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 3e3g_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XHQTPHYLWI ACSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 D N 3.045 123.462 120.400 0.029 0.000 5.834 2 D HA -0.296 4.344 4.640 -0.000 0.000 0.205 2 D C 1.044 177.368 176.300 0.039 0.000 1.697 2 D CA 3.232 57.249 54.000 0.030 0.000 0.814 2 D CB 0.224 41.034 40.800 0.018 0.000 0.832 2 D HN 0.726 nan 8.370 nan 0.000 0.753 3 K N -0.728 119.691 120.400 0.032 0.000 2.089 3 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 3 K C 2.152 178.780 176.600 0.048 0.000 1.048 3 K CA 1.432 57.736 56.287 0.029 0.000 0.926 3 K CB -0.138 32.372 32.500 0.016 0.000 0.714 3 K HN 0.354 nan 8.250 nan 0.000 0.448 4 I N 1.610 122.225 120.570 0.074 0.000 2.286 4 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 4 I C 1.907 178.172 176.117 0.248 0.000 1.104 4 I CA 1.468 62.851 61.300 0.138 0.000 1.397 4 I CB -0.860 37.240 38.000 0.166 0.000 1.072 4 I HN 0.155 nan 8.210 nan 0.000 0.417 5 K N 0.442 120.946 120.400 0.173 0.000 2.032 5 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 5 K C 2.118 178.810 176.600 0.152 0.000 1.048 5 K CA 1.496 57.876 56.287 0.154 0.000 0.927 5 K CB -0.276 32.261 32.500 0.062 0.000 0.712 5 K HN 0.136 nan 8.250 nan 0.000 0.441 6 Q N 1.413 121.271 119.800 0.096 0.000 2.096 6 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 6 Q C 1.929 177.978 176.000 0.080 0.000 0.982 6 Q CA 1.386 57.232 55.803 0.071 0.000 0.850 6 Q CB -0.289 28.473 28.738 0.040 0.000 0.901 6 Q HN 0.331 nan 8.270 nan 0.000 0.422 7 L N -0.928 120.336 121.223 0.068 0.000 2.046 7 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 7 L C 1.858 178.722 176.870 -0.009 0.000 1.077 7 L CA 1.143 55.980 54.840 -0.006 0.000 0.747 7 L CB -0.230 41.786 42.059 -0.072 0.000 0.896 7 L HN 0.286 nan 8.230 nan 0.000 0.432 8 F N -0.534 119.445 119.950 0.049 0.000 2.171 8 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 8 F C 2.465 178.340 175.800 0.126 0.000 1.090 8 F CA 1.251 59.302 58.000 0.085 0.000 1.293 8 F CB -0.621 38.422 39.000 0.072 0.000 1.013 8 F HN 0.130 nan 8.300 nan 0.000 0.486 9 A N 0.193 123.168 122.820 0.258 0.000 1.873 9 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 9 A C 2.035 179.733 177.584 0.189 0.000 1.186 9 A CA 1.806 53.951 52.037 0.181 0.000 0.616 9 A CB -0.831 18.223 19.000 0.090 0.000 0.823 9 A HN 0.328 nan 8.150 nan 0.000 0.442 10 N N 0.704 119.485 118.700 0.134 0.000 2.094 10 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 10 N C 1.667 177.282 175.510 0.175 0.000 1.023 10 N CA 1.628 54.747 53.050 0.115 0.000 0.857 10 N CB -0.622 37.890 38.487 0.042 0.000 1.013 10 N HN 0.727 nan 8.380 nan 0.000 0.426 11 N N -0.447 118.355 118.700 0.169 0.000 2.135 11 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 11 N C 1.776 177.475 175.510 0.315 0.000 1.027 11 N CA 0.692 53.883 53.050 0.234 0.000 0.849 11 N CB -0.263 38.291 38.487 0.113 0.000 1.002 11 N HN 0.287 nan 8.380 nan 0.000 0.425 12 Y N 1.419 121.825 120.300 0.176 0.000 2.151 12 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 12 Y C 3.067 179.032 175.900 0.108 0.000 1.166 12 Y CA 2.145 60.328 58.100 0.138 0.000 1.163 12 Y CB -0.414 38.121 38.460 0.125 0.000 0.974 12 Y HN 0.110 nan 8.280 nan 0.000 0.511 13 S N -0.670 115.240 115.700 0.350 0.000 2.338 13 S HA -0.263 4.207 4.470 -0.000 0.000 0.218 13 S C 1.809 176.517 174.600 0.180 0.000 1.032 13 S CA 1.421 59.768 58.200 0.245 0.000 0.999 13 S CB -0.982 62.339 63.200 0.201 0.000 0.905 13 S HN 0.716 nan 8.310 nan 0.000 0.439 14 W N 2.336 123.659 121.300 0.038 0.000 2.335 14 W HA -0.104 4.556 4.660 -0.000 0.000 0.311 14 W C 2.345 178.854 176.519 -0.016 0.000 1.213 14 W CA 2.018 59.366 57.345 0.005 0.000 1.274 14 W CB -0.916 28.541 29.460 -0.005 0.000 1.148 14 W HN 0.353 nan 8.180 nan 0.000 0.498 15 A N -0.286 122.420 122.820 -0.190 0.000 1.969 15 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 15 A C 1.897 179.242 177.584 -0.397 0.000 1.169 15 A CA 1.939 53.669 52.037 -0.511 0.000 0.635 15 A CB -0.864 18.012 19.000 -0.206 0.000 0.810 15 A HN 0.468 nan 8.150 nan 0.000 0.445 16 Q N 0.009 119.657 119.800 -0.254 0.000 2.096 16 Q HA -0.069 4.271 4.340 -0.000 0.000 0.197 16 Q C 2.144 178.048 176.000 -0.160 0.000 0.964 16 Q CA 1.705 57.391 55.803 -0.194 0.000 0.838 16 Q CB -0.389 28.289 28.738 -0.100 0.000 0.906 16 Q HN 0.616 nan 8.270 nan 0.000 0.444 17 R N -0.626 119.787 120.500 -0.145 0.000 2.113 17 R HA -0.152 4.187 4.340 -0.000 0.000 0.244 17 R C 0.529 176.718 176.300 -0.184 0.000 1.142 17 R CA 1.237 57.260 56.100 -0.128 0.000 0.953 17 R CB -0.168 30.073 30.300 -0.098 0.000 0.860 17 R HN 0.277 nan 8.270 nan 0.000 0.438 33 Q N 0.827 120.651 119.800 0.040 0.000 2.522 33 Q HA 0.452 4.792 4.340 -0.000 0.000 0.285 33 Q C -1.321 174.678 176.000 -0.001 0.000 0.982 33 Q CA -0.935 54.855 55.803 -0.023 0.000 0.805 33 Q CB 3.182 31.910 28.738 -0.017 0.000 1.457 33 Q HN 0.717 nan 8.270 nan 0.000 0.394 34 T N 2.835 117.340 114.554 -0.082 0.000 2.840 34 T HA 0.466 4.816 4.350 -0.000 0.000 0.287 34 T C -2.505 171.975 174.700 -0.367 0.000 0.991 34 T CA -1.167 60.828 62.100 -0.175 0.000 0.964 34 T CB 1.353 70.117 68.868 -0.173 0.000 0.954 34 T HN 0.311 nan 8.240 nan 0.000 0.438 35 P HA 0.263 nan 4.420 nan 0.000 0.272 35 P C -0.299 176.735 177.300 -0.445 0.000 1.240 35 P CA -0.176 62.797 63.100 -0.213 0.000 0.791 35 P CB 0.990 32.704 31.700 0.024 0.000 0.978 36 H N -1.941 117.109 119.070 -0.033 0.000 3.058 36 H HA 0.285 4.841 4.556 -0.000 0.000 0.266 36 H C -0.537 174.519 175.328 -0.453 0.000 1.135 36 H CA 0.152 56.034 56.048 -0.277 0.000 1.174 36 H CB 0.143 29.644 29.762 -0.434 0.000 1.581 36 H HN 0.329 nan 8.280 nan 0.000 0.553 37 Y N 0.518 120.983 120.300 0.275 0.000 2.457 37 Y HA 0.322 4.872 4.550 -0.000 0.000 0.343 37 Y C -1.037 175.053 175.900 0.317 0.000 0.994 37 Y CA -1.371 56.912 58.100 0.305 0.000 1.031 37 Y CB 1.828 40.482 38.460 0.324 0.000 1.246 37 Y HN -0.097 nan 8.280 nan 0.000 0.449 38 L N 4.223 125.710 121.223 0.440 0.000 2.264 38 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 38 L C -1.326 175.777 176.870 0.388 0.000 1.044 38 L CA -0.779 54.311 54.840 0.417 0.000 0.807 38 L CB 0.529 42.779 42.059 0.318 0.000 1.192 38 L HN 0.773 nan 8.230 nan 0.000 0.425 39 W N 8.441 129.847 121.300 0.176 0.000 2.318 39 W HA 0.450 5.110 4.660 -0.000 0.000 0.315 39 W C -1.461 175.114 176.519 0.092 0.000 1.033 39 W CA -0.878 56.528 57.345 0.102 0.000 1.275 39 W CB 1.354 30.863 29.460 0.082 0.000 1.250 39 W HN 0.423 nan 8.180 nan 0.000 0.421 40 I N 6.465 126.989 120.570 -0.076 0.000 2.328 40 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 40 I C 0.349 176.420 176.117 -0.077 0.000 1.012 40 I CA -0.117 61.199 61.300 0.027 0.000 1.195 40 I CB 0.742 38.774 38.000 0.055 0.000 1.350 40 I HN 0.385 nan 8.210 nan 0.000 0.464 41 A N 5.178 128.043 122.820 0.074 0.000 2.475 41 A HA 0.684 5.004 4.320 -0.000 0.000 0.281 41 A C -1.114 176.540 177.584 0.116 0.000 1.263 41 A CA -0.539 51.575 52.037 0.128 0.000 0.776 41 A CB 1.503 20.723 19.000 0.367 0.000 1.347 41 A HN 0.690 nan 8.150 nan 0.000 0.443 42 C N -0.271 119.135 119.300 0.176 0.000 2.365 42 C HA 0.559 5.019 4.460 -0.000 0.000 0.351 42 C C 1.904 176.955 174.990 0.101 0.000 1.240 42 C CA 0.285 59.396 59.018 0.156 0.000 2.062 42 C CB 0.532 28.438 27.740 0.277 0.000 2.387 42 C HN 0.814 nan 8.230 nan 0.000 0.537 43 S N 2.705 118.429 115.700 0.041 0.000 2.400 43 S HA -0.141 4.329 4.470 -0.000 0.000 0.232 43 S C 1.298 175.910 174.600 0.020 0.000 1.025 43 S CA 1.981 60.179 58.200 -0.004 0.000 0.993 43 S CB -0.224 62.947 63.200 -0.049 0.000 0.808 43 S HN 0.870 nan 8.310 nan 0.000 0.478 44 D N 1.437 121.886 120.400 0.082 0.000 2.077 44 D HA -0.009 4.631 4.640 -0.000 0.000 0.196 44 D C 1.036 177.310 176.300 -0.042 0.000 0.986 44 D CA 0.487 54.530 54.000 0.071 0.000 0.829 44 D CB -1.043 39.881 40.800 0.207 0.000 0.983 44 D HN 0.255 nan 8.370 nan 0.000 0.453 45 S N 0.552 116.177 115.700 -0.125 0.000 3.305 45 S HA -0.183 4.287 4.470 -0.000 0.000 0.397 45 S C 1.305 175.801 174.600 -0.174 0.000 1.171 45 S CA 0.094 58.048 58.200 -0.411 0.000 0.935 45 S CB 0.469 63.644 63.200 -0.042 0.000 0.642 45 S HN 0.088 nan 8.310 nan 0.000 0.479 46 R N 3.352 123.766 120.500 -0.142 0.000 2.074 46 R HA 0.165 4.505 4.340 -0.000 0.000 0.218 46 R C 0.348 176.620 176.300 -0.046 0.000 1.137 46 R CA 0.682 56.748 56.100 -0.056 0.000 0.998 46 R CB -0.851 29.447 30.300 -0.003 0.000 0.895 46 R HN 0.496 nan 8.270 nan 0.000 0.442 47 V N 5.094 124.978 119.914 -0.050 0.000 2.406 47 V HA 0.228 4.348 4.120 -0.000 0.000 0.272 47 V C -2.144 173.838 176.094 -0.186 0.000 1.043 47 V CA -1.867 60.324 62.300 -0.183 0.000 0.915 47 V CB 1.125 32.728 31.823 -0.367 0.000 0.988 47 V HN 0.064 nan 8.190 nan 0.000 0.466 48 P HA 0.168 nan 4.420 nan 0.000 0.270 48 P C 0.712 177.830 177.300 -0.303 0.000 1.223 48 P CA -0.135 62.852 63.100 -0.189 0.000 0.785 48 P CB 0.794 32.386 31.700 -0.180 0.000 0.923 49 A N 1.620 124.179 122.820 -0.435 0.000 1.972 49 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 49 A C 2.100 179.256 177.584 -0.714 0.000 1.169 49 A CA 1.572 53.056 52.037 -0.921 0.000 0.635 49 A CB -1.079 16.959 19.000 -1.604 0.000 0.810 49 A HN 0.672 nan 8.150 nan 0.000 0.446 50 E N -0.415 119.523 120.200 -0.436 0.000 2.072 50 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 50 E C 2.080 178.527 176.600 -0.254 0.000 0.985 50 E CA 1.442 57.666 56.400 -0.294 0.000 0.801 50 E CB -0.079 29.505 29.700 -0.194 0.000 0.750 50 E HN 0.650 nan 8.360 nan 0.000 0.452 51 K N 0.376 120.628 120.400 -0.248 0.000 2.062 51 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 51 K C 2.248 178.708 176.600 -0.233 0.000 1.051 51 K CA 0.609 56.769 56.287 -0.211 0.000 0.941 51 K CB -0.020 32.362 32.500 -0.197 0.000 0.719 51 K HN 0.099 nan 8.250 nan 0.000 0.440 52 L N 0.634 121.682 121.223 -0.291 0.000 2.079 52 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 52 L C 2.259 179.011 176.870 -0.196 0.000 1.081 52 L CA 1.906 56.585 54.840 -0.268 0.000 0.752 52 L CB -0.412 41.486 42.059 -0.267 0.000 0.896 52 L HN 0.458 nan 8.230 nan 0.000 0.433 53 T N -5.552 108.855 114.554 -0.245 0.000 3.069 53 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 53 T C 0.910 175.516 174.700 -0.156 0.000 1.053 53 T CA 0.088 62.074 62.100 -0.191 0.000 0.964 53 T CB -0.445 68.250 68.868 -0.288 0.000 1.005 53 T HN 0.375 nan 8.240 nan 0.000 0.532 54 N N 0.615 119.223 118.700 -0.153 0.000 2.693 54 N HA -0.141 4.599 4.740 -0.000 0.000 0.250 54 N C -0.646 174.810 175.510 -0.089 0.000 1.033 54 N CA -0.157 52.826 53.050 -0.111 0.000 0.747 54 N CB -1.147 37.291 38.487 -0.083 0.000 0.964 54 N HN 0.571 nan 8.380 nan 0.000 0.540 55 L N 0.447 121.602 121.223 -0.114 0.000 2.418 55 L HA 0.220 4.560 4.340 -0.000 0.000 0.265 55 L C 0.881 177.733 176.870 -0.030 0.000 1.143 55 L CA -0.450 54.351 54.840 -0.066 0.000 0.809 55 L CB 0.849 42.851 42.059 -0.095 0.000 1.124 55 L HN 0.219 nan 8.230 nan 0.000 0.456 56 E N 3.671 123.882 120.200 0.020 0.000 2.354 56 E HA 0.154 4.504 4.350 -0.000 0.000 0.269 56 E C -2.250 174.373 176.600 0.038 0.000 1.036 56 E CA -1.511 54.906 56.400 0.029 0.000 0.876 56 E CB 0.627 30.355 29.700 0.046 0.000 1.009 56 E HN 0.126 nan 8.360 nan 0.000 0.416 57 P HA -0.012 nan 4.420 nan 0.000 0.261 57 P C 0.515 177.851 177.300 0.059 0.000 1.173 57 P CA 1.197 64.320 63.100 0.037 0.000 0.760 57 P CB 0.602 32.327 31.700 0.043 0.000 0.783 58 G N 2.878 111.721 108.800 0.072 0.000 2.254 58 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.225 58 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.225 58 G C 0.975 175.943 174.900 0.115 0.000 1.003 58 G CA -0.182 44.971 45.100 0.088 0.000 0.622 58 G HN 0.495 nan 8.290 nan 0.000 0.507 59 E N 0.054 120.346 120.200 0.154 0.000 2.274 59 E HA 0.129 4.479 4.350 -0.000 0.000 0.194 59 E C 1.103 177.903 176.600 0.334 0.000 0.996 59 E CA 0.506 57.065 56.400 0.264 0.000 0.840 59 E CB 0.178 30.086 29.700 0.346 0.000 0.772 59 E HN 0.563 nan 8.360 nan 0.000 0.491 60 L N 1.112 122.481 121.223 0.244 0.000 2.296 60 L HA 0.305 4.645 4.340 -0.000 0.000 0.286 60 L C -0.488 176.564 176.870 0.304 0.000 1.023 60 L CA -0.785 54.216 54.840 0.268 0.000 0.812 60 L CB 0.939 43.048 42.059 0.083 0.000 1.223 60 L HN -0.131 nan 8.230 nan 0.000 0.421 61 F N 4.370 124.434 119.950 0.189 0.000 2.404 61 F HA 0.586 5.113 4.527 -0.000 0.000 0.354 61 F C -0.444 175.488 175.800 0.220 0.000 1.122 61 F CA -0.600 57.503 58.000 0.172 0.000 1.080 61 F CB 1.308 40.402 39.000 0.157 0.000 1.131 61 F HN 0.005 nan 8.300 nan 0.000 0.471 62 V N 5.670 125.482 119.914 -0.170 0.000 2.540 62 V HA 0.315 4.435 4.120 -0.000 0.000 0.302 62 V C -1.206 174.858 176.094 -0.050 0.000 1.035 62 V CA -0.810 61.494 62.300 0.007 0.000 0.873 62 V CB 1.667 33.511 31.823 0.034 0.000 0.992 62 V HN 0.757 nan 8.190 nan 0.000 0.428 63 H N 4.304 123.369 119.070 -0.009 0.000 2.529 63 H HA 0.733 5.289 4.556 -0.000 0.000 0.348 63 H C -0.564 174.794 175.328 0.050 0.000 1.079 63 H CA -0.617 55.422 56.048 -0.014 0.000 1.198 63 H CB 1.281 31.046 29.762 0.004 0.000 1.521 63 H HN 0.591 nan 8.280 nan 0.000 0.514 64 R N 3.627 123.792 120.500 -0.558 0.000 2.561 64 R HA 0.356 4.696 4.340 -0.000 0.000 0.297 64 R C -1.013 174.986 176.300 -0.502 0.000 0.969 64 R CA -0.964 54.913 56.100 -0.371 0.000 0.879 64 R CB 1.290 31.506 30.300 -0.141 0.000 1.178 64 R HN 0.900 nan 8.270 nan 0.000 0.445 65 N N -0.921 117.614 118.700 -0.275 0.000 2.732 65 N HA 0.238 4.978 4.740 -0.000 0.000 0.259 65 N C -1.270 174.243 175.510 0.005 0.000 1.402 65 N CA -0.899 52.060 53.050 -0.152 0.000 0.829 65 N CB 1.072 39.571 38.487 0.020 0.000 1.495 65 N HN 0.099 nan 8.380 nan 0.000 0.511 66 V N 0.571 120.472 119.914 -0.022 0.000 2.446 66 V HA 0.447 4.566 4.120 -0.000 0.000 0.276 66 V C 1.067 177.346 176.094 0.307 0.000 1.030 66 V CA 0.606 62.957 62.300 0.086 0.000 1.033 66 V CB -0.527 31.279 31.823 -0.027 0.000 0.993 66 V HN 1.218 nan 8.190 nan 0.000 0.477 67 A N 5.329 128.253 122.820 0.173 0.000 2.945 67 A HA -0.190 4.130 4.320 -0.000 0.000 0.251 67 A C 0.866 178.515 177.584 0.109 0.000 1.355 67 A CA 0.648 52.751 52.037 0.111 0.000 0.905 67 A CB -2.200 16.869 19.000 0.114 0.000 1.104 67 A HN 2.058 nan 8.150 nan 0.000 0.733 68 N N -1.626 117.157 118.700 0.138 0.000 2.667 68 N HA -0.229 4.510 4.740 -0.000 0.000 0.263 68 N C -0.343 175.226 175.510 0.098 0.000 1.038 68 N CA 1.590 54.706 53.050 0.109 0.000 0.749 68 N CB -1.473 37.049 38.487 0.058 0.000 0.892 68 N HN 0.917 nan 8.380 nan 0.000 0.546 69 Q N 0.016 119.916 119.800 0.166 0.000 2.235 69 Q HA 0.557 4.897 4.340 -0.000 0.000 0.256 69 Q C -0.195 175.825 176.000 0.032 0.000 0.951 69 Q CA -0.886 54.942 55.803 0.040 0.000 0.890 69 Q CB 2.340 31.018 28.738 -0.099 0.000 1.279 69 Q HN 0.249 nan 8.270 nan 0.000 0.444 70 V N 4.210 124.078 119.914 -0.076 0.000 2.257 70 V HA 0.309 4.429 4.120 -0.000 0.000 0.269 70 V C -0.191 175.753 176.094 -0.250 0.000 1.040 70 V CA -0.315 61.923 62.300 -0.104 0.000 0.813 70 V CB 0.426 32.207 31.823 -0.071 0.000 1.065 70 V HN 0.632 nan 8.190 nan 0.000 0.457 71 I N 3.828 124.194 120.570 -0.340 0.000 2.472 71 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 71 I C 1.594 177.507 176.117 -0.340 0.000 1.016 71 I CA -0.462 60.494 61.300 -0.574 0.000 1.348 71 I CB 1.125 38.647 38.000 -0.798 0.000 1.417 71 I HN 0.580 nan 8.210 nan 0.000 0.521 72 H N 2.926 121.856 119.070 -0.232 0.000 2.387 72 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 72 H C 1.567 176.817 175.328 -0.129 0.000 1.099 72 H CA 1.943 57.897 56.048 -0.156 0.000 1.315 72 H CB -0.289 29.402 29.762 -0.119 0.000 1.380 72 H HN 0.648 nan 8.280 nan 0.000 0.513 73 T N -1.366 113.191 114.554 0.005 0.000 3.215 73 T HA 0.063 4.413 4.350 -0.000 0.000 0.271 73 T C 0.180 174.898 174.700 0.030 0.000 1.012 73 T CA -0.455 61.653 62.100 0.014 0.000 0.899 73 T CB -0.006 68.896 68.868 0.056 0.000 1.089 73 T HN -0.017 nan 8.240 nan 0.000 0.552 74 D N 0.827 121.225 120.400 -0.004 0.000 2.352 74 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 74 D C 0.547 176.895 176.300 0.080 0.000 1.224 74 D CA -1.154 52.900 54.000 0.090 0.000 0.879 74 D CB -0.004 40.864 40.800 0.113 0.000 1.057 74 D HN 0.163 nan 8.370 nan 0.000 0.491 75 F N 3.697 123.675 119.950 0.046 0.000 2.126 75 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 75 F C 2.139 177.943 175.800 0.008 0.000 1.096 75 F CA 1.147 59.161 58.000 0.022 0.000 1.255 75 F CB -0.016 38.999 39.000 0.025 0.000 0.997 75 F HN 0.423 nan 8.300 nan 0.000 0.479 76 N N 0.168 119.022 118.700 0.257 0.000 2.013 76 N HA -0.267 4.473 4.740 -0.000 0.000 0.195 76 N C 2.200 177.688 175.510 -0.037 0.000 1.051 76 N CA 1.984 55.120 53.050 0.143 0.000 0.851 76 N CB -1.120 37.464 38.487 0.161 0.000 1.044 76 N HN 0.437 nan 8.380 nan 0.000 0.422 77 C N 0.744 119.980 119.300 -0.107 0.000 2.446 77 C HA 0.120 4.580 4.460 -0.000 0.000 0.277 77 C C 2.925 177.798 174.990 -0.195 0.000 1.275 77 C CA 0.150 58.968 59.018 -0.334 0.000 1.727 77 C CB -1.394 26.243 27.740 -0.172 0.000 2.010 77 C HN 0.504 nan 8.230 nan 0.000 0.486 78 L N 0.480 121.619 121.223 -0.141 0.000 2.083 78 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 78 L C 2.797 179.579 176.870 -0.145 0.000 1.083 78 L CA 1.733 56.472 54.840 -0.169 0.000 0.752 78 L CB -0.722 41.189 42.059 -0.247 0.000 0.899 78 L HN 0.389 nan 8.230 nan 0.000 0.433 79 S N -0.516 115.116 115.700 -0.113 0.000 2.355 79 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 79 S C 2.017 176.658 174.600 0.068 0.000 1.031 79 S CA 1.098 59.294 58.200 -0.006 0.000 0.993 79 S CB -0.121 63.146 63.200 0.111 0.000 0.859 79 S HN 0.171 nan 8.310 nan 0.000 0.453 80 V N 1.546 121.482 119.914 0.037 0.000 2.332 80 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 80 V C 2.292 178.508 176.094 0.203 0.000 1.055 80 V CA 1.504 63.897 62.300 0.155 0.000 1.038 80 V CB -0.786 31.035 31.823 -0.004 0.000 0.651 80 V HN 0.333 nan 8.190 nan 0.000 0.450 81 V N -0.301 119.644 119.914 0.053 0.000 2.358 81 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 81 V C 2.496 178.598 176.094 0.013 0.000 1.047 81 V CA 2.140 64.456 62.300 0.026 0.000 1.035 81 V CB -0.670 31.120 31.823 -0.054 0.000 0.658 81 V HN 0.551 nan 8.190 nan 0.000 0.452 82 Q N -0.565 119.237 119.800 0.003 0.000 2.084 82 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 82 Q C 2.254 178.283 176.000 0.048 0.000 0.978 82 Q CA 2.118 57.915 55.803 -0.010 0.000 0.844 82 Q CB -0.397 28.324 28.738 -0.028 0.000 0.898 82 Q HN 0.714 nan 8.270 nan 0.000 0.426 83 Y N 0.827 121.118 120.300 -0.016 0.000 2.128 83 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 83 Y C 2.196 178.040 175.900 -0.094 0.000 1.154 83 Y CA 1.961 60.046 58.100 -0.025 0.000 1.149 83 Y CB -0.655 37.832 38.460 0.045 0.000 0.976 83 Y HN 0.191 nan 8.280 nan 0.000 0.505 84 A N -0.638 122.154 122.820 -0.046 0.000 1.865 84 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 84 A C 2.369 179.837 177.584 -0.193 0.000 1.191 84 A CA 2.444 54.370 52.037 -0.186 0.000 0.623 84 A CB -1.364 17.678 19.000 0.071 0.000 0.826 84 A HN 0.325 nan 8.150 nan 0.000 0.444 85 V N 0.490 120.332 119.914 -0.119 0.000 2.255 85 V HA -0.183 3.937 4.120 -0.000 0.000 0.243 85 V C 2.031 178.041 176.094 -0.140 0.000 1.038 85 V CA 2.292 64.516 62.300 -0.128 0.000 1.008 85 V CB -0.799 30.945 31.823 -0.132 0.000 0.645 85 V HN 0.515 nan 8.190 nan 0.000 0.449 86 D N -0.590 119.733 120.400 -0.128 0.000 2.249 86 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 86 D C 1.879 178.096 176.300 -0.137 0.000 0.962 86 D CA 0.837 54.771 54.000 -0.109 0.000 0.860 86 D CB 0.248 41.006 40.800 -0.070 0.000 0.955 86 D HN 0.363 nan 8.370 nan 0.000 0.505 87 V N 0.207 119.986 119.914 -0.225 0.000 2.743 87 V HA 0.053 4.173 4.120 -0.000 0.000 0.237 87 V C 2.278 178.155 176.094 -0.362 0.000 1.113 87 V CA 0.371 62.499 62.300 -0.286 0.000 1.141 87 V CB -0.113 31.488 31.823 -0.370 0.000 0.873 87 V HN 0.068 nan 8.190 nan 0.000 0.486 88 L N -0.119 120.795 121.223 -0.515 0.000 2.395 88 L HA 0.102 4.442 4.340 -0.000 0.000 0.218 88 L C 1.036 177.742 176.870 -0.274 0.000 1.130 88 L CA 0.413 54.985 54.840 -0.447 0.000 0.826 88 L CB -0.296 41.394 42.059 -0.614 0.000 0.941 88 L HN 0.284 nan 8.230 nan 0.000 0.451 89 K N 0.453 120.720 120.400 -0.221 0.000 3.160 89 K HA -0.202 4.118 4.320 -0.000 0.000 0.280 89 K C 0.055 176.587 176.600 -0.114 0.000 1.154 89 K CA 0.770 56.973 56.287 -0.139 0.000 0.822 89 K CB -2.504 29.934 32.500 -0.103 0.000 1.239 89 K HN 0.493 nan 8.250 nan 0.000 0.489 90 I N -1.275 119.216 120.570 -0.132 0.000 2.696 90 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 90 I C 1.056 177.139 176.117 -0.057 0.000 1.129 90 I CA 0.338 61.592 61.300 -0.078 0.000 1.410 90 I CB 0.618 38.583 38.000 -0.059 0.000 1.399 90 I HN 0.138 nan 8.210 nan 0.000 0.579 91 E N 3.668 123.831 120.200 -0.062 0.000 2.498 91 E HA 0.183 4.533 4.350 -0.000 0.000 0.203 91 E C -0.784 175.602 176.600 -0.356 0.000 1.013 91 E CA 0.049 56.336 56.400 -0.188 0.000 0.927 91 E CB 0.144 29.709 29.700 -0.225 0.000 1.012 91 E HN 0.601 nan 8.360 nan 0.000 0.482 92 H N 0.410 119.561 119.070 0.135 0.000 3.108 92 H HA 0.337 4.893 4.556 -0.000 0.000 0.329 92 H C -0.647 174.835 175.328 0.256 0.000 0.978 92 H CA -0.444 55.769 56.048 0.275 0.000 1.413 92 H CB 1.084 31.072 29.762 0.376 0.000 1.670 92 H HN -0.029 nan 8.280 nan 0.000 0.512 93 I N 4.907 125.652 120.570 0.291 0.000 2.336 93 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 93 I C 0.058 176.243 176.117 0.113 0.000 0.991 93 I CA -0.529 60.876 61.300 0.176 0.000 1.227 93 I CB 1.319 39.358 38.000 0.066 0.000 1.366 93 I HN 0.309 nan 8.210 nan 0.000 0.466 94 I N 7.106 127.634 120.570 -0.071 0.000 2.418 94 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 94 I C -0.284 175.482 176.117 -0.585 0.000 1.008 94 I CA -0.323 60.683 61.300 -0.489 0.000 1.104 94 I CB 1.774 39.254 38.000 -0.866 0.000 1.264 94 I HN 0.377 nan 8.210 nan 0.000 0.438 95 I N 5.453 125.718 120.570 -0.508 0.000 2.331 95 I HA 0.300 4.469 4.170 -0.000 0.000 0.292 95 I C -0.474 175.374 176.117 -0.449 0.000 0.998 95 I CA -0.405 60.660 61.300 -0.392 0.000 1.267 95 I CB 1.478 39.366 38.000 -0.186 0.000 1.386 95 I HN 0.550 nan 8.210 nan 0.000 0.476 96 C N 6.025 125.086 119.300 -0.398 0.000 2.344 96 C HA 0.737 5.197 4.460 -0.000 0.000 0.326 96 C C 0.690 175.703 174.990 0.038 0.000 1.201 96 C CA -0.263 58.647 59.018 -0.180 0.000 1.410 96 C CB -0.196 27.413 27.740 -0.217 0.000 2.070 96 C HN 0.960 nan 8.230 nan 0.000 0.445 97 G N 3.158 111.983 108.800 0.042 0.000 2.535 97 G HA2 0.695 4.655 3.960 -0.000 0.000 0.303 97 G HA3 0.695 4.655 3.960 -0.000 0.000 0.303 97 G C -1.041 173.828 174.900 -0.053 0.000 1.237 97 G CA -0.233 44.859 45.100 -0.013 0.000 0.986 97 G HN 1.059 nan 8.290 nan 0.000 0.494 98 H N -2.971 115.936 119.070 -0.271 0.000 3.046 98 H HA 0.594 5.150 4.556 -0.000 0.000 0.363 98 H C -0.011 175.117 175.328 -0.334 0.000 1.203 98 H CA -0.485 55.232 56.048 -0.551 0.000 1.169 98 H CB 0.640 29.900 29.762 -0.837 0.000 1.851 98 H HN 0.683 nan 8.280 nan 0.000 0.546 99 T N -0.033 114.376 114.554 -0.241 0.000 2.802 99 T HA 0.128 4.478 4.350 -0.000 0.000 0.305 99 T C 0.610 175.263 174.700 -0.079 0.000 1.053 99 T CA 0.015 62.020 62.100 -0.158 0.000 1.058 99 T CB 0.280 69.106 68.868 -0.069 0.000 0.988 99 T HN 1.030 nan 8.240 nan 0.000 0.539 100 N N -0.532 118.117 118.700 -0.085 0.000 2.714 100 N HA -0.184 4.556 4.740 -0.000 0.000 0.253 100 N C -0.545 174.945 175.510 -0.032 0.000 1.024 100 N CA 0.500 53.562 53.050 0.020 0.000 0.726 100 N CB -1.706 36.848 38.487 0.113 0.000 0.908 100 N HN 0.933 nan 8.380 nan 0.000 0.542 101 C N 0.340 119.441 119.300 -0.332 0.000 2.303 101 C HA 0.712 5.172 4.460 -0.000 0.000 0.341 101 C C 2.258 177.126 174.990 -0.203 0.000 1.244 101 C CA 0.009 58.815 59.018 -0.354 0.000 1.765 101 C CB -0.356 26.983 27.740 -0.669 0.000 2.379 101 C HN 0.622 nan 8.230 nan 0.000 0.530 102 G N 4.526 113.346 108.800 0.032 0.000 2.469 102 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.219 102 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.219 102 G C 1.595 176.522 174.900 0.045 0.000 1.150 102 G CA 1.187 46.343 45.100 0.093 0.000 0.763 102 G HN 1.065 nan 8.290 nan 0.000 0.561 103 G N 1.186 109.992 108.800 0.009 0.000 2.459 103 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 103 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 103 G C 1.660 176.548 174.900 -0.021 0.000 1.183 103 G CA 1.040 46.155 45.100 0.024 0.000 0.776 103 G HN 0.316 nan 8.290 nan 0.000 0.552 104 I N 0.809 121.295 120.570 -0.140 0.000 2.226 104 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 104 I C 2.461 178.478 176.117 -0.166 0.000 1.100 104 I CA 1.050 62.227 61.300 -0.203 0.000 1.374 104 I CB -1.386 36.409 38.000 -0.342 0.000 1.057 104 I HN 0.193 nan 8.210 nan 0.000 0.413 105 H N 0.954 119.971 119.070 -0.089 0.000 2.321 105 H HA -0.009 4.547 4.556 -0.000 0.000 0.300 105 H C 2.285 177.584 175.328 -0.047 0.000 1.087 105 H CA 1.642 57.642 56.048 -0.080 0.000 1.319 105 H CB -0.321 29.409 29.762 -0.053 0.000 1.379 105 H HN 0.299 nan 8.280 nan 0.000 0.501 106 A N 1.066 123.952 122.820 0.111 0.000 1.930 106 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 106 A C 2.701 180.331 177.584 0.076 0.000 1.175 106 A CA 1.599 53.686 52.037 0.084 0.000 0.627 106 A CB -0.821 18.227 19.000 0.081 0.000 0.815 106 A HN 0.434 nan 8.150 nan 0.000 0.443 107 A N -0.300 122.555 122.820 0.058 0.000 1.917 107 A HA -0.205 4.114 4.320 -0.000 0.000 0.219 107 A C 2.224 179.853 177.584 0.076 0.000 1.182 107 A CA 2.084 54.160 52.037 0.065 0.000 0.633 107 A CB -0.524 18.491 19.000 0.025 0.000 0.819 107 A HN 0.562 nan 8.150 nan 0.000 0.448 108 M N -0.747 118.834 119.600 -0.032 0.000 2.476 108 M HA 0.193 4.673 4.480 -0.000 0.000 0.262 108 M C 1.194 177.547 176.300 0.087 0.000 1.111 108 M CA 0.343 55.559 55.300 -0.139 0.000 1.127 108 M CB -0.237 32.094 32.600 -0.449 0.000 1.376 108 M HN 0.367 nan 8.290 nan 0.000 0.465 109 A N 1.167 124.033 122.820 0.078 0.000 2.483 109 A HA 0.031 4.351 4.320 -0.000 0.000 0.238 109 A C -0.369 177.289 177.584 0.122 0.000 1.070 109 A CA 0.041 52.132 52.037 0.089 0.000 0.770 109 A CB -0.050 18.986 19.000 0.061 0.000 1.008 109 A HN 0.250 nan 8.150 nan 0.000 0.497 110 D N 0.646 121.111 120.400 0.108 0.000 2.524 110 D HA 0.412 5.052 4.640 -0.000 0.000 0.222 110 D C -0.322 176.019 176.300 0.068 0.000 1.142 110 D CA 0.399 54.458 54.000 0.098 0.000 0.973 110 D CB -0.298 40.555 40.800 0.089 0.000 1.025 110 D HN 0.493 nan 8.370 nan 0.000 0.519 111 K N 2.144 122.584 120.400 0.066 0.000 2.580 111 K HA 0.168 4.488 4.320 -0.000 0.000 0.258 111 K C -1.818 174.812 176.600 0.050 0.000 0.936 111 K CA -0.771 55.546 56.287 0.051 0.000 0.852 111 K CB 1.206 33.733 32.500 0.045 0.000 1.329 111 K HN -0.038 nan 8.250 nan 0.000 0.430 112 D N 4.477 124.901 120.400 0.040 0.000 2.344 112 D HA 0.156 4.796 4.640 -0.000 0.000 0.253 112 D C 0.555 176.878 176.300 0.037 0.000 1.255 112 D CA -0.026 53.997 54.000 0.039 0.000 0.894 112 D CB 0.731 41.550 40.800 0.031 0.000 1.067 112 D HN 0.510 nan 8.370 nan 0.000 0.492 113 L N 2.878 124.127 121.223 0.044 0.000 2.607 113 L HA 0.324 4.664 4.340 -0.000 0.000 0.228 113 L C 1.490 178.382 176.870 0.038 0.000 1.123 113 L CA 0.110 54.975 54.840 0.040 0.000 0.890 113 L CB -0.601 41.486 42.059 0.048 0.000 1.103 113 L HN 0.675 nan 8.230 nan 0.000 0.468 114 G N 0.379 109.203 108.800 0.040 0.000 2.466 114 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 114 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 114 G C 0.223 175.152 174.900 0.049 0.000 1.237 114 G CA -0.053 45.069 45.100 0.037 0.000 0.954 114 G HN -0.019 nan 8.290 nan 0.000 0.580 115 L N 0.102 121.353 121.223 0.046 0.000 2.051 115 L HA -0.035 4.305 4.340 -0.000 0.000 0.214 115 L C 2.736 179.663 176.870 0.095 0.000 1.076 115 L CA 3.126 58.003 54.840 0.061 0.000 0.758 115 L CB -0.560 41.525 42.059 0.043 0.000 0.890 115 L HN 0.806 nan 8.230 nan 0.000 0.433 116 I N -0.215 120.404 120.570 0.082 0.000 2.423 116 I HA -0.316 3.853 4.170 -0.000 0.000 0.254 116 I C 2.072 178.298 176.117 0.181 0.000 1.151 116 I CA 1.486 62.860 61.300 0.123 0.000 1.421 116 I CB -0.709 37.333 38.000 0.068 0.000 1.079 116 I HN 0.420 nan 8.210 nan 0.000 0.431 117 N N 0.313 119.089 118.700 0.126 0.000 2.166 117 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 117 N C 1.535 177.115 175.510 0.117 0.000 1.019 117 N CA 1.283 54.401 53.050 0.114 0.000 0.856 117 N CB -0.156 38.378 38.487 0.078 0.000 0.993 117 N HN 0.451 nan 8.380 nan 0.000 0.426 118 N N 0.348 119.120 118.700 0.121 0.000 2.120 118 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 118 N C 1.405 177.007 175.510 0.154 0.000 1.024 118 N CA 0.802 53.912 53.050 0.100 0.000 0.852 118 N CB -0.420 38.131 38.487 0.107 0.000 1.003 118 N HN 0.502 nan 8.380 nan 0.000 0.424 119 W N 2.174 123.516 121.300 0.071 0.000 2.358 119 W HA -0.045 4.615 4.660 -0.000 0.000 0.303 119 W C 1.353 177.962 176.519 0.151 0.000 1.208 119 W CA 0.714 58.140 57.345 0.134 0.000 1.274 119 W CB -0.123 29.392 29.460 0.092 0.000 1.138 119 W HN 0.015 nan 8.180 nan 0.000 0.515 120 L N 0.586 121.951 121.223 0.236 0.000 2.554 120 L HA -0.116 4.224 4.340 -0.000 0.000 0.226 120 L C 2.351 179.252 176.870 0.051 0.000 1.137 120 L CA 0.007 54.930 54.840 0.138 0.000 0.863 120 L CB -0.684 41.481 42.059 0.176 0.000 0.985 120 L HN -0.074 nan 8.230 nan 0.000 0.451 121 L N -0.647 120.564 121.223 -0.019 0.000 2.191 121 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 121 L C 2.666 179.445 176.870 -0.151 0.000 1.103 121 L CA 0.864 55.649 54.840 -0.093 0.000 0.769 121 L CB -0.587 41.371 42.059 -0.167 0.000 0.908 121 L HN 0.427 nan 8.230 nan 0.000 0.438 122 H N -0.539 118.472 119.070 -0.099 0.000 2.389 122 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 122 H C 2.268 177.566 175.328 -0.050 0.000 1.081 122 H CA 1.186 57.158 56.048 -0.126 0.000 1.345 122 H CB 0.262 29.855 29.762 -0.282 0.000 1.393 122 H HN 0.244 nan 8.280 nan 0.000 0.520 123 I N 0.984 121.598 120.570 0.075 0.000 2.252 123 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 123 I C 2.418 178.642 176.117 0.178 0.000 1.102 123 I CA 0.921 62.275 61.300 0.090 0.000 1.385 123 I CB -0.756 37.275 38.000 0.052 0.000 1.064 123 I HN 0.155 nan 8.210 nan 0.000 0.414 124 R N 0.631 121.248 120.500 0.196 0.000 2.120 124 R HA -0.164 4.175 4.340 -0.000 0.000 0.234 124 R C 1.809 178.258 176.300 0.247 0.000 1.123 124 R CA 1.298 57.585 56.100 0.312 0.000 0.975 124 R CB -0.251 30.189 30.300 0.234 0.000 0.866 124 R HN 0.368 nan 8.270 nan 0.000 0.446 125 D N 0.779 121.264 120.400 0.143 0.000 2.149 125 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 125 D C 1.845 178.293 176.300 0.246 0.000 0.990 125 D CA 1.127 55.211 54.000 0.139 0.000 0.839 125 D CB -0.108 40.733 40.800 0.069 0.000 0.948 125 D HN 0.240 nan 8.370 nan 0.000 0.460 126 I N -0.263 120.458 120.570 0.252 0.000 2.315 126 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 126 I C 2.264 178.626 176.117 0.408 0.000 1.117 126 I CA 0.418 61.904 61.300 0.311 0.000 1.404 126 I CB -0.062 38.073 38.000 0.226 0.000 1.071 126 I HN 0.114 nan 8.210 nan 0.000 0.419 127 W N 1.786 123.168 121.300 0.137 0.000 2.355 127 W HA -0.292 4.368 4.660 -0.000 0.000 0.309 127 W C 2.385 178.957 176.519 0.088 0.000 1.206 127 W CA 1.253 58.655 57.345 0.094 0.000 1.284 127 W CB -1.067 28.433 29.460 0.066 0.000 1.145 127 W HN 0.182 nan 8.180 nan 0.000 0.502 128 F N 1.939 121.890 119.950 0.001 0.000 2.095 128 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 128 F C 2.606 178.365 175.800 -0.069 0.000 1.104 128 F CA 3.054 60.968 58.000 -0.142 0.000 1.232 128 F CB -0.819 38.112 39.000 -0.115 0.000 0.987 128 F HN -0.157 nan 8.300 nan 0.000 0.475 129 K N -0.690 119.815 120.400 0.175 0.000 2.127 129 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 129 K C 0.727 177.134 176.600 -0.321 0.000 1.047 129 K CA 1.922 58.211 56.287 0.003 0.000 0.927 129 K CB -0.386 32.168 32.500 0.090 0.000 0.716 129 K HN 0.487 nan 8.250 nan 0.000 0.450 130 H N -1.662 117.309 119.070 -0.165 0.000 2.481 130 H HA 0.123 4.679 4.556 -0.000 0.000 0.273 130 H C 1.192 176.161 175.328 -0.598 0.000 1.145 130 H CA 0.152 55.981 56.048 -0.364 0.000 0.964 130 H CB 0.917 30.640 29.762 -0.065 0.000 1.722 130 H HN 0.343 nan 8.280 nan 0.000 0.573 131 G N 1.357 109.708 108.800 -0.748 0.000 2.433 131 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 131 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 131 G C 1.551 176.229 174.900 -0.371 0.000 1.186 131 G CA 0.697 45.517 45.100 -0.466 0.000 0.779 131 G HN 0.521 nan 8.290 nan 0.000 0.543 132 H N 0.647 119.660 119.070 -0.096 0.000 2.260 132 H HA -0.218 4.338 4.556 -0.000 0.000 0.288 132 H C 2.541 177.871 175.328 0.003 0.000 1.094 132 H CA 1.481 57.497 56.048 -0.053 0.000 1.197 132 H CB -1.323 28.394 29.762 -0.076 0.000 1.346 132 H HN 0.355 nan 8.280 nan 0.000 0.486 133 L N 0.669 121.932 121.223 0.067 0.000 1.989 133 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 133 L C 2.805 179.702 176.870 0.045 0.000 1.071 133 L CA 1.380 56.270 54.840 0.084 0.000 0.749 133 L CB -0.409 41.721 42.059 0.119 0.000 0.890 133 L HN 0.135 nan 8.230 nan 0.000 0.431 134 L N -0.183 121.061 121.223 0.035 0.000 2.131 134 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 134 L C 2.558 179.485 176.870 0.096 0.000 1.092 134 L CA 1.133 56.022 54.840 0.082 0.000 0.759 134 L CB -0.904 41.269 42.059 0.190 0.000 0.903 134 L HN 0.444 nan 8.230 nan 0.000 0.435 135 G N -0.368 108.476 108.800 0.074 0.000 2.422 135 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 135 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 135 G C 1.664 176.595 174.900 0.053 0.000 1.140 135 G CA 0.378 45.519 45.100 0.068 0.000 0.775 135 G HN 0.300 nan 8.290 nan 0.000 0.545 136 K N -0.670 119.757 120.400 0.046 0.000 2.211 136 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 136 K C 0.458 177.076 176.600 0.030 0.000 1.050 136 K CA -0.136 56.172 56.287 0.036 0.000 0.945 136 K CB -0.125 32.397 32.500 0.036 0.000 0.732 136 K HN 0.184 nan 8.250 nan 0.000 0.451 137 L N 1.487 122.729 121.223 0.032 0.000 2.452 137 L HA -0.015 4.324 4.340 -0.000 0.000 0.267 137 L C 0.437 177.321 176.870 0.024 0.000 1.188 137 L CA 0.079 54.933 54.840 0.022 0.000 0.821 137 L CB 0.837 42.905 42.059 0.014 0.000 1.102 137 L HN 0.056 nan 8.230 nan 0.000 0.470 138 S N 1.736 117.446 115.700 0.016 0.000 2.549 138 S HA 0.205 4.675 4.470 -0.000 0.000 0.279 138 S C -1.848 172.762 174.600 0.016 0.000 1.321 138 S CA -1.044 57.166 58.200 0.017 0.000 1.054 138 S CB 0.638 63.845 63.200 0.011 0.000 0.899 138 S HN 0.461 nan 8.310 nan 0.000 0.497 139 P HA -0.255 nan 4.420 nan 0.000 0.218 139 P C 1.642 178.948 177.300 0.010 0.000 1.154 139 P CA 1.695 64.809 63.100 0.023 0.000 0.872 139 P CB -0.061 31.654 31.700 0.025 0.000 0.790 140 E N -0.284 119.921 120.200 0.007 0.000 2.338 140 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 140 E C 1.137 177.739 176.600 0.004 0.000 1.007 140 E CA 1.163 57.566 56.400 0.005 0.000 0.849 140 E CB -0.539 29.164 29.700 0.005 0.000 0.774 140 E HN 0.247 nan 8.360 nan 0.000 0.506 141 K N 0.595 120.993 120.400 -0.003 0.000 2.353 141 K HA 0.208 4.528 4.320 -0.000 0.000 0.195 141 K C 1.962 178.543 176.600 -0.033 0.000 1.031 141 K CA -0.111 56.169 56.287 -0.013 0.000 1.079 141 K CB 0.382 32.877 32.500 -0.009 0.000 0.857 141 K HN 0.096 nan 8.250 nan 0.000 0.535 142 R N 0.846 121.323 120.500 -0.039 0.000 2.075 142 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 142 R C 2.310 178.522 176.300 -0.147 0.000 1.126 142 R CA 1.323 57.376 56.100 -0.078 0.000 0.963 142 R CB -0.327 29.932 30.300 -0.069 0.000 0.858 142 R HN 0.103 nan 8.270 nan 0.000 0.435 143 A N 1.592 124.335 122.820 -0.128 0.000 1.865 143 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 143 A C 1.603 179.067 177.584 -0.201 0.000 1.191 143 A CA 2.010 53.938 52.037 -0.181 0.000 0.623 143 A CB -0.538 18.431 19.000 -0.052 0.000 0.826 143 A HN 0.173 nan 8.150 nan 0.000 0.444 144 D N -1.304 119.016 120.400 -0.133 0.000 2.178 144 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 144 D C 1.797 178.027 176.300 -0.116 0.000 0.974 144 D CA 1.526 55.451 54.000 -0.125 0.000 0.841 144 D CB -0.247 40.509 40.800 -0.072 0.000 0.953 144 D HN 0.426 nan 8.370 nan 0.000 0.478 145 M N 0.221 119.757 119.600 -0.106 0.000 2.099 145 M HA -0.074 4.406 4.480 -0.000 0.000 0.262 145 M C 1.792 178.013 176.300 -0.133 0.000 1.067 145 M CA 1.026 56.266 55.300 -0.100 0.000 1.124 145 M CB -0.506 32.047 32.600 -0.077 0.000 1.353 145 M HN 0.017 nan 8.290 nan 0.000 0.410 146 L N -0.086 121.034 121.223 -0.171 0.000 2.042 146 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 146 L C 2.061 178.829 176.870 -0.171 0.000 1.076 146 L CA 2.286 57.011 54.840 -0.192 0.000 0.749 146 L CB -1.368 40.518 42.059 -0.288 0.000 0.893 146 L HN 0.429 nan 8.230 nan 0.000 0.432 147 T N -0.490 113.950 114.554 -0.190 0.000 2.737 147 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 147 T C 1.885 176.508 174.700 -0.127 0.000 1.040 147 T CA 1.928 63.918 62.100 -0.183 0.000 1.142 147 T CB -0.136 68.597 68.868 -0.225 0.000 0.861 147 T HN 0.398 nan 8.240 nan 0.000 0.456 148 K N 0.330 120.665 120.400 -0.109 0.000 2.021 148 K HA 0.163 4.483 4.320 -0.000 0.000 0.205 148 K C 2.288 178.843 176.600 -0.074 0.000 1.047 148 K CA 0.860 57.104 56.287 -0.071 0.000 0.943 148 K CB -0.260 32.204 32.500 -0.061 0.000 0.725 148 K HN 0.250 nan 8.250 nan 0.000 0.439 149 I N 1.961 122.457 120.570 -0.123 0.000 2.194 149 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 149 I C 2.271 178.335 176.117 -0.089 0.000 1.093 149 I CA 1.222 62.416 61.300 -0.178 0.000 1.355 149 I CB -0.403 37.396 38.000 -0.335 0.000 1.046 149 I HN 0.243 nan 8.210 nan 0.000 0.413 150 N N 0.762 119.418 118.700 -0.072 0.000 2.069 150 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 150 N C 1.736 177.244 175.510 -0.003 0.000 1.031 150 N CA 1.696 54.729 53.050 -0.029 0.000 0.852 150 N CB -0.229 38.225 38.487 -0.056 0.000 1.018 150 N HN 0.104 nan 8.380 nan 0.000 0.423 151 V N 0.618 120.524 119.914 -0.014 0.000 2.295 151 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 151 V C 2.407 178.530 176.094 0.048 0.000 1.049 151 V CA 1.893 64.195 62.300 0.004 0.000 1.024 151 V CB -1.239 30.586 31.823 0.003 0.000 0.648 151 V HN 0.515 nan 8.190 nan 0.000 0.447 152 A N -0.534 122.326 122.820 0.068 0.000 1.933 152 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 152 A C 2.196 179.928 177.584 0.246 0.000 1.175 152 A CA 1.672 53.795 52.037 0.143 0.000 0.628 152 A CB -0.385 18.674 19.000 0.098 0.000 0.814 152 A HN 0.539 nan 8.150 nan 0.000 0.444 153 E N -0.207 120.122 120.200 0.215 0.000 2.106 153 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 153 E C 2.149 178.843 176.600 0.156 0.000 0.984 153 E CA 0.967 57.517 56.400 0.249 0.000 0.806 153 E CB -0.294 29.531 29.700 0.209 0.000 0.750 153 E HN 0.605 nan 8.360 nan 0.000 0.458 154 Q N 0.327 120.176 119.800 0.082 0.000 2.119 154 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 154 Q C 2.448 178.470 176.000 0.037 0.000 0.972 154 Q CA 0.630 56.447 55.803 0.024 0.000 0.847 154 Q CB -0.512 28.222 28.738 -0.007 0.000 0.903 154 Q HN 0.172 nan 8.270 nan 0.000 0.433 155 V N 0.366 120.325 119.914 0.074 0.000 2.427 155 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 155 V C 2.053 178.225 176.094 0.131 0.000 1.051 155 V CA 1.541 63.890 62.300 0.080 0.000 1.048 155 V CB -0.752 31.131 31.823 0.099 0.000 0.666 155 V HN 0.217 nan 8.190 nan 0.000 0.456 156 Y N 2.054 122.346 120.300 -0.013 0.000 2.114 156 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 156 Y C 2.548 178.405 175.900 -0.072 0.000 1.143 156 Y CA 1.737 59.767 58.100 -0.118 0.000 1.135 156 Y CB -0.628 37.584 38.460 -0.412 0.000 0.980 156 Y HN 0.291 nan 8.280 nan 0.000 0.499 157 N N 0.337 119.024 118.700 -0.021 0.000 2.036 157 N HA -0.222 4.518 4.740 -0.000 0.000 0.195 157 N C 1.925 177.393 175.510 -0.071 0.000 1.037 157 N CA 1.639 54.666 53.050 -0.038 0.000 0.855 157 N CB -1.055 37.414 38.487 -0.029 0.000 1.033 157 N HN 0.399 nan 8.380 nan 0.000 0.423 158 L N 0.796 121.986 121.223 -0.055 0.000 2.043 158 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 158 L C 1.989 178.781 176.870 -0.130 0.000 1.075 158 L CA 1.983 56.773 54.840 -0.083 0.000 0.752 158 L CB -1.109 40.914 42.059 -0.059 0.000 0.891 158 L HN 0.232 nan 8.230 nan 0.000 0.432 159 G N -1.462 107.292 108.800 -0.077 0.000 2.534 159 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 159 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 159 G C 1.593 176.435 174.900 -0.097 0.000 1.128 159 G CA 0.389 45.462 45.100 -0.044 0.000 0.784 159 G HN 0.423 nan 8.290 nan 0.000 0.542 160 R N 0.460 120.846 120.500 -0.191 0.000 2.300 160 R HA 0.117 4.457 4.340 -0.000 0.000 0.199 160 R C 1.060 177.243 176.300 -0.195 0.000 0.920 160 R CA 0.417 56.382 56.100 -0.225 0.000 1.046 160 R CB 0.026 30.102 30.300 -0.373 0.000 0.984 160 R HN 0.346 nan 8.270 nan 0.000 0.493 161 T N -1.093 113.351 114.554 -0.184 0.000 2.932 161 T HA -0.036 4.314 4.350 -0.000 0.000 0.312 161 T C 1.579 176.172 174.700 -0.178 0.000 1.071 161 T CA 0.009 62.007 62.100 -0.170 0.000 1.128 161 T CB 1.563 70.331 68.868 -0.166 0.000 0.984 161 T HN 0.179 nan 8.240 nan 0.000 0.549 162 S N 2.634 118.243 115.700 -0.152 0.000 2.387 162 S HA -0.167 4.303 4.470 -0.000 0.000 0.230 162 S C 1.882 176.389 174.600 -0.155 0.000 1.035 162 S CA 1.227 59.346 58.200 -0.134 0.000 1.014 162 S CB -0.960 62.173 63.200 -0.111 0.000 0.836 162 S HN 0.734 nan 8.310 nan 0.000 0.466 163 I N 1.335 121.800 120.570 -0.175 0.000 2.142 163 I HA -0.130 4.040 4.170 -0.000 0.000 0.240 163 I C 2.558 178.517 176.117 -0.263 0.000 1.078 163 I CA 1.174 62.363 61.300 -0.185 0.000 1.343 163 I CB -0.590 37.307 38.000 -0.171 0.000 1.046 163 I HN 0.195 nan 8.210 nan 0.000 0.405 164 V N 0.823 120.520 119.914 -0.361 0.000 2.358 164 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 164 V C 2.459 178.111 176.094 -0.737 0.000 1.047 164 V CA 1.750 63.661 62.300 -0.648 0.000 1.035 164 V CB -0.743 30.613 31.823 -0.778 0.000 0.658 164 V HN 0.364 nan 8.190 nan 0.000 0.452 165 K N -0.030 120.125 120.400 -0.408 0.000 2.063 165 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 165 K C 2.485 179.061 176.600 -0.040 0.000 1.048 165 K CA 1.746 57.964 56.287 -0.114 0.000 0.928 165 K CB -0.395 32.085 32.500 -0.034 0.000 0.713 165 K HN 0.352 nan 8.250 nan 0.000 0.442 166 S N 0.810 116.451 115.700 -0.099 0.000 2.370 166 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 166 S C 2.099 176.665 174.600 -0.057 0.000 1.033 166 S CA 1.295 59.458 58.200 -0.062 0.000 1.011 166 S CB -0.236 62.917 63.200 -0.079 0.000 0.852 166 S HN 0.451 nan 8.310 nan 0.000 0.457 167 A N 1.264 123.998 122.820 -0.143 0.000 1.865 167 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 167 A C 1.914 179.504 177.584 0.009 0.000 1.191 167 A CA 1.563 53.522 52.037 -0.129 0.000 0.623 167 A CB -0.962 17.879 19.000 -0.264 0.000 0.826 167 A HN 0.650 nan 8.150 nan 0.000 0.444 168 W N -0.266 121.011 121.300 -0.039 0.000 2.355 168 W HA -0.109 4.551 4.660 -0.000 0.000 0.309 168 W C 2.281 178.783 176.519 -0.028 0.000 1.206 168 W CA 1.056 58.381 57.345 -0.034 0.000 1.284 168 W CB -1.234 28.206 29.460 -0.034 0.000 1.145 168 W HN 0.648 nan 8.180 nan 0.000 0.502 169 E N 0.871 121.199 120.200 0.213 0.000 2.097 169 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 169 E C 2.079 178.721 176.600 0.070 0.000 1.000 169 E CA 2.296 58.762 56.400 0.110 0.000 0.804 169 E CB -0.187 29.554 29.700 0.068 0.000 0.740 169 E HN 0.294 nan 8.360 nan 0.000 0.454 170 R N -0.720 119.814 120.500 0.057 0.000 2.319 170 R HA 0.137 4.477 4.340 -0.000 0.000 0.204 170 R C 1.056 177.381 176.300 0.041 0.000 0.954 170 R CA 0.658 56.779 56.100 0.034 0.000 1.066 170 R CB -0.109 30.198 30.300 0.013 0.000 0.991 170 R HN 0.171 nan 8.270 nan 0.000 0.486 171 G N 1.240 110.081 108.800 0.069 0.000 2.176 171 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.252 171 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.252 171 G C -0.280 174.659 174.900 0.065 0.000 1.024 171 G CA 0.475 45.613 45.100 0.065 0.000 0.755 171 G HN 0.610 nan 8.290 nan 0.000 0.507 172 Q N -0.080 119.767 119.800 0.078 0.000 2.314 172 Q HA 0.410 4.750 4.340 -0.000 0.000 0.258 172 Q C 0.625 176.689 176.000 0.106 0.000 0.954 172 Q CA -0.511 55.325 55.803 0.056 0.000 0.890 172 Q CB 0.450 29.195 28.738 0.012 0.000 1.210 172 Q HN 0.358 nan 8.270 nan 0.000 0.410 173 K N 4.001 124.438 120.400 0.062 0.000 2.383 173 K HA 0.221 4.540 4.320 -0.000 0.000 0.286 173 K C -1.470 175.160 176.600 0.050 0.000 1.051 173 K CA -0.210 56.115 56.287 0.064 0.000 0.974 173 K CB 0.274 32.785 32.500 0.017 0.000 0.968 173 K HN 0.455 nan 8.250 nan 0.000 0.475 174 L N 3.762 125.072 121.223 0.145 0.000 2.639 174 L HA 0.277 4.617 4.340 -0.000 0.000 0.264 174 L C -1.447 175.576 176.870 0.254 0.000 0.948 174 L CA -0.013 54.901 54.840 0.123 0.000 0.912 174 L CB 1.809 43.901 42.059 0.054 0.000 1.294 174 L HN 0.672 nan 8.230 nan 0.000 0.412 175 S N 5.453 121.190 115.700 0.062 0.000 2.482 175 S HA 0.871 5.341 4.470 -0.000 0.000 0.303 175 S C -0.764 173.817 174.600 -0.031 0.000 1.091 175 S CA -0.799 57.439 58.200 0.064 0.000 1.057 175 S CB 1.374 64.631 63.200 0.094 0.000 1.031 175 S HN 0.614 nan 8.310 nan 0.000 0.485 176 L N 4.128 125.277 121.223 -0.123 0.000 2.317 176 L HA 0.624 4.964 4.340 -0.000 0.000 0.281 176 L C -0.055 176.576 176.870 -0.399 0.000 1.024 176 L CA -0.794 53.966 54.840 -0.132 0.000 0.810 176 L CB 1.154 43.238 42.059 0.041 0.000 1.240 176 L HN 0.726 nan 8.230 nan 0.000 0.427 177 H N 1.326 120.362 119.070 -0.058 0.000 2.851 177 H HA 0.541 5.097 4.556 -0.000 0.000 0.372 177 H C -0.540 174.547 175.328 -0.401 0.000 1.158 177 H CA -0.809 55.125 56.048 -0.189 0.000 1.159 177 H CB 2.657 32.205 29.762 -0.356 0.000 1.757 177 H HN 0.751 nan 8.280 nan 0.000 0.546 178 G N 1.925 110.628 108.800 -0.162 0.000 2.760 178 G HA2 0.395 4.355 3.960 -0.000 0.000 0.285 178 G HA3 0.395 4.355 3.960 -0.000 0.000 0.285 178 G C -1.528 173.455 174.900 0.138 0.000 1.496 178 G CA -0.444 44.586 45.100 -0.117 0.000 1.026 178 G HN 0.306 nan 8.290 nan 0.000 0.536 179 W N 1.273 122.575 121.300 0.004 0.000 2.929 179 W HA 0.772 5.432 4.660 -0.000 0.000 0.345 179 W C -0.726 175.810 176.519 0.029 0.000 1.151 179 W CA -1.345 56.017 57.345 0.029 0.000 1.111 179 W CB 1.915 31.400 29.460 0.042 0.000 1.449 179 W HN 0.330 nan 8.180 nan 0.000 0.572 180 V N 1.595 121.697 119.914 0.314 0.000 2.808 180 V HA 0.366 4.486 4.120 -0.000 0.000 0.308 180 V C -1.209 175.028 176.094 0.238 0.000 1.099 180 V CA -1.086 61.322 62.300 0.180 0.000 0.920 180 V CB 1.788 33.646 31.823 0.059 0.000 1.014 180 V HN 0.389 nan 8.190 nan 0.000 0.425 181 Y N 0.556 120.968 120.300 0.187 0.000 2.468 181 Y HA 0.810 5.360 4.550 -0.000 0.000 0.342 181 Y C -0.500 175.483 175.900 0.138 0.000 1.021 181 Y CA -1.341 56.856 58.100 0.161 0.000 1.079 181 Y CB 1.358 39.915 38.460 0.162 0.000 1.226 181 Y HN 0.589 nan 8.280 nan 0.000 0.460 182 D N 2.664 123.211 120.400 0.245 0.000 2.277 182 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 182 D C 1.174 177.633 176.300 0.265 0.000 1.134 182 D CA -0.225 53.866 54.000 0.153 0.000 0.863 182 D CB 2.014 42.901 40.800 0.146 0.000 1.143 182 D HN 0.680 nan 8.370 nan 0.000 0.458 183 V N 2.313 122.337 119.914 0.183 0.000 2.867 183 V HA -0.154 3.966 4.120 -0.000 0.000 0.260 183 V C 1.443 177.622 176.094 0.143 0.000 1.099 183 V CA 1.072 63.514 62.300 0.235 0.000 1.122 183 V CB -0.490 31.430 31.823 0.161 0.000 0.708 183 V HN 0.374 nan 8.190 nan 0.000 0.490 184 N N 1.365 120.132 118.700 0.111 0.000 2.207 184 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 184 N C 1.413 176.961 175.510 0.062 0.000 1.020 184 N CA 1.807 54.903 53.050 0.076 0.000 0.858 184 N CB -0.243 38.288 38.487 0.073 0.000 0.991 184 N HN 0.627 nan 8.380 nan 0.000 0.427 185 D N -0.898 119.558 120.400 0.092 0.000 2.338 185 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 185 D C 1.294 177.479 176.300 -0.192 0.000 0.967 185 D CA 0.958 54.991 54.000 0.056 0.000 0.896 185 D CB -0.164 40.818 40.800 0.303 0.000 1.028 185 D HN 0.267 nan 8.370 nan 0.000 0.493 186 G N 0.634 109.405 108.800 -0.049 0.000 2.148 186 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 186 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 186 G C -0.097 174.657 174.900 -0.244 0.000 0.981 186 G CA -0.203 44.795 45.100 -0.170 0.000 0.670 186 G HN 0.268 nan 8.290 nan 0.000 0.528 187 F N 0.560 120.561 119.950 0.086 0.000 2.424 187 F HA 0.530 5.057 4.527 -0.000 0.000 0.356 187 F C 1.298 177.156 175.800 0.097 0.000 1.110 187 F CA -0.925 57.104 58.000 0.048 0.000 1.161 187 F CB 0.907 39.920 39.000 0.021 0.000 1.115 187 F HN -0.074 nan 8.300 nan 0.000 0.507 188 L N 4.825 126.181 121.223 0.223 0.000 2.462 188 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 188 L C -0.386 176.503 176.870 0.032 0.000 1.166 188 L CA -0.263 54.659 54.840 0.137 0.000 0.880 188 L CB 0.206 42.234 42.059 -0.050 0.000 1.142 188 L HN 0.321 nan 8.230 nan 0.000 0.473 189 V N 2.521 122.477 119.914 0.071 0.000 2.448 189 V HA 0.196 4.316 4.120 -0.000 0.000 0.295 189 V C -0.138 175.976 176.094 0.034 0.000 1.025 189 V CA -0.779 61.531 62.300 0.017 0.000 0.859 189 V CB 1.954 33.812 31.823 0.058 0.000 0.988 189 V HN 0.615 nan 8.190 nan 0.000 0.431 190 D N 3.417 123.799 120.400 -0.029 0.000 2.390 190 D HA 0.140 4.780 4.640 -0.000 0.000 0.249 190 D C 0.790 177.185 176.300 0.157 0.000 1.144 190 D CA 0.015 54.092 54.000 0.128 0.000 0.880 190 D CB 1.478 42.328 40.800 0.084 0.000 1.182 190 D HN 0.430 nan 8.370 nan 0.000 0.451 191 Q N 2.463 122.395 119.800 0.221 0.000 2.425 191 Q HA 0.183 4.523 4.340 -0.000 0.000 0.204 191 Q C 1.367 177.428 176.000 0.102 0.000 0.933 191 Q CA 0.703 56.582 55.803 0.127 0.000 0.939 191 Q CB 0.883 29.688 28.738 0.111 0.000 1.044 191 Q HN 0.832 nan 8.270 nan 0.000 0.513 192 G N -0.051 108.833 108.800 0.140 0.000 2.254 192 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.225 192 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.225 192 G C 0.201 175.169 174.900 0.114 0.000 1.003 192 G CA 0.075 45.238 45.100 0.105 0.000 0.622 192 G HN 0.204 nan 8.290 nan 0.000 0.507 193 V N 2.770 122.764 119.914 0.132 0.000 2.470 193 V HA 0.696 4.816 4.120 -0.000 0.000 0.276 193 V C 0.453 176.632 176.094 0.141 0.000 1.040 193 V CA 0.462 62.850 62.300 0.146 0.000 1.008 193 V CB 1.407 33.341 31.823 0.185 0.000 0.990 193 V HN 0.450 nan 8.190 nan 0.000 0.477 194 M N 5.095 124.763 119.600 0.113 0.000 2.265 194 M HA 0.619 5.099 4.480 -0.000 0.000 0.262 194 M C -1.122 175.199 176.300 0.036 0.000 1.026 194 M CA -0.305 55.033 55.300 0.062 0.000 0.987 194 M CB 1.813 34.484 32.600 0.117 0.000 1.937 194 M HN 0.704 nan 8.290 nan 0.000 0.481 195 A N 2.867 125.699 122.820 0.019 0.000 2.355 195 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 195 A C 0.451 178.026 177.584 -0.015 0.000 1.094 195 A CA -0.231 51.815 52.037 0.015 0.000 0.764 195 A CB 0.822 19.928 19.000 0.177 0.000 1.230 195 A HN 0.860 nan 8.150 nan 0.000 0.448 196 T N -1.916 112.499 114.554 -0.232 0.000 3.084 196 T HA 0.496 4.846 4.350 -0.000 0.000 0.270 196 T C 0.295 174.370 174.700 -1.042 0.000 1.008 196 T CA 0.519 62.439 62.100 -0.300 0.000 0.900 196 T CB -0.774 67.994 68.868 -0.166 0.000 1.084 196 T HN 1.964 nan 8.240 nan 0.000 0.538 197 S N -0.483 114.241 115.700 -1.626 0.000 2.645 197 S HA 0.520 4.990 4.470 -0.000 0.000 0.268 197 S C 0.124 173.996 174.600 -1.213 0.000 1.110 197 S CA -0.823 56.345 58.200 -1.721 0.000 0.823 197 S CB 1.687 64.452 63.200 -0.726 0.000 1.091 197 S HN 0.046 nan 8.310 nan 0.000 0.466 198 R N 1.188 121.332 120.500 -0.594 0.000 2.090 198 R HA 0.106 4.446 4.340 -0.000 0.000 0.228 198 R C 2.065 178.319 176.300 -0.076 0.000 1.110 198 R CA 2.213 58.247 56.100 -0.110 0.000 0.973 198 R CB -0.944 29.406 30.300 0.083 0.000 0.869 198 R HN 0.867 nan 8.270 nan 0.000 0.440 199 E N -0.429 119.702 120.200 -0.115 0.000 2.038 199 E HA -0.210 4.139 4.350 -0.000 0.000 0.195 199 E C 1.383 177.949 176.600 -0.056 0.000 1.000 199 E CA 2.309 58.672 56.400 -0.063 0.000 0.803 199 E CB -0.250 29.405 29.700 -0.075 0.000 0.750 199 E HN 0.530 nan 8.360 nan 0.000 0.448 200 T N -0.219 114.259 114.554 -0.126 0.000 2.881 200 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 200 T C 1.950 176.641 174.700 -0.016 0.000 1.068 200 T CA 1.115 63.164 62.100 -0.086 0.000 1.131 200 T CB -0.353 68.434 68.868 -0.136 0.000 0.871 200 T HN 0.184 nan 8.240 nan 0.000 0.479 201 L N 1.417 122.636 121.223 -0.007 0.000 2.017 201 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 201 L C 2.595 179.601 176.870 0.226 0.000 1.073 201 L CA 2.007 56.935 54.840 0.148 0.000 0.745 201 L CB -0.890 41.302 42.059 0.223 0.000 0.894 201 L HN 0.181 nan 8.230 nan 0.000 0.432 202 E N -0.123 120.193 120.200 0.194 0.000 2.047 202 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 202 E C 2.103 178.789 176.600 0.144 0.000 0.987 202 E CA 1.829 58.358 56.400 0.214 0.000 0.799 202 E CB -0.344 29.453 29.700 0.161 0.000 0.752 202 E HN 0.587 nan 8.360 nan 0.000 0.449 203 I N 0.445 121.065 120.570 0.084 0.000 2.099 203 I HA -0.322 3.848 4.170 -0.000 0.000 0.239 203 I C 2.426 178.571 176.117 0.047 0.000 1.066 203 I CA 1.695 63.024 61.300 0.048 0.000 1.324 203 I CB -0.612 37.401 38.000 0.022 0.000 1.037 203 I HN 0.189 nan 8.210 nan 0.000 0.401 204 S N -0.067 115.671 115.700 0.063 0.000 2.447 204 S HA -0.240 4.230 4.470 -0.000 0.000 0.233 204 S C 2.033 176.672 174.600 0.065 0.000 1.006 204 S CA 0.799 59.034 58.200 0.059 0.000 0.957 204 S CB -0.800 62.443 63.200 0.073 0.000 0.773 204 S HN 0.558 nan 8.310 nan 0.000 0.507 205 Y N 2.490 122.770 120.300 -0.034 0.000 2.184 205 Y HA 0.111 4.661 4.550 -0.000 0.000 0.290 205 Y C 2.451 178.277 175.900 -0.124 0.000 1.129 205 Y CA 1.276 59.305 58.100 -0.119 0.000 1.144 205 Y CB -0.405 37.861 38.460 -0.324 0.000 0.995 205 Y HN 0.098 nan 8.280 nan 0.000 0.513 206 R N 0.252 120.634 120.500 -0.197 0.000 2.096 206 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 206 R C 1.903 178.088 176.300 -0.192 0.000 1.139 206 R CA 1.821 57.789 56.100 -0.220 0.000 0.952 206 R CB -0.443 29.826 30.300 -0.053 0.000 0.854 206 R HN 0.389 nan 8.270 nan 0.000 0.436 207 N N 0.409 119.044 118.700 -0.108 0.000 2.142 207 N HA -0.103 4.636 4.740 -0.000 0.000 0.186 207 N C 1.625 177.082 175.510 -0.089 0.000 1.023 207 N CA 1.427 54.433 53.050 -0.074 0.000 0.852 207 N CB -0.428 38.040 38.487 -0.031 0.000 0.998 207 N HN 0.233 nan 8.380 nan 0.000 0.424 208 A N 1.451 124.207 122.820 -0.108 0.000 1.883 208 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 208 A C 2.074 179.570 177.584 -0.146 0.000 1.186 208 A CA 1.054 53.033 52.037 -0.098 0.000 0.624 208 A CB -0.465 18.493 19.000 -0.070 0.000 0.822 208 A HN 0.127 nan 8.150 nan 0.000 0.444 209 I N -0.234 120.180 120.570 -0.260 0.000 2.286 209 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 209 I C 2.946 178.995 176.117 -0.113 0.000 1.104 209 I CA 1.280 62.449 61.300 -0.219 0.000 1.397 209 I CB -1.665 36.136 38.000 -0.332 0.000 1.072 209 I HN 0.360 nan 8.210 nan 0.000 0.417 210 A N 1.111 123.863 122.820 -0.114 0.000 1.908 210 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 210 A C 2.505 180.062 177.584 -0.045 0.000 1.181 210 A CA 1.653 53.652 52.037 -0.064 0.000 0.627 210 A CB -0.603 18.361 19.000 -0.060 0.000 0.818 210 A HN 0.317 nan 8.150 nan 0.000 0.445 211 R N -0.826 119.644 120.500 -0.049 0.000 2.073 211 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 211 R C 1.969 178.251 176.300 -0.030 0.000 1.134 211 R CA 1.285 57.364 56.100 -0.034 0.000 0.952 211 R CB -0.396 29.887 30.300 -0.029 0.000 0.850 211 R HN 0.372 nan 8.270 nan 0.000 0.433 212 L N 0.619 121.817 121.223 -0.041 0.000 2.191 212 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 212 L C 1.863 178.720 176.870 -0.022 0.000 1.103 212 L CA 1.595 56.411 54.840 -0.038 0.000 0.769 212 L CB -0.798 41.223 42.059 -0.064 0.000 0.908 212 L HN 0.182 nan 8.230 nan 0.000 0.438 213 S N -0.544 115.148 115.700 -0.013 0.000 2.522 213 S HA 0.090 4.560 4.470 -0.000 0.000 0.227 213 S C 0.962 175.565 174.600 0.005 0.000 0.986 213 S CA 0.048 58.254 58.200 0.010 0.000 0.929 213 S CB 0.135 63.348 63.200 0.022 0.000 0.769 213 S HN 0.117 nan 8.310 nan 0.000 0.529 214 I N 3.301 123.868 120.570 -0.005 0.000 2.294 214 I HA 0.213 4.383 4.170 -0.000 0.000 0.295 214 I C -0.213 175.901 176.117 -0.004 0.000 1.098 214 I CA -0.148 61.149 61.300 -0.005 0.000 1.277 214 I CB -0.477 37.517 38.000 -0.009 0.000 1.434 214 I HN 0.096 nan 8.210 nan 0.000 0.498 215 L N 5.569 126.792 121.223 -0.000 0.000 2.276 215 L HA 0.289 4.629 4.340 -0.000 0.000 0.286 215 L C 0.559 177.428 176.870 -0.002 0.000 1.061 215 L CA -0.630 54.210 54.840 -0.000 0.000 0.807 215 L CB 0.849 42.911 42.059 0.005 0.000 1.177 215 L HN 0.431 nan 8.230 nan 0.000 0.429 216 D N 2.047 122.445 120.400 -0.003 0.000 2.368 216 D HA -0.061 4.579 4.640 -0.000 0.000 0.240 216 D C 0.953 177.253 176.300 -0.001 0.000 1.169 216 D CA 0.060 54.058 54.000 -0.003 0.000 0.906 216 D CB 1.214 42.011 40.800 -0.005 0.000 1.187 216 D HN 0.553 nan 8.370 nan 0.000 0.435 217 E N 0.840 121.040 120.200 -0.001 0.000 2.150 217 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 217 E C 0.974 177.574 176.600 0.001 0.000 0.985 217 E CA 0.939 57.339 56.400 0.001 0.000 0.814 217 E CB 0.237 29.937 29.700 0.000 0.000 0.752 217 E HN 0.414 nan 8.360 nan 0.000 0.466 218 E N 0.793 120.994 120.200 0.001 0.000 2.401 218 E HA -0.087 4.263 4.350 -0.000 0.000 0.199 218 E C -0.069 176.533 176.600 0.002 0.000 1.023 218 E CA 0.543 56.944 56.400 0.001 0.000 0.859 218 E CB -0.081 29.620 29.700 0.001 0.000 0.780 218 E HN 0.104 nan 8.360 nan 0.000 0.523 219 N N 1.423 120.124 118.700 0.002 0.000 2.501 219 N HA 0.208 4.948 4.740 -0.000 0.000 0.245 219 N C -0.081 175.432 175.510 0.006 0.000 0.974 219 N CA -0.412 52.639 53.050 0.003 0.000 0.941 219 N CB 1.434 39.921 38.487 -0.000 0.000 1.122 219 N HN 0.073 nan 8.380 nan 0.000 0.507 220 I N 0.000 120.575 120.570 0.008 0.000 2.984 220 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 220 I CA 0.000 61.306 61.300 0.010 0.000 1.566 220 I CB 0.000 38.007 38.000 0.012 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494