N CB -0.875 37.620 38.487 0.013 0.000 1.074 45 N HN 0.580 nan 8.380 nan 0.000 0.555 46 N N 0.050 118.878 118.700 0.214 0.000 2.483 46 N HA 0.247 4.987 4.740 -0.000 0.000 0.285 46 N C 0.311 176.007 175.510 0.310 0.000 1.210 46 N CA -0.477 52.702 53.050 0.215 0.000 0.931 46 N CB 0.994 39.564 38.487 0.138 0.000 1.220 46 N HN 0.011 nan 8.380 nan 0.000 0.542 47 D N -0.168 120.365 120.400 0.222 0.000 2.338 47 D HA 0.108 4.748 4.640 -0.000 0.000 0.224 47 D C 0.184 176.632 176.300 0.247 0.000 0.967 47 D CA 1.011 55.187 54.000 0.294 0.000 0.896 47 D CB 0.789 41.736 40.800 0.244 0.000 1.028 47 D HN 0.113 nan 8.370 nan 0.000 0.493 48 V N 1.152 121.091 119.914 0.042 0.000 2.789 48 V HA 0.419 4.539 4.120 -0.000 0.000 0.311 48 V C -0.460 175.468 176.094 -0.277 0.000 1.073 48 V CA -0.832 61.408 62.300 -0.100 0.000 0.921 48 V CB 3.060 34.813 31.823 -0.116 0.000 1.009 48 V HN -0.241 nan 8.190 nan 0.000 0.426 49 V N 5.232 124.883 119.914 -0.439 0.000 2.531 49 V HA 0.547 4.667 4.120 -0.000 0.000 0.301 49 V C -0.488 175.238 176.094 -0.613 0.000 1.034 49 V CA -0.419 61.523 62.300 -0.597 0.000 0.865 49 V CB 1.969 33.253 31.823 -0.899 0.000 0.995 49 V HN 0.701 nan 8.190 nan 0.000 0.424 50 I N 4.920 125.188 120.570 -0.502 0.000 2.359 50 I HA 0.499 4.669 4.170 -0.000 0.000 0.294 50 I C -0.925 174.935 176.117 -0.428 0.000 0.987 50 I CA -0.178 60.907 61.300 -0.358 0.000 1.225 50 I CB 1.224 39.135 38.000 -0.148 0.000 1.366 50 I HN 0.381 nan 8.210 nan 0.000 0.466 51 F N 4.289 124.204 119.950 -0.058 0.000 2.480 51 F HA 0.507 5.034 4.527 -0.001 0.000 0.329 51 F C 0.230 175.949 175.800 -0.135 0.000 1.091 51 F CA -0.762 57.180 58.000 -0.098 0.000 0.972 51 F CB 1.247 40.177 39.000 -0.117 0.000 1.150 51 F HN 0.377 nan 8.300 nan 0.000 0.467 52 N N 0.911 119.602 118.700 -0.015 0.000 2.265 52 N HA 0.273 5.013 4.740 -0.000 0.000 0.300 52 N C -0.620 174.634 175.510 -0.426 0.000 1.148 52 N CA -0.709 52.194 53.050 -0.245 0.000 0.772 52 N CB 1.929 40.193 38.487 -0.372 0.000 1.434 52 N HN 0.640 nan 8.380 nan 0.000 0.481 53 E N -0.629 119.157 120.200 -0.689 0.000 2.586 53 E HA -0.229 4.121 4.350 -0.000 0.000 0.259 53 E C -0.745 175.384 176.600 -0.785 0.000 1.107 53 E CA 0.406 56.171 56.400 -1.058 0.000 0.754 53 E CB -1.084 28.326 29.700 -0.484 0.000 1.335 53 E HN 0.599 nan 8.360 nan 0.000 0.411 54 A N 0.387 122.838 122.820 -0.615 0.000 3.056 54 A HA 0.378 4.697 4.320 -0.000 0.000 0.274 54 A C 0.556 177.968 177.584 -0.287 0.000 1.661 54 A CA -0.207 51.609 52.037 -0.369 0.000 1.363 54 A CB -0.486 18.357 19.000 -0.261 0.000 1.139 54 A HN 0.235 nan 8.150 nan 0.000 0.598 55 F N 0.142 120.076 119.950 -0.028 0.000 2.262 55 F HA 0.053 4.579 4.527 -0.001 0.000 0.292 55 F C 1.366 177.173 175.800 0.012 0.000 1.081 55 F CA 0.103 58.110 58.000 0.011 0.000 1.355 55 F CB -0.016 39.003 39.000 0.031 0.000 1.069 55 F HN 0.460 nan 8.300 nan 0.000 0.506 56 D N 1.434 121.935 120.400 0.169 0.000 2.342 56 D HA -0.062 4.578 4.640 -0.000 0.000 0.260 56 D C 0.690 177.021 176.300 0.053 0.000 1.278 56 D CA 0.086 54.155 54.000 0.115 0.000 0.910 56 D CB 0.394 41.257 40.800 0.104 0.000 1.079 56 D HN 0.053 nan 8.370 nan 0.000 0.496 57 N N 3.210 121.952 118.700 0.070 0.000 2.049 57 N HA -0.212 4.528 4.740 -0.000 0.000 0.198 57 N C 1.855 177.364 175.510 -0.002 0.000 1.030 57 N CA 1.664 54.737 53.050 0.038 0.000 0.870 57 N CB -0.563 37.959 38.487 0.058 0.000 1.045 57 N HN 0.615 nan 8.380 nan 0.000 0.434 58 G N -0.046 108.779 108.800 0.042 0.000 2.421 58 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 58 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 58 G C 1.608 176.314 174.900 -0.322 0.000 1.171 58 G CA 1.368 46.483 45.100 0.024 0.000 0.775 58 G HN 0.511 nan 8.290 nan 0.000 0.543 59 A N 0.523 123.138 122.820 -0.342 0.000 1.930 59 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 59 A C 2.706 180.065 177.584 -0.376 0.000 1.175 59 A CA 2.129 53.840 52.037 -0.544 0.000 0.627 59 A CB -0.514 18.326 19.000 -0.267 0.000 0.815 59 A HN 0.309 nan 8.150 nan 0.000 0.443 60 S N 0.424 115.977 115.700 -0.245 0.000 2.356 60 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 60 S C 1.613 176.080 174.600 -0.221 0.000 1.032 60 S CA 1.446 59.506 58.200 -0.233 0.000 1.005 60 S CB -0.427 62.686 63.200 -0.145 0.000 0.867 60 S HN 0.606 nan 8.310 nan 0.000 0.449 61 D N 1.097 121.394 120.400 -0.172 0.000 2.117 61 D HA -0.088 4.551 4.640 -0.000 0.000 0.197 61 D C 1.881 178.080 176.300 -0.168 0.000 0.987 61 D CA 1.005 54.923 54.000 -0.137 0.000 0.829 61 D CB -0.279 40.468 40.800 -0.089 0.000 0.961 61 D HN 0.350 nan 8.370 nan 0.000 0.460 62 K N 0.273 120.530 120.400 -0.238 0.000 2.032 62 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 62 K C 2.112 178.582 176.600 -0.217 0.000 1.048 62 K CA 0.849 56.991 56.287 -0.242 0.000 0.927 62 K CB -0.267 31.995 32.500 -0.396 0.000 0.712 62 K HN 0.007 nan 8.250 nan 0.000 0.441 63 L N 1.289 122.345 121.223 -0.278 0.000 2.017 63 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 63 L C 1.916 178.634 176.870 -0.254 0.000 1.073 63 L CA 1.633 56.288 54.840 -0.308 0.000 0.745 63 L CB -0.407 41.371 42.059 -0.468 0.000 0.894 63 L HN 0.259 nan 8.230 nan 0.000 0.432 64 L N -0.989 120.101 121.223 -0.221 0.000 2.131 64 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 64 L C 2.683 179.519 176.870 -0.057 0.000 1.092 64 L CA 1.401 56.181 54.840 -0.101 0.000 0.759 64 L CB -0.645 41.368 42.059 -0.077 0.000 0.903 64 L HN 0.473 nan 8.230 nan 0.000 0.435 65 S N -0.106 115.544 115.700 -0.082 0.000 2.414 65 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 65 S C 1.724 176.295 174.600 -0.049 0.000 1.022 65 S CA 0.851 59.014 58.200 -0.061 0.000 0.958 65 S CB -0.159 63.000 63.200 -0.068 0.000 0.797 65 S HN 0.402 nan 8.310 nan 0.000 0.493 66 N N 1.288 119.951 118.700 -0.063 0.000 2.512 66 N HA -0.015 4.725 4.740 -0.000 0.000 0.183 66 N C 1.328 176.835 175.510 -0.006 0.000 1.073 66 N CA 1.312 54.336 53.050 -0.045 0.000 0.911 66 N CB 0.228 38.674 38.487 -0.069 0.000 0.964 66 N HN 0.608 nan 8.380 nan 0.000 0.447 67 V N -2.952 116.980 119.914 0.031 0.000 3.477 67 V HA 0.271 4.391 4.120 -0.000 0.000 0.297 67 V C 1.769 177.947 176.094 0.139 0.000 1.433 67 V CA -0.224 62.156 62.300 0.133 0.000 1.052 67 V CB 0.070 32.032 31.823 0.232 0.000 0.895 67 V HN -0.047 nan 8.190 nan 0.000 0.438 68 K N 1.751 122.177 120.400 0.042 0.000 2.074 68 K HA -0.262 4.057 4.320 -0.000 0.000 0.209 68 K C 2.137 178.700 176.600 -0.061 0.000 1.048 68 K CA 2.200 58.483 56.287 -0.008 0.000 0.926 68 K CB -0.147 32.328 32.500 -0.042 0.000 0.713 68 K HN 0.574 nan 8.250 nan 0.000 0.444 69 K N 0.766 121.125 120.400 -0.069 0.000 2.009 69 K HA -0.222 4.097 4.320 -0.000 0.000 0.210 69 K C 2.077 178.571 176.600 -0.177 0.000 1.049 69 K CA 2.059 58.279 56.287 -0.111 0.000 0.929 69 K CB -0.058 32.389 32.500 -0.089 0.000 0.714 69 K HN 0.269 nan 8.250 nan 0.000 0.440 70 E N -1.113 118.949 120.200 -0.229 0.000 2.230 70 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 70 E C -0.459 175.711 176.600 -0.717 0.000 0.987 70 E CA 0.476 56.577 56.400 -0.499 0.000 0.841 70 E CB 0.330 29.652 29.700 -0.630 0.000 0.783 70 E HN 0.284 nan 8.360 nan 0.000 0.481 71 Y N -0.410 119.847 120.300 -0.072 0.000 2.787 71 Y HA 0.300 4.850 4.550 -0.000 0.000 0.352 71 Y C -2.123 173.723 175.900 -0.089 0.000 1.027 71 Y CA -2.361 55.711 58.100 -0.046 0.000 1.219 71 Y CB 1.470 39.922 38.460 -0.014 0.000 1.110 71 Y HN 0.081 nan 8.280 nan 0.000 0.614 72 P HA -0.062 nan 4.420 nan 0.000 0.227 72 P C -0.526 176.575 177.300 -0.330 0.000 1.161 72 P CA 0.934 63.846 63.100 -0.312 0.000 0.788 72 P CB 0.216 31.584 31.700 -0.554 0.000 0.822 73 Y N 0.904 121.213 120.300 0.014 0.000 2.452 73 Y HA 0.367 4.917 4.550 -0.001 0.000 0.348 73 Y C 0.956 176.856 175.900 0.001 0.000 0.985 73 Y CA -0.117 57.983 58.100 0.000 0.000 1.214 73 Y CB 0.181 38.646 38.460 0.008 0.000 1.136 73 Y HN -0.048 nan 8.280 nan 0.000 0.523 74 Q N 1.242 121.085 119.800 0.072 0.000 2.413 74 Q HA 0.489 4.829 4.340 -0.000 0.000 0.276 74 Q C -0.320 175.641 176.000 -0.066 0.000 1.099 74 Q CA -1.184 54.629 55.803 0.017 0.000 0.814 74 Q CB 2.505 31.243 28.738 0.001 0.000 1.379 74 Q HN 0.704 nan 8.270 nan 0.000 0.436 75 T N -1.720 112.774 114.554 -0.100 0.000 2.881 75 T HA 0.635 4.984 4.350 -0.000 0.000 0.278 75 T C -2.321 172.205 174.700 -0.290 0.000 0.982 75 T CA -1.687 60.237 62.100 -0.292 0.000 0.989 75 T CB 0.922 69.646 68.868 -0.239 0.000 1.058 75 T HN 0.225 nan 8.240 nan 0.000 0.529 76 P HA 0.374 nan 4.420 nan 0.000 0.289 76 P C -0.727 176.612 177.300 0.065 0.000 1.299 76 P CA -0.779 62.183 63.100 -0.231 0.000 0.766 76 P CB 0.202 31.712 31.700 -0.318 0.000 1.226 77 V N 1.280 121.289 119.914 0.159 0.000 2.455 77 V HA 0.023 4.143 4.120 -0.000 0.000 0.273 77 V C 0.786 177.106 176.094 0.377 0.000 1.045 77 V CA -0.569 61.865 62.300 0.223 0.000 0.976 77 V CB 0.052 31.950 31.823 0.125 0.000 0.993 77 V HN 0.401 nan 8.190 nan 0.000 0.475 78 L N 5.985 127.442 121.223 0.390 0.000 2.720 78 L HA 0.219 4.558 4.340 -0.000 0.000 0.289 78 L C 1.247 178.197 176.870 0.134 0.000 1.232 78 L CA 1.821 56.786 54.840 0.209 0.000 0.915 78 L CB -0.381 41.709 42.059 0.050 0.000 1.184 78 L HN 1.086 nan 8.230 nan 0.000 0.491 79 G N 3.598 112.447 108.800 0.082 0.000 2.221 79 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.265 79 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.265 79 G C 1.025 175.999 174.900 0.123 0.000 1.041 79 G CA 0.754 45.894 45.100 0.068 0.000 0.807 79 G HN 0.923 nan 8.290 nan 0.000 0.502 80 R N -0.227 120.420 120.500 0.244 0.000 2.123 80 R HA 0.416 4.756 4.340 -0.000 0.000 0.209 80 R C 1.467 177.915 176.300 0.247 0.000 1.078 80 R CA 1.623 57.846 56.100 0.206 0.000 1.028 80 R CB 0.205 30.621 30.300 0.194 0.000 0.939 80 R HN 0.958 nan 8.270 nan 0.000 0.463 81 S N -2.119 113.780 115.700 0.331 0.000 2.724 81 S HA 0.153 4.623 4.470 -0.000 0.000 0.278 81 S C -0.242 174.506 174.600 0.247 0.000 1.190 81 S CA -0.922 57.453 58.200 0.291 0.000 0.860 81 S CB 1.309 64.616 63.200 0.178 0.000 1.206 81 S HN 0.184 nan 8.310 nan 0.000 0.507 82 Q N 0.572 120.411 119.800 0.065 0.000 2.352 82 Q HA 0.258 4.598 4.340 -0.000 0.000 0.212 82 Q C 0.416 176.519 176.000 0.171 0.000 0.888 82 Q CA 0.356 56.145 55.803 -0.022 0.000 0.934 82 Q CB 0.635 29.209 28.738 -0.273 0.000 1.093 82 Q HN 0.791 nan 8.270 nan 0.000 0.523 83 S N -1.045 114.743 115.700 0.145 0.000 2.610 83 S HA 0.581 5.050 4.470 -0.000 0.000 0.273 83 S C 1.058 175.685 174.600 0.045 0.000 1.274 83 S CA 0.139 58.396 58.200 0.094 0.000 1.023 83 S CB 1.490 64.716 63.200 0.043 0.000 0.962 83 S HN 0.423 nan 8.310 nan 0.000 0.523 84 G N 0.501 109.285 108.800 -0.027 0.000 2.217 84 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 84 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 84 G C -0.324 174.418 174.900 -0.264 0.000 0.990 84 G CA -0.132 44.860 45.100 -0.179 0.000 0.627 84 G HN 0.720 nan 8.290 nan 0.000 0.522 85 W N 1.168 122.473 121.300 0.008 0.000 2.433 85 W HA 0.649 5.309 4.660 -0.000 0.000 0.315 85 W C 0.782 177.312 176.519 0.018 0.000 1.087 85 W CA -0.651 56.702 57.345 0.014 0.000 1.205 85 W CB 1.109 30.566 29.460 -0.005 0.000 1.288 85 W HN -0.085 nan 8.180 nan 0.000 0.504 86 D N 1.223 121.804 120.400 0.301 0.000 2.178 86 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 86 D C 0.436 176.843 176.300 0.179 0.000 0.980 86 D CA 1.558 55.679 54.000 0.202 0.000 0.842 86 D CB 0.409 41.330 40.800 0.201 0.000 0.948 86 D HN 0.231 nan 8.370 nan 0.000 0.472 87 K N -1.219 119.304 120.400 0.205 0.000 2.597 87 K HA 0.255 4.575 4.320 -0.000 0.000 0.282 87 K C -1.624 174.989 176.600 0.021 0.000 0.975 87 K CA -0.416 55.934 56.287 0.105 0.000 0.867 87 K CB 1.986 34.553 32.500 0.112 0.000 1.465 87 K HN -0.256 nan 8.250 nan 0.000 0.417 88 T N 2.145 116.653 114.554 -0.078 0.000 2.841 88 T HA 0.389 4.738 4.350 -0.000 0.000 0.285 88 T C -1.045 173.551 174.700 -0.174 0.000 0.991 88 T CA -0.635 61.333 62.100 -0.219 0.000 0.966 88 T CB 1.470 70.144 68.868 -0.324 0.000 0.962 88 T HN 0.483 nan 8.240 nan 0.000 0.438 89 E N 0.857 120.921 120.200 -0.227 0.000 2.412 89 E HA 0.730 5.080 4.350 -0.000 0.000 0.255 89 E C 0.604 176.943 176.600 -0.436 0.000 0.933 89 E CA -1.020 55.253 56.400 -0.211 0.000 0.823 89 E CB 1.693 31.368 29.700 -0.041 0.000 1.352 89 E HN 0.847 nan 8.360 nan 0.000 0.406 90 G N 0.491 108.985 108.800 -0.510 0.000 2.641 90 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 90 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 90 G C -0.236 174.509 174.900 -0.258 0.000 1.315 90 G CA -0.081 44.662 45.100 -0.595 0.000 0.907 90 G HN 0.396 nan 8.290 nan 0.000 0.572 91 S N 0.314 115.904 115.700 -0.183 0.000 3.697 91 S HA 0.280 4.750 4.470 -0.000 0.000 0.207 91 S C 0.128 174.687 174.600 -0.068 0.000 1.459 91 S CA 0.021 58.175 58.200 -0.077 0.000 1.122 91 S CB -0.154 63.025 63.200 -0.035 0.000 1.311 91 S HN 0.666 nan 8.310 nan 0.000 0.487 92 Y N 2.890 123.089 120.300 -0.168 0.000 2.650 92 Y HA 0.156 4.706 4.550 -0.000 0.000 0.331 92 Y C 0.574 176.421 175.900 -0.088 0.000 1.165 92 Y CA 0.279 58.292 58.100 -0.145 0.000 1.473 92 Y CB 0.230 38.592 38.460 -0.164 0.000 1.224 92 Y HN 0.343 nan 8.280 nan 0.000 0.533 93 S N 3.351 118.750 115.700 -0.502 0.000 2.501 93 S HA 0.372 4.841 4.470 -0.000 0.000 0.301 93 S C 0.423 174.774 174.600 -0.415 0.000 1.096 93 S CA -0.183 57.844 58.200 -0.289 0.000 1.063 93 S CB 1.111 64.189 63.200 -0.203 0.000 1.042 93 S HN 0.807 nan 8.310 nan 0.000 0.494 94 S N 1.791 117.444 115.700 -0.079 0.000 2.539 94 S HA 0.059 4.528 4.470 -0.000 0.000 0.221 94 S C 1.338 175.926 174.600 -0.020 0.000 0.987 94 S CA 0.465 58.675 58.200 0.017 0.000 0.929 94 S CB -0.171 63.127 63.200 0.163 0.000 0.832 94 S HN 0.871 nan 8.310 nan 0.000 0.492 95 T N 0.079 114.604 114.554 -0.050 0.000 3.014 95 T HA 0.259 4.608 4.350 -0.000 0.000 0.250 95 T C 0.610 175.275 174.700 -0.057 0.000 1.060 95 T CA 0.317 62.394 62.100 -0.038 0.000 1.040 95 T CB -0.677 68.175 68.868 -0.028 0.000 0.971 95 T HN 0.396 nan 8.240 nan 0.000 0.497 96 V N 0.701 120.561 119.914 -0.090 0.000 2.715 96 V HA 0.747 4.867 4.120 -0.000 0.000 0.299 96 V C 1.842 177.891 176.094 -0.074 0.000 1.054 96 V CA -0.440 61.805 62.300 -0.091 0.000 1.077 96 V CB -0.081 31.672 31.823 -0.117 0.000 0.972 96 V HN 0.347 nan 8.190 nan 0.000 0.484 97 A N 2.714 125.494 122.820 -0.067 0.000 1.851 97 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 97 A C 1.322 178.887 177.584 -0.032 0.000 1.195 97 A CA 1.812 53.821 52.037 -0.046 0.000 0.622 97 A CB -0.478 18.490 19.000 -0.053 0.000 0.831 97 A HN 1.003 nan 8.150 nan 0.000 0.444 98 E N 0.052 120.221 120.200 -0.051 0.000 2.222 98 E HA 0.428 4.778 4.350 -0.000 0.000 0.272 98 E C -0.738 175.866 176.600 0.006 0.000 0.982 98 E CA -0.446 55.931 56.400 -0.038 0.000 0.842 98 E CB 1.000 30.603 29.700 -0.161 0.000 1.144 98 E HN 0.532 nan 8.360 nan 0.000 0.397 99 D N 0.896 121.365 120.400 0.115 0.000 2.478 99 D HA 0.267 4.907 4.640 -0.000 0.000 0.269 99 D C 1.165 177.624 176.300 0.265 0.000 1.232 99 D CA -0.256 53.830 54.000 0.143 0.000 1.059 99 D CB 0.107 41.002 40.800 0.160 0.000 1.104 99 D HN 0.458 nan 8.370 nan 0.000 0.566 100 G N -2.071 106.848 108.800 0.200 0.000 2.443 100 G HA2 0.185 4.145 3.960 -0.000 0.000 0.219 100 G HA3 0.185 4.145 3.960 -0.000 0.000 0.219 100 G C 1.266 176.361 174.900 0.325 0.000 1.131 100 G CA 0.436 45.677 45.100 0.236 0.000 0.775 100 G HN 1.298 nan 8.290 nan 0.000 0.547 101 G N -1.667 107.236 108.800 0.171 0.000 2.162 101 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 101 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 101 G C 0.171 174.977 174.900 -0.158 0.000 0.976 101 G CA 0.359 45.310 45.100 -0.248 0.000 0.655 101 G HN 0.831 nan 8.290 nan 0.000 0.533 102 V N 0.184 120.112 119.914 0.024 0.000 2.630 102 V HA 0.936 5.056 4.120 -0.000 0.000 0.305 102 V C 0.469 176.647 176.094 0.140 0.000 1.046 102 V CA 0.075 62.420 62.300 0.074 0.000 0.934 102 V CB 1.670 33.558 31.823 0.108 0.000 1.003 102 V HN 1.536 nan 8.190 nan 0.000 0.451 103 A N 4.574 127.489 122.820 0.159 0.000 2.612 103 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 103 A C -1.478 176.186 177.584 0.133 0.000 1.075 103 A CA -0.476 51.670 52.037 0.182 0.000 0.680 103 A CB 1.488 20.597 19.000 0.183 0.000 1.279 103 A HN 0.660 nan 8.150 nan 0.000 0.411 104 I N 1.454 122.076 120.570 0.086 0.000 2.498 104 I HA 0.558 4.728 4.170 -0.000 0.000 0.290 104 I C -0.496 175.615 176.117 -0.010 0.000 1.032 104 I CA -1.128 60.167 61.300 -0.010 0.000 1.073 104 I CB 2.117 40.117 38.000 0.000 0.000 1.251 104 I HN 0.624 nan 8.210 nan 0.000 0.426 105 V N 1.996 121.856 119.914 -0.089 0.000 2.715 105 V HA 0.804 4.924 4.120 -0.000 0.000 0.310 105 V C -0.410 175.684 176.094 -0.000 0.000 1.054 105 V CA -0.380 61.910 62.300 -0.015 0.000 0.928 105 V CB 1.748 33.578 31.823 0.012 0.000 1.007 105 V HN 0.744 nan 8.190 nan 0.000 0.437 106 S N 1.624 117.433 115.700 0.183 0.000 2.549 106 S HA 0.460 4.930 4.470 -0.000 0.000 0.280 106 S C 0.411 175.261 174.600 0.416 0.000 1.109 106 S CA -0.596 57.765 58.200 0.268 0.000 0.905 106 S CB 2.196 65.508 63.200 0.185 0.000 1.081 106 S HN 1.026 nan 8.310 nan 0.000 0.477 107 K N 1.993 122.607 120.400 0.357 0.000 2.186 107 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 107 K C -0.618 175.976 176.600 -0.011 0.000 1.052 107 K CA 0.868 57.191 56.287 0.059 0.000 0.965 107 K CB 0.040 32.427 32.500 -0.189 0.000 0.746 107 K HN 0.685 nan 8.250 nan 0.000 0.457 108 Y N 0.870 121.211 120.300 0.068 0.000 2.457 108 Y HA 0.328 4.878 4.550 -0.001 0.000 0.333 108 Y C -2.217 173.298 175.900 -0.642 0.000 1.119 108 Y CA -3.166 54.810 58.100 -0.206 0.000 1.143 108 Y CB 0.885 39.262 38.460 -0.138 0.000 1.230 108 Y HN -0.002 nan 8.280 nan 0.000 0.469 109 P HA 0.021 nan 4.420 nan 0.000 0.266 109 P C -0.622 176.441 177.300 -0.395 0.000 1.195 109 P CA 0.377 62.787 63.100 -1.150 0.000 0.768 109 P CB 0.459 31.761 31.700 -0.664 0.000 0.838 110 I N 3.971 124.423 120.570 -0.197 0.000 2.322 110 I HA 0.076 4.245 4.170 -0.000 0.000 0.292 110 I C 1.552 177.635 176.117 -0.056 0.000 1.060 110 I CA -0.326 60.927 61.300 -0.079 0.000 1.309 110 I CB 0.728 38.721 38.000 -0.012 0.000 1.415 110 I HN 0.251 nan 8.210 nan 0.000 0.492 111 K N 4.500 124.864 120.400 -0.059 0.000 2.217 111 K HA 0.054 4.374 4.320 -0.000 0.000 0.202 111 K C 0.454 177.076 176.600 0.038 0.000 1.051 111 K CA 0.883 57.160 56.287 -0.017 0.000 0.952 111 K CB 0.169 32.656 32.500 -0.021 0.000 0.736 111 K HN 0.609 nan 8.250 nan 0.000 0.453 112 E N 0.715 120.948 120.200 0.055 0.000 2.321 112 E HA 0.138 4.488 4.350 -0.000 0.000 0.281 112 E C -1.673 175.026 176.600 0.166 0.000 0.910 112 E CA -0.520 55.968 56.400 0.145 0.000 0.770 112 E CB 1.493 31.342 29.700 0.248 0.000 1.225 112 E HN -0.002 nan 8.360 nan 0.000 0.417 113 K N 5.049 125.587 120.400 0.230 0.000 2.579 113 K HA 0.523 4.843 4.320 -0.000 0.000 0.250 113 K C -1.042 175.901 176.600 0.572 0.000 0.952 113 K CA -0.618 55.863 56.287 0.324 0.000 0.857 113 K CB 1.031 33.609 32.500 0.130 0.000 1.123 113 K HN 0.322 nan 8.250 nan 0.000 0.433 114 I N 3.019 123.945 120.570 0.593 0.000 2.530 114 I HA 0.217 4.387 4.170 -0.000 0.000 0.297 114 I C -0.464 175.644 176.117 -0.016 0.000 1.011 114 I CA -1.027 60.500 61.300 0.379 0.000 1.107 114 I CB 2.382 40.612 38.000 0.384 0.000 1.285 114 I HN 0.706 nan 8.210 nan 0.000 0.436 115 Q N 5.150 124.608 119.800 -0.570 0.000 2.345 115 Q HA 0.524 4.864 4.340 -0.000 0.000 0.268 115 Q C -1.157 174.423 176.000 -0.699 0.000 1.054 115 Q CA -0.794 54.428 55.803 -0.969 0.000 0.835 115 Q CB 2.740 30.354 28.738 -1.874 0.000 1.339 115 Q HN 0.589 nan 8.270 nan 0.000 0.447 116 H N 2.064 120.553 119.070 -0.969 0.000 3.018 116 H HA 0.354 4.910 4.556 -0.000 0.000 0.334 116 H C -1.708 173.113 175.328 -0.846 0.000 0.983 116 H CA -0.485 54.992 56.048 -0.952 0.000 1.363 116 H CB 1.638 30.459 29.762 -1.569 0.000 1.668 116 H HN 0.589 nan 8.280 nan 0.000 0.513 117 V N 6.230 125.781 119.914 -0.605 0.000 2.546 117 V HA 0.130 4.250 4.120 -0.000 0.000 0.284 117 V C 0.384 176.324 176.094 -0.257 0.000 1.050 117 V CA -0.390 61.661 62.300 -0.414 0.000 0.981 117 V CB 0.384 32.046 31.823 -0.269 0.000 0.990 117 V HN 0.460 nan 8.190 nan 0.000 0.474 118 F N 3.153 123.118 119.950 0.024 0.000 2.545 118 F HA 0.201 4.728 4.527 0.000 0.000 0.348 118 F C 1.450 177.270 175.800 0.034 0.000 1.163 118 F CA -0.285 57.779 58.000 0.106 0.000 1.331 118 F CB 0.347 39.410 39.000 0.104 0.000 1.138 118 F HN 0.457 nan 8.300 nan 0.000 0.602 119 K N 0.088 120.668 120.400 0.301 0.000 2.400 119 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 119 K C 0.184 176.846 176.600 0.103 0.000 1.033 119 K CA 0.459 56.833 56.287 0.144 0.000 1.021 119 K CB 0.137 32.716 32.500 0.132 0.000 0.808 119 K HN 0.633 nan 8.250 nan 0.000 0.505 120 S N -0.839 114.929 115.700 0.114 0.000 2.697 120 S HA 0.848 5.318 4.470 -0.000 0.000 0.289 120 S C -0.294 174.343 174.600 0.062 0.000 1.149 120 S CA -0.647 57.590 58.200 0.063 0.000 0.850 120 S CB 2.429 65.647 63.200 0.030 0.000 1.151 120 S HN 0.150 nan 8.310 nan 0.000 0.491 121 G N -0.665 108.160 108.800 0.042 0.000 2.384 121 G HA2 0.490 4.450 3.960 -0.000 0.000 0.300 121 G HA3 0.490 4.450 3.960 -0.000 0.000 0.300 121 G C -0.623 174.299 174.900 0.038 0.000 1.582 121 G CA -0.161 44.962 45.100 0.039 0.000 0.875 121 G HN 1.798 nan 8.290 nan 0.000 0.628 122 c N -0.128 118.497 118.600 0.041 0.000 3.119 122 c HA 1.053 5.623 4.570 -0.000 0.000 0.359 122 c C 1.765 175.882 174.090 0.046 0.000 1.486 122 c CA 0.301 56.655 56.329 0.042 0.000 1.556 122 c CB 1.162 43.708 42.510 0.060 0.000 2.063 122 c HN 2.887 nan 8.230 nan 0.000 0.454 123 G N 0.414 109.241 108.800 0.046 0.000 2.602 123 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.317 123 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.317 123 G C 0.260 175.214 174.900 0.089 0.000 1.327 123 G CA 1.187 46.340 45.100 0.088 0.000 0.971 123 G HN 1.033 nan 8.290 nan 0.000 0.540 124 F N 0.914 120.863 119.950 -0.003 0.000 2.120 124 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 124 F C 2.743 178.522 175.800 -0.035 0.000 1.095 124 F CA 2.334 60.326 58.000 -0.013 0.000 1.249 124 F CB -0.150 38.849 39.000 -0.001 0.000 0.995 124 F HN 0.347 nan 8.300 nan 0.000 0.480 125 D N -0.448 120.038 120.400 0.143 0.000 2.309 125 D HA -0.182 4.458 4.640 -0.000 0.000 0.212 125 D C 1.802 178.116 176.300 0.023 0.000 0.968 125 D CA 0.682 54.719 54.000 0.061 0.000 0.882 125 D CB -0.628 40.203 40.800 0.052 0.000 0.918 125 D HN 0.226 nan 8.370 nan 0.000 0.503 126 N N 0.989 119.692 118.700 0.006 0.000 2.149 126 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 126 N C 1.022 176.504 175.510 -0.046 0.000 1.019 126 N CA 1.188 54.228 53.050 -0.017 0.000 0.857 126 N CB -0.078 38.392 38.487 -0.029 0.000 0.997 126 N HN 0.092 nan 8.380 nan 0.000 0.426 127 D N -0.435 119.916 120.400 -0.082 0.000 2.106 127 D HA -0.083 4.557 4.640 -0.000 0.000 0.194 127 D C 0.516 176.770 176.300 -0.078 0.000 0.988 127 D CA 1.077 55.019 54.000 -0.097 0.000 0.845 127 D CB -0.496 40.224 40.800 -0.133 0.000 0.990 127 D HN 0.111 nan 8.370 nan 0.000 0.448 128 S N 0.116 115.774 115.700 -0.071 0.000 2.558 128 S HA -0.130 4.340 4.470 -0.000 0.000 0.297 128 S C 0.333 174.911 174.600 -0.036 0.000 1.283 128 S CA -0.113 58.055 58.200 -0.053 0.000 1.044 128 S CB 0.099 63.270 63.200 -0.048 0.000 0.789 128 S HN 0.159 nan 8.310 nan 0.000 0.500 129 N N 3.354 122.025 118.700 -0.048 0.000 3.091 129 N HA 0.126 4.865 4.740 -0.000 0.000 0.301 129 N C -0.451 175.034 175.510 -0.043 0.000 1.325 129 N CA 0.075 53.066 53.050 -0.100 0.000 1.143 129 N CB -0.029 38.336 38.487 -0.205 0.000 1.450 129 N HN 0.506 nan 8.380 nan 0.000 0.542 130 K N -0.303 120.126 120.400 0.047 0.000 2.414 130 K HA 0.325 4.644 4.320 -0.000 0.000 0.272 130 K C 0.886 177.402 176.600 -0.139 0.000 0.993 130 K CA 0.084 56.434 56.287 0.105 0.000 0.964 130 K CB 0.716 33.360 32.500 0.239 0.000 0.925 130 K HN 0.332 nan 8.250 nan 0.000 0.487 131 G N 1.327 109.871 108.800 -0.427 0.000 2.435 131 G HA2 0.370 4.330 3.960 -0.000 0.000 0.228 131 G HA3 0.370 4.330 3.960 -0.000 0.000 0.228 131 G C -1.799 172.732 174.900 -0.615 0.000 1.198 131 G CA -0.805 43.532 45.100 -1.271 0.000 0.948 131 G HN 0.528 nan 8.290 nan 0.000 0.487 132 F N -1.038 118.588 119.950 -0.539 0.000 2.620 132 F HA 0.888 5.415 4.527 -0.000 0.000 0.320 132 F C -0.884 174.806 175.800 -0.183 0.000 1.069 132 F CA -1.589 56.268 58.000 -0.239 0.000 0.953 132 F CB 2.020 40.922 39.000 -0.163 0.000 1.322 132 F HN 0.389 nan 8.300 nan 0.000 0.479 133 V N 2.529 122.543 119.914 0.167 0.000 2.444 133 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 133 V C -1.268 175.005 176.094 0.298 0.000 1.022 133 V CA -0.743 61.650 62.300 0.154 0.000 0.850 133 V CB 1.283 33.254 31.823 0.247 0.000 0.992 133 V HN 0.848 nan 8.190 nan 0.000 0.426 134 Y N 4.496 124.909 120.300 0.189 0.000 2.361 134 Y HA 0.743 5.292 4.550 -0.001 0.000 0.332 134 Y C 0.256 176.317 175.900 0.267 0.000 1.101 134 Y CA -0.296 57.958 58.100 0.257 0.000 1.137 134 Y CB 1.924 40.576 38.460 0.320 0.000 1.207 134 Y HN 0.708 nan 8.280 nan 0.000 0.463 135 T N 3.838 117.920 114.554 -0.787 0.000 2.971 135 T HA 0.341 4.691 4.350 -0.000 0.000 0.304 135 T C -1.410 172.848 174.700 -0.737 0.000 1.038 135 T CA -1.151 60.588 62.100 -0.602 0.000 1.007 135 T CB 1.424 70.178 68.868 -0.189 0.000 1.055 135 T HN 0.754 nan 8.240 nan 0.000 0.451 136 K N 3.648 123.776 120.400 -0.453 0.000 2.234 136 K HA 0.624 4.943 4.320 -0.000 0.000 0.277 136 K C -1.077 175.396 176.600 -0.212 0.000 1.038 136 K CA -0.855 55.274 56.287 -0.264 0.000 0.888 136 K CB 0.595 33.107 32.500 0.020 0.000 1.091 136 K HN 0.688 nan 8.250 nan 0.000 0.467 137 I N 3.254 123.669 120.570 -0.258 0.000 2.466 137 I HA 0.190 4.359 4.170 -0.000 0.000 0.289 137 I C -0.369 175.631 176.117 -0.196 0.000 1.026 137 I CA -0.785 60.405 61.300 -0.184 0.000 1.078 137 I CB 2.060 39.980 38.000 -0.133 0.000 1.249 137 I HN 0.617 nan 8.210 nan 0.000 0.429 138 E N 7.246 127.350 120.200 -0.159 0.000 2.200 138 E HA 0.325 4.675 4.350 -0.000 0.000 0.283 138 E C -1.014 175.468 176.600 -0.197 0.000 1.015 138 E CA -0.573 55.738 56.400 -0.148 0.000 0.819 138 E CB 1.269 30.910 29.700 -0.099 0.000 1.081 138 E HN 0.411 nan 8.360 nan 0.000 0.397 139 K N 4.038 124.282 120.400 -0.259 0.000 2.535 139 K HA 0.177 4.497 4.320 -0.000 0.000 0.250 139 K C -1.059 175.393 176.600 -0.246 0.000 0.948 139 K CA -0.641 55.374 56.287 -0.454 0.000 0.796 139 K CB 0.839 32.916 32.500 -0.706 0.000 1.216 139 K HN 0.624 nan 8.250 nan 0.000 0.432 140 N N 2.612 121.217 118.700 -0.159 0.000 2.705 140 N HA -0.226 4.514 4.740 -0.000 0.000 0.255 140 N C 0.649 176.131 175.510 -0.048 0.000 1.008 140 N CA 1.553 54.564 53.050 -0.065 0.000 0.742 140 N CB -1.436 37.014 38.487 -0.061 0.000 0.906 140 N HN 1.107 nan 8.380 nan 0.000 0.541 141 G N -1.528 107.247 108.800 -0.041 0.000 2.353 141 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.258 141 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.258 141 G C 0.176 175.055 174.900 -0.035 0.000 1.013 141 G CA 1.234 46.317 45.100 -0.029 0.000 0.622 141 G HN 0.588 nan 8.290 nan 0.000 0.535 142 K N 0.767 121.137 120.400 -0.050 0.000 2.118 142 K HA 0.453 4.772 4.320 -0.000 0.000 0.267 142 K C 0.078 176.639 176.600 -0.066 0.000 0.991 142 K CA -0.584 55.679 56.287 -0.040 0.000 0.916 142 K CB 0.945 33.428 32.500 -0.028 0.000 1.041 142 K HN 0.331 nan 8.250 nan 0.000 0.455 143 N N 0.483 119.158 118.700 -0.043 0.000 2.524 143 N HA 0.380 5.119 4.740 -0.000 0.000 0.283 143 N C -1.433 174.003 175.510 -0.123 0.000 1.142 143 N CA -0.516 52.467 53.050 -0.111 0.000 0.984 143 N CB 1.424 39.864 38.487 -0.079 0.000 1.155 143 N HN 0.070 nan 8.380 nan 0.000 0.467 144 V N 1.702 121.431 119.914 -0.308 0.000 3.012 144 V HA 0.391 4.510 4.120 -0.000 0.000 0.307 144 V C -1.764 174.114 176.094 -0.360 0.000 1.166 144 V CA -0.561 61.658 62.300 -0.135 0.000 0.974 144 V CB 1.972 33.790 31.823 -0.008 0.000 1.040 144 V HN 0.777 nan 8.190 nan 0.000 0.428 145 H N 3.124 122.244 119.070 0.084 0.000 2.679 145 H HA 0.811 5.367 4.556 -0.000 0.000 0.360 145 H C -0.981 174.419 175.328 0.121 0.000 1.105 145 H CA -0.697 55.386 56.048 0.059 0.000 1.196 145 H CB 2.102 31.963 29.762 0.166 0.000 1.636 145 H HN 0.456 nan 8.280 nan 0.000 0.531 146 V N 4.126 124.110 119.914 0.117 0.000 2.525 146 V HA 0.343 4.463 4.120 -0.000 0.000 0.299 146 V C -0.367 175.793 176.094 0.110 0.000 1.034 146 V CA -0.522 61.859 62.300 0.135 0.000 0.863 146 V CB 1.648 33.487 31.823 0.027 0.000 0.999 146 V HN 0.655 nan 8.190 nan 0.000 0.423 147 I N 3.795 124.476 120.570 0.184 0.000 2.378 147 I HA 0.690 4.859 4.170 -0.000 0.000 0.291 147 I C 0.665 176.876 176.117 0.156 0.000 0.992 147 I CA -0.244 61.177 61.300 0.201 0.000 1.154 147 I CB 1.942 40.053 38.000 0.185 0.000 1.315 147 I HN 0.725 nan 8.210 nan 0.000 0.448 148 G N 3.199 112.098 108.800 0.164 0.000 2.415 148 G HA2 0.634 4.593 3.960 -0.000 0.000 0.327 148 G HA3 0.634 4.593 3.960 -0.000 0.000 0.327 148 G C -0.906 174.108 174.900 0.190 0.000 1.182 148 G CA -0.257 44.926 45.100 0.138 0.000 0.924 148 G HN 0.470 nan 8.290 nan 0.000 0.470 149 T N -0.795 113.879 114.554 0.200 0.000 2.812 149 T HA 0.617 4.966 4.350 -0.000 0.000 0.294 149 T C -1.689 173.199 174.700 0.314 0.000 1.159 149 T CA -0.665 61.597 62.100 0.271 0.000 1.008 149 T CB 1.697 70.772 68.868 0.345 0.000 1.289 149 T HN 0.664 nan 8.240 nan 0.000 0.514 150 H N 1.476 120.690 119.070 0.240 0.000 3.275 150 H HA 0.395 4.950 4.556 -0.001 0.000 0.326 150 H C -0.250 175.270 175.328 0.320 0.000 1.096 150 H CA -0.600 55.577 56.048 0.215 0.000 1.579 150 H CB 0.963 30.807 29.762 0.135 0.000 1.834 150 H HN 0.865 nan 8.280 nan 0.000 0.510 151 T N 1.116 115.796 114.554 0.210 0.000 2.770 151 T HA 0.074 4.424 4.350 -0.000 0.000 0.281 151 T C 0.584 175.235 174.700 -0.082 0.000 0.981 151 T CA -0.858 61.294 62.100 0.087 0.000 0.955 151 T CB 1.379 70.263 68.868 0.026 0.000 1.060 151 T HN 0.575 nan 8.240 nan 0.000 0.531 152 Q N 1.524 121.275 119.800 -0.082 0.000 2.308 152 Q HA 0.170 4.510 4.340 -0.000 0.000 0.313 152 Q C 0.167 176.143 176.000 -0.040 0.000 1.075 152 Q CA 0.209 55.976 55.803 -0.061 0.000 0.995 152 Q CB -0.036 28.666 28.738 -0.059 0.000 1.107 152 Q HN 0.863 nan 8.270 nan 0.000 0.380 153 S N 2.526 118.208 115.700 -0.031 0.000 2.681 153 S HA 0.203 4.672 4.470 -0.000 0.000 0.270 153 S C -0.047 174.549 174.600 -0.007 0.000 1.209 153 S CA -0.798 57.398 58.200 -0.006 0.000 0.988 153 S CB 0.879 64.088 63.200 0.014 0.000 1.006 153 S HN 0.755 nan 8.310 nan 0.000 0.558 154 E N 0.803 120.984 120.200 -0.031 0.000 1.791 154 E HA 0.026 4.376 4.350 -0.000 0.000 0.263 154 E C -1.084 175.500 176.600 -0.028 0.000 1.213 154 E CA -0.169 56.209 56.400 -0.037 0.000 0.991 154 E CB -0.149 29.502 29.700 -0.081 0.000 1.068 154 E HN 0.450 nan 8.360 nan 0.000 0.417 155 D N 2.651 123.056 120.400 0.008 0.000 2.412 155 D HA 0.033 4.672 4.640 -0.000 0.000 0.224 155 D C 0.734 177.057 176.300 0.038 0.000 1.093 155 D CA -0.049 53.971 54.000 0.034 0.000 0.850 155 D CB 1.619 42.462 40.800 0.071 0.000 1.046 155 D HN 0.329 nan 8.370 nan 0.000 0.507 156 S N 3.260 118.980 115.700 0.033 0.000 2.402 156 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 156 S C 1.655 176.283 174.600 0.046 0.000 1.030 156 S CA 1.279 59.501 58.200 0.036 0.000 1.003 156 S CB 0.120 63.344 63.200 0.040 0.000 0.813 156 S HN 0.498 nan 8.310 nan 0.000 0.477 157 R N -0.308 120.233 120.500 0.068 0.000 2.235 157 R HA 0.097 4.437 4.340 -0.000 0.000 0.213 157 R C 1.138 177.462 176.300 0.039 0.000 1.059 157 R CA 0.158 56.300 56.100 0.069 0.000 0.997 157 R CB -0.558 29.816 30.300 0.123 0.000 0.884 157 R HN 0.359 nan 8.270 nan 0.000 0.462 158 c N 0.734 119.357 118.600 0.037 0.000 2.705 158 c HA 0.261 4.831 4.570 -0.000 0.000 0.365 158 c C 1.583 175.651 174.090 -0.036 0.000 1.353 158 c CA -0.997 55.340 56.329 0.014 0.000 2.339 158 c CB 0.144 42.685 42.510 0.051 0.000 2.576 158 c HN 0.507 nan 8.230 nan 0.000 0.716 159 G N 0.684 109.400 108.800 -0.140 0.000 2.380 159 G HA2 0.436 4.396 3.960 -0.000 0.000 0.242 159 G HA3 0.436 4.396 3.960 -0.000 0.000 0.242 159 G C 0.195 175.057 174.900 -0.063 0.000 1.298 159 G CA 0.136 45.064 45.100 -0.286 0.000 0.878 159 G HN 1.316 nan 8.290 nan 0.000 0.542 160 A N 1.424 124.238 122.820 -0.011 0.000 2.572 160 A HA 0.458 4.778 4.320 -0.000 0.000 0.256 160 A C 1.837 179.503 177.584 0.136 0.000 1.041 160 A CA 1.213 53.285 52.037 0.059 0.000 0.790 160 A CB -0.634 18.391 19.000 0.041 0.000 0.947 160 A HN 2.647 nan 8.150 nan 0.000 0.518 161 G N 2.126 110.986 108.800 0.100 0.000 2.180 161 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 161 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 161 G C 0.626 175.589 174.900 0.104 0.000 0.989 161 G CA 1.265 46.415 45.100 0.084 0.000 0.692 161 G HN 1.065 nan 8.290 nan 0.000 0.526 162 H N 0.780 119.848 119.070 -0.004 0.000 2.462 162 H HA 0.076 4.632 4.556 -0.001 0.000 0.292 162 H C 2.364 177.683 175.328 -0.015 0.000 1.049 162 H CA 1.754 57.797 56.048 -0.009 0.000 1.334 162 H CB 0.049 29.808 29.762 -0.005 0.000 1.404 162 H HN 0.660 nan 8.280 nan 0.000 0.544 163 D N -0.015 120.443 120.400 0.097 0.000 2.123 163 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 163 D C 2.124 178.423 176.300 -0.003 0.000 0.992 163 D CA 1.056 55.078 54.000 0.036 0.000 0.833 163 D CB -0.377 40.441 40.800 0.030 0.000 0.954 163 D HN 0.303 nan 8.370 nan 0.000 0.455 164 R N 0.838 121.336 120.500 -0.003 0.000 2.075 164 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 164 R C 1.957 178.221 176.300 -0.060 0.000 1.126 164 R CA 1.245 57.330 56.100 -0.024 0.000 0.963 164 R CB 0.020 30.312 30.300 -0.013 0.000 0.858 164 R HN 0.104 nan 8.270 nan 0.000 0.435 165 K N 0.225 120.569 120.400 -0.093 0.000 2.026 165 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 165 K C 2.108 178.636 176.600 -0.121 0.000 1.048 165 K CA 1.714 57.917 56.287 -0.139 0.000 0.929 165 K CB -0.150 32.193 32.500 -0.262 0.000 0.713 165 K HN 0.185 nan 8.250 nan 0.000 0.439 166 I N 0.895 121.405 120.570 -0.101 0.000 2.163 166 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 166 I C 2.407 178.436 176.117 -0.147 0.000 1.085 166 I CA 1.298 62.541 61.300 -0.095 0.000 1.347 166 I CB -0.207 37.764 38.000 -0.047 0.000 1.044 166 I HN 0.160 nan 8.210 nan 0.000 0.408 167 R N 0.567 120.990 120.500 -0.128 0.000 2.103 167 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 167 R C 2.400 178.604 176.300 -0.160 0.000 1.142 167 R CA 1.633 57.641 56.100 -0.153 0.000 0.960 167 R CB -0.517 29.734 30.300 -0.083 0.000 0.858 167 R HN 0.399 nan 8.270 nan 0.000 0.439 168 A N 1.074 123.821 122.820 -0.121 0.000 1.972 168 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 168 A C 1.859 179.376 177.584 -0.112 0.000 1.169 168 A CA 1.318 53.290 52.037 -0.109 0.000 0.635 168 A CB -0.241 18.705 19.000 -0.090 0.000 0.810 168 A HN 0.337 nan 8.150 nan 0.000 0.446 169 E N -0.483 119.645 120.200 -0.119 0.000 2.107 169 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 169 E C 2.278 178.800 176.600 -0.130 0.000 0.982 169 E CA 1.173 57.516 56.400 -0.095 0.000 0.809 169 E CB -0.153 29.503 29.700 -0.073 0.000 0.756 169 E HN 0.732 nan 8.360 nan 0.000 0.459 170 Q N 0.119 119.737 119.800 -0.303 0.000 2.084 170 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 170 Q C 2.178 178.018 176.000 -0.266 0.000 0.978 170 Q CA 1.325 56.746 55.803 -0.637 0.000 0.844 170 Q CB -0.076 27.794 28.738 -1.447 0.000 0.898 170 Q HN 0.335 nan 8.270 nan 0.000 0.426 171 M N 0.293 119.777 119.600 -0.193 0.000 2.229 171 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 171 M C 1.718 177.975 176.300 -0.072 0.000 1.063 171 M CA 0.994 56.234 55.300 -0.100 0.000 1.114 171 M CB -0.078 32.459 32.600 -0.105 0.000 1.387 171 M HN -0.021 nan 8.290 nan 0.000 0.420 172 K N 0.788 121.154 120.400 -0.056 0.000 2.155 172 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 172 K C 1.622 178.230 176.600 0.013 0.000 1.052 172 K CA 1.160 57.431 56.287 -0.028 0.000 0.948 172 K CB -0.423 32.065 32.500 -0.020 0.000 0.728 172 K HN 0.510 nan 8.250 nan 0.000 0.448 173 E N 0.532 120.774 120.200 0.069 0.000 2.153 173 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 173 E C 2.060 178.677 176.600 0.029 0.000 0.988 173 E CA 0.737 57.227 56.400 0.151 0.000 0.811 173 E CB -0.112 29.811 29.700 0.373 0.000 0.746 173 E HN 0.261 nan 8.360 nan 0.000 0.466 174 I N 0.949 121.442 120.570 -0.128 0.000 2.162 174 I HA -0.233 3.937 4.170 -0.000 0.000 0.238 174 I C 2.626 178.620 176.117 -0.204 0.000 1.076 174 I CA 1.215 62.218 61.300 -0.495 0.000 1.353 174 I CB -0.297 37.412 38.000 -0.486 0.000 1.063 174 I HN 0.100 nan 8.210 nan 0.000 0.408 175 S N 0.125 115.759 115.700 -0.110 0.000 2.423 175 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 175 S C 1.521 176.109 174.600 -0.019 0.000 1.014 175 S CA 1.125 59.290 58.200 -0.058 0.000 0.965 175 S CB -0.458 62.704 63.200 -0.063 0.000 0.785 175 S HN 0.357 nan 8.310 nan 0.000 0.495 176 D N 1.283 121.687 120.400 0.007 0.000 2.084 176 D HA -0.019 4.621 4.640 -0.000 0.000 0.196 176 D C 1.526 177.854 176.300 0.047 0.000 0.985 176 D CA 0.944 54.961 54.000 0.030 0.000 0.826 176 D CB -0.617 40.218 40.800 0.059 0.000 0.978 176 D HN 0.470 nan 8.370 nan 0.000 0.456 177 F N 1.744 121.661 119.950 -0.055 0.000 2.120 177 F HA -0.267 4.260 4.527 -0.001 0.000 0.300 177 F C 2.154 177.903 175.800 -0.085 0.000 1.095 177 F CA 1.199 59.179 58.000 -0.033 0.000 1.249 177 F CB -0.253 38.772 39.000 0.043 0.000 0.995 177 F HN -0.210 nan 8.300 nan 0.000 0.480 178 V N 0.470 120.376 119.914 -0.014 0.000 2.287 178 V HA -0.339 3.780 4.120 -0.000 0.000 0.248 178 V C 2.427 178.423 176.094 -0.164 0.000 1.053 178 V CA 2.363 64.593 62.300 -0.115 0.000 1.027 178 V CB -0.818 30.988 31.823 -0.028 0.000 0.646 178 V HN 0.268 nan 8.190 nan 0.000 0.447 179 K N 1.467 121.810 120.400 -0.095 0.000 1.973 179 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 179 K C 2.091 178.618 176.600 -0.122 0.000 1.047 179 K CA 1.972 58.217 56.287 -0.071 0.000 0.937 179 K CB -0.442 32.030 32.500 -0.046 0.000 0.721 179 K HN 0.612 nan 8.250 nan 0.000 0.440 180 K N -0.225 120.084 120.400 -0.151 0.000 2.519 180 K HA -0.121 4.199 4.320 -0.000 0.000 0.196 180 K C 1.618 178.072 176.600 -0.243 0.000 1.041 180 K CA 1.315 57.505 56.287 -0.161 0.000 0.954 180 K CB 0.017 32.446 32.500 -0.118 0.000 0.774 180 K HN -0.066 nan 8.250 nan 0.000 0.480 181 K N 1.551 121.728 120.400 -0.373 0.000 2.418 181 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 181 K C -0.257 176.208 176.600 -0.225 0.000 1.035 181 K CA 0.144 56.181 56.287 -0.417 0.000 1.003 181 K CB 0.070 32.135 32.500 -0.725 0.000 0.793 181 K HN 0.184 nan 8.250 nan 0.000 0.494 182 N N 1.157 119.765 118.700 -0.153 0.000 2.696 182 N HA -0.224 4.516 4.740 -0.000 0.000 0.256 182 N C -1.070 174.413 175.510 -0.045 0.000 1.031 182 N CA 0.900 53.906 53.050 -0.074 0.000 0.730 182 N CB -1.269 37.181 38.487 -0.062 0.000 0.894 182 N HN 0.292 nan 8.380 nan 0.000 0.544 183 I N 1.104 121.653 120.570 -0.034 0.000 2.416 183 I HA 0.130 4.300 4.170 -0.000 0.000 0.288 183 I C -1.607 174.562 176.117 0.086 0.000 1.051 183 I CA -1.602 59.659 61.300 -0.064 0.000 1.375 183 I CB 0.588 38.364 38.000 -0.374 0.000 1.407 183 I HN -0.133 nan 8.210 nan 0.000 0.516 184 P HA -0.065 nan 4.420 nan 0.000 0.261 184 P C 0.198 177.568 177.300 0.116 0.000 1.173 184 P CA -0.017 63.124 63.100 0.069 0.000 0.760 184 P CB 0.323 32.068 31.700 0.074 0.000 0.783 185 K N 2.399 122.806 120.400 0.012 0.000 2.280 185 K HA -0.141 4.179 4.320 -0.000 0.000 0.202 185 K C 0.867 177.479 176.600 0.020 0.000 1.047 185 K CA 1.334 57.578 56.287 -0.073 0.000 0.942 185 K CB -0.530 31.878 32.500 -0.154 0.000 0.739 185 K HN 0.599 nan 8.250 nan 0.000 0.457 186 D N 0.688 121.115 120.400 0.044 0.000 2.325 186 D HA -0.018 4.622 4.640 -0.000 0.000 0.225 186 D C -0.404 175.945 176.300 0.080 0.000 1.096 186 D CA -0.035 53.993 54.000 0.047 0.000 0.844 186 D CB -0.107 40.710 40.800 0.029 0.000 0.925 186 D HN 0.121 nan 8.370 nan 0.000 0.513 187 E N -0.107 120.171 120.200 0.128 0.000 2.187 187 E HA 0.301 4.651 4.350 -0.000 0.000 0.268 187 E C -0.666 176.009 176.600 0.125 0.000 0.896 187 E CA -0.675 55.821 56.400 0.160 0.000 0.766 187 E CB 1.629 31.493 29.700 0.274 0.000 1.142 187 E HN -0.054 nan 8.360 nan 0.000 0.408 188 T N 1.698 116.310 114.554 0.095 0.000 2.901 188 T HA 0.178 4.528 4.350 -0.000 0.000 0.301 188 T C -0.158 174.530 174.700 -0.020 0.000 1.012 188 T CA -0.302 61.781 62.100 -0.028 0.000 1.135 188 T CB 0.596 69.387 68.868 -0.128 0.000 0.936 188 T HN 0.089 nan 8.240 nan 0.000 0.539 189 V N 4.407 124.221 119.914 -0.166 0.000 2.349 189 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 189 V C -0.930 175.107 176.094 -0.095 0.000 1.014 189 V CA -0.962 61.279 62.300 -0.098 0.000 0.826 189 V CB 0.209 31.865 31.823 -0.278 0.000 1.009 189 V HN 0.791 nan 8.190 nan 0.000 0.431 190 Y N 4.786 125.130 120.300 0.074 0.000 2.304 190 Y HA 0.597 5.146 4.550 -0.001 0.000 0.328 190 Y C 0.392 176.340 175.900 0.079 0.000 1.123 190 Y CA -0.448 57.693 58.100 0.069 0.000 1.218 190 Y CB 1.232 39.719 38.460 0.045 0.000 1.207 190 Y HN 0.435 nan 8.280 nan 0.000 0.495 191 I N 3.061 123.777 120.570 0.243 0.000 2.439 191 I HA 0.612 4.781 4.170 -0.000 0.000 0.285 191 I C 0.174 176.409 176.117 0.196 0.000 1.021 191 I CA -0.328 61.086 61.300 0.189 0.000 1.091 191 I CB 1.561 39.653 38.000 0.154 0.000 1.242 191 I HN 0.765 nan 8.210 nan 0.000 0.439 192 G N 3.112 112.001 108.800 0.148 0.000 2.708 192 G HA2 0.871 4.831 3.960 -0.000 0.000 0.289 192 G HA3 0.871 4.831 3.960 -0.000 0.000 0.289 192 G C -0.670 174.299 174.900 0.115 0.000 1.416 192 G CA -0.388 44.775 45.100 0.104 0.000 0.829 192 G HN 0.964 nan 8.290 nan 0.000 0.480 193 G N -0.678 108.184 108.800 0.104 0.000 2.315 193 G HA2 0.307 4.267 3.960 -0.000 0.000 0.296 193 G HA3 0.307 4.267 3.960 -0.000 0.000 0.296 193 G C -1.611 173.380 174.900 0.151 0.000 1.289 193 G CA -0.046 45.119 45.100 0.107 0.000 0.996 193 G HN 0.884 nan 8.290 nan 0.000 0.487 194 D N 1.019 121.502 120.400 0.139 0.000 2.422 194 D HA 0.416 5.056 4.640 -0.000 0.000 0.227 194 D C 1.671 178.166 176.300 0.325 0.000 1.190 194 D CA -0.362 53.748 54.000 0.183 0.000 0.905 194 D CB 0.247 41.046 40.800 -0.002 0.000 1.034 194 D HN 0.389 nan 8.370 nan 0.000 0.507 195 L N 2.610 124.040 121.223 0.344 0.000 2.558 195 L HA 0.084 4.423 4.340 -0.000 0.000 0.225 195 L C 0.728 177.756 176.870 0.263 0.000 1.128 195 L CA -0.221 54.808 54.840 0.316 0.000 0.868 195 L CB -0.355 41.917 42.059 0.356 0.000 1.006 195 L HN 0.368 nan 8.230 nan 0.000 0.454 196 N N 0.374 119.241 118.700 0.279 0.000 2.735 196 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 196 N C -0.818 174.803 175.510 0.186 0.000 1.083 196 N CA 0.480 53.648 53.050 0.198 0.000 0.703 196 N CB -1.143 37.421 38.487 0.129 0.000 1.005 196 N HN 0.083 nan 8.380 nan 0.000 0.550 197 V N 0.949 121.037 119.914 0.289 0.000 2.443 197 V HA 0.260 4.380 4.120 -0.000 0.000 0.293 197 V C 0.421 176.753 176.094 0.397 0.000 1.021 197 V CA -1.040 61.420 62.300 0.268 0.000 0.848 197 V CB 1.969 33.915 31.823 0.206 0.000 0.998 197 V HN 0.176 nan 8.190 nan 0.000 0.424 198 N N 4.052 122.917 118.700 0.275 0.000 2.483 198 N HA 0.049 4.789 4.740 -0.000 0.000 0.264 198 N C -0.025 175.659 175.510 0.289 0.000 1.197 198 N CA 0.257 53.463 53.050 0.260 0.000 0.927 198 N CB 0.647 39.217 38.487 0.137 0.000 1.065 198 N HN 0.701 nan 8.380 nan 0.000 0.461 199 K N 2.075 122.626 120.400 0.250 0.000 2.414 199 K HA 0.196 4.516 4.320 -0.000 0.000 0.272 199 K C 0.697 177.134 176.600 -0.272 0.000 0.993 199 K CA 0.798 57.005 56.287 -0.133 0.000 0.964 199 K CB 0.077 32.413 32.500 -0.273 0.000 0.925 199 K HN 0.757 nan 8.250 nan 0.000 0.487 200 G N 1.972 110.456 108.800 -0.527 0.000 2.143 200 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 200 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 200 G C 0.054 174.897 174.900 -0.095 0.000 0.991 200 G CA 0.697 45.629 45.100 -0.281 0.000 0.689 200 G HN 0.819 nan 8.290 nan 0.000 0.522 201 T N -3.210 111.342 114.554 -0.004 0.000 2.952 201 T HA 0.713 5.063 4.350 -0.000 0.000 0.286 201 T C -1.006 173.750 174.700 0.093 0.000 1.024 201 T CA -1.171 60.960 62.100 0.053 0.000 1.029 201 T CB 2.606 71.525 68.868 0.085 0.000 1.094 201 T HN -0.121 nan 8.240 nan 0.000 0.515 202 P HA -0.046 nan 4.420 nan 0.000 0.218 202 P C 1.326 178.668 177.300 0.070 0.000 1.148 202 P CA 0.821 63.957 63.100 0.060 0.000 0.822 202 P CB 0.134 31.852 31.700 0.031 0.000 0.784 203 E N -1.274 118.971 120.200 0.075 0.000 2.150 203 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 203 E C 1.747 178.384 176.600 0.062 0.000 0.985 203 E CA 0.511 56.942 56.400 0.052 0.000 0.814 203 E CB -0.526 29.204 29.700 0.050 0.000 0.752 203 E HN 0.102 nan 8.360 nan 0.000 0.466 204 F N 1.943 121.880 119.950 -0.021 0.000 2.115 204 F HA -0.275 4.253 4.527 0.002 0.000 0.300 204 F C 1.956 177.707 175.800 -0.081 0.000 1.092 204 F CA 1.939 59.913 58.000 -0.042 0.000 1.245 204 F CB 0.029 39.018 39.000 -0.017 0.000 0.995 204 F HN -0.084 nan 8.300 nan 0.000 0.481 205 K N -0.248 120.194 120.400 0.069 0.000 2.097 205 K HA -0.166 4.153 4.320 -0.000 0.000 0.205 205 K C 1.720 178.237 176.600 -0.139 0.000 1.050 205 K CA 1.474 57.735 56.287 -0.042 0.000 0.938 205 K CB -0.362 32.153 32.500 0.025 0.000 0.718 205 K HN 0.293 nan 8.250 nan 0.000 0.442 206 D N 1.004 121.343 120.400 -0.103 0.000 2.144 206 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 206 D C 1.786 177.980 176.300 -0.177 0.000 0.984 206 D CA 1.024 54.955 54.000 -0.115 0.000 0.834 206 D CB -0.090 40.664 40.800 -0.076 0.000 0.955 206 D HN 0.202 nan 8.370 nan 0.000 0.465 207 M N 0.382 119.836 119.600 -0.244 0.000 2.086 207 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 207 M C 1.983 178.042 176.300 -0.400 0.000 1.067 207 M CA 1.321 56.434 55.300 -0.312 0.000 1.116 207 M CB -0.036 32.332 32.600 -0.387 0.000 1.348 207 M HN -0.050 nan 8.290 nan 0.000 0.407 208 L N -0.039 120.879 121.223 -0.509 0.000 2.079 208 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 208 L C 2.512 179.195 176.870 -0.311 0.000 1.081 208 L CA 1.182 55.722 54.840 -0.501 0.000 0.752 208 L CB -0.881 40.899 42.059 -0.466 0.000 0.896 208 L HN 0.284 nan 8.230 nan 0.000 0.433 209 K N 0.607 120.868 120.400 -0.231 0.000 2.007 209 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 209 K C 1.931 178.444 176.600 -0.146 0.000 1.047 209 K CA 1.278 57.468 56.287 -0.160 0.000 0.937 209 K CB -0.076 32.351 32.500 -0.122 0.000 0.718 209 K HN 0.173 nan 8.250 nan 0.000 0.438 210 N N 0.285 118.894 118.700 -0.150 0.000 2.244 210 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 210 N C 1.531 176.964 175.510 -0.128 0.000 1.016 210 N CA 0.912 53.888 53.050 -0.123 0.000 0.866 210 N CB 0.013 38.430 38.487 -0.117 0.000 0.980 210 N HN 0.201 nan 8.380 nan 0.000 0.430 211 L N 0.025 121.146 121.223 -0.169 0.000 2.341 211 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 211 L C 0.093 176.876 176.870 -0.146 0.000 1.115 211 L CA 0.102 54.848 54.840 -0.157 0.000 0.820 211 L CB -0.276 41.666 42.059 -0.195 0.000 0.944 211 L HN 0.172 nan 8.230 nan 0.000 0.452 212 N N 0.186 118.790 118.700 -0.161 0.000 2.771 212 N HA -0.157 4.582 4.740 -0.000 0.000 0.249 212 N C -0.813 174.609 175.510 -0.147 0.000 1.069 212 N CA 0.756 53.728 53.050 -0.131 0.000 0.688 212 N CB -0.978 37.460 38.487 -0.082 0.000 0.928 212 N HN 0.200 nan 8.380 nan 0.000 0.551 213 V N -2.361 117.411 119.914 -0.236 0.000 3.078 213 V HA 0.762 4.882 4.120 -0.000 0.000 0.311 213 V C 0.116 176.030 176.094 -0.300 0.000 1.138 213 V CA -1.267 60.872 62.300 -0.268 0.000 1.007 213 V CB 2.150 33.727 31.823 -0.411 0.000 1.045 213 V HN 0.187 nan 8.190 nan 0.000 0.432 214 N N 1.452 120.030 118.700 -0.204 0.000 2.495 214 N HA 0.396 5.136 4.740 -0.000 0.000 0.280 214 N C -0.593 174.832 175.510 -0.141 0.000 1.168 214 N CA -0.310 52.654 53.050 -0.144 0.000 0.978 214 N CB 1.126 39.582 38.487 -0.052 0.000 1.191 214 N HN 0.953 nan 8.380 nan 0.000 0.497 215 D N -0.269 120.111 120.400 -0.033 0.000 2.377 215 D HA 0.295 4.935 4.640 -0.000 0.000 0.245 215 D C -0.181 176.236 176.300 0.194 0.000 1.196 215 D CA -0.261 53.835 54.000 0.161 0.000 0.962 215 D CB 1.000 41.968 40.800 0.280 0.000 1.127 215 D HN 0.231 nan 8.370 nan 0.000 0.471 216 V N -1.378 118.661 119.914 0.207 0.000 3.204 216 V HA 0.615 4.734 4.120 -0.000 0.000 0.316 216 V C -0.036 175.954 176.094 -0.173 0.000 1.160 216 V CA -0.961 61.320 62.300 -0.032 0.000 1.044 216 V CB 0.992 32.716 31.823 -0.164 0.000 1.136 216 V HN 0.413 nan 8.190 nan 0.000 0.455 217 L N 0.526 121.619 121.223 -0.216 0.000 2.360 217 L HA 0.581 4.921 4.340 -0.000 0.000 0.271 217 L C -1.059 175.610 176.870 -0.335 0.000 1.057 217 L CA -0.439 54.321 54.840 -0.134 0.000 0.803 217 L CB 1.165 43.207 42.059 -0.029 0.000 1.207 217 L HN 0.656 nan 8.230 nan 0.000 0.445 218 Y N 0.412 120.733 120.300 0.036 0.000 2.485 218 Y HA 0.743 5.294 4.550 0.002 0.000 0.345 218 Y C 0.116 176.040 175.900 0.039 0.000 0.998 218 Y CA -0.702 57.419 58.100 0.035 0.000 1.059 218 Y CB 2.185 40.663 38.460 0.031 0.000 1.234 218 Y HN 0.608 nan 8.280 nan 0.000 0.461 219 A N 1.183 124.118 122.820 0.192 0.000 2.556 219 A HA 0.861 5.181 4.320 -0.000 0.000 0.294 219 A C 0.122 177.790 177.584 0.139 0.000 1.091 219 A CA -0.231 51.891 52.037 0.142 0.000 0.704 219 A CB 1.063 20.141 19.000 0.129 0.000 1.300 219 A HN 1.523 nan 8.150 nan 0.000 0.406 220 G N -0.068 108.798 108.800 0.110 0.000 2.562 220 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.250 220 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.250 220 G C 0.072 175.041 174.900 0.115 0.000 1.269 220 G CA 0.519 45.677 45.100 0.096 0.000 0.919 220 G HN 2.018 nan 8.290 nan 0.000 0.574 221 H N 1.834 120.894 119.070 -0.017 0.000 2.852 221 H HA 0.344 4.901 4.556 0.001 0.000 0.362 221 H C 1.834 177.189 175.328 0.046 0.000 1.122 221 H CA 0.944 56.981 56.048 -0.019 0.000 1.419 221 H CB 0.585 30.286 29.762 -0.103 0.000 1.401 221 H HN 0.670 nan 8.280 nan 0.000 0.609 222 N N 0.980 119.445 118.700 -0.391 0.000 2.276 222 N HA 0.012 4.752 4.740 -0.000 0.000 0.212 222 N C -1.194 174.292 175.510 -0.040 0.000 1.127 222 N CA 0.107 53.067 53.050 -0.149 0.000 0.834 222 N CB 0.208 38.583 38.487 -0.187 0.000 1.014 222 N HN 0.389 nan 8.380 nan 0.000 0.491 223 S N -2.082 113.594 115.700 -0.040 0.000 2.550 223 S HA 0.445 4.914 4.470 -0.000 0.000 0.270 223 S C 0.317 174.963 174.600 0.077 0.000 1.145 223 S CA -0.299 57.915 58.200 0.024 0.000 0.852 223 S CB 1.375 64.615 63.200 0.067 0.000 1.119 223 S HN 0.143 nan 8.310 nan 0.000 0.465 224 T N -3.079 111.420 114.554 -0.091 0.000 2.971 224 T HA 0.242 4.591 4.350 -0.000 0.000 0.252 224 T C -0.197 174.449 174.700 -0.091 0.000 1.022 224 T CA -0.058 62.018 62.100 -0.040 0.000 0.980 224 T CB -0.150 68.616 68.868 -0.170 0.000 1.044 224 T HN 0.700 nan 8.240 nan 0.000 0.501 225 W N 2.580 123.684 121.300 -0.328 0.000 2.453 225 W HA 0.620 5.278 4.660 -0.003 0.000 0.310 225 W C -2.088 174.255 176.519 -0.293 0.000 1.000 225 W CA -1.053 55.991 57.345 -0.501 0.000 1.367 225 W CB 1.305 30.384 29.460 -0.635 0.000 1.269 225 W HN -0.021 nan 8.180 nan 0.000 0.418 226 D N 7.507 127.472 120.400 -0.725 0.000 2.389 226 D HA 0.366 5.005 4.640 -0.000 0.000 0.256 226 D C -1.939 174.000 176.300 -0.602 0.000 1.239 226 D CA -2.338 51.373 54.000 -0.482 0.000 0.925 226 D CB 2.354 43.108 40.800 -0.077 0.000 1.145 226 D HN 0.060 nan 8.370 nan 0.000 0.542 227 P HA -0.084 nan 4.420 nan 0.000 0.222 227 P C 1.036 178.199 177.300 -0.229 0.000 1.147 227 P CA 1.010 63.823 63.100 -0.478 0.000 0.790 227 P CB 0.385 31.839 31.700 -0.410 0.000 0.780 228 Q N -0.644 119.060 119.800 -0.161 0.000 2.083 228 Q HA -0.060 4.280 4.340 -0.000 0.000 0.198 228 Q C 2.030 178.005 176.000 -0.042 0.000 0.969 228 Q CA 1.925 57.688 55.803 -0.067 0.000 0.838 228 Q CB -0.330 28.396 28.738 -0.020 0.000 0.900 228 Q HN 0.342 nan 8.270 nan 0.000 0.436 229 S N -0.635 115.044 115.700 -0.035 0.000 2.505 229 S HA 0.067 4.536 4.470 -0.000 0.000 0.216 229 S C 0.618 175.215 174.600 -0.005 0.000 1.018 229 S CA -0.482 57.718 58.200 -0.001 0.000 0.911 229 S CB 0.164 63.374 63.200 0.017 0.000 0.818 229 S HN 0.109 nan 8.310 nan 0.000 0.497 230 N N 2.555 121.178 118.700 -0.128 0.000 2.414 230 N HA 0.187 4.927 4.740 -0.000 0.000 0.256 230 N C 1.160 176.589 175.510 -0.135 0.000 1.029 230 N CA 0.594 53.522 53.050 -0.202 0.000 0.948 230 N CB 1.785 39.935 38.487 -0.562 0.000 1.102 230 N HN 0.396 nan 8.380 nan 0.000 0.496 231 S N 4.387 120.076 115.700 -0.018 0.000 2.383 231 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 231 S C 1.935 176.624 174.600 0.148 0.000 1.030 231 S CA 0.785 59.046 58.200 0.101 0.000 1.002 231 S CB -0.300 63.001 63.200 0.169 0.000 0.829 231 S HN 0.653 nan 8.310 nan 0.000 0.467 232 I N 2.284 122.842 120.570 -0.019 0.000 2.202 232 I HA -0.083 4.086 4.170 -0.000 0.000 0.242 232 I C 3.118 179.119 176.117 -0.193 0.000 1.091 232 I CA 1.109 62.294 61.300 -0.191 0.000 1.368 232 I CB -0.724 37.025 38.000 -0.418 0.000 1.058 232 I HN 0.423 nan 8.210 nan 0.000 0.410 233 A N 0.558 123.191 122.820 -0.312 0.000 1.972 233 A HA -0.244 4.075 4.320 -0.000 0.000 0.219 233 A C 2.367 179.837 177.584 -0.190 0.000 1.169 233 A CA 1.692 53.507 52.037 -0.371 0.000 0.635 233 A CB -0.494 17.957 19.000 -0.913 0.000 0.810 233 A HN 0.318 nan 8.150 nan 0.000 0.446 234 K N -1.653 118.672 120.400 -0.125 0.000 1.985 234 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 234 K C 1.897 178.526 176.600 0.048 0.000 1.047 234 K CA 1.821 58.085 56.287 -0.038 0.000 0.932 234 K CB -0.441 32.061 32.500 0.003 0.000 0.716 234 K HN 0.496 nan 8.250 nan 0.000 0.439 235 Y N 2.111 122.423 120.300 0.021 0.000 2.062 235 Y HA -0.366 4.184 4.550 -0.000 0.000 0.276 235 Y C 1.970 177.872 175.900 0.003 0.000 1.189 235 Y CA 2.277 60.400 58.100 0.039 0.000 1.130 235 Y CB -0.256 38.325 38.460 0.202 0.000 0.959 235 Y HN 0.265 nan 8.280 nan 0.000 0.499 236 N N -1.374 117.464 118.700 0.231 0.000 2.244 236 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 236 N C -0.662 174.626 175.510 -0.371 0.000 1.016 236 N CA 1.380 54.450 53.050 0.032 0.000 0.866 236 N CB -0.146 38.436 38.487 0.157 0.000 0.980 236 N HN 0.392 nan 8.380 nan 0.000 0.430 237 Y N -1.265 119.071 120.300 0.060 0.000 2.520 237 Y HA 0.304 4.854 4.550 0.000 0.000 0.339 237 Y C -1.925 173.959 175.900 -0.027 0.000 1.113 237 Y CA -1.576 56.555 58.100 0.052 0.000 1.255 237 Y CB 1.952 40.518 38.460 0.177 0.000 1.099 237 Y HN -0.050 nan 8.280 nan 0.000 0.628 238 P HA -0.186 nan 4.420 nan 0.000 0.218 238 P C 0.935 178.250 177.300 0.026 0.000 1.148 238 P CA 1.990 65.091 63.100 0.001 0.000 0.822 238 P CB 0.292 31.969 31.700 -0.038 0.000 0.784 239 N N -0.881 117.862 118.700 0.072 0.000 2.250 239 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 239 N C 1.261 176.817 175.510 0.077 0.000 1.017 239 N CA 0.339 53.431 53.050 0.070 0.000 0.866 239 N CB -1.142 37.396 38.487 0.085 0.000 0.985 239 N HN -0.080 nan 8.380 nan 0.000 0.429 240 G N 1.100 109.980 108.800 0.134 0.000 2.469 240 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.229 240 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.229 240 G C -0.531 174.405 174.900 0.060 0.000 1.222 240 G CA -0.164 45.011 45.100 0.125 0.000 0.861 240 G HN 0.528 nan 8.290 nan 0.000 0.538 241 K N 3.081 123.546 120.400 0.107 0.000 2.234 241 K HA 0.368 4.688 4.320 -0.000 0.000 0.282 241 K C -2.269 174.411 176.600 0.132 0.000 1.039 241 K CA -1.525 54.811 56.287 0.081 0.000 0.928 241 K CB 0.953 33.494 32.500 0.068 0.000 1.039 241 K HN 0.159 nan 8.250 nan 0.000 0.470 242 P HA 0.040 nan 4.420 nan 0.000 0.268 242 P C -1.330 176.049 177.300 0.132 0.000 1.205 242 P CA 0.103 63.240 63.100 0.062 0.000 0.771 242 P CB 0.689 32.396 31.700 0.011 0.000 0.858 243 E N 0.324 120.639 120.200 0.191 0.000 2.367 243 E HA 0.282 4.632 4.350 -0.000 0.000 0.273 243 E C -0.962 175.718 176.600 0.133 0.000 0.903 243 E CA -0.667 55.829 56.400 0.160 0.000 0.764 243 E CB 1.558 31.350 29.700 0.154 0.000 1.252 243 E HN 0.489 nan 8.360 nan 0.000 0.446 244 H N 3.011 122.105 119.070 0.039 0.000 2.690 244 H HA 0.278 4.834 4.556 -0.001 0.000 0.280 244 H C -0.155 175.149 175.328 -0.041 0.000 1.138 244 H CA -0.001 56.028 56.048 -0.032 0.000 1.241 244 H CB 0.246 29.958 29.762 -0.083 0.000 1.394 244 H HN 0.506 nan 8.280 nan 0.000 0.489 245 L N 2.796 124.020 121.223 0.001 0.000 2.672 245 L HA 0.221 4.561 4.340 -0.000 0.000 0.236 245 L C -0.206 176.682 176.870 0.031 0.000 1.092 245 L CA 0.074 54.992 54.840 0.131 0.000 0.887 245 L CB 0.521 42.691 42.059 0.185 0.000 1.168 245 L HN 0.350 nan 8.230 nan 0.000 0.502 246 D N -0.433 119.844 120.400 -0.204 0.000 2.256 246 D HA 0.537 5.177 4.640 -0.000 0.000 0.240 246 D C -1.083 175.025 176.300 -0.321 0.000 1.062 246 D CA 0.012 53.945 54.000 -0.113 0.000 0.832 246 D CB 1.198 41.990 40.800 -0.013 0.000 1.135 246 D HN -0.111 nan 8.370 nan 0.000 0.484 247 Y N 0.428 120.758 120.300 0.049 0.000 2.644 247 Y HA 0.632 5.181 4.550 -0.002 0.000 0.338 247 Y C -0.532 175.183 175.900 -0.309 0.000 1.119 247 Y CA -1.248 56.748 58.100 -0.175 0.000 1.060 247 Y CB 1.729 39.916 38.460 -0.455 0.000 1.294 247 Y HN 0.146 nan 8.280 nan 0.000 0.472 248 I N 2.037 122.422 120.570 -0.308 0.000 2.500 248 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 248 I C -1.483 174.455 176.117 -0.299 0.000 1.063 248 I CA -0.226 60.951 61.300 -0.205 0.000 1.062 248 I CB 1.138 39.100 38.000 -0.064 0.000 1.223 248 I HN 0.363 nan 8.210 nan 0.000 0.435 249 F N 2.480 122.512 119.950 0.138 0.000 2.661 249 F HA 0.729 5.255 4.527 -0.001 0.000 0.347 249 F C 0.512 176.336 175.800 0.039 0.000 1.086 249 F CA -0.821 57.216 58.000 0.063 0.000 1.016 249 F CB 1.938 40.936 39.000 -0.002 0.000 1.368 249 F HN 0.297 nan 8.300 nan 0.000 0.505 250 T N -2.251 112.408 114.554 0.174 0.000 2.861 250 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 250 T C -1.051 173.642 174.700 -0.012 0.000 1.003 250 T CA -0.914 61.162 62.100 -0.039 0.000 0.977 250 T CB 1.523 70.244 68.868 -0.245 0.000 0.996 250 T HN 0.523 nan 8.240 nan 0.000 0.448 251 D N 1.909 122.295 120.400 -0.023 0.000 2.533 251 D HA 0.045 4.684 4.640 -0.000 0.000 0.236 251 D C 1.591 177.904 176.300 0.022 0.000 1.137 251 D CA -0.000 54.002 54.000 0.003 0.000 0.867 251 D CB 0.951 41.772 40.800 0.034 0.000 1.170 251 D HN 0.699 nan 8.370 nan 0.000 0.474 252 K N 2.347 122.740 120.400 -0.013 0.000 2.211 252 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 252 K C 0.136 176.717 176.600 -0.032 0.000 1.050 252 K CA 0.865 57.134 56.287 -0.031 0.000 0.945 252 K CB 0.188 32.652 32.500 -0.061 0.000 0.732 252 K HN 0.367 nan 8.250 nan 0.000 0.451 253 D N 0.778 121.162 120.400 -0.027 0.000 2.352 253 D HA 0.098 4.738 4.640 -0.000 0.000 0.236 253 D C -0.456 175.635 176.300 -0.349 0.000 1.148 253 D CA 0.308 54.217 54.000 -0.151 0.000 0.844 253 D CB 0.081 40.778 40.800 -0.172 0.000 0.933 253 D HN 0.337 nan 8.370 nan 0.000 0.507 254 H N -0.624 118.404 119.070 -0.071 0.000 2.949 254 H HA 0.218 4.774 4.556 -0.001 0.000 0.356 254 H C -0.204 175.083 175.328 -0.068 0.000 1.212 254 H CA -0.899 55.107 56.048 -0.071 0.000 1.136 254 H CB 1.420 31.131 29.762 -0.085 0.000 1.869 254 H HN -0.296 nan 8.280 nan 0.000 0.556 255 K N 2.259 122.708 120.400 0.083 0.000 2.405 255 K HA -0.071 4.249 4.320 -0.000 0.000 0.276 255 K C -0.517 176.074 176.600 -0.015 0.000 1.099 255 K CA -0.116 56.184 56.287 0.021 0.000 1.120 255 K CB 0.250 32.769 32.500 0.030 0.000 0.877 255 K HN 0.384 nan 8.250 nan 0.000 0.472 256 Q N 4.259 124.047 119.800 -0.019 0.000 2.314 256 Q HA 0.188 4.528 4.340 -0.000 0.000 0.258 256 Q C -2.112 173.875 176.000 -0.020 0.000 0.954 256 Q CA -1.841 53.943 55.803 -0.032 0.000 0.890 256 Q CB 0.670 29.397 28.738 -0.018 0.000 1.210 256 Q HN 0.522 nan 8.270 nan 0.000 0.410 257 P HA 0.090 nan 4.420 nan 0.000 0.272 257 P C 0.411 177.730 177.300 0.031 0.000 1.230 257 P CA -0.304 62.809 63.100 0.022 0.000 0.788 257 P CB 0.838 32.573 31.700 0.059 0.000 0.949 258 K N 0.260 120.687 120.400 0.046 0.000 2.001 258 K HA -0.215 4.105 4.320 -0.000 0.000 0.223 258 K C 0.762 177.386 176.600 0.040 0.000 1.055 258 K CA 1.853 58.165 56.287 0.042 0.000 0.965 258 K CB -0.204 32.326 32.500 0.051 0.000 0.730 258 K HN 0.379 nan 8.250 nan 0.000 0.449 259 Q N 0.093 119.924 119.800 0.052 0.000 3.258 259 Q HA 0.232 4.572 4.340 -0.000 0.000 0.214 259 Q C -1.927 174.095 176.000 0.036 0.000 0.873 259 Q CA -0.170 55.658 55.803 0.042 0.000 0.752 259 Q CB 0.775 29.542 28.738 0.048 0.000 1.396 259 Q HN 0.123 nan 8.270 nan 0.000 0.463 260 L N 2.849 124.084 121.223 0.020 0.000 2.499 260 L HA 0.447 4.787 4.340 -0.000 0.000 0.273 260 L C -1.107 175.700 176.870 -0.105 0.000 1.195 260 L CA 0.513 55.348 54.840 -0.008 0.000 0.882 260 L CB 0.825 42.901 42.059 0.028 0.000 1.133 260 L HN 0.439 nan 8.230 nan 0.000 0.483 261 V N 4.712 124.489 119.914 -0.229 0.000 2.680 261 V HA 0.504 4.624 4.120 -0.000 0.000 0.309 261 V C -0.563 175.246 176.094 -0.474 0.000 1.052 261 V CA -0.885 61.193 62.300 -0.370 0.000 0.908 261 V CB 2.152 33.714 31.823 -0.435 0.000 1.001 261 V HN 0.764 nan 8.190 nan 0.000 0.431 262 N N 2.813 121.272 118.700 -0.402 0.000 2.476 262 N HA 0.334 5.073 4.740 -0.000 0.000 0.257 262 N C -0.711 174.729 175.510 -0.116 0.000 0.970 262 N CA -0.354 52.536 53.050 -0.267 0.000 0.938 262 N CB 1.722 40.097 38.487 -0.187 0.000 1.144 262 N HN 0.787 nan 8.380 nan 0.000 0.500 263 E N 2.066 122.198 120.200 -0.113 0.000 2.134 263 E HA 0.296 4.646 4.350 -0.000 0.000 0.278 263 E C -0.898 175.723 176.600 0.036 0.000 0.959 263 E CA -0.651 55.766 56.400 0.027 0.000 0.783 263 E CB 0.977 30.752 29.700 0.126 0.000 1.095 263 E HN 0.161 nan 8.360 nan 0.000 0.399 264 V N 5.689 125.642 119.914 0.065 0.000 2.389 264 V HA 0.098 4.218 4.120 -0.000 0.000 0.264 264 V C 0.044 176.103 176.094 -0.060 0.000 1.049 264 V CA -0.514 61.792 62.300 0.009 0.000 0.932 264 V CB 0.977 32.826 31.823 0.044 0.000 1.011 264 V HN 0.478 nan 8.190 nan 0.000 0.475 265 V N 5.040 124.875 119.914 -0.132 0.000 2.498 265 V HA 0.252 4.372 4.120 -0.000 0.000 0.279 265 V C 1.120 176.990 176.094 -0.373 0.000 1.048 265 V CA 0.079 62.267 62.300 -0.187 0.000 0.967 265 V CB 1.412 33.138 31.823 -0.161 0.000 0.988 265 V HN 0.999 nan 8.190 nan 0.000 0.473 266 T N 0.017 114.327 114.554 -0.406 0.000 3.248 266 T HA 0.215 4.565 4.350 -0.000 0.000 0.271 266 T C 0.324 174.868 174.700 -0.260 0.000 1.005 266 T CA -0.378 61.324 62.100 -0.664 0.000 0.902 266 T CB -0.211 68.153 68.868 -0.841 0.000 1.102 266 T HN 0.713 nan 8.240 nan 0.000 0.548 267 E N 1.886 122.056 120.200 -0.049 0.000 2.502 267 E HA 0.033 4.383 4.350 -0.000 0.000 0.261 267 E C -0.572 176.153 176.600 0.208 0.000 0.974 267 E CA 0.358 56.850 56.400 0.153 0.000 0.936 267 E CB 0.453 30.360 29.700 0.346 0.000 0.926 267 E HN 0.397 nan 8.360 nan 0.000 0.459 268 K N 5.462 125.906 120.400 0.073 0.000 2.270 268 K HA 0.420 4.740 4.320 -0.000 0.000 0.255 268 K C -2.299 174.201 176.600 -0.166 0.000 0.936 268 K CA -1.932 54.292 56.287 -0.104 0.000 0.809 268 K CB 1.857 34.328 32.500 -0.048 0.000 1.131 268 K HN 0.459 nan 8.250 nan 0.000 0.427 269 P HA 0.159 nan 4.420 nan 0.000 0.278 269 P C -1.006 176.282 177.300 -0.019 0.000 1.266 269 P CA -0.623 62.357 63.100 -0.200 0.000 0.807 269 P CB 0.681 32.169 31.700 -0.353 0.000 1.094 270 K N 1.152 121.591 120.400 0.064 0.000 2.524 270 K HA 0.085 4.404 4.320 -0.000 0.000 0.279 270 K C -1.952 174.715 176.600 0.111 0.000 0.993 270 K CA -0.720 55.614 56.287 0.078 0.000 1.030 270 K CB -0.967 31.590 32.500 0.095 0.000 0.891 270 K HN 0.377 nan 8.250 nan 0.000 0.488 271 P HA -0.089 nan 4.420 nan 0.000 0.265 271 P C -0.884 176.489 177.300 0.121 0.000 1.187 271 P CA 0.238 63.345 63.100 0.011 0.000 0.766 271 P CB 0.306 31.967 31.700 -0.064 0.000 0.820 272 W N 2.047 123.377 121.300 0.049 0.000 2.902 272 W HA 0.604 5.263 4.660 -0.001 0.000 0.346 272 W C -0.853 175.695 176.519 0.048 0.000 1.139 272 W CA -0.868 56.520 57.345 0.071 0.000 1.139 272 W CB 1.140 30.666 29.460 0.110 0.000 1.439 272 W HN 0.329 nan 8.180 nan 0.000 0.558 273 D N -0.083 120.490 120.400 0.288 0.000 2.566 273 D HA 0.616 5.256 4.640 -0.000 0.000 0.254 273 D C -1.441 174.983 176.300 0.208 0.000 1.090 273 D CA -0.908 53.070 54.000 -0.036 0.000 1.034 273 D CB 2.125 42.817 40.800 -0.179 0.000 1.434 273 D HN 0.408 nan 8.370 nan 0.000 0.509 274 V N -0.047 119.819 119.914 -0.080 0.000 2.752 274 V HA 0.367 4.487 4.120 -0.000 0.000 0.302 274 V C -2.023 174.017 176.094 -0.089 0.000 1.133 274 V CA -0.713 61.629 62.300 0.070 0.000 0.919 274 V CB 1.338 33.297 31.823 0.227 0.000 1.026 274 V HN 0.564 nan 8.190 nan 0.000 0.429 275 Y N 5.857 126.244 120.300 0.146 0.000 2.600 275 Y HA 0.709 5.259 4.550 0.000 0.000 0.351 275 Y C 0.953 176.806 175.900 -0.078 0.000 1.042 275 Y CA 0.659 58.827 58.100 0.113 0.000 1.333 275 Y CB 1.002 39.531 38.460 0.114 0.000 1.172 275 Y HN 0.914 nan 8.280 nan 0.000 0.517 276 A N 1.970 124.668 122.820 -0.202 0.000 2.287 276 A HA 0.632 4.952 4.320 -0.000 0.000 0.273 276 A C 1.471 178.913 177.584 -0.236 0.000 1.091 276 A CA 0.053 51.846 52.037 -0.408 0.000 0.817 276 A CB 0.349 18.668 19.000 -1.135 0.000 1.069 276 A HN 0.834 nan 8.150 nan 0.000 0.492 277 A N 0.554 123.275 122.820 -0.166 0.000 1.892 277 A HA 0.043 4.362 4.320 -0.000 0.000 0.218 277 A C 2.179 179.750 177.584 -0.022 0.000 1.188 277 A CA 2.751 54.752 52.037 -0.060 0.000 0.631 277 A CB -0.979 18.002 19.000 -0.033 0.000 0.822 277 A HN 1.738 nan 8.150 nan 0.000 0.447 278 A N -2.523 120.284 122.820 -0.023 0.000 2.132 278 A HA 0.467 4.787 4.320 -0.000 0.000 0.213 278 A C 0.618 178.364 177.584 0.270 0.000 1.154 278 A CA 1.054 53.179 52.037 0.147 0.000 0.753 278 A CB -0.148 19.011 19.000 0.264 0.000 0.826 278 A HN 1.177 nan 8.150 nan 0.000 0.469 279 Y N -5.153 115.220 120.300 0.122 0.000 2.818 279 Y HA 0.603 5.153 4.550 0.000 0.000 0.341 279 Y C -1.247 174.770 175.900 0.194 0.000 1.283 279 Y CA -2.356 55.839 58.100 0.159 0.000 1.075 279 Y CB 0.491 39.048 38.460 0.161 0.000 1.370 279 Y HN 0.060 nan 8.280 nan 0.000 0.448 280 Y N 1.455 121.903 120.300 0.248 0.000 2.361 280 Y HA 0.718 5.268 4.550 0.000 0.000 0.337 280 Y C -2.121 173.855 175.900 0.127 0.000 0.965 280 Y CA -1.615 56.473 58.100 -0.019 0.000 1.091 280 Y CB 1.455 39.785 38.460 -0.217 0.000 1.182 280 Y HN 0.764 nan 8.280 nan 0.000 0.450 281 Y N 3.931 123.811 120.300 -0.701 0.000 2.581 281 Y HA 0.743 5.293 4.550 -0.001 0.000 0.345 281 Y C -1.403 173.847 175.900 -1.083 0.000 1.036 281 Y CA -0.969 56.687 58.100 -0.741 0.000 1.042 281 Y CB 2.181 40.360 38.460 -0.468 0.000 1.289 281 Y HN 0.435 nan 8.280 nan 0.000 0.471 282 V N 3.880 123.135 119.914 -1.098 0.000 2.604 282 V HA 0.504 4.624 4.120 -0.000 0.000 0.305 282 V C -1.378 174.063 176.094 -1.088 0.000 1.043 282 V CA -1.024 60.715 62.300 -0.935 0.000 0.888 282 V CB 1.386 32.836 31.823 -0.623 0.000 0.995 282 V HN 0.643 nan 8.190 nan 0.000 0.429 283 Y N 2.223 122.031 120.300 -0.821 0.000 2.634 283 Y HA 0.574 5.124 4.550 -0.001 0.000 0.340 283 Y C 0.491 175.997 175.900 -0.656 0.000 1.058 283 Y CA -1.193 56.484 58.100 -0.705 0.000 1.081 283 Y CB 1.873 39.854 38.460 -0.798 0.000 1.295 283 Y HN 0.666 nan 8.280 nan 0.000 0.487 284 N N -0.374 118.264 118.700 -0.103 0.000 2.598 284 N HA 0.179 4.919 4.740 -0.000 0.000 0.295 284 N C -1.566 173.962 175.510 0.031 0.000 1.729 284 N CA -0.220 52.811 53.050 -0.031 0.000 0.877 284 N CB 0.413 38.868 38.487 -0.054 0.000 1.405 284 N HN 0.616 nan 8.380 nan 0.000 0.491 285 D N -0.459 120.046 120.400 0.176 0.000 2.523 285 D HA 0.312 4.952 4.640 -0.000 0.000 0.236 285 D C 0.112 176.526 176.300 0.189 0.000 1.094 285 D CA -0.470 53.587 54.000 0.094 0.000 0.942 285 D CB 1.441 42.306 40.800 0.109 0.000 1.447 285 D HN -0.122 nan 8.370 nan 0.000 0.479 286 F N 0.420 120.557 119.950 0.312 0.000 2.416 286 F HA 0.060 4.586 4.527 -0.001 0.000 0.296 286 F C 1.421 177.328 175.800 0.178 0.000 1.099 286 F CA 0.327 58.490 58.000 0.272 0.000 1.427 286 F CB 0.406 39.641 39.000 0.392 0.000 1.079 286 F HN 0.142 nan 8.300 nan 0.000 0.536 287 S N -0.899 114.994 115.700 0.322 0.000 2.627 287 S HA 0.139 4.609 4.470 -0.000 0.000 0.268 287 S C -0.163 174.399 174.600 -0.062 0.000 1.130 287 S CA -0.353 57.921 58.200 0.124 0.000 0.819 287 S CB 0.579 63.816 63.200 0.063 0.000 1.100 287 S HN 0.197 nan 8.310 nan 0.000 0.465 288 D N 0.577 120.788 120.400 -0.315 0.000 2.347 288 D HA 0.038 4.678 4.640 -0.000 0.000 0.215 288 D C 0.288 176.421 176.300 -0.278 0.000 0.976 288 D CA 0.946 54.695 54.000 -0.419 0.000 0.884 288 D CB -0.382 40.025 40.800 -0.656 0.000 0.915 288 D HN 0.542 nan 8.370 nan 0.000 0.526 289 H N -1.161 117.822 119.070 -0.146 0.000 2.533 289 H HA 0.397 4.953 4.556 0.000 0.000 0.343 289 H C -0.887 174.453 175.328 0.021 0.000 1.160 289 H CA -0.544 55.475 56.048 -0.048 0.000 1.218 289 H CB 0.874 30.675 29.762 0.064 0.000 1.566 289 H HN -0.146 nan 8.280 nan 0.000 0.522 290 Y N 2.278 122.665 120.300 0.144 0.000 2.334 290 Y HA 0.263 4.812 4.550 -0.001 0.000 0.328 290 Y C -2.042 173.750 175.900 -0.180 0.000 1.130 290 Y CA -2.983 55.092 58.100 -0.043 0.000 1.163 290 Y CB 0.794 39.187 38.460 -0.111 0.000 1.207 290 Y HN 0.519 nan 8.280 nan 0.000 0.471 291 P HA 0.296 nan 4.420 nan 0.000 0.277 291 P C -0.659 176.478 177.300 -0.272 0.000 1.240 291 P CA -0.207 62.518 63.100 -0.624 0.000 0.798 291 P CB 1.332 32.233 31.700 -1.332 0.000 0.979 292 I N -1.899 118.583 120.570 -0.147 0.000 2.648 292 I HA 0.623 4.793 4.170 -0.000 0.000 0.304 292 I C -0.448 175.630 176.117 -0.065 0.000 1.009 292 I CA -1.227 60.020 61.300 -0.088 0.000 1.114 292 I CB 2.359 40.323 38.000 -0.060 0.000 1.293 292 I HN 0.086 nan 8.210 nan 0.000 0.449 293 K N 3.412 123.793 120.400 -0.032 0.000 2.270 293 K HA 0.803 5.123 4.320 -0.000 0.000 0.255 293 K C -1.071 175.466 176.600 -0.104 0.000 0.936 293 K CA -0.826 55.469 56.287 0.013 0.000 0.809 293 K CB 2.332 34.933 32.500 0.167 0.000 1.131 293 K HN 0.847 nan 8.250 nan 0.000 0.427 294 A N 2.907 125.662 122.820 -0.109 0.000 2.355 294 A HA 0.765 5.085 4.320 -0.000 0.000 0.317 294 A C -1.546 175.971 177.584 -0.112 0.000 1.094 294 A CA -0.651 51.242 52.037 -0.240 0.000 0.764 294 A CB 0.467 19.383 19.000 -0.140 0.000 1.230 294 A HN 0.757 nan 8.150 nan 0.000 0.448 295 Y N -1.201 119.108 120.300 0.016 0.000 2.592 295 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 295 Y C -0.412 175.519 175.900 0.052 0.000 1.136 295 Y CA -1.102 57.017 58.100 0.031 0.000 1.042 295 Y CB 1.069 39.540 38.460 0.018 0.000 1.325 295 Y HN 0.385 nan 8.280 nan 0.000 0.457 296 S N 2.328 118.190 115.700 0.270 0.000 2.466 296 S HA 0.350 4.820 4.470 -0.000 0.000 0.313 296 S C -0.210 174.508 174.600 0.196 0.000 1.078 296 S CA -0.999 57.312 58.200 0.184 0.000 1.115 296 S CB 0.530 63.815 63.200 0.143 0.000 1.006 296 S HN 0.594 nan 8.310 nan 0.000 0.487 297 K N 0.000 120.530 120.400 0.217 0.000 2.780 297 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 297 K CA 0.000 56.396 56.287 0.182 0.000 0.838 297 K CB 0.000 32.623 32.500 0.204 0.000 1.064 297 K HN 0.000 nan 8.250 nan 0.000 0.543