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 2awi_1_G DATA FIRST_RESID 4 DATA SEQUENCE IGSVLKQIRQ ELNYHQIDLY SGIXSKSVYI KVEADSRPIS VEELSKFSER DATA SEQUENCE LGVNFFEILN RAGXNXXSVN ETGKEKLLIS KIFTNPDLFD KNFQRIEPKR DATA SEQUENCE LTSLQYFSIY LGYISIAHHY NIEVPTFNKT ITSDLKHLYD KRTTFFGIDC DATA SEQUENCE EIVSNLLNVL PYEEVSSIIK PXYPIVDSFG KDYDLTIQTV LKNALTISIX DATA SEQUENCE NRNLKEAQYY INQFEHLKTI KNISINGYYD LEINYLKQIY QFLTDKNIDS DATA SEQUENCE YLNAVNIINI FKIIGKEDIH RSLVEELTKI SAKEKFTPPK EVTMYYEN 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.119 176.117 0.003 0.000 1.063 4 I CA 0.000 61.304 61.300 0.007 0.000 1.566 4 I CB 0.000 38.007 38.000 0.012 0.000 1.214 5 G N 0.981 109.768 108.800 -0.022 0.000 2.448 5 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.218 5 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.218 5 G C 1.461 176.317 174.900 -0.073 0.000 1.135 5 G CA 1.357 46.414 45.100 -0.073 0.000 0.784 5 G HN 0.519 nan 8.290 nan 0.000 0.543 6 S N 0.175 115.850 115.700 -0.042 0.000 2.461 6 S HA 0.005 4.474 4.470 -0.001 0.000 0.228 6 S C 2.181 176.775 174.600 -0.010 0.000 1.005 6 S CA 0.948 59.131 58.200 -0.029 0.000 0.942 6 S CB -0.023 63.165 63.200 -0.020 0.000 0.776 6 S HN 0.091 nan 8.310 nan 0.000 0.514 7 V N 2.341 122.254 119.914 -0.001 0.000 2.323 7 V HA -0.046 4.074 4.120 -0.001 0.000 0.244 7 V C 2.499 178.610 176.094 0.028 0.000 1.041 7 V CA 1.415 63.724 62.300 0.016 0.000 1.025 7 V CB -0.914 30.922 31.823 0.022 0.000 0.656 7 V HN 0.438 nan 8.190 nan 0.000 0.451 8 L N 0.039 121.277 121.223 0.025 0.000 2.079 8 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 8 L C 2.594 179.489 176.870 0.042 0.000 1.081 8 L CA 2.000 56.863 54.840 0.039 0.000 0.752 8 L CB -0.640 41.412 42.059 -0.011 0.000 0.896 8 L HN 0.346 nan 8.230 nan 0.000 0.433 9 K N -0.120 120.288 120.400 0.014 0.000 2.025 9 K HA -0.231 4.089 4.320 -0.001 0.000 0.207 9 K C 2.261 178.883 176.600 0.035 0.000 1.049 9 K CA 1.257 57.562 56.287 0.030 0.000 0.933 9 K CB -0.087 32.415 32.500 0.003 0.000 0.714 9 K HN 0.226 nan 8.250 nan 0.000 0.438 10 Q N 0.982 120.796 119.800 0.023 0.000 2.030 10 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 10 Q C 2.068 178.083 176.000 0.024 0.000 0.986 10 Q CA 2.016 57.831 55.803 0.020 0.000 0.843 10 Q CB -0.194 28.553 28.738 0.015 0.000 0.904 10 Q HN 0.439 nan 8.270 nan 0.000 0.420 11 I N 0.272 120.866 120.570 0.040 0.000 2.142 11 I HA -0.291 3.878 4.170 -0.001 0.000 0.240 11 I C 2.888 179.040 176.117 0.058 0.000 1.078 11 I CA 1.404 62.734 61.300 0.050 0.000 1.343 11 I CB -0.481 37.567 38.000 0.080 0.000 1.046 11 I HN 0.244 nan 8.210 nan 0.000 0.405 12 R N 1.035 121.591 120.500 0.094 0.000 2.096 12 R HA -0.247 4.093 4.340 -0.001 0.000 0.240 12 R C 2.259 178.585 176.300 0.043 0.000 1.139 12 R CA 1.927 58.105 56.100 0.131 0.000 0.952 12 R CB -0.159 30.228 30.300 0.145 0.000 0.854 12 R HN 0.475 nan 8.270 nan 0.000 0.436 13 Q N -0.627 119.184 119.800 0.019 0.000 2.245 13 Q HA -0.158 4.181 4.340 -0.001 0.000 0.201 13 Q C 1.845 177.811 176.000 -0.057 0.000 0.955 13 Q CA 1.208 57.000 55.803 -0.020 0.000 0.870 13 Q CB 0.073 28.814 28.738 0.005 0.000 0.945 13 Q HN 0.300 nan 8.270 nan 0.000 0.461 14 E N 1.434 121.606 120.200 -0.047 0.000 2.106 14 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 14 E C 1.524 178.052 176.600 -0.120 0.000 0.984 14 E CA 1.011 57.374 56.400 -0.062 0.000 0.806 14 E CB -0.105 29.574 29.700 -0.035 0.000 0.750 14 E HN 0.313 nan 8.360 nan 0.000 0.458 15 L N -0.053 121.064 121.223 -0.177 0.000 2.554 15 L HA 0.153 4.492 4.340 -0.001 0.000 0.226 15 L C -0.045 176.518 176.870 -0.512 0.000 1.137 15 L CA 0.462 55.087 54.840 -0.358 0.000 0.863 15 L CB -0.491 41.289 42.059 -0.466 0.000 0.985 15 L HN 0.117 nan 8.230 nan 0.000 0.451 16 N N -2.419 116.078 118.700 -0.338 0.000 2.818 16 N HA -0.206 4.533 4.740 -0.001 0.000 0.250 16 N C -0.832 174.467 175.510 -0.352 0.000 1.108 16 N CA 0.526 53.389 53.050 -0.312 0.000 0.745 16 N CB -1.725 36.608 38.487 -0.258 0.000 1.104 16 N HN 0.202 nan 8.380 nan 0.000 0.557 17 Y N 0.545 120.727 120.300 -0.197 0.000 2.320 17 Y HA 0.423 4.973 4.550 -0.001 0.000 0.324 17 Y C 1.362 177.107 175.900 -0.258 0.000 1.190 17 Y CA -0.494 57.486 58.100 -0.199 0.000 1.215 17 Y CB 0.676 39.084 38.460 -0.085 0.000 1.221 17 Y HN 0.117 nan 8.280 nan 0.000 0.486 18 H N 1.486 120.639 119.070 0.138 0.000 2.483 18 H HA 0.179 4.735 4.556 -0.001 0.000 0.338 18 H C 0.671 175.976 175.328 -0.039 0.000 1.152 18 H CA -0.322 55.752 56.048 0.044 0.000 1.264 18 H CB 1.447 31.216 29.762 0.012 0.000 1.510 18 H HN 0.754 nan 8.280 nan 0.000 0.530 19 Q N 0.942 120.828 119.800 0.142 0.000 2.217 19 Q HA -0.178 4.162 4.340 -0.001 0.000 0.209 19 Q C 1.709 177.490 176.000 -0.366 0.000 0.988 19 Q CA 1.609 57.414 55.803 0.003 0.000 0.878 19 Q CB -0.016 28.883 28.738 0.268 0.000 0.909 19 Q HN 0.488 nan 8.270 nan 0.000 0.424 20 I N 1.225 121.566 120.570 -0.382 0.000 2.226 20 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 20 I C 1.644 177.346 176.117 -0.692 0.000 1.100 20 I CA 1.419 62.195 61.300 -0.874 0.000 1.374 20 I CB -0.484 37.279 38.000 -0.395 0.000 1.057 20 I HN 0.098 nan 8.210 nan 0.000 0.413 21 D N 0.198 120.390 120.400 -0.347 0.000 2.309 21 D HA -0.117 4.523 4.640 -0.001 0.000 0.212 21 D C 2.108 178.225 176.300 -0.305 0.000 0.968 21 D CA 0.910 54.737 54.000 -0.288 0.000 0.882 21 D CB 0.105 40.766 40.800 -0.233 0.000 0.918 21 D HN 0.257 nan 8.370 nan 0.000 0.503 22 L N -0.270 120.739 121.223 -0.356 0.000 2.316 22 L HA -0.032 4.307 4.340 -0.001 0.000 0.207 22 L C 2.015 178.860 176.870 -0.042 0.000 1.070 22 L CA 0.847 55.556 54.840 -0.217 0.000 0.820 22 L CB -0.473 41.355 42.059 -0.386 0.000 0.992 22 L HN 0.183 nan 8.230 nan 0.000 0.466 23 Y N -1.381 118.767 120.300 -0.254 0.000 2.458 23 Y HA 0.198 4.747 4.550 -0.001 0.000 0.254 23 Y C 1.561 177.452 175.900 -0.015 0.000 1.120 23 Y CA -0.206 57.861 58.100 -0.056 0.000 1.282 23 Y CB -0.648 37.708 38.460 -0.175 0.000 1.109 23 Y HN 0.102 nan 8.280 nan 0.000 0.526 24 S N 1.276 116.796 115.700 -0.300 0.000 3.106 24 S HA 0.376 4.846 4.470 -0.001 0.000 0.304 24 S C 1.064 175.655 174.600 -0.015 0.000 1.118 24 S CA 0.458 58.575 58.200 -0.138 0.000 1.403 24 S CB -0.791 62.261 63.200 -0.247 0.000 1.555 24 S HN 1.222 nan 8.310 nan 0.000 0.584 25 G N 2.023 110.865 108.800 0.071 0.000 2.198 25 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.156 25 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.156 25 G C -0.140 174.786 174.900 0.043 0.000 1.012 25 G CA -0.165 44.957 45.100 0.038 0.000 0.692 25 G HN 0.660 nan 8.290 nan 0.000 0.492 29 K N 1.765 121.714 120.400 -0.752 0.000 2.089 29 K HA -0.144 4.176 4.320 -0.001 0.000 0.210 29 K C 2.109 178.558 176.600 -0.252 0.000 1.048 29 K CA 2.826 58.676 56.287 -0.729 0.000 0.926 29 K CB -0.723 31.591 32.500 -0.310 0.000 0.714 29 K HN 0.739 nan 8.250 nan 0.000 0.448 30 S N -0.884 114.724 115.700 -0.154 0.000 2.362 30 S HA -0.070 4.399 4.470 -0.001 0.000 0.221 30 S C 2.047 176.622 174.600 -0.042 0.000 1.032 30 S CA 1.043 59.203 58.200 -0.066 0.000 0.973 30 S CB -0.623 62.549 63.200 -0.047 0.000 0.849 30 S HN 0.061 nan 8.310 nan 0.000 0.465 31 V N 0.749 120.640 119.914 -0.038 0.000 2.594 31 V HA -0.115 4.005 4.120 -0.001 0.000 0.253 31 V C 2.187 178.302 176.094 0.035 0.000 1.069 31 V CA 1.873 64.176 62.300 0.004 0.000 1.082 31 V CB -1.059 30.780 31.823 0.027 0.000 0.680 31 V HN 0.650 nan 8.190 nan 0.000 0.469 32 Y N 0.139 120.384 120.300 -0.092 0.000 2.314 32 Y HA -0.020 4.529 4.550 -0.001 0.000 0.294 32 Y C 2.214 178.084 175.900 -0.050 0.000 1.119 32 Y CA 1.264 59.332 58.100 -0.052 0.000 1.179 32 Y CB 0.034 38.460 38.460 -0.057 0.000 1.025 32 Y HN 0.164 nan 8.280 nan 0.000 0.541 33 I N 0.427 120.973 120.570 -0.040 0.000 2.361 33 I HA -0.291 3.878 4.170 -0.001 0.000 0.251 33 I C 1.805 177.840 176.117 -0.137 0.000 1.133 33 I CA 1.475 62.727 61.300 -0.079 0.000 1.413 33 I CB -0.340 37.662 38.000 0.003 0.000 1.073 33 I HN 0.161 nan 8.210 nan 0.000 0.424 34 K N 0.153 120.488 120.400 -0.108 0.000 2.504 34 K HA -0.003 4.317 4.320 -0.001 0.000 0.195 34 K C 1.811 178.340 176.600 -0.118 0.000 1.036 34 K CA 0.533 56.768 56.287 -0.086 0.000 0.984 34 K CB 0.261 32.733 32.500 -0.047 0.000 0.788 34 K HN 0.213 nan 8.250 nan 0.000 0.488 35 V N 1.141 120.926 119.914 -0.215 0.000 2.436 35 V HA -0.110 4.009 4.120 -0.001 0.000 0.240 35 V C 1.841 177.773 176.094 -0.270 0.000 1.040 35 V CA 1.216 63.375 62.300 -0.234 0.000 1.052 35 V CB -0.154 31.479 31.823 -0.317 0.000 0.707 35 V HN 0.241 nan 8.190 nan 0.000 0.469 36 E N 0.755 120.708 120.200 -0.412 0.000 2.265 36 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 36 E C 2.025 178.537 176.600 -0.145 0.000 0.996 36 E CA 1.245 57.476 56.400 -0.282 0.000 0.832 36 E CB -0.140 29.393 29.700 -0.279 0.000 0.756 36 E HN 0.579 nan 8.360 nan 0.000 0.491 37 A N 0.803 123.546 122.820 -0.129 0.000 2.178 37 A HA -0.017 4.303 4.320 -0.001 0.000 0.211 37 A C 0.177 177.725 177.584 -0.059 0.000 1.157 37 A CA 0.619 52.611 52.037 -0.074 0.000 0.780 37 A CB 0.106 19.070 19.000 -0.060 0.000 0.828 37 A HN 0.193 nan 8.150 nan 0.000 0.476 38 D N -1.333 119.025 120.400 -0.071 0.000 3.017 38 D HA -0.167 4.472 4.640 -0.001 0.000 0.220 38 D C 1.112 177.393 176.300 -0.032 0.000 1.141 38 D CA 1.000 54.973 54.000 -0.046 0.000 0.848 38 D CB -1.617 39.164 40.800 -0.031 0.000 1.102 38 D HN 0.616 nan 8.370 nan 0.000 0.427 39 S N -1.104 114.573 115.700 -0.038 0.000 2.486 39 S HA 0.009 4.479 4.470 -0.001 0.000 0.220 39 S C 0.987 175.576 174.600 -0.018 0.000 1.011 39 S CA -0.186 57.999 58.200 -0.025 0.000 0.921 39 S CB 0.601 63.785 63.200 -0.026 0.000 0.785 39 S HN 0.386 nan 8.310 nan 0.000 0.517 40 R N 2.712 123.199 120.500 -0.022 0.000 2.445 40 R HA 0.483 4.822 4.340 -0.001 0.000 0.308 40 R C -2.960 173.345 176.300 0.008 0.000 0.961 40 R CA -2.069 54.027 56.100 -0.006 0.000 0.862 40 R CB 1.238 31.534 30.300 -0.006 0.000 1.144 40 R HN 0.141 nan 8.270 nan 0.000 0.447 41 P HA 0.113 nan 4.420 nan 0.000 0.276 41 P C -0.688 176.647 177.300 0.058 0.000 1.230 41 P CA -0.174 62.947 63.100 0.034 0.000 0.776 41 P CB 1.145 32.862 31.700 0.028 0.000 0.888 42 I N 2.081 122.698 120.570 0.079 0.000 2.412 42 I HA 0.190 4.360 4.170 -0.001 0.000 0.296 42 I C 0.579 176.761 176.117 0.108 0.000 0.987 42 I CA -0.542 60.830 61.300 0.121 0.000 1.180 42 I CB 1.662 39.769 38.000 0.179 0.000 1.340 42 I HN 0.455 nan 8.210 nan 0.000 0.455 43 S N 5.197 120.955 115.700 0.097 0.000 2.632 43 S HA 0.206 4.676 4.470 -0.001 0.000 0.267 43 S C 1.101 175.763 174.600 0.103 0.000 1.276 43 S CA -0.822 57.425 58.200 0.078 0.000 0.998 43 S CB 1.711 64.939 63.200 0.045 0.000 0.953 43 S HN 0.508 nan 8.310 nan 0.000 0.547 44 V N 1.272 121.250 119.914 0.108 0.000 2.332 44 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 44 V C 2.768 178.898 176.094 0.061 0.000 1.055 44 V CA 2.335 64.734 62.300 0.164 0.000 1.038 44 V CB -1.289 30.628 31.823 0.156 0.000 0.651 44 V HN 1.055 nan 8.190 nan 0.000 0.450 45 E N 0.380 120.574 120.200 -0.009 0.000 2.058 45 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 45 E C 2.182 178.701 176.600 -0.135 0.000 0.997 45 E CA 1.902 58.250 56.400 -0.087 0.000 0.801 45 E CB -0.096 29.562 29.700 -0.070 0.000 0.746 45 E HN 0.759 nan 8.360 nan 0.000 0.450 46 E N 0.366 120.499 120.200 -0.110 0.000 2.051 46 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 46 E C 2.230 178.641 176.600 -0.316 0.000 0.991 46 E CA 1.109 57.346 56.400 -0.272 0.000 0.799 46 E CB -0.207 29.440 29.700 -0.088 0.000 0.748 46 E HN 0.214 nan 8.360 nan 0.000 0.449 47 L N 0.926 122.195 121.223 0.076 0.000 2.046 47 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 47 L C 2.356 179.367 176.870 0.234 0.000 1.077 47 L CA 1.823 56.857 54.840 0.324 0.000 0.747 47 L CB -0.681 41.656 42.059 0.464 0.000 0.896 47 L HN -0.013 nan 8.230 nan 0.000 0.432 48 S N -1.043 114.644 115.700 -0.022 0.000 2.382 48 S HA -0.204 4.266 4.470 -0.001 0.000 0.228 48 S C 2.059 176.559 174.600 -0.167 0.000 1.027 48 S CA 1.411 59.419 58.200 -0.319 0.000 0.991 48 S CB -0.191 62.659 63.200 -0.582 0.000 0.823 48 S HN 0.536 nan 8.310 nan 0.000 0.469 49 K N -0.350 119.919 120.400 -0.218 0.000 2.031 49 K HA -0.016 4.303 4.320 -0.001 0.000 0.205 49 K C 1.742 178.267 176.600 -0.125 0.000 1.049 49 K CA 1.358 57.501 56.287 -0.240 0.000 0.939 49 K CB -0.344 31.922 32.500 -0.389 0.000 0.717 49 K HN 0.384 nan 8.250 nan 0.000 0.438 50 F N 1.253 121.246 119.950 0.072 0.000 2.171 50 F HA -0.160 4.366 4.527 -0.001 0.000 0.300 50 F C 2.792 178.646 175.800 0.090 0.000 1.090 50 F CA 0.868 58.923 58.000 0.091 0.000 1.293 50 F CB -1.090 38.008 39.000 0.163 0.000 1.013 50 F HN 0.011 nan 8.300 nan 0.000 0.486 51 S N -0.220 115.650 115.700 0.283 0.000 2.365 51 S HA -0.287 4.183 4.470 -0.001 0.000 0.225 51 S C 2.207 176.892 174.600 0.141 0.000 1.039 51 S CA 1.813 60.155 58.200 0.237 0.000 1.033 51 S CB -0.444 62.934 63.200 0.296 0.000 0.887 51 S HN 0.560 nan 8.310 nan 0.000 0.447 52 E N -0.094 120.148 120.200 0.070 0.000 2.106 52 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 52 E C 2.284 178.898 176.600 0.023 0.000 0.984 52 E CA 0.722 57.137 56.400 0.026 0.000 0.806 52 E CB -0.031 29.654 29.700 -0.024 0.000 0.750 52 E HN 0.340 nan 8.360 nan 0.000 0.458 53 R N 0.308 120.824 120.500 0.028 0.000 2.075 53 R HA -0.075 4.265 4.340 -0.001 0.000 0.232 53 R C 2.552 178.820 176.300 -0.054 0.000 1.126 53 R CA 0.774 56.847 56.100 -0.045 0.000 0.963 53 R CB -0.765 29.524 30.300 -0.018 0.000 0.858 53 R HN 0.322 nan 8.270 nan 0.000 0.435 54 L N -0.693 120.584 121.223 0.090 0.000 2.056 54 L HA -0.039 4.300 4.340 -0.001 0.000 0.207 54 L C 1.637 178.643 176.870 0.226 0.000 1.078 54 L CA 1.478 56.444 54.840 0.209 0.000 0.749 54 L CB -0.391 41.795 42.059 0.213 0.000 0.901 54 L HN 0.505 nan 8.230 nan 0.000 0.433 55 G N -0.948 107.939 108.800 0.144 0.000 2.194 55 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.236 55 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.236 55 G C 0.188 175.151 174.900 0.105 0.000 0.987 55 G CA -0.032 45.138 45.100 0.116 0.000 0.635 55 G HN 0.093 nan 8.290 nan 0.000 0.520 56 V N 2.510 122.498 119.914 0.123 0.000 2.498 56 V HA 0.314 4.434 4.120 -0.001 0.000 0.279 56 V C 0.681 176.851 176.094 0.126 0.000 1.048 56 V CA -1.122 61.245 62.300 0.112 0.000 0.967 56 V CB 1.308 33.199 31.823 0.113 0.000 0.988 56 V HN 0.369 nan 8.190 nan 0.000 0.473 57 N N 3.186 121.950 118.700 0.107 0.000 2.292 57 N HA -0.108 4.631 4.740 -0.001 0.000 0.258 57 N C 0.833 176.457 175.510 0.191 0.000 1.261 57 N CA 0.260 53.383 53.050 0.120 0.000 0.845 57 N CB 0.357 38.897 38.487 0.089 0.000 1.064 57 N HN 0.731 nan 8.380 nan 0.000 0.471 58 F N 3.501 123.473 119.950 0.037 0.000 2.063 58 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 58 F C 1.739 177.698 175.800 0.265 0.000 1.109 58 F CA 1.625 59.686 58.000 0.102 0.000 1.212 58 F CB -0.415 38.597 39.000 0.019 0.000 0.973 58 F HN 0.560 nan 8.300 nan 0.000 0.480 59 F N 0.103 120.031 119.950 -0.037 0.000 2.216 59 F HA -0.193 4.334 4.527 -0.001 0.000 0.300 59 F C 2.597 178.333 175.800 -0.105 0.000 1.085 59 F CA 0.952 58.862 58.000 -0.151 0.000 1.326 59 F CB -0.471 38.524 39.000 -0.009 0.000 1.027 59 F HN 0.125 nan 8.300 nan 0.000 0.497 60 E N 1.294 121.592 120.200 0.163 0.000 2.051 60 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 60 E C 2.201 178.827 176.600 0.042 0.000 0.991 60 E CA 1.138 57.591 56.400 0.089 0.000 0.799 60 E CB -0.093 29.660 29.700 0.089 0.000 0.748 60 E HN 0.395 nan 8.360 nan 0.000 0.449 61 I N 0.934 121.530 120.570 0.043 0.000 2.163 61 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 61 I C 2.463 178.564 176.117 -0.026 0.000 1.085 61 I CA 1.001 62.319 61.300 0.028 0.000 1.347 61 I CB -0.310 37.734 38.000 0.073 0.000 1.044 61 I HN 0.207 nan 8.210 nan 0.000 0.408 62 L N 0.364 121.523 121.223 -0.107 0.000 2.042 62 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 62 L C 2.430 179.247 176.870 -0.089 0.000 1.076 62 L CA 1.359 56.114 54.840 -0.141 0.000 0.749 62 L CB -0.781 41.114 42.059 -0.274 0.000 0.893 62 L HN 0.344 nan 8.230 nan 0.000 0.432 63 N N 0.303 118.961 118.700 -0.070 0.000 2.084 63 N HA -0.174 4.566 4.740 -0.001 0.000 0.190 63 N C 1.934 177.430 175.510 -0.024 0.000 1.030 63 N CA 1.319 54.342 53.050 -0.045 0.000 0.849 63 N CB -0.178 38.296 38.487 -0.021 0.000 1.012 63 N HN 0.319 nan 8.380 nan 0.000 0.423 64 R N 0.638 121.133 120.500 -0.009 0.000 2.193 64 R HA 0.015 4.354 4.340 -0.001 0.000 0.229 64 R C 1.713 178.010 176.300 -0.005 0.000 1.110 64 R CA 0.944 57.044 56.100 0.000 0.000 0.988 64 R CB -0.086 30.222 30.300 0.013 0.000 0.871 64 R HN 0.159 nan 8.270 nan 0.000 0.458 65 A N 0.511 123.323 122.820 -0.013 0.000 2.251 65 A HA 0.322 4.642 4.320 -0.001 0.000 0.209 65 A C 0.793 178.366 177.584 -0.017 0.000 1.187 65 A CA 0.706 52.735 52.037 -0.013 0.000 0.823 65 A CB 0.046 19.037 19.000 -0.014 0.000 0.846 65 A HN 0.420 nan 8.150 nan 0.000 0.486 72 V N 1.918 121.825 119.914 -0.012 0.000 2.690 72 V HA 0.313 4.433 4.120 -0.001 0.000 0.240 72 V C 0.536 176.628 176.094 -0.003 0.000 1.078 72 V CA 1.812 64.107 62.300 -0.009 0.000 1.102 72 V CB 0.079 31.893 31.823 -0.015 0.000 0.800 72 V HN 0.764 nan 8.190 nan 0.000 0.479 73 N N -1.476 117.221 118.700 -0.005 0.000 2.879 73 N HA 0.256 4.995 4.740 -0.001 0.000 0.329 73 N C 0.858 176.376 175.510 0.013 0.000 1.337 73 N CA -0.412 52.641 53.050 0.005 0.000 0.844 73 N CB -0.052 38.437 38.487 0.004 0.000 1.236 73 N HN -0.081 nan 8.380 nan 0.000 0.601 74 E N -0.083 120.135 120.200 0.031 0.000 2.048 74 E HA -0.202 4.147 4.350 -0.001 0.000 0.202 74 E C 1.661 178.287 176.600 0.043 0.000 1.021 74 E CA 2.192 58.629 56.400 0.061 0.000 0.825 74 E CB -1.055 28.706 29.700 0.102 0.000 0.756 74 E HN 0.709 nan 8.360 nan 0.000 0.454 75 T N 0.332 114.877 114.554 -0.015 0.000 2.684 75 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 75 T C 1.839 176.466 174.700 -0.121 0.000 1.036 75 T CA 1.602 63.589 62.100 -0.189 0.000 1.148 75 T CB -0.660 68.061 68.868 -0.245 0.000 0.863 75 T HN 0.418 nan 8.240 nan 0.000 0.436 76 G N 1.511 110.274 108.800 -0.061 0.000 2.442 76 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 76 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 76 G C 1.591 176.482 174.900 -0.014 0.000 1.141 76 G CA 0.696 45.773 45.100 -0.038 0.000 0.763 76 G HN 0.452 nan 8.290 nan 0.000 0.554 77 K N 0.177 120.579 120.400 0.003 0.000 2.155 77 K HA 0.022 4.341 4.320 -0.001 0.000 0.203 77 K C 2.335 178.961 176.600 0.042 0.000 1.052 77 K CA 0.851 57.152 56.287 0.023 0.000 0.948 77 K CB 0.016 32.535 32.500 0.031 0.000 0.728 77 K HN 0.229 nan 8.250 nan 0.000 0.448 78 E N 1.076 121.305 120.200 0.048 0.000 2.107 78 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 78 E C 1.845 178.501 176.600 0.092 0.000 0.982 78 E CA 0.858 57.317 56.400 0.098 0.000 0.809 78 E CB 0.087 29.858 29.700 0.119 0.000 0.756 78 E HN 0.240 nan 8.360 nan 0.000 0.459 79 K N 0.628 121.044 120.400 0.028 0.000 2.283 79 K HA -0.066 4.253 4.320 -0.001 0.000 0.202 79 K C 1.718 178.327 176.600 0.016 0.000 1.048 79 K CA 0.486 56.785 56.287 0.020 0.000 0.948 79 K CB 0.231 32.721 32.500 -0.017 0.000 0.742 79 K HN 0.018 nan 8.250 nan 0.000 0.458 80 L N 0.882 122.116 121.223 0.019 0.000 2.477 80 L HA 0.007 4.346 4.340 -0.001 0.000 0.220 80 L C 1.845 178.729 176.870 0.023 0.000 1.106 80 L CA 0.532 55.379 54.840 0.013 0.000 0.851 80 L CB -0.479 41.587 42.059 0.011 0.000 0.994 80 L HN 0.248 nan 8.230 nan 0.000 0.462 81 L N -0.205 121.045 121.223 0.046 0.000 2.478 81 L HA -0.010 4.329 4.340 -0.001 0.000 0.223 81 L C 2.132 179.014 176.870 0.020 0.000 1.140 81 L CA 1.142 56.017 54.840 0.058 0.000 0.842 81 L CB -0.188 41.937 42.059 0.111 0.000 0.953 81 L HN 0.087 nan 8.230 nan 0.000 0.452 82 I N -1.139 119.420 120.570 -0.017 0.000 2.233 82 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 82 I C 2.487 178.571 176.117 -0.055 0.000 1.093 82 I CA 1.303 62.535 61.300 -0.112 0.000 1.380 82 I CB -0.553 37.379 38.000 -0.115 0.000 1.067 82 I HN 0.414 nan 8.210 nan 0.000 0.413 83 S N 0.817 116.504 115.700 -0.022 0.000 2.442 83 S HA -0.147 4.322 4.470 -0.001 0.000 0.236 83 S C 1.883 176.535 174.600 0.087 0.000 1.007 83 S CA 0.831 59.045 58.200 0.025 0.000 0.965 83 S CB -0.334 62.870 63.200 0.006 0.000 0.773 83 S HN 0.402 nan 8.310 nan 0.000 0.504 84 K N 0.882 121.315 120.400 0.056 0.000 2.062 84 K HA 0.231 4.551 4.320 -0.001 0.000 0.205 84 K C 1.905 178.549 176.600 0.073 0.000 1.051 84 K CA 1.283 57.605 56.287 0.059 0.000 0.941 84 K CB -0.302 32.224 32.500 0.043 0.000 0.719 84 K HN 0.399 nan 8.250 nan 0.000 0.440 85 I N 0.437 121.049 120.570 0.069 0.000 2.916 85 I HA -0.195 3.975 4.170 -0.001 0.000 0.267 85 I C 1.810 178.021 176.117 0.156 0.000 1.263 85 I CA 0.662 62.012 61.300 0.083 0.000 1.471 85 I CB -0.062 37.965 38.000 0.046 0.000 1.089 85 I HN 0.074 nan 8.210 nan 0.000 0.468 86 F N 1.755 121.718 119.950 0.020 0.000 2.219 86 F HA -0.132 4.395 4.527 -0.001 0.000 0.294 86 F C 2.733 178.619 175.800 0.143 0.000 1.086 86 F CA 1.664 59.737 58.000 0.122 0.000 1.330 86 F CB -0.403 38.614 39.000 0.028 0.000 1.047 86 F HN 0.051 nan 8.300 nan 0.000 0.495 87 T N -2.149 112.476 114.554 0.117 0.000 3.118 87 T HA 0.011 4.360 4.350 -0.001 0.000 0.260 87 T C 0.624 175.300 174.700 -0.040 0.000 1.139 87 T CA 0.647 62.754 62.100 0.012 0.000 1.085 87 T CB -0.412 68.485 68.868 0.047 0.000 0.934 87 T HN 0.173 nan 8.240 nan 0.000 0.518 88 N N 1.216 119.885 118.700 -0.051 0.000 2.785 88 N HA 0.246 4.986 4.740 -0.001 0.000 0.224 88 N C -2.624 172.815 175.510 -0.118 0.000 1.448 88 N CA -1.809 51.188 53.050 -0.088 0.000 0.748 88 N CB 1.473 39.940 38.487 -0.033 0.000 1.385 88 N HN -0.022 nan 8.380 nan 0.000 0.538 89 P HA -0.018 nan 4.420 nan 0.000 0.236 89 P C 0.133 177.343 177.300 -0.151 0.000 1.172 89 P CA 0.650 63.538 63.100 -0.353 0.000 0.759 89 P CB 0.534 31.550 31.700 -1.140 0.000 0.843 90 D N -0.083 120.254 120.400 -0.104 0.000 2.277 90 D HA 0.017 4.657 4.640 -0.001 0.000 0.208 90 D C 1.830 178.157 176.300 0.045 0.000 0.962 90 D CA 0.676 54.659 54.000 -0.028 0.000 0.865 90 D CB -0.023 40.753 40.800 -0.040 0.000 0.939 90 D HN 0.308 nan 8.370 nan 0.000 0.510 91 L N 0.106 121.363 121.223 0.057 0.000 2.599 91 L HA 0.027 4.366 4.340 -0.001 0.000 0.230 91 L C 1.908 178.875 176.870 0.162 0.000 1.141 91 L CA -0.248 54.645 54.840 0.089 0.000 0.877 91 L CB -0.298 41.803 42.059 0.071 0.000 1.009 91 L HN -0.089 nan 8.230 nan 0.000 0.447 92 F N 1.702 121.681 119.950 0.049 0.000 1.980 92 F HA -0.254 4.272 4.527 -0.001 0.000 0.297 92 F C 2.243 178.168 175.800 0.209 0.000 1.225 92 F CA 1.826 59.902 58.000 0.127 0.000 1.176 92 F CB -0.419 38.611 39.000 0.051 0.000 0.961 92 F HN 0.092 nan 8.300 nan 0.000 0.501 93 D N 0.384 120.726 120.400 -0.097 0.000 2.569 93 D HA -0.310 4.329 4.640 -0.001 0.000 0.191 93 D C 2.066 178.301 176.300 -0.109 0.000 1.042 93 D CA 2.657 56.562 54.000 -0.159 0.000 0.873 93 D CB -0.457 40.404 40.800 0.101 0.000 0.946 93 D HN 0.221 nan 8.370 nan 0.000 0.467 94 K N 0.635 121.019 120.400 -0.027 0.000 2.057 94 K HA -0.039 4.280 4.320 -0.001 0.000 0.207 94 K C 1.867 178.448 176.600 -0.031 0.000 1.049 94 K CA 0.904 57.182 56.287 -0.016 0.000 0.931 94 K CB -0.375 32.131 32.500 0.009 0.000 0.714 94 K HN 0.269 nan 8.250 nan 0.000 0.440 95 N N -0.741 117.964 118.700 0.008 0.000 2.188 95 N HA -0.139 4.601 4.740 -0.001 0.000 0.184 95 N C 1.448 176.906 175.510 -0.086 0.000 1.018 95 N CA 0.724 53.806 53.050 0.053 0.000 0.858 95 N CB -0.186 38.457 38.487 0.260 0.000 0.989 95 N HN 0.053 nan 8.380 nan 0.000 0.426 96 F N 2.224 121.965 119.950 -0.348 0.000 2.333 96 F HA -0.096 4.431 4.527 -0.001 0.000 0.300 96 F C 1.939 177.553 175.800 -0.310 0.000 1.083 96 F CA 1.233 58.923 58.000 -0.518 0.000 1.395 96 F CB -0.066 38.475 39.000 -0.766 0.000 1.056 96 F HN 0.039 nan 8.300 nan 0.000 0.529 97 Q N -0.565 119.069 119.800 -0.276 0.000 2.435 97 Q HA -0.087 4.252 4.340 -0.001 0.000 0.207 97 Q C 2.146 177.985 176.000 -0.269 0.000 0.956 97 Q CA 0.709 56.352 55.803 -0.266 0.000 0.917 97 Q CB -0.031 28.637 28.738 -0.116 0.000 0.997 97 Q HN 0.447 nan 8.270 nan 0.000 0.497 98 R N 0.077 120.423 120.500 -0.255 0.000 2.146 98 R HA 0.023 4.362 4.340 -0.001 0.000 0.206 98 R C 1.793 177.930 176.300 -0.272 0.000 1.049 98 R CA 0.305 56.280 56.100 -0.208 0.000 1.029 98 R CB 0.348 30.574 30.300 -0.123 0.000 0.949 98 R HN 0.110 nan 8.270 nan 0.000 0.471 99 I N 1.740 122.097 120.570 -0.355 0.000 2.162 99 I HA -0.191 3.979 4.170 -0.001 0.000 0.238 99 I C 2.459 178.326 176.117 -0.416 0.000 1.076 99 I CA 1.111 62.202 61.300 -0.349 0.000 1.353 99 I CB -1.267 36.435 38.000 -0.495 0.000 1.063 99 I HN 0.322 nan 8.210 nan 0.000 0.408 100 E N 1.972 121.769 120.200 -0.673 0.000 2.132 100 E HA -0.229 4.121 4.350 -0.001 0.000 0.218 100 E C -0.854 175.443 176.600 -0.505 0.000 1.058 100 E CA 2.397 58.358 56.400 -0.731 0.000 0.882 100 E CB -1.446 27.565 29.700 -1.148 0.000 0.774 100 E HN 0.267 nan 8.360 nan 0.000 0.467 101 P HA 0.017 nan 4.420 nan 0.000 0.253 101 P C 0.463 177.595 177.300 -0.281 0.000 1.281 101 P CA 0.826 63.752 63.100 -0.291 0.000 0.792 101 P CB -0.127 31.434 31.700 -0.231 0.000 1.193 102 K N 0.723 120.930 120.400 -0.322 0.000 2.501 102 K HA 0.127 4.447 4.320 -0.001 0.000 0.204 102 K C 1.873 178.298 176.600 -0.291 0.000 1.067 102 K CA -0.237 55.844 56.287 -0.343 0.000 1.060 102 K CB 0.365 32.599 32.500 -0.445 0.000 0.873 102 K HN -0.109 nan 8.250 nan 0.000 0.540 103 R N 0.144 120.499 120.500 -0.242 0.000 2.152 103 R HA -0.045 4.295 4.340 -0.001 0.000 0.232 103 R C 1.012 177.389 176.300 0.129 0.000 1.117 103 R CA 1.060 57.112 56.100 -0.079 0.000 0.981 103 R CB -0.326 29.671 30.300 -0.504 0.000 0.870 103 R HN 0.150 nan 8.270 nan 0.000 0.451 104 L N 1.408 122.612 121.223 -0.031 0.000 2.653 104 L HA 0.182 4.521 4.340 -0.001 0.000 0.231 104 L C 1.170 178.021 176.870 -0.032 0.000 1.153 104 L CA -0.083 54.727 54.840 -0.050 0.000 0.933 104 L CB 0.222 42.132 42.059 -0.248 0.000 1.175 104 L HN 0.152 nan 8.230 nan 0.000 0.473 105 T N -0.375 114.163 114.554 -0.027 0.000 2.708 105 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 105 T C 0.993 175.743 174.700 0.083 0.000 1.037 105 T CA 1.564 63.649 62.100 -0.026 0.000 1.146 105 T CB -0.036 68.735 68.868 -0.162 0.000 0.865 105 T HN 0.560 nan 8.240 nan 0.000 0.435 106 S N -1.304 114.514 115.700 0.196 0.000 2.656 106 S HA 0.515 4.985 4.470 -0.001 0.000 0.273 106 S C 0.604 175.316 174.600 0.188 0.000 1.168 106 S CA -0.925 57.372 58.200 0.163 0.000 0.817 106 S CB 0.855 64.163 63.200 0.180 0.000 1.146 106 S HN 0.074 nan 8.310 nan 0.000 0.475 107 L N 0.904 122.202 121.223 0.125 0.000 2.083 107 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 107 L C 2.820 179.821 176.870 0.217 0.000 1.083 107 L CA 1.186 56.131 54.840 0.175 0.000 0.752 107 L CB -0.563 41.576 42.059 0.133 0.000 0.899 107 L HN 0.680 nan 8.230 nan 0.000 0.433 108 Q N -0.562 119.309 119.800 0.118 0.000 2.061 108 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 108 Q C 2.210 178.229 176.000 0.031 0.000 0.984 108 Q CA 1.912 57.733 55.803 0.029 0.000 0.846 108 Q CB -0.534 28.141 28.738 -0.104 0.000 0.902 108 Q HN 0.485 nan 8.270 nan 0.000 0.421 109 Y N -0.476 119.910 120.300 0.144 0.000 2.224 109 Y HA -0.205 4.345 4.550 -0.001 0.000 0.289 109 Y C 2.083 178.126 175.900 0.237 0.000 1.146 109 Y CA 0.976 59.164 58.100 0.148 0.000 1.182 109 Y CB -0.480 38.033 38.460 0.087 0.000 0.983 109 Y HN 0.091 nan 8.280 nan 0.000 0.524 110 F N -0.507 119.607 119.950 0.273 0.000 2.146 110 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 110 F C 2.715 178.716 175.800 0.336 0.000 1.096 110 F CA 1.570 59.752 58.000 0.304 0.000 1.275 110 F CB -0.756 38.384 39.000 0.234 0.000 1.008 110 F HN -0.040 nan 8.300 nan 0.000 0.480 111 S N 0.419 116.301 115.700 0.303 0.000 2.348 111 S HA -0.192 4.277 4.470 -0.001 0.000 0.221 111 S C 2.206 176.875 174.600 0.116 0.000 1.033 111 S CA 1.808 60.110 58.200 0.171 0.000 1.010 111 S CB -0.609 62.692 63.200 0.167 0.000 0.891 111 S HN 0.411 nan 8.310 nan 0.000 0.442 112 I N 0.472 121.134 120.570 0.153 0.000 2.264 112 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 112 I C 2.317 178.628 176.117 0.325 0.000 1.111 112 I CA 1.666 63.087 61.300 0.202 0.000 1.382 112 I CB -0.550 37.555 38.000 0.175 0.000 1.060 112 I HN 0.443 nan 8.210 nan 0.000 0.418 113 Y N 1.969 122.350 120.300 0.135 0.000 2.128 113 Y HA -0.221 4.329 4.550 -0.001 0.000 0.284 113 Y C 2.224 178.195 175.900 0.119 0.000 1.154 113 Y CA 1.569 59.727 58.100 0.098 0.000 1.149 113 Y CB -0.535 37.903 38.460 -0.037 0.000 0.976 113 Y HN 0.017 nan 8.280 nan 0.000 0.505 114 L N -0.108 120.945 121.223 -0.284 0.000 2.265 114 L HA -0.116 4.223 4.340 -0.001 0.000 0.215 114 L C 2.613 179.367 176.870 -0.193 0.000 1.117 114 L CA 0.952 55.572 54.840 -0.366 0.000 0.782 114 L CB -1.134 40.790 42.059 -0.226 0.000 0.914 114 L HN 0.443 nan 8.230 nan 0.000 0.441 115 G N -0.902 107.883 108.800 -0.024 0.000 2.422 115 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 115 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 115 G C 1.253 176.133 174.900 -0.033 0.000 1.140 115 G CA 0.446 45.533 45.100 -0.023 0.000 0.775 115 G HN 0.266 nan 8.290 nan 0.000 0.545 116 Y N 0.465 120.743 120.300 -0.037 0.000 2.269 116 Y HA 0.113 4.663 4.550 -0.001 0.000 0.294 116 Y C 2.770 178.578 175.900 -0.153 0.000 1.120 116 Y CA -0.001 58.158 58.100 0.099 0.000 1.159 116 Y CB -0.033 38.657 38.460 0.382 0.000 1.024 116 Y HN 0.041 nan 8.280 nan 0.000 0.532 117 I N -0.917 119.499 120.570 -0.256 0.000 2.264 117 I HA -0.307 3.863 4.170 -0.001 0.000 0.248 117 I C 2.551 178.274 176.117 -0.657 0.000 1.111 117 I CA 1.600 62.493 61.300 -0.678 0.000 1.382 117 I CB -1.570 35.811 38.000 -1.031 0.000 1.060 117 I HN 0.182 nan 8.210 nan 0.000 0.418 118 S N 0.863 116.325 115.700 -0.398 0.000 2.368 118 S HA -0.090 4.379 4.470 -0.001 0.000 0.225 118 S C 2.059 176.553 174.600 -0.177 0.000 1.030 118 S CA 1.064 59.099 58.200 -0.276 0.000 0.999 118 S CB -0.118 62.942 63.200 -0.233 0.000 0.844 118 S HN 0.392 nan 8.310 nan 0.000 0.459 119 I N 1.400 121.881 120.570 -0.147 0.000 2.406 119 I HA -0.004 4.166 4.170 -0.001 0.000 0.249 119 I C 2.616 178.674 176.117 -0.098 0.000 1.122 119 I CA 0.898 62.219 61.300 0.034 0.000 1.431 119 I CB -0.445 37.615 38.000 0.101 0.000 1.087 119 I HN 0.347 nan 8.210 nan 0.000 0.424 120 A N -0.499 122.100 122.820 -0.367 0.000 2.216 120 A HA -0.157 4.162 4.320 -0.001 0.000 0.214 120 A C 1.880 179.357 177.584 -0.178 0.000 1.160 120 A CA 1.265 52.981 52.037 -0.534 0.000 0.725 120 A CB -0.927 17.706 19.000 -0.612 0.000 0.784 120 A HN 0.524 nan 8.150 nan 0.000 0.472 121 H N -4.055 114.888 119.070 -0.212 0.000 2.681 121 H HA 0.035 4.590 4.556 -0.001 0.000 0.268 121 H C 1.811 177.065 175.328 -0.123 0.000 0.967 121 H CA 0.588 56.541 56.048 -0.159 0.000 1.233 121 H CB 0.232 29.902 29.762 -0.153 0.000 1.445 121 H HN 0.692 nan 8.280 nan 0.000 0.494 122 H N -0.465 118.547 119.070 -0.096 0.000 2.524 122 H HA -0.075 4.481 4.556 -0.001 0.000 0.282 122 H C 0.362 175.404 175.328 -0.478 0.000 1.016 122 H CA 1.206 57.096 56.048 -0.263 0.000 1.270 122 H CB 0.219 29.840 29.762 -0.235 0.000 1.394 122 H HN 0.290 nan 8.280 nan 0.000 0.568 123 Y N -0.293 119.919 120.300 -0.146 0.000 2.612 123 Y HA 0.232 4.782 4.550 -0.001 0.000 0.250 123 Y C 0.677 176.467 175.900 -0.183 0.000 1.175 123 Y CA -0.469 57.498 58.100 -0.221 0.000 1.205 123 Y CB 0.030 38.359 38.460 -0.218 0.000 1.201 123 Y HN 0.151 nan 8.280 nan 0.000 0.532 124 N N 0.215 118.881 118.700 -0.058 0.000 2.690 124 N HA -0.248 4.492 4.740 -0.001 0.000 0.249 124 N C -0.204 175.283 175.510 -0.039 0.000 1.125 124 N CA 1.027 54.043 53.050 -0.055 0.000 0.794 124 N CB -1.439 37.008 38.487 -0.067 0.000 1.152 124 N HN 0.398 nan 8.380 nan 0.000 0.571 125 I N 1.834 122.363 120.570 -0.069 0.000 2.742 125 I HA -0.076 4.093 4.170 -0.001 0.000 0.287 125 I C 1.313 177.402 176.117 -0.047 0.000 1.186 125 I CA 0.619 61.864 61.300 -0.092 0.000 1.417 125 I CB 0.253 38.092 38.000 -0.269 0.000 1.377 125 I HN -0.046 nan 8.210 nan 0.000 0.556 126 E N 5.435 125.643 120.200 0.013 0.000 2.436 126 E HA 0.134 4.483 4.350 -0.001 0.000 0.262 126 E C -0.426 176.213 176.600 0.066 0.000 1.063 126 E CA 0.170 56.601 56.400 0.051 0.000 0.944 126 E CB 1.203 30.944 29.700 0.068 0.000 0.950 126 E HN 0.511 nan 8.360 nan 0.000 0.444 127 V N 0.053 120.026 119.914 0.098 0.000 2.811 127 V HA 0.123 4.242 4.120 -0.001 0.000 0.266 127 V C -1.888 174.353 176.094 0.245 0.000 0.872 127 V CA -1.136 61.240 62.300 0.127 0.000 0.992 127 V CB 0.741 32.542 31.823 -0.036 0.000 1.016 127 V HN 0.552 nan 8.190 nan 0.000 0.496 128 P HA -0.252 nan 4.420 nan 0.000 0.214 128 P C 1.816 179.268 177.300 0.252 0.000 1.163 128 P CA 2.937 66.165 63.100 0.213 0.000 0.889 128 P CB -0.116 31.683 31.700 0.164 0.000 0.790 129 T N -3.486 111.239 114.554 0.284 0.000 2.822 129 T HA -0.240 4.109 4.350 -0.001 0.000 0.270 129 T C 1.695 176.593 174.700 0.331 0.000 1.064 129 T CA 0.956 63.219 62.100 0.273 0.000 1.131 129 T CB -1.373 67.665 68.868 0.283 0.000 0.858 129 T HN -0.075 nan 8.240 nan 0.000 0.483 130 F N 3.105 123.216 119.950 0.268 0.000 2.010 130 F HA -0.079 4.447 4.527 -0.001 0.000 0.296 130 F C 2.176 178.098 175.800 0.205 0.000 1.146 130 F CA 1.835 59.998 58.000 0.270 0.000 1.181 130 F CB -0.946 38.179 39.000 0.209 0.000 0.965 130 F HN 0.200 nan 8.300 nan 0.000 0.480 131 N N -0.044 118.777 118.700 0.201 0.000 2.334 131 N HA -0.226 4.514 4.740 -0.001 0.000 0.187 131 N C 1.412 176.933 175.510 0.018 0.000 1.016 131 N CA 1.346 54.434 53.050 0.063 0.000 0.879 131 N CB -0.202 38.382 38.487 0.161 0.000 0.965 131 N HN 0.505 nan 8.380 nan 0.000 0.438 132 K N -0.242 120.192 120.400 0.056 0.000 2.352 132 K HA 0.086 4.406 4.320 -0.001 0.000 0.194 132 K C 1.680 178.295 176.600 0.024 0.000 1.038 132 K CA 1.020 57.333 56.287 0.043 0.000 1.023 132 K CB 0.284 32.823 32.500 0.065 0.000 0.840 132 K HN 0.079 nan 8.250 nan 0.000 0.519 133 T N -1.176 113.391 114.554 0.022 0.000 3.038 133 T HA 0.053 4.402 4.350 -0.001 0.000 0.244 133 T C 1.873 176.576 174.700 0.005 0.000 1.016 133 T CA -0.048 62.065 62.100 0.022 0.000 1.098 133 T CB -0.261 68.641 68.868 0.055 0.000 0.954 133 T HN 0.061 nan 8.240 nan 0.000 0.469 134 I N 3.099 123.615 120.570 -0.089 0.000 2.113 134 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 134 I C 2.284 178.398 176.117 -0.005 0.000 1.064 134 I CA 1.872 63.104 61.300 -0.113 0.000 1.320 134 I CB -0.955 36.677 38.000 -0.612 0.000 1.028 134 I HN 0.275 nan 8.210 nan 0.000 0.406 135 T N 0.091 114.625 114.554 -0.033 0.000 2.759 135 T HA -0.156 4.194 4.350 -0.001 0.000 0.269 135 T C 1.953 176.675 174.700 0.036 0.000 1.042 135 T CA 1.850 63.958 62.100 0.012 0.000 1.140 135 T CB -0.502 68.369 68.868 0.005 0.000 0.864 135 T HN 0.678 nan 8.240 nan 0.000 0.455 136 S N 1.067 116.784 115.700 0.029 0.000 2.470 136 S HA -0.045 4.424 4.470 -0.001 0.000 0.225 136 S C 1.520 176.145 174.600 0.042 0.000 1.006 136 S CA 0.493 58.713 58.200 0.034 0.000 0.934 136 S CB -0.194 63.017 63.200 0.020 0.000 0.778 136 S HN 0.275 nan 8.310 nan 0.000 0.517 137 D N 2.358 122.787 120.400 0.048 0.000 2.097 137 D HA 0.017 4.656 4.640 -0.001 0.000 0.195 137 D C 1.935 178.228 176.300 -0.012 0.000 0.989 137 D CA 1.026 55.042 54.000 0.027 0.000 0.827 137 D CB -0.462 40.455 40.800 0.195 0.000 0.966 137 D HN 0.357 nan 8.370 nan 0.000 0.456 138 L N 0.471 121.739 121.223 0.075 0.000 2.131 138 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 138 L C 2.394 179.331 176.870 0.112 0.000 1.092 138 L CA 1.033 55.946 54.840 0.122 0.000 0.759 138 L CB -0.239 41.934 42.059 0.190 0.000 0.903 138 L HN -0.008 nan 8.230 nan 0.000 0.435 139 K N -0.921 119.530 120.400 0.084 0.000 2.026 139 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 139 K C 2.253 178.878 176.600 0.042 0.000 1.048 139 K CA 1.252 57.581 56.287 0.070 0.000 0.929 139 K CB -0.265 32.269 32.500 0.057 0.000 0.713 139 K HN 0.335 nan 8.250 nan 0.000 0.439 140 H N 0.755 119.785 119.070 -0.066 0.000 2.457 140 H HA -0.051 4.504 4.556 -0.001 0.000 0.294 140 H C 1.737 176.958 175.328 -0.178 0.000 1.064 140 H CA 1.224 57.209 56.048 -0.105 0.000 1.330 140 H CB 0.160 29.855 29.762 -0.112 0.000 1.395 140 H HN 0.143 nan 8.280 nan 0.000 0.541 141 L N -0.801 120.353 121.223 -0.116 0.000 2.298 141 L HA -0.053 4.287 4.340 -0.001 0.000 0.209 141 L C 0.869 177.373 176.870 -0.609 0.000 1.084 141 L CA 0.466 55.054 54.840 -0.420 0.000 0.816 141 L CB 0.138 41.800 42.059 -0.661 0.000 0.967 141 L HN 0.159 nan 8.230 nan 0.000 0.460 142 Y N -2.377 117.927 120.300 0.007 0.000 2.738 142 Y HA 0.142 4.692 4.550 -0.001 0.000 0.249 142 Y C 0.987 176.921 175.900 0.056 0.000 1.157 142 Y CA -0.672 57.471 58.100 0.071 0.000 1.189 142 Y CB 0.131 38.681 38.460 0.149 0.000 1.262 142 Y HN -0.025 nan 8.280 nan 0.000 0.554 143 D N -0.031 120.430 120.400 0.101 0.000 2.333 143 D HA 0.018 4.658 4.640 -0.001 0.000 0.208 143 D C 1.544 177.869 176.300 0.041 0.000 0.984 143 D CA 1.047 55.090 54.000 0.072 0.000 0.873 143 D CB 0.412 41.230 40.800 0.029 0.000 0.935 143 D HN 0.311 nan 8.370 nan 0.000 0.521 144 K N -0.355 120.049 120.400 0.007 0.000 2.329 144 K HA 0.150 4.470 4.320 -0.001 0.000 0.198 144 K C 0.328 176.919 176.600 -0.015 0.000 1.085 144 K CA -0.413 55.863 56.287 -0.018 0.000 0.961 144 K CB 0.725 33.186 32.500 -0.065 0.000 0.971 144 K HN -0.155 nan 8.250 nan 0.000 0.502 145 R N 2.003 122.495 120.500 -0.013 0.000 2.478 145 R HA -0.092 4.248 4.340 -0.001 0.000 0.281 145 R C 1.144 177.347 176.300 -0.160 0.000 0.939 145 R CA 0.799 56.838 56.100 -0.103 0.000 1.120 145 R CB -0.167 30.133 30.300 -0.000 0.000 0.885 145 R HN 0.471 nan 8.270 nan 0.000 0.415 146 T N -1.979 112.406 114.554 -0.282 0.000 3.151 146 T HA 0.022 4.371 4.350 -0.001 0.000 0.239 146 T C 0.917 175.414 174.700 -0.338 0.000 0.979 146 T CA 0.459 62.445 62.100 -0.190 0.000 1.194 146 T CB 0.100 68.911 68.868 -0.096 0.000 0.982 146 T HN 0.593 nan 8.240 nan 0.000 0.428 147 T N 0.181 114.458 114.554 -0.461 0.000 2.943 147 T HA 0.713 5.063 4.350 -0.001 0.000 0.284 147 T C -1.023 173.177 174.700 -0.834 0.000 1.015 147 T CA -0.863 60.976 62.100 -0.435 0.000 1.042 147 T CB 1.108 69.789 68.868 -0.311 0.000 1.055 147 T HN 0.196 nan 8.240 nan 0.000 0.500 148 F N 0.223 119.997 119.950 -0.294 0.000 2.593 148 F HA 0.787 5.314 4.527 -0.001 0.000 0.320 148 F C -0.520 175.007 175.800 -0.454 0.000 1.060 148 F CA -1.390 56.470 58.000 -0.233 0.000 0.940 148 F CB 1.619 40.606 39.000 -0.022 0.000 1.268 148 F HN 0.543 nan 8.300 nan 0.000 0.475 149 F N -0.884 119.271 119.950 0.341 0.000 2.661 149 F HA 0.584 5.110 4.527 -0.001 0.000 0.347 149 F C 1.377 177.378 175.800 0.335 0.000 1.086 149 F CA -0.852 57.322 58.000 0.291 0.000 1.016 149 F CB 0.441 39.533 39.000 0.153 0.000 1.368 149 F HN 0.542 nan 8.300 nan 0.000 0.505 150 G N 0.325 109.475 108.800 0.584 0.000 2.476 150 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 150 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 150 G C 1.504 176.577 174.900 0.289 0.000 1.164 150 G CA 1.372 46.708 45.100 0.393 0.000 0.768 150 G HN 0.568 nan 8.290 nan 0.000 0.560 151 I N 1.145 121.890 120.570 0.292 0.000 2.530 151 I HA -0.101 4.068 4.170 -0.001 0.000 0.257 151 I C 1.718 178.018 176.117 0.305 0.000 1.179 151 I CA 1.181 62.627 61.300 0.244 0.000 1.440 151 I CB -0.173 37.941 38.000 0.190 0.000 1.087 151 I HN 0.086 nan 8.210 nan 0.000 0.440 152 D N -0.436 120.195 120.400 0.386 0.000 2.183 152 D HA -0.104 4.536 4.640 -0.001 0.000 0.203 152 D C 2.230 178.691 176.300 0.268 0.000 0.969 152 D CA 1.322 55.588 54.000 0.443 0.000 0.842 152 D CB -0.157 41.010 40.800 0.612 0.000 0.957 152 D HN 0.413 nan 8.370 nan 0.000 0.484 153 C N 0.779 120.203 119.300 0.207 0.000 2.464 153 C HA 0.007 4.467 4.460 -0.001 0.000 0.278 153 C C 2.575 177.646 174.990 0.136 0.000 1.375 153 C CA -0.111 58.986 59.018 0.133 0.000 1.761 153 C CB -0.370 27.424 27.740 0.091 0.000 1.944 153 C HN 0.400 nan 8.230 nan 0.000 0.509 154 E N 1.088 121.381 120.200 0.155 0.000 2.047 154 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 154 E C 1.980 178.667 176.600 0.146 0.000 0.987 154 E CA 1.085 57.565 56.400 0.132 0.000 0.799 154 E CB -0.088 29.691 29.700 0.132 0.000 0.752 154 E HN 0.596 nan 8.360 nan 0.000 0.449 155 I N 0.634 121.332 120.570 0.213 0.000 2.179 155 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 155 I C 2.600 178.855 176.117 0.229 0.000 1.088 155 I CA 0.809 62.273 61.300 0.274 0.000 1.357 155 I CB -0.222 38.047 38.000 0.447 0.000 1.051 155 I HN 0.131 nan 8.210 nan 0.000 0.409 156 V N -0.607 119.414 119.914 0.179 0.000 2.515 156 V HA -0.263 3.856 4.120 -0.001 0.000 0.250 156 V C 2.500 178.645 176.094 0.085 0.000 1.058 156 V CA 2.325 64.691 62.300 0.110 0.000 1.064 156 V CB 0.124 31.970 31.823 0.038 0.000 0.675 156 V HN 0.415 nan 8.190 nan 0.000 0.461 157 S N -0.169 115.578 115.700 0.078 0.000 2.423 157 S HA -0.142 4.328 4.470 -0.001 0.000 0.231 157 S C 1.644 176.264 174.600 0.033 0.000 1.014 157 S CA 1.917 60.140 58.200 0.039 0.000 0.965 157 S CB -0.572 62.650 63.200 0.036 0.000 0.785 157 S HN 0.847 nan 8.310 nan 0.000 0.495 158 N N 0.399 119.134 118.700 0.059 0.000 2.250 158 N HA 0.112 4.851 4.740 -0.001 0.000 0.181 158 N C 1.641 177.182 175.510 0.052 0.000 1.017 158 N CA 0.867 53.938 53.050 0.035 0.000 0.866 158 N CB -0.111 38.401 38.487 0.042 0.000 0.985 158 N HN 0.287 nan 8.380 nan 0.000 0.429 159 L N 0.993 122.280 121.223 0.106 0.000 2.046 159 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 159 L C 1.973 178.912 176.870 0.115 0.000 1.077 159 L CA 0.993 55.919 54.840 0.143 0.000 0.747 159 L CB -0.410 41.756 42.059 0.179 0.000 0.896 159 L HN 0.206 nan 8.230 nan 0.000 0.432 160 L N -0.145 121.128 121.223 0.083 0.000 2.353 160 L HA -0.195 4.144 4.340 -0.001 0.000 0.220 160 L C 2.013 178.923 176.870 0.066 0.000 1.133 160 L CA 0.962 55.851 54.840 0.082 0.000 0.798 160 L CB -0.546 41.550 42.059 0.060 0.000 0.922 160 L HN 0.376 nan 8.230 nan 0.000 0.445 161 N N -0.299 118.427 118.700 0.044 0.000 2.424 161 N HA -0.075 4.664 4.740 -0.001 0.000 0.178 161 N C 0.912 176.453 175.510 0.053 0.000 1.060 161 N CA 0.733 53.795 53.050 0.020 0.000 0.901 161 N CB 0.592 39.062 38.487 -0.028 0.000 0.979 161 N HN 0.155 nan 8.380 nan 0.000 0.451 162 V N -2.086 117.879 119.914 0.086 0.000 3.017 162 V HA 0.533 4.652 4.120 -0.001 0.000 0.354 162 V C -0.659 175.603 176.094 0.279 0.000 1.389 162 V CA -0.611 61.775 62.300 0.143 0.000 1.163 162 V CB 0.086 31.847 31.823 -0.104 0.000 1.178 162 V HN 0.020 nan 8.190 nan 0.000 0.547 163 L N 0.440 121.797 121.223 0.223 0.000 2.591 163 L HA 0.770 5.110 4.340 -0.001 0.000 0.257 163 L C -2.978 173.987 176.870 0.158 0.000 0.935 163 L CA -1.202 53.776 54.840 0.229 0.000 0.873 163 L CB 2.335 44.536 42.059 0.237 0.000 1.397 163 L HN -0.050 nan 8.230 nan 0.000 0.414 164 P HA 0.046 nan 4.420 nan 0.000 0.261 164 P C 0.028 177.405 177.300 0.128 0.000 1.183 164 P CA 0.262 63.439 63.100 0.129 0.000 0.761 164 P CB 0.186 31.949 31.700 0.105 0.000 0.785 165 Y N 4.615 124.946 120.300 0.051 0.000 2.062 165 Y HA -0.343 4.206 4.550 -0.001 0.000 0.276 165 Y C 1.818 177.748 175.900 0.051 0.000 1.189 165 Y CA 1.967 60.095 58.100 0.047 0.000 1.130 165 Y CB -0.299 38.186 38.460 0.042 0.000 0.959 165 Y HN 0.391 nan 8.280 nan 0.000 0.499 166 E N 0.301 120.509 120.200 0.013 0.000 2.455 166 E HA -0.201 4.148 4.350 -0.001 0.000 0.202 166 E C 1.561 178.101 176.600 -0.100 0.000 1.045 166 E CA 1.438 57.802 56.400 -0.061 0.000 0.872 166 E CB -0.229 29.507 29.700 0.060 0.000 0.792 166 E HN 0.746 nan 8.360 nan 0.000 0.542 167 E N -0.399 119.753 120.200 -0.080 0.000 2.460 167 E HA 0.027 4.377 4.350 -0.001 0.000 0.200 167 E C 1.525 178.087 176.600 -0.065 0.000 1.011 167 E CA 0.042 56.418 56.400 -0.040 0.000 0.912 167 E CB 0.767 30.478 29.700 0.018 0.000 0.953 167 E HN 0.010 nan 8.360 nan 0.000 0.494 168 V N 0.553 120.376 119.914 -0.152 0.000 3.523 168 V HA -0.107 4.012 4.120 -0.001 0.000 0.255 168 V C 2.259 178.203 176.094 -0.249 0.000 1.226 168 V CA 1.081 63.296 62.300 -0.142 0.000 1.092 168 V CB 0.502 32.273 31.823 -0.087 0.000 0.817 168 V HN 0.244 nan 8.190 nan 0.000 0.458 169 S N 2.163 117.574 115.700 -0.482 0.000 2.374 169 S HA -0.261 4.209 4.470 -0.001 0.000 0.227 169 S C 2.156 176.635 174.600 -0.202 0.000 1.037 169 S CA 1.943 59.865 58.200 -0.462 0.000 1.024 169 S CB -0.872 61.952 63.200 -0.626 0.000 0.861 169 S HN 0.723 nan 8.310 nan 0.000 0.456 170 S N 2.158 117.763 115.700 -0.157 0.000 2.419 170 S HA 0.066 4.536 4.470 -0.001 0.000 0.233 170 S C 1.808 176.357 174.600 -0.084 0.000 1.016 170 S CA 1.049 59.193 58.200 -0.094 0.000 0.974 170 S CB -0.884 62.283 63.200 -0.055 0.000 0.786 170 S HN 0.633 nan 8.310 nan 0.000 0.492 171 I N 0.904 121.409 120.570 -0.109 0.000 2.876 171 I HA 0.039 4.208 4.170 -0.001 0.000 0.264 171 I C 2.096 178.068 176.117 -0.243 0.000 1.204 171 I CA 0.671 61.864 61.300 -0.177 0.000 1.485 171 I CB -0.292 37.582 38.000 -0.210 0.000 1.103 171 I HN 0.280 nan 8.210 nan 0.000 0.446 172 I N 0.452 120.948 120.570 -0.124 0.000 2.277 172 I HA -0.166 4.003 4.170 -0.001 0.000 0.243 172 I C 2.412 178.567 176.117 0.063 0.000 1.094 172 I CA 0.713 62.010 61.300 -0.005 0.000 1.393 172 I CB -0.434 37.664 38.000 0.162 0.000 1.078 172 I HN 0.059 nan 8.210 nan 0.000 0.417 173 K N 0.681 121.097 120.400 0.027 0.000 2.077 173 K HA -0.129 4.190 4.320 -0.001 0.000 0.213 173 K C -1.092 175.538 176.600 0.050 0.000 1.051 173 K CA 1.327 57.638 56.287 0.040 0.000 0.929 173 K CB -2.257 30.188 32.500 -0.093 0.000 0.715 173 K HN 0.311 nan 8.250 nan 0.000 0.451 177 P HA 0.313 nan 4.420 nan 0.000 0.274 177 P C -0.801 176.601 177.300 0.169 0.000 1.260 177 P CA 0.022 63.232 63.100 0.183 0.000 0.793 177 P CB 1.108 32.772 31.700 -0.060 0.000 1.048 178 I N 0.335 121.062 120.570 0.262 0.000 2.562 178 I HA 0.139 4.309 4.170 -0.001 0.000 0.301 178 I C 1.253 177.502 176.117 0.220 0.000 1.003 178 I CA -0.723 60.689 61.300 0.187 0.000 1.127 178 I CB 1.658 39.765 38.000 0.178 0.000 1.304 178 I HN 0.290 nan 8.210 nan 0.000 0.446 179 V N -0.187 119.804 119.914 0.129 0.000 3.431 179 V HA 0.418 4.537 4.120 -0.001 0.000 0.255 179 V C 0.083 176.159 176.094 -0.030 0.000 1.403 179 V CA 0.320 62.669 62.300 0.082 0.000 1.101 179 V CB 0.904 32.775 31.823 0.081 0.000 0.891 179 V HN 0.582 nan 8.190 nan 0.000 0.446 180 D N 1.421 121.765 120.400 -0.094 0.000 2.342 180 D HA 0.636 5.276 4.640 -0.001 0.000 0.243 180 D C -0.717 175.328 176.300 -0.424 0.000 1.019 180 D CA 0.200 54.002 54.000 -0.330 0.000 0.864 180 D CB 2.030 42.498 40.800 -0.554 0.000 1.315 180 D HN 0.306 nan 8.370 nan 0.000 0.468 181 S N 0.788 116.214 115.700 -0.457 0.000 2.475 181 S HA 0.474 4.944 4.470 -0.001 0.000 0.298 181 S C -0.827 173.458 174.600 -0.525 0.000 1.119 181 S CA -0.538 57.517 58.200 -0.241 0.000 1.085 181 S CB 0.168 63.331 63.200 -0.063 0.000 1.028 181 S HN 0.273 nan 8.310 nan 0.000 0.489 182 F N 3.477 123.402 119.950 -0.041 0.000 2.881 182 F HA 0.557 5.083 4.527 -0.001 0.000 0.343 182 F C 1.036 176.888 175.800 0.087 0.000 1.233 182 F CA 0.198 58.114 58.000 -0.140 0.000 1.262 182 F CB 0.629 39.297 39.000 -0.553 0.000 0.980 182 F HN 0.975 nan 8.300 nan 0.000 0.506 183 G N 0.171 109.140 108.800 0.281 0.000 2.570 183 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.686 183 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.686 183 G C 0.502 175.565 174.900 0.272 0.000 1.257 183 G CA -0.863 44.410 45.100 0.287 0.000 0.846 183 G HN 0.193 nan 8.290 nan 0.000 0.627 184 K N -0.302 120.225 120.400 0.212 0.000 2.097 184 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 184 K C 1.865 178.562 176.600 0.161 0.000 1.049 184 K CA 1.776 58.160 56.287 0.162 0.000 0.933 184 K CB -0.111 32.463 32.500 0.123 0.000 0.717 184 K HN 0.502 nan 8.250 nan 0.000 0.442 185 D N 0.379 120.880 120.400 0.168 0.000 2.092 185 D HA -0.203 4.436 4.640 -0.001 0.000 0.193 185 D C 1.759 178.180 176.300 0.202 0.000 0.994 185 D CA 1.209 55.298 54.000 0.148 0.000 0.828 185 D CB -0.526 40.346 40.800 0.120 0.000 0.963 185 D HN 0.210 nan 8.370 nan 0.000 0.450 186 Y N 1.926 122.316 120.300 0.149 0.000 2.097 186 Y HA -0.252 4.298 4.550 -0.001 0.000 0.282 186 Y C 1.762 177.770 175.900 0.179 0.000 1.152 186 Y CA 1.983 60.195 58.100 0.187 0.000 1.136 186 Y CB -0.176 38.442 38.460 0.263 0.000 0.975 186 Y HN -0.149 nan 8.280 nan 0.000 0.498 187 D N 0.542 121.061 120.400 0.199 0.000 2.116 187 D HA -0.247 4.393 4.640 -0.001 0.000 0.193 187 D C 2.344 178.678 176.300 0.056 0.000 0.998 187 D CA 1.471 55.521 54.000 0.084 0.000 0.836 187 D CB -0.677 40.211 40.800 0.148 0.000 0.951 187 D HN 0.377 nan 8.370 nan 0.000 0.449 188 L N 1.086 122.364 121.223 0.091 0.000 2.012 188 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 188 L C 1.912 178.872 176.870 0.149 0.000 1.073 188 L CA 1.854 56.765 54.840 0.119 0.000 0.748 188 L CB -1.158 40.948 42.059 0.078 0.000 0.891 188 L HN 0.057 nan 8.230 nan 0.000 0.431 189 T N 1.412 116.010 114.554 0.073 0.000 2.720 189 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 189 T C 1.918 176.649 174.700 0.051 0.000 1.037 189 T CA 1.949 64.088 62.100 0.064 0.000 1.144 189 T CB -0.411 68.484 68.868 0.045 0.000 0.864 189 T HN 0.638 nan 8.240 nan 0.000 0.444 190 I N -0.202 120.340 120.570 -0.046 0.000 2.493 190 I HA -0.108 4.061 4.170 -0.001 0.000 0.254 190 I C 2.311 178.560 176.117 0.220 0.000 1.160 190 I CA 1.301 62.636 61.300 0.059 0.000 1.445 190 I CB -0.593 37.348 38.000 -0.100 0.000 1.086 190 I HN 0.192 nan 8.210 nan 0.000 0.433 191 Q N 1.266 121.195 119.800 0.216 0.000 2.083 191 Q HA -0.096 4.244 4.340 -0.001 0.000 0.198 191 Q C 2.284 178.326 176.000 0.070 0.000 0.969 191 Q CA 2.138 58.115 55.803 0.291 0.000 0.838 191 Q CB -0.191 28.858 28.738 0.519 0.000 0.900 191 Q HN 0.530 nan 8.270 nan 0.000 0.436 192 T N 0.939 115.571 114.554 0.129 0.000 2.653 192 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 192 T C 2.026 176.632 174.700 -0.156 0.000 1.035 192 T CA 1.575 63.629 62.100 -0.078 0.000 1.154 192 T CB -0.433 68.499 68.868 0.107 0.000 0.862 192 T HN 0.049 nan 8.240 nan 0.000 0.441 193 V N 1.699 121.591 119.914 -0.036 0.000 2.231 193 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 193 V C 2.552 178.513 176.094 -0.221 0.000 1.054 193 V CA 1.807 64.071 62.300 -0.060 0.000 1.015 193 V CB -0.848 31.034 31.823 0.098 0.000 0.638 193 V HN 0.459 nan 8.190 nan 0.000 0.444 194 L N -0.240 120.853 121.223 -0.216 0.000 2.042 194 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 194 L C 2.707 179.342 176.870 -0.391 0.000 1.076 194 L CA 1.842 56.494 54.840 -0.313 0.000 0.749 194 L CB -0.801 41.181 42.059 -0.128 0.000 0.893 194 L HN 0.326 nan 8.230 nan 0.000 0.432 195 K N 0.540 120.680 120.400 -0.433 0.000 2.026 195 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 195 K C 1.821 178.190 176.600 -0.386 0.000 1.048 195 K CA 1.537 57.519 56.287 -0.508 0.000 0.929 195 K CB -0.176 31.831 32.500 -0.821 0.000 0.713 195 K HN 0.337 nan 8.250 nan 0.000 0.439 196 N N 0.831 119.326 118.700 -0.343 0.000 2.142 196 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 196 N C 1.740 177.088 175.510 -0.270 0.000 1.023 196 N CA 1.380 54.279 53.050 -0.252 0.000 0.852 196 N CB -0.326 38.054 38.487 -0.178 0.000 0.998 196 N HN 0.269 nan 8.380 nan 0.000 0.424 197 A N 0.944 123.516 122.820 -0.413 0.000 1.930 197 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 197 A C 2.195 179.457 177.584 -0.537 0.000 1.175 197 A CA 0.764 52.457 52.037 -0.573 0.000 0.627 197 A CB -0.545 17.718 19.000 -1.229 0.000 0.815 197 A HN 0.216 nan 8.150 nan 0.000 0.443 198 L N -0.138 120.813 121.223 -0.454 0.000 2.056 198 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 198 L C 2.373 179.155 176.870 -0.146 0.000 1.078 198 L CA 2.806 57.535 54.840 -0.184 0.000 0.749 198 L CB -1.240 40.728 42.059 -0.153 0.000 0.901 198 L HN 0.348 nan 8.230 nan 0.000 0.433 199 T N 0.269 114.720 114.554 -0.171 0.000 2.684 199 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 199 T C 1.973 176.611 174.700 -0.103 0.000 1.036 199 T CA 2.235 64.267 62.100 -0.114 0.000 1.148 199 T CB -0.365 68.427 68.868 -0.127 0.000 0.863 199 T HN 0.357 nan 8.240 nan 0.000 0.436 200 I N 0.977 121.461 120.570 -0.143 0.000 2.202 200 I HA -0.158 4.011 4.170 -0.001 0.000 0.242 200 I C 2.755 178.765 176.117 -0.179 0.000 1.091 200 I CA 0.919 62.133 61.300 -0.142 0.000 1.368 200 I CB -0.519 37.389 38.000 -0.152 0.000 1.058 200 I HN 0.176 nan 8.210 nan 0.000 0.410 201 S N 0.913 116.466 115.700 -0.245 0.000 2.359 201 S HA -0.114 4.356 4.470 -0.001 0.000 0.223 201 S C 1.248 175.805 174.600 -0.072 0.000 1.039 201 S CA 0.793 58.874 58.200 -0.199 0.000 1.042 201 S CB -0.286 62.855 63.200 -0.099 0.000 0.915 201 S HN 0.122 nan 8.310 nan 0.000 0.439 205 R N 1.185 121.692 120.500 0.011 0.000 3.525 205 R HA -0.163 4.177 4.340 -0.001 0.000 0.276 205 R C -0.665 175.653 176.300 0.029 0.000 1.116 205 R CA 0.425 56.542 56.100 0.028 0.000 0.745 205 R CB -1.707 28.610 30.300 0.028 0.000 1.185 205 R HN 0.119 nan 8.270 nan 0.000 0.454 206 N N 1.323 120.034 118.700 0.018 0.000 2.918 206 N HA 0.097 4.836 4.740 -0.001 0.000 0.247 206 N C 1.299 176.846 175.510 0.062 0.000 1.117 206 N CA -0.180 52.883 53.050 0.023 0.000 1.005 206 N CB 0.397 38.872 38.487 -0.019 0.000 1.297 206 N HN 0.354 nan 8.380 nan 0.000 0.513 207 L N 1.987 123.275 121.223 0.109 0.000 2.079 207 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 207 L C 2.045 179.025 176.870 0.183 0.000 1.081 207 L CA 1.230 56.209 54.840 0.232 0.000 0.752 207 L CB -0.233 41.961 42.059 0.226 0.000 0.896 207 L HN 0.407 nan 8.230 nan 0.000 0.433 208 K N -0.138 120.323 120.400 0.102 0.000 2.032 208 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 208 K C 2.060 178.674 176.600 0.024 0.000 1.048 208 K CA 1.331 57.654 56.287 0.060 0.000 0.927 208 K CB -0.156 32.365 32.500 0.035 0.000 0.712 208 K HN 0.275 nan 8.250 nan 0.000 0.441 209 E N 0.625 120.837 120.200 0.020 0.000 2.107 209 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 209 E C 2.142 178.763 176.600 0.034 0.000 0.982 209 E CA 1.054 57.459 56.400 0.008 0.000 0.809 209 E CB -0.191 29.527 29.700 0.031 0.000 0.756 209 E HN 0.331 nan 8.360 nan 0.000 0.459 210 A N 1.297 124.129 122.820 0.020 0.000 1.902 210 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 210 A C 2.204 179.645 177.584 -0.238 0.000 1.181 210 A CA 1.957 53.969 52.037 -0.043 0.000 0.623 210 A CB -0.568 18.415 19.000 -0.028 0.000 0.818 210 A HN 0.234 nan 8.150 nan 0.000 0.443 211 Q N -1.902 117.703 119.800 -0.324 0.000 2.124 211 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 211 Q C 1.849 177.730 176.000 -0.199 0.000 0.977 211 Q CA 1.999 57.576 55.803 -0.377 0.000 0.850 211 Q CB -0.440 28.182 28.738 -0.193 0.000 0.901 211 Q HN 0.746 nan 8.270 nan 0.000 0.429 212 Y N -0.276 119.860 120.300 -0.273 0.000 2.070 212 Y HA -0.311 4.238 4.550 -0.001 0.000 0.280 212 Y C 1.502 177.183 175.900 -0.365 0.000 1.148 212 Y CA 2.086 59.978 58.100 -0.346 0.000 1.125 212 Y CB -0.590 37.568 38.460 -0.504 0.000 0.975 212 Y HN 0.208 nan 8.280 nan 0.000 0.492 213 Y N -0.009 120.175 120.300 -0.193 0.000 2.274 213 Y HA -0.209 4.341 4.550 -0.001 0.000 0.290 213 Y C 2.492 178.256 175.900 -0.226 0.000 1.145 213 Y CA 1.444 59.373 58.100 -0.286 0.000 1.203 213 Y CB -0.754 37.622 38.460 -0.140 0.000 0.984 213 Y HN 0.172 nan 8.280 nan 0.000 0.533 214 I N 0.077 120.600 120.570 -0.078 0.000 2.142 214 I HA -0.359 3.810 4.170 -0.001 0.000 0.240 214 I C 1.888 177.988 176.117 -0.029 0.000 1.078 214 I CA 1.780 63.051 61.300 -0.049 0.000 1.343 214 I CB -0.560 37.349 38.000 -0.153 0.000 1.046 214 I HN 0.307 nan 8.210 nan 0.000 0.405 215 N N 0.135 118.757 118.700 -0.131 0.000 2.104 215 N HA -0.223 4.516 4.740 -0.001 0.000 0.190 215 N C 1.886 177.329 175.510 -0.112 0.000 1.024 215 N CA 0.939 53.919 53.050 -0.116 0.000 0.853 215 N CB -0.035 38.358 38.487 -0.157 0.000 1.008 215 N HN 0.347 nan 8.380 nan 0.000 0.424 216 Q N 0.359 120.008 119.800 -0.251 0.000 2.084 216 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 216 Q C 1.866 177.871 176.000 0.009 0.000 0.978 216 Q CA 1.138 56.821 55.803 -0.201 0.000 0.844 216 Q CB -0.527 27.918 28.738 -0.490 0.000 0.898 216 Q HN 0.423 nan 8.270 nan 0.000 0.426 217 F N 2.240 122.130 119.950 -0.100 0.000 2.084 217 F HA -0.144 4.382 4.527 -0.001 0.000 0.296 217 F C 2.068 177.869 175.800 0.002 0.000 1.111 217 F CA 1.313 59.293 58.000 -0.034 0.000 1.224 217 F CB -0.032 38.944 39.000 -0.041 0.000 0.991 217 F HN -0.009 nan 8.300 nan 0.000 0.471 218 E N -0.385 119.781 120.200 -0.056 0.000 2.130 218 E HA -0.320 4.029 4.350 -0.001 0.000 0.196 218 E C 2.114 178.632 176.600 -0.135 0.000 0.998 218 E CA 1.744 58.068 56.400 -0.127 0.000 0.806 218 E CB -0.950 28.752 29.700 0.004 0.000 0.738 218 E HN 0.634 nan 8.360 nan 0.000 0.459 219 H N 0.830 119.818 119.070 -0.137 0.000 2.422 219 H HA -0.028 4.527 4.556 -0.001 0.000 0.298 219 H C 2.115 177.373 175.328 -0.117 0.000 1.098 219 H CA 1.223 57.211 56.048 -0.100 0.000 1.315 219 H CB -0.309 29.416 29.762 -0.063 0.000 1.382 219 H HN 0.057 nan 8.280 nan 0.000 0.523 220 L N 0.205 121.254 121.223 -0.290 0.000 2.079 220 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 220 L C 2.293 178.964 176.870 -0.332 0.000 1.081 220 L CA 1.690 56.340 54.840 -0.317 0.000 0.752 220 L CB -0.419 41.479 42.059 -0.268 0.000 0.896 220 L HN 0.331 nan 8.230 nan 0.000 0.433 221 K N -0.357 119.837 120.400 -0.345 0.000 2.360 221 K HA -0.133 4.186 4.320 -0.001 0.000 0.201 221 K C 1.925 178.407 176.600 -0.197 0.000 1.046 221 K CA 1.702 57.840 56.287 -0.249 0.000 0.945 221 K CB -0.241 32.127 32.500 -0.221 0.000 0.750 221 K HN 0.497 nan 8.250 nan 0.000 0.464 222 T N -1.315 113.090 114.554 -0.247 0.000 3.081 222 T HA 0.139 4.489 4.350 -0.001 0.000 0.255 222 T C 0.882 175.468 174.700 -0.191 0.000 1.113 222 T CA -0.144 61.840 62.100 -0.194 0.000 1.082 222 T CB -0.219 68.542 68.868 -0.180 0.000 0.939 222 T HN -0.044 nan 8.240 nan 0.000 0.506 223 I N 1.671 122.100 120.570 -0.235 0.000 2.696 223 I HA 0.190 4.360 4.170 -0.001 0.000 0.284 223 I C 0.587 176.637 176.117 -0.112 0.000 1.129 223 I CA -0.551 60.646 61.300 -0.170 0.000 1.410 223 I CB 0.656 38.557 38.000 -0.164 0.000 1.399 223 I HN 0.068 nan 8.210 nan 0.000 0.579 224 K N 5.069 125.415 120.400 -0.090 0.000 2.276 224 K HA 0.110 4.430 4.320 -0.001 0.000 0.283 224 K C 0.272 176.834 176.600 -0.063 0.000 1.044 224 K CA -0.148 56.097 56.287 -0.069 0.000 0.944 224 K CB 0.359 32.823 32.500 -0.060 0.000 1.012 224 K HN 0.637 nan 8.250 nan 0.000 0.472 225 N N 1.277 119.949 118.700 -0.046 0.000 2.778 225 N HA -0.265 4.474 4.740 -0.001 0.000 0.249 225 N C -0.205 175.296 175.510 -0.016 0.000 1.069 225 N CA 0.790 53.823 53.050 -0.028 0.000 0.831 225 N CB -1.401 37.072 38.487 -0.024 0.000 1.142 225 N HN 0.528 nan 8.380 nan 0.000 0.573 226 I N 1.202 121.754 120.570 -0.031 0.000 2.754 226 I HA 0.016 4.186 4.170 -0.001 0.000 0.285 226 I C 0.207 176.323 176.117 -0.001 0.000 1.166 226 I CA 0.430 61.722 61.300 -0.013 0.000 1.417 226 I CB 0.720 38.690 38.000 -0.051 0.000 1.382 226 I HN 0.057 nan 8.210 nan 0.000 0.588 227 S N 7.851 123.568 115.700 0.029 0.000 2.532 227 S HA 0.498 4.968 4.470 -0.001 0.000 0.318 227 S C -0.312 174.308 174.600 0.033 0.000 1.083 227 S CA -0.576 57.641 58.200 0.028 0.000 1.131 227 S CB 0.195 63.424 63.200 0.048 0.000 0.973 227 S HN 0.313 nan 8.310 nan 0.000 0.468 228 I N 3.580 124.159 120.570 0.016 0.000 2.428 228 I HA 0.194 4.364 4.170 -0.001 0.000 0.289 228 I C 0.790 176.943 176.117 0.060 0.000 1.019 228 I CA -0.397 60.937 61.300 0.055 0.000 1.351 228 I CB 0.484 38.496 38.000 0.019 0.000 1.412 228 I HN 0.539 nan 8.210 nan 0.000 0.513 229 N N 4.514 123.277 118.700 0.104 0.000 2.420 229 N HA 0.064 4.803 4.740 -0.001 0.000 0.262 229 N C 1.115 176.637 175.510 0.021 0.000 1.144 229 N CA 0.146 53.180 53.050 -0.027 0.000 0.952 229 N CB 1.624 39.959 38.487 -0.253 0.000 1.081 229 N HN 0.812 nan 8.380 nan 0.000 0.480 230 G N 3.283 112.008 108.800 -0.125 0.000 2.450 230 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.220 230 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.220 230 G C 0.808 175.670 174.900 -0.063 0.000 1.130 230 G CA 0.798 45.814 45.100 -0.141 0.000 0.760 230 G HN 0.653 nan 8.290 nan 0.000 0.557 231 Y N -0.514 119.843 120.300 0.095 0.000 2.220 231 Y HA 0.045 4.594 4.550 -0.001 0.000 0.291 231 Y C 2.567 178.660 175.900 0.323 0.000 1.129 231 Y CA 0.531 58.762 58.100 0.218 0.000 1.161 231 Y CB -0.694 37.846 38.460 0.134 0.000 0.997 231 Y HN 0.303 nan 8.280 nan 0.000 0.522 232 Y N -0.384 120.046 120.300 0.215 0.000 2.200 232 Y HA -0.268 4.281 4.550 -0.001 0.000 0.290 232 Y C 2.377 178.258 175.900 -0.032 0.000 1.137 232 Y CA 0.594 58.718 58.100 0.040 0.000 1.163 232 Y CB -0.145 38.322 38.460 0.012 0.000 0.988 232 Y HN 0.116 nan 8.280 nan 0.000 0.518 233 D N 0.728 121.317 120.400 0.315 0.000 2.123 233 D HA -0.183 4.456 4.640 -0.001 0.000 0.196 233 D C 1.998 178.419 176.300 0.201 0.000 0.992 233 D CA 0.964 55.160 54.000 0.326 0.000 0.833 233 D CB -0.221 40.767 40.800 0.313 0.000 0.954 233 D HN 0.174 nan 8.370 nan 0.000 0.455 234 L N 0.919 122.265 121.223 0.205 0.000 2.056 234 L HA -0.016 4.324 4.340 -0.001 0.000 0.207 234 L C 2.229 179.277 176.870 0.296 0.000 1.078 234 L CA 1.756 56.704 54.840 0.180 0.000 0.749 234 L CB -0.737 41.367 42.059 0.076 0.000 0.901 234 L HN 0.072 nan 8.230 nan 0.000 0.433 235 E N -0.558 119.868 120.200 0.377 0.000 2.072 235 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 235 E C 2.274 178.961 176.600 0.144 0.000 0.985 235 E CA 1.398 57.957 56.400 0.265 0.000 0.801 235 E CB -0.134 29.628 29.700 0.105 0.000 0.750 235 E HN 0.575 nan 8.360 nan 0.000 0.452 236 I N 1.348 121.907 120.570 -0.018 0.000 2.394 236 I HA -0.239 3.930 4.170 -0.001 0.000 0.251 236 I C 2.482 178.605 176.117 0.010 0.000 1.136 236 I CA 0.543 61.764 61.300 -0.133 0.000 1.425 236 I CB -0.327 37.359 38.000 -0.523 0.000 1.079 236 I HN 0.203 nan 8.210 nan 0.000 0.425 237 N N 0.558 119.309 118.700 0.085 0.000 2.244 237 N HA -0.250 4.489 4.740 -0.001 0.000 0.183 237 N C 1.967 177.537 175.510 0.099 0.000 1.016 237 N CA 1.327 54.438 53.050 0.101 0.000 0.866 237 N CB -0.025 38.529 38.487 0.112 0.000 0.980 237 N HN 0.427 nan 8.380 nan 0.000 0.430 238 Y N 1.399 121.718 120.300 0.031 0.000 2.200 238 Y HA -0.051 4.498 4.550 -0.001 0.000 0.290 238 Y C 2.204 178.098 175.900 -0.010 0.000 1.137 238 Y CA 1.295 59.404 58.100 0.014 0.000 1.163 238 Y CB -0.446 38.045 38.460 0.052 0.000 0.988 238 Y HN -0.027 nan 8.280 nan 0.000 0.518 239 L N 0.517 121.748 121.223 0.013 0.000 2.141 239 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 239 L C 2.574 179.407 176.870 -0.061 0.000 1.094 239 L CA 1.722 56.517 54.840 -0.076 0.000 0.763 239 L CB -0.523 41.548 42.059 0.020 0.000 0.908 239 L HN 0.192 nan 8.230 nan 0.000 0.437 240 K N -0.341 120.050 120.400 -0.016 0.000 2.025 240 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 240 K C 2.279 178.926 176.600 0.079 0.000 1.049 240 K CA 1.099 57.421 56.287 0.059 0.000 0.933 240 K CB 0.097 32.631 32.500 0.056 0.000 0.714 240 K HN 0.178 nan 8.250 nan 0.000 0.438 241 Q N 0.538 120.313 119.800 -0.042 0.000 2.096 241 Q HA -0.161 4.179 4.340 -0.001 0.000 0.204 241 Q C 2.119 178.056 176.000 -0.106 0.000 0.982 241 Q CA 1.127 56.883 55.803 -0.079 0.000 0.850 241 Q CB -0.216 28.426 28.738 -0.161 0.000 0.901 241 Q HN 0.392 nan 8.270 nan 0.000 0.422 242 I N 0.126 120.545 120.570 -0.251 0.000 2.286 242 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 242 I C 2.275 178.413 176.117 0.036 0.000 1.115 242 I CA 1.056 62.239 61.300 -0.195 0.000 1.392 242 I CB -1.264 36.530 38.000 -0.345 0.000 1.065 242 I HN 0.191 nan 8.210 nan 0.000 0.418 243 Y N 2.325 122.588 120.300 -0.062 0.000 2.089 243 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 243 Y C 2.708 178.614 175.900 0.010 0.000 1.139 243 Y CA 1.915 60.005 58.100 -0.017 0.000 1.123 243 Y CB -0.633 37.814 38.460 -0.022 0.000 0.980 243 Y HN 0.218 nan 8.280 nan 0.000 0.493 244 Q N -0.959 118.771 119.800 -0.117 0.000 2.112 244 Q HA -0.229 4.110 4.340 -0.001 0.000 0.206 244 Q C 2.186 178.111 176.000 -0.125 0.000 0.987 244 Q CA 2.041 57.731 55.803 -0.188 0.000 0.858 244 Q CB -0.574 28.164 28.738 -0.000 0.000 0.905 244 Q HN 0.600 nan 8.270 nan 0.000 0.420 245 F N 1.025 120.880 119.950 -0.159 0.000 2.134 245 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 245 F C 1.669 177.393 175.800 -0.127 0.000 1.097 245 F CA 1.171 59.099 58.000 -0.120 0.000 1.264 245 F CB -0.056 38.889 39.000 -0.091 0.000 1.001 245 F HN -0.042 nan 8.300 nan 0.000 0.479 246 L N -0.550 120.601 121.223 -0.121 0.000 2.362 246 L HA -0.166 4.174 4.340 -0.001 0.000 0.219 246 L C 2.071 178.779 176.870 -0.271 0.000 1.134 246 L CA 1.330 56.054 54.840 -0.193 0.000 0.807 246 L CB -0.882 41.146 42.059 -0.052 0.000 0.927 246 L HN 0.178 nan 8.230 nan 0.000 0.447 247 T N -0.883 113.467 114.554 -0.339 0.000 2.894 247 T HA -0.064 4.285 4.350 -0.001 0.000 0.258 247 T C 0.970 175.530 174.700 -0.234 0.000 1.043 247 T CA 1.420 63.329 62.100 -0.318 0.000 1.141 247 T CB 0.003 68.607 68.868 -0.440 0.000 0.873 247 T HN 0.488 nan 8.240 nan 0.000 0.449 248 D N -1.149 119.104 120.400 -0.244 0.000 2.567 248 D HA 0.071 4.711 4.640 -0.001 0.000 0.268 248 D C -0.302 175.861 176.300 -0.227 0.000 1.448 248 D CA -0.276 53.611 54.000 -0.189 0.000 0.811 248 D CB -0.111 40.616 40.800 -0.122 0.000 1.192 248 D HN -0.130 nan 8.370 nan 0.000 0.488 249 K N 0.648 120.790 120.400 -0.431 0.000 3.257 249 K HA -0.239 4.081 4.320 -0.001 0.000 0.270 249 K C -0.307 176.190 176.600 -0.172 0.000 0.984 249 K CA 0.402 56.318 56.287 -0.619 0.000 0.739 249 K CB -2.417 29.858 32.500 -0.376 0.000 1.351 249 K HN 0.537 nan 8.250 nan 0.000 0.463 250 N N 1.215 119.903 118.700 -0.019 0.000 2.458 250 N HA 0.113 4.853 4.740 -0.001 0.000 0.270 250 N C 1.434 177.090 175.510 0.244 0.000 1.102 250 N CA -0.423 52.686 53.050 0.098 0.000 0.967 250 N CB 0.465 38.992 38.487 0.066 0.000 1.078 250 N HN 0.044 nan 8.380 nan 0.000 0.471 251 I N 2.029 122.701 120.570 0.169 0.000 2.315 251 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 251 I C 1.204 177.394 176.117 0.122 0.000 1.117 251 I CA 1.027 62.417 61.300 0.151 0.000 1.404 251 I CB -0.830 37.226 38.000 0.094 0.000 1.071 251 I HN 0.642 nan 8.210 nan 0.000 0.419 252 D N 0.863 121.319 120.400 0.093 0.000 2.149 252 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 252 D C 2.314 178.652 176.300 0.062 0.000 0.990 252 D CA 1.264 55.304 54.000 0.067 0.000 0.839 252 D CB 0.034 40.864 40.800 0.050 0.000 0.948 252 D HN 0.229 nan 8.370 nan 0.000 0.460 253 S N 0.039 115.791 115.700 0.086 0.000 2.348 253 S HA -0.191 4.278 4.470 -0.001 0.000 0.221 253 S C 1.859 176.443 174.600 -0.026 0.000 1.033 253 S CA 0.717 58.950 58.200 0.055 0.000 1.010 253 S CB -0.469 62.803 63.200 0.119 0.000 0.891 253 S HN 0.322 nan 8.310 nan 0.000 0.442 254 Y N 2.277 122.472 120.300 -0.175 0.000 2.128 254 Y HA -0.139 4.411 4.550 -0.000 0.000 0.284 254 Y C 1.989 177.749 175.900 -0.233 0.000 1.154 254 Y CA 1.418 59.261 58.100 -0.428 0.000 1.149 254 Y CB -0.439 37.593 38.460 -0.714 0.000 0.976 254 Y HN 0.149 nan 8.280 nan 0.000 0.505 255 L N -0.071 121.203 121.223 0.084 0.000 2.079 255 L HA -0.291 4.049 4.340 -0.001 0.000 0.210 255 L C 2.136 179.003 176.870 -0.005 0.000 1.081 255 L CA 1.396 56.273 54.840 0.062 0.000 0.752 255 L CB -0.737 41.365 42.059 0.071 0.000 0.896 255 L HN 0.314 nan 8.230 nan 0.000 0.433 256 N N 0.474 119.161 118.700 -0.021 0.000 2.120 256 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 256 N C 1.911 177.402 175.510 -0.032 0.000 1.024 256 N CA 1.608 54.647 53.050 -0.018 0.000 0.852 256 N CB -0.273 38.206 38.487 -0.014 0.000 1.003 256 N HN 0.325 nan 8.380 nan 0.000 0.424 257 A N 0.828 123.568 122.820 -0.134 0.000 1.902 257 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 257 A C 2.508 180.119 177.584 0.046 0.000 1.181 257 A CA 1.310 53.269 52.037 -0.130 0.000 0.623 257 A CB -0.720 17.955 19.000 -0.543 0.000 0.818 257 A HN 0.116 nan 8.150 nan 0.000 0.443 258 V N 0.756 120.614 119.914 -0.093 0.000 2.427 258 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 258 V C 2.389 178.513 176.094 0.050 0.000 1.051 258 V CA 2.212 64.500 62.300 -0.019 0.000 1.048 258 V CB -1.105 30.714 31.823 -0.007 0.000 0.666 258 V HN 0.739 nan 8.190 nan 0.000 0.456 259 N N 0.429 119.154 118.700 0.041 0.000 2.188 259 N HA -0.092 4.648 4.740 -0.001 0.000 0.184 259 N C 1.613 177.148 175.510 0.042 0.000 1.018 259 N CA 1.439 54.515 53.050 0.043 0.000 0.858 259 N CB -0.224 38.280 38.487 0.028 0.000 0.989 259 N HN 0.476 nan 8.380 nan 0.000 0.426 260 I N 0.135 120.746 120.570 0.067 0.000 2.315 260 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 260 I C 1.901 178.072 176.117 0.089 0.000 1.117 260 I CA 0.722 62.053 61.300 0.051 0.000 1.404 260 I CB -0.185 37.913 38.000 0.164 0.000 1.071 260 I HN 0.189 nan 8.210 nan 0.000 0.419 261 I N 0.783 121.444 120.570 0.152 0.000 2.163 261 I HA -0.343 3.826 4.170 -0.001 0.000 0.243 261 I C 2.335 178.580 176.117 0.214 0.000 1.085 261 I CA 1.747 63.133 61.300 0.143 0.000 1.347 261 I CB -0.599 37.377 38.000 -0.040 0.000 1.044 261 I HN 0.319 nan 8.210 nan 0.000 0.408 262 N N 1.256 120.044 118.700 0.146 0.000 2.104 262 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 262 N C 1.775 177.337 175.510 0.088 0.000 1.024 262 N CA 1.356 54.496 53.050 0.150 0.000 0.853 262 N CB -0.039 38.514 38.487 0.111 0.000 1.008 262 N HN 0.145 nan 8.380 nan 0.000 0.424 263 I N 0.023 120.595 120.570 0.003 0.000 2.264 263 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 263 I C 1.413 177.470 176.117 -0.099 0.000 1.111 263 I CA 1.082 62.322 61.300 -0.100 0.000 1.382 263 I CB -1.188 36.675 38.000 -0.227 0.000 1.060 263 I HN 0.137 nan 8.210 nan 0.000 0.418 264 F N 1.157 121.136 119.950 0.049 0.000 2.216 264 F HA -0.182 4.345 4.527 -0.001 0.000 0.300 264 F C 2.536 178.319 175.800 -0.027 0.000 1.085 264 F CA 1.361 59.384 58.000 0.038 0.000 1.326 264 F CB -0.555 38.468 39.000 0.040 0.000 1.027 264 F HN 0.076 nan 8.300 nan 0.000 0.497 265 K N 0.794 121.246 120.400 0.085 0.000 2.021 265 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 265 K C 2.152 178.683 176.600 -0.114 0.000 1.047 265 K CA 1.183 57.315 56.287 -0.258 0.000 0.943 265 K CB -0.330 31.855 32.500 -0.524 0.000 0.725 265 K HN 0.182 nan 8.250 nan 0.000 0.439 266 I N 2.134 122.675 120.570 -0.047 0.000 2.248 266 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 266 I C 2.225 178.332 176.117 -0.017 0.000 1.107 266 I CA 1.411 62.695 61.300 -0.027 0.000 1.373 266 I CB -0.298 37.693 38.000 -0.015 0.000 1.055 266 I HN 0.361 nan 8.210 nan 0.000 0.418 267 I N -2.296 118.274 120.570 -0.001 0.000 3.793 267 I HA 0.350 4.520 4.170 -0.001 0.000 0.315 267 I C 1.405 177.541 176.117 0.032 0.000 1.275 267 I CA 0.702 62.017 61.300 0.025 0.000 1.214 267 I CB 0.117 38.150 38.000 0.054 0.000 1.018 267 I HN 0.261 nan 8.210 nan 0.000 0.439 268 G N 1.834 110.635 108.800 0.001 0.000 2.157 268 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.248 268 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.248 268 G C 0.196 175.084 174.900 -0.022 0.000 0.979 268 G CA -0.192 44.894 45.100 -0.022 0.000 0.650 268 G HN 0.318 nan 8.290 nan 0.000 0.529 269 K N 0.947 121.364 120.400 0.029 0.000 2.449 269 K HA 0.231 4.550 4.320 -0.001 0.000 0.237 269 K C 1.432 178.002 176.600 -0.050 0.000 1.265 269 K CA 0.101 56.374 56.287 -0.022 0.000 1.193 269 K CB 0.816 33.353 32.500 0.062 0.000 1.515 269 K HN 0.483 nan 8.250 nan 0.000 0.259 270 E N 1.768 121.924 120.200 -0.073 0.000 2.065 270 E HA -0.236 4.114 4.350 -0.001 0.000 0.201 270 E C 0.891 177.451 176.600 -0.067 0.000 1.016 270 E CA 1.859 58.215 56.400 -0.073 0.000 0.818 270 E CB 0.204 29.859 29.700 -0.075 0.000 0.749 270 E HN 0.349 nan 8.360 nan 0.000 0.453 271 D N -0.374 119.962 120.400 -0.107 0.000 2.097 271 D HA -0.145 4.495 4.640 -0.001 0.000 0.195 271 D C 2.179 178.365 176.300 -0.189 0.000 0.989 271 D CA 1.223 55.146 54.000 -0.128 0.000 0.827 271 D CB -0.232 40.490 40.800 -0.131 0.000 0.966 271 D HN 0.305 nan 8.370 nan 0.000 0.456 272 I N 0.558 120.963 120.570 -0.275 0.000 2.286 272 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 272 I C 2.520 178.365 176.117 -0.454 0.000 1.115 272 I CA 0.931 61.950 61.300 -0.468 0.000 1.392 272 I CB -0.330 37.190 38.000 -0.799 0.000 1.065 272 I HN 0.165 nan 8.210 nan 0.000 0.418 273 H N 1.648 120.499 119.070 -0.366 0.000 2.321 273 H HA -0.192 4.363 4.556 -0.001 0.000 0.300 273 H C 2.397 177.589 175.328 -0.228 0.000 1.087 273 H CA 1.659 57.552 56.048 -0.259 0.000 1.319 273 H CB -0.047 29.605 29.762 -0.183 0.000 1.379 273 H HN 0.149 nan 8.280 nan 0.000 0.501 274 R N 0.608 121.048 120.500 -0.100 0.000 2.081 274 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 274 R C 2.582 178.793 176.300 -0.149 0.000 1.131 274 R CA 1.393 57.434 56.100 -0.099 0.000 0.960 274 R CB -0.614 29.658 30.300 -0.046 0.000 0.856 274 R HN 0.286 nan 8.270 nan 0.000 0.436 275 S N 0.335 115.922 115.700 -0.187 0.000 2.356 275 S HA -0.099 4.370 4.470 -0.001 0.000 0.223 275 S C 1.915 176.386 174.600 -0.215 0.000 1.032 275 S CA 0.986 59.077 58.200 -0.183 0.000 1.005 275 S CB -0.079 62.991 63.200 -0.216 0.000 0.867 275 S HN 0.259 nan 8.310 nan 0.000 0.449 276 L N 1.291 122.304 121.223 -0.349 0.000 2.156 276 L HA 0.103 4.443 4.340 -0.001 0.000 0.208 276 L C 2.417 179.120 176.870 -0.278 0.000 1.095 276 L CA 0.998 55.576 54.840 -0.437 0.000 0.770 276 L CB -1.152 40.476 42.059 -0.719 0.000 0.914 276 L HN 0.198 nan 8.230 nan 0.000 0.439 277 V N -0.509 119.250 119.914 -0.257 0.000 2.427 277 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 277 V C 2.320 178.454 176.094 0.067 0.000 1.051 277 V CA 1.453 63.685 62.300 -0.114 0.000 1.048 277 V CB -0.280 31.471 31.823 -0.120 0.000 0.666 277 V HN 0.506 nan 8.190 nan 0.000 0.456 278 E N -0.587 119.682 120.200 0.115 0.000 2.076 278 E HA -0.186 4.164 4.350 -0.001 0.000 0.190 278 E C 2.262 178.912 176.600 0.083 0.000 0.979 278 E CA 0.813 57.368 56.400 0.259 0.000 0.807 278 E CB -0.144 29.675 29.700 0.199 0.000 0.761 278 E HN 0.516 nan 8.360 nan 0.000 0.454 279 E N 1.304 121.513 120.200 0.015 0.000 2.051 279 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 279 E C 2.172 178.790 176.600 0.031 0.000 0.991 279 E CA 0.778 57.189 56.400 0.018 0.000 0.799 279 E CB -0.020 29.684 29.700 0.006 0.000 0.748 279 E HN 0.158 nan 8.360 nan 0.000 0.449 280 L N 1.005 122.244 121.223 0.027 0.000 2.093 280 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 280 L C 2.329 179.181 176.870 -0.031 0.000 1.085 280 L CA 1.871 56.713 54.840 0.004 0.000 0.755 280 L CB -0.766 41.282 42.059 -0.018 0.000 0.904 280 L HN 0.052 nan 8.230 nan 0.000 0.435 281 T N -0.311 114.187 114.554 -0.092 0.000 2.674 281 T HA -0.197 4.152 4.350 -0.001 0.000 0.265 281 T C 1.866 176.492 174.700 -0.122 0.000 1.039 281 T CA 1.893 63.867 62.100 -0.211 0.000 1.150 281 T CB -0.106 68.376 68.868 -0.643 0.000 0.864 281 T HN 0.360 nan 8.240 nan 0.000 0.427 282 K N 0.541 120.898 120.400 -0.072 0.000 2.026 282 K HA -0.001 4.318 4.320 -0.001 0.000 0.208 282 K C 2.256 178.872 176.600 0.026 0.000 1.048 282 K CA 0.950 57.230 56.287 -0.012 0.000 0.929 282 K CB -0.271 32.238 32.500 0.016 0.000 0.713 282 K HN 0.184 nan 8.250 nan 0.000 0.439 283 I N 1.618 122.210 120.570 0.036 0.000 2.145 283 I HA -0.312 3.857 4.170 -0.001 0.000 0.244 283 I C 2.167 178.358 176.117 0.123 0.000 1.075 283 I CA 1.617 62.959 61.300 0.069 0.000 1.332 283 I CB -0.999 37.028 38.000 0.046 0.000 1.033 283 I HN 0.106 nan 8.210 nan 0.000 0.410 284 S N 0.748 116.522 115.700 0.124 0.000 2.368 284 S HA -0.059 4.410 4.470 -0.001 0.000 0.224 284 S C 2.180 176.891 174.600 0.186 0.000 1.029 284 S CA 1.100 59.423 58.200 0.205 0.000 0.988 284 S CB -0.300 63.017 63.200 0.195 0.000 0.838 284 S HN 0.560 nan 8.310 nan 0.000 0.462 285 A N 1.595 124.471 122.820 0.095 0.000 2.076 285 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 285 A C 1.999 179.629 177.584 0.078 0.000 1.160 285 A CA 1.362 53.438 52.037 0.065 0.000 0.653 285 A CB -0.339 18.672 19.000 0.019 0.000 0.801 285 A HN 0.450 nan 8.150 nan 0.000 0.455 286 K N -0.571 119.887 120.400 0.095 0.000 2.186 286 K HA -0.003 4.316 4.320 -0.001 0.000 0.202 286 K C 0.719 177.388 176.600 0.116 0.000 1.052 286 K CA 0.860 57.199 56.287 0.087 0.000 0.965 286 K CB 0.106 32.653 32.500 0.078 0.000 0.746 286 K HN 0.343 nan 8.250 nan 0.000 0.457 287 E N 1.138 121.456 120.200 0.197 0.000 2.403 287 E HA 0.017 4.367 4.350 -0.001 0.000 0.188 287 E C -0.537 176.231 176.600 0.280 0.000 1.056 287 E CA 0.065 56.633 56.400 0.279 0.000 0.892 287 E CB 0.355 30.327 29.700 0.454 0.000 1.049 287 E HN 0.016 nan 8.360 nan 0.000 0.465 288 K N 0.230 120.718 120.400 0.147 0.000 3.451 288 K HA -0.196 4.123 4.320 -0.001 0.000 0.273 288 K C -0.756 175.808 176.600 -0.061 0.000 0.944 288 K CA 0.707 57.008 56.287 0.023 0.000 0.734 288 K CB -2.158 30.307 32.500 -0.060 0.000 1.437 288 K HN 0.128 nan 8.250 nan 0.000 0.454 289 F N -0.665 119.297 119.950 0.020 0.000 2.569 289 F HA 0.222 4.748 4.527 -0.001 0.000 0.312 289 F C 0.565 176.351 175.800 -0.024 0.000 1.109 289 F CA -0.539 57.456 58.000 -0.009 0.000 0.919 289 F CB 1.951 40.953 39.000 0.003 0.000 1.211 289 F HN -0.138 nan 8.300 nan 0.000 0.446 290 T N 5.019 119.664 114.554 0.152 0.000 2.743 290 T HA 0.380 4.730 4.350 -0.001 0.000 0.293 290 T C -2.307 172.446 174.700 0.089 0.000 0.945 290 T CA -1.190 60.960 62.100 0.082 0.000 1.030 290 T CB 0.891 69.780 68.868 0.034 0.000 0.912 290 T HN 0.168 nan 8.240 nan 0.000 0.483 291 P HA 0.201 nan 4.420 nan 0.000 0.271 291 P C -2.364 174.993 177.300 0.094 0.000 1.238 291 P CA -1.055 62.118 63.100 0.122 0.000 0.794 291 P CB -0.330 31.421 31.700 0.085 0.000 0.959 292 P HA -0.023 nan 4.420 nan 0.000 0.271 292 P C 0.883 178.227 177.300 0.073 0.000 1.244 292 P CA -0.231 62.928 63.100 0.098 0.000 0.793 292 P CB 0.363 32.142 31.700 0.131 0.000 0.984 293 K N 2.071 122.502 120.400 0.053 0.000 1.991 293 K HA -0.235 4.084 4.320 -0.001 0.000 0.212 293 K C 1.653 178.265 176.600 0.020 0.000 1.049 293 K CA 2.063 58.367 56.287 0.028 0.000 0.932 293 K CB -1.504 31.005 32.500 0.015 0.000 0.717 293 K HN 0.549 nan 8.250 nan 0.000 0.441 294 E N 1.410 121.634 120.200 0.040 0.000 2.055 294 E HA -0.255 4.094 4.350 -0.001 0.000 0.209 294 E C 2.092 178.763 176.600 0.119 0.000 1.036 294 E CA 3.036 59.467 56.400 0.052 0.000 0.849 294 E CB -0.138 29.658 29.700 0.160 0.000 0.767 294 E HN 0.234 nan 8.360 nan 0.000 0.461 295 V N -0.024 120.013 119.914 0.205 0.000 2.343 295 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 295 V C 2.593 178.814 176.094 0.211 0.000 1.051 295 V CA 2.672 65.124 62.300 0.254 0.000 1.036 295 V CB -1.839 30.068 31.823 0.140 0.000 0.654 295 V HN 0.504 nan 8.190 nan 0.000 0.451 296 T N -3.000 111.625 114.554 0.118 0.000 2.915 296 T HA -0.140 4.210 4.350 -0.001 0.000 0.269 296 T C 1.785 176.557 174.700 0.120 0.000 1.071 296 T CA 1.755 63.920 62.100 0.109 0.000 1.132 296 T CB -0.445 68.455 68.868 0.053 0.000 0.878 296 T HN 0.373 nan 8.240 nan 0.000 0.479 297 M N 0.881 120.495 119.600 0.023 0.000 2.077 297 M HA 0.131 4.611 4.480 -0.001 0.000 0.261 297 M C 1.798 178.080 176.300 -0.030 0.000 1.070 297 M CA 1.226 56.481 55.300 -0.075 0.000 1.125 297 M CB -0.841 31.608 32.600 -0.251 0.000 1.339 297 M HN 0.370 nan 8.290 nan 0.000 0.409 298 Y N -1.900 118.473 120.300 0.122 0.000 2.070 298 Y HA -0.334 4.215 4.550 -0.001 0.000 0.279 298 Y C 2.355 178.321 175.900 0.111 0.000 1.134 298 Y CA 2.175 60.350 58.100 0.124 0.000 1.113 298 Y CB -1.236 37.339 38.460 0.190 0.000 0.981 298 Y HN 0.296 nan 8.280 nan 0.000 0.487 299 Y N 1.315 121.737 120.300 0.203 0.000 2.029 299 Y HA -0.453 4.096 4.550 -0.001 0.000 0.269 299 Y C 2.449 178.388 175.900 0.066 0.000 1.201 299 Y CA 2.312 60.471 58.100 0.098 0.000 1.115 299 Y CB -0.740 37.759 38.460 0.065 0.000 0.945 299 Y HN 0.259 nan 8.280 nan 0.000 0.497 300 E N 0.553 120.877 120.200 0.206 0.000 2.208 300 E HA -0.246 4.104 4.350 -0.001 0.000 0.202 300 E C 0.443 177.005 176.600 -0.065 0.000 1.014 300 E CA 1.122 57.570 56.400 0.079 0.000 0.819 300 E CB -0.193 29.578 29.700 0.118 0.000 0.735 300 E HN 0.522 nan 8.360 nan 0.000 0.469 301 N N 0.000 118.677 118.700 -0.038 0.000 1.763 301 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 301 N CA 0.000 53.026 53.050 -0.041 0.000 0.885 301 N CB 0.000 38.499 38.487 0.020 0.000 1.341 301 N HN 0.000 nan 8.380 nan 0.000 0.667