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 2hz6_1_A DATA FIRST_RESID 29 DATA SEQUENCE PETLLFVSTL DGSLHAVSKR TGSIKWTLKE DPVLQVPXXX XXPAFLPDPN DATA SEQUENCE DGSLYTLXXX XXEGLTKLPF TIPELVQASP CRXXXXXLYM GKKQDIWYVI DATA SEQUENCE DLXXXXXXXX XXXXXXXXXX XXXXLLYLGR TEYTITMYDT KTRELRWNAT DATA SEQUENCE YFDYAASLPE DDVDYKMSHF VSNGDGLVVT VDSESGDVLW IQNYASPVVA DATA SEQUENCE FYVWQREGLR KVMHINVAVE TLRYLTFMSG EVGRITKWKY PFPKETEAKS DATA SEQUENCE KLTPTLYVGK YSTSLYASPS MVHEGVAVVX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXY WLLIGHHETP 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.402 177.300 0.169 0.000 1.155 29 P CA 0.000 63.208 63.100 0.180 0.000 0.800 29 P CB 0.000 31.821 31.700 0.202 0.000 0.726 30 E N -1.327 118.947 120.200 0.123 0.000 2.489 30 E HA 0.429 4.780 4.350 0.001 0.000 0.193 30 E C 1.572 178.229 176.600 0.096 0.000 1.057 30 E CA 2.025 58.493 56.400 0.113 0.000 0.866 30 E CB -0.708 29.047 29.700 0.092 0.000 0.916 30 E HN 0.941 nan 8.360 nan 0.000 0.500 31 T N -0.421 114.178 114.554 0.075 0.000 3.040 31 T HA 0.513 4.863 4.350 0.001 0.000 0.250 31 T C 1.009 175.709 174.700 0.001 0.000 1.058 31 T CA -0.228 61.902 62.100 0.049 0.000 0.988 31 T CB -0.244 68.645 68.868 0.036 0.000 0.993 31 T HN 0.259 nan 8.240 nan 0.000 0.519 32 L N 1.887 123.086 121.223 -0.040 0.000 2.395 32 L HA 0.516 4.857 4.340 0.001 0.000 0.269 32 L C -0.344 176.360 176.870 -0.276 0.000 1.133 32 L CA -0.958 53.730 54.840 -0.252 0.000 0.812 32 L CB 1.363 43.154 42.059 -0.447 0.000 1.125 32 L HN 0.181 nan 8.230 nan 0.000 0.452 33 L N 2.700 123.692 121.223 -0.384 0.000 2.365 33 L HA 0.512 4.852 4.340 0.001 0.000 0.273 33 L C -1.175 175.439 176.870 -0.426 0.000 1.000 33 L CA -0.209 54.536 54.840 -0.158 0.000 0.819 33 L CB 1.658 43.787 42.059 0.117 0.000 1.284 33 L HN 0.311 nan 8.230 nan 0.000 0.418 34 F N 4.257 124.222 119.950 0.025 0.000 2.388 34 F HA 0.419 4.946 4.527 0.001 0.000 0.358 34 F C 0.365 176.103 175.800 -0.103 0.000 1.122 34 F CA -0.680 57.278 58.000 -0.069 0.000 1.056 34 F CB 1.725 40.708 39.000 -0.028 0.000 1.155 34 F HN 0.067 nan 8.300 nan 0.000 0.461 35 V N 2.875 122.737 119.914 -0.088 0.000 2.333 35 V HA 0.248 4.369 4.120 0.001 0.000 0.274 35 V C 0.057 175.995 176.094 -0.260 0.000 1.028 35 V CA -0.577 61.548 62.300 -0.292 0.000 0.851 35 V CB 1.184 32.742 31.823 -0.442 0.000 1.000 35 V HN 0.758 nan 8.190 nan 0.000 0.456 36 S N 4.604 120.133 115.700 -0.286 0.000 2.430 36 S HA 0.555 5.025 4.470 0.001 0.000 0.289 36 S C 0.252 174.770 174.600 -0.138 0.000 1.143 36 S CA -0.351 57.784 58.200 -0.108 0.000 1.067 36 S CB 0.451 63.682 63.200 0.052 0.000 0.964 36 S HN 0.985 nan 8.310 nan 0.000 0.485 37 T N 2.900 117.403 114.554 -0.085 0.000 2.932 37 T HA 0.441 4.791 4.350 0.001 0.000 0.289 37 T C 1.443 176.129 174.700 -0.023 0.000 1.039 37 T CA -0.983 61.094 62.100 -0.039 0.000 1.024 37 T CB 0.888 69.771 68.868 0.026 0.000 1.090 37 T HN 0.487 nan 8.240 nan 0.000 0.496 38 L N 0.878 122.095 121.223 -0.009 0.000 2.270 38 L HA -0.111 4.230 4.340 0.001 0.000 0.217 38 L C 1.856 178.655 176.870 -0.117 0.000 1.107 38 L CA 1.961 56.748 54.840 -0.089 0.000 0.772 38 L CB -0.376 41.673 42.059 -0.017 0.000 0.902 38 L HN 0.866 nan 8.230 nan 0.000 0.439 39 D N -1.893 118.554 120.400 0.078 0.000 2.340 39 D HA 0.098 4.738 4.640 0.001 0.000 0.217 39 D C 1.292 177.599 176.300 0.011 0.000 1.081 39 D CA 0.735 54.825 54.000 0.151 0.000 0.842 39 D CB 0.553 41.502 40.800 0.249 0.000 0.934 39 D HN 0.226 nan 8.370 nan 0.000 0.511 40 G N -0.443 108.321 108.800 -0.060 0.000 2.218 40 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 40 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 40 G C 0.218 175.066 174.900 -0.088 0.000 0.994 40 G CA 0.017 45.054 45.100 -0.104 0.000 0.637 40 G HN 0.330 nan 8.290 nan 0.000 0.505 41 S N 0.690 116.328 115.700 -0.104 0.000 2.488 41 S HA 0.527 4.998 4.470 0.001 0.000 0.278 41 S C -0.033 174.340 174.600 -0.378 0.000 1.259 41 S CA -0.046 58.001 58.200 -0.255 0.000 1.061 41 S CB 1.541 64.569 63.200 -0.287 0.000 0.910 41 S HN 0.740 nan 8.310 nan 0.000 0.491 42 L N 5.727 126.757 121.223 -0.321 0.000 2.295 42 L HA 0.460 4.801 4.340 0.001 0.000 0.285 42 L C -0.731 175.891 176.870 -0.414 0.000 1.035 42 L CA -0.098 54.599 54.840 -0.238 0.000 0.806 42 L CB 0.711 42.757 42.059 -0.022 0.000 1.214 42 L HN 0.587 nan 8.230 nan 0.000 0.426 43 H N 4.353 123.309 119.070 -0.189 0.000 2.505 43 H HA 0.541 5.097 4.556 0.001 0.000 0.338 43 H C -0.583 174.412 175.328 -0.554 0.000 1.057 43 H CA -0.581 55.271 56.048 -0.326 0.000 1.202 43 H CB 1.875 31.428 29.762 -0.349 0.000 1.466 43 H HN 0.733 nan 8.280 nan 0.000 0.499 44 A N 4.585 126.940 122.820 -0.775 0.000 2.527 44 A HA 0.402 4.722 4.320 0.001 0.000 0.313 44 A C 0.031 177.189 177.584 -0.710 0.000 1.410 44 A CA -0.399 50.874 52.037 -1.274 0.000 1.060 44 A CB -0.390 17.110 19.000 -2.500 0.000 1.137 44 A HN 0.383 nan 8.150 nan 0.000 0.542 45 V N 2.027 121.626 119.914 -0.524 0.000 2.547 45 V HA 0.619 4.740 4.120 0.001 0.000 0.299 45 V C 1.069 176.997 176.094 -0.277 0.000 1.040 45 V CA 0.010 62.122 62.300 -0.314 0.000 0.913 45 V CB 1.698 33.426 31.823 -0.158 0.000 0.992 45 V HN 1.009 nan 8.190 nan 0.000 0.449 46 S N 2.888 118.425 115.700 -0.272 0.000 2.466 46 S HA 0.393 4.864 4.470 0.001 0.000 0.286 46 S C 1.362 175.853 174.600 -0.183 0.000 1.221 46 S CA 0.285 58.354 58.200 -0.218 0.000 1.091 46 S CB 0.062 63.122 63.200 -0.233 0.000 0.956 46 S HN 1.055 nan 8.310 nan 0.000 0.501 47 K N 1.759 122.147 120.400 -0.020 0.000 2.442 47 K HA 0.047 4.367 4.320 0.001 0.000 0.199 47 K C 2.155 178.865 176.600 0.185 0.000 1.044 47 K CA 2.059 58.449 56.287 0.170 0.000 0.941 47 K CB -1.126 31.493 32.500 0.197 0.000 0.759 47 K HN 0.980 nan 8.250 nan 0.000 0.472 48 R N -0.963 119.531 120.500 -0.010 0.000 2.056 48 R HA 0.321 4.661 4.340 0.001 0.000 0.215 48 R C 2.960 179.121 176.300 -0.232 0.000 1.205 48 R CA 1.848 57.935 56.100 -0.021 0.000 1.020 48 R CB -1.492 28.792 30.300 -0.026 0.000 0.911 48 R HN 0.617 nan 8.270 nan 0.000 0.451 49 T N -1.746 112.583 114.554 -0.375 0.000 2.735 49 T HA 0.359 4.710 4.350 0.001 0.000 0.256 49 T C 2.075 176.088 174.700 -1.144 0.000 1.042 49 T CA 2.972 64.777 62.100 -0.492 0.000 1.147 49 T CB -0.274 68.408 68.868 -0.310 0.000 0.865 49 T HN 1.676 nan 8.240 nan 0.000 0.421 50 G N 0.047 108.094 108.800 -1.255 0.000 2.184 50 G HA2 -0.037 3.923 3.960 0.001 0.000 0.206 50 G HA3 -0.037 3.923 3.960 0.001 0.000 0.206 50 G C 0.314 174.770 174.900 -0.739 0.000 0.995 50 G CA 0.391 44.334 45.100 -1.929 0.000 0.651 50 G HN 0.917 nan 8.290 nan 0.000 0.511 51 S N 0.349 115.765 115.700 -0.473 0.000 2.601 51 S HA 0.641 5.112 4.470 0.001 0.000 0.271 51 S C 0.690 175.178 174.600 -0.187 0.000 1.305 51 S CA -0.455 57.596 58.200 -0.248 0.000 1.022 51 S CB 1.595 64.677 63.200 -0.198 0.000 0.940 51 S HN 0.367 nan 8.310 nan 0.000 0.525 52 I N 2.431 122.926 120.570 -0.125 0.000 2.533 52 I HA 0.181 4.351 4.170 0.001 0.000 0.284 52 I C 1.382 177.439 176.117 -0.101 0.000 1.109 52 I CA -0.176 61.049 61.300 -0.125 0.000 1.412 52 I CB 0.548 38.493 38.000 -0.093 0.000 1.396 52 I HN 0.917 nan 8.210 nan 0.000 0.543 53 K N 8.270 128.576 120.400 -0.156 0.000 2.172 53 K HA 0.092 4.412 4.320 0.001 0.000 0.203 53 K C 0.099 176.769 176.600 0.117 0.000 1.040 53 K CA 0.573 56.834 56.287 -0.044 0.000 0.974 53 K CB 0.341 32.793 32.500 -0.080 0.000 0.857 53 K HN 0.814 nan 8.250 nan 0.000 0.464 54 W N -1.028 120.283 121.300 0.018 0.000 3.256 54 W HA 0.638 5.298 4.660 0.001 0.000 0.324 54 W C -1.513 175.058 176.519 0.087 0.000 1.196 54 W CA -0.924 56.448 57.345 0.044 0.000 1.206 54 W CB 0.306 29.785 29.460 0.032 0.000 1.385 54 W HN -0.118 nan 8.180 nan 0.000 0.522 55 T N 3.838 118.594 114.554 0.336 0.000 2.779 55 T HA 0.481 4.832 4.350 0.001 0.000 0.280 55 T C -0.633 174.194 174.700 0.212 0.000 0.987 55 T CA -0.532 61.708 62.100 0.234 0.000 0.966 55 T CB 1.537 70.556 68.868 0.252 0.000 0.933 55 T HN 0.415 nan 8.240 nan 0.000 0.442 56 L N 3.280 124.580 121.223 0.129 0.000 2.294 56 L HA 0.700 5.040 4.340 0.001 0.000 0.283 56 L C 0.021 176.862 176.870 -0.049 0.000 1.015 56 L CA -0.681 54.210 54.840 0.084 0.000 0.831 56 L CB 0.363 42.528 42.059 0.177 0.000 1.217 56 L HN 0.683 nan 8.230 nan 0.000 0.420 57 K N 4.380 124.742 120.400 -0.063 0.000 2.334 57 K HA 0.584 4.904 4.320 0.001 0.000 0.265 57 K C -0.645 175.884 176.600 -0.118 0.000 1.039 57 K CA -0.666 55.573 56.287 -0.080 0.000 0.920 57 K CB 1.025 33.503 32.500 -0.036 0.000 1.160 57 K HN 0.669 nan 8.250 nan 0.000 0.451 58 E N 0.261 120.375 120.200 -0.144 0.000 2.604 58 E HA 0.323 4.674 4.350 0.001 0.000 0.201 58 E C -0.818 175.644 176.600 -0.229 0.000 0.728 58 E CA -0.855 55.437 56.400 -0.180 0.000 1.030 58 E CB 0.376 29.956 29.700 -0.201 0.000 1.759 58 E HN 0.705 nan 8.360 nan 0.000 0.377 59 D N 3.317 123.475 120.400 -0.403 0.000 2.425 59 D HA 0.119 4.760 4.640 0.001 0.000 0.247 59 D C -1.975 173.949 176.300 -0.628 0.000 1.147 59 D CA -0.758 52.840 54.000 -0.671 0.000 0.879 59 D CB 0.379 40.249 40.800 -1.550 0.000 1.179 59 D HN 0.030 nan 8.370 nan 0.000 0.456 60 P HA -0.046 nan 4.420 nan 0.000 0.267 60 P C 1.273 178.411 177.300 -0.270 0.000 1.209 60 P CA -0.271 62.665 63.100 -0.274 0.000 0.763 60 P CB 1.040 32.636 31.700 -0.174 0.000 0.816 61 V N 3.005 122.796 119.914 -0.206 0.000 2.357 61 V HA -0.240 3.881 4.120 0.001 0.000 0.257 61 V C 1.341 177.484 176.094 0.082 0.000 1.082 61 V CA 1.982 64.252 62.300 -0.050 0.000 1.078 61 V CB -0.925 30.879 31.823 -0.030 0.000 0.663 61 V HN 0.475 nan 8.190 nan 0.000 0.455 62 L N -1.240 119.934 121.223 -0.082 0.000 2.393 62 L HA 0.547 4.888 4.340 0.001 0.000 0.260 62 L C -0.184 176.684 176.870 -0.004 0.000 1.002 62 L CA 0.050 54.905 54.840 0.025 0.000 0.818 62 L CB 2.172 44.213 42.059 -0.029 0.000 1.369 62 L HN 0.031 nan 8.230 nan 0.000 0.412 63 Q N 1.114 120.967 119.800 0.088 0.000 2.507 63 Q HA 0.242 4.583 4.340 0.001 0.000 0.317 63 Q C -1.149 174.894 176.000 0.072 0.000 0.798 63 Q CA -0.271 55.589 55.803 0.095 0.000 1.063 63 Q CB 1.650 30.452 28.738 0.105 0.000 1.410 63 Q HN 0.334 nan 8.270 nan 0.000 0.386 64 V N 2.142 122.114 119.914 0.097 0.000 2.441 64 V HA 0.143 4.263 4.120 0.001 0.000 0.279 64 V C -1.224 174.906 176.094 0.060 0.000 0.990 64 V CA 0.496 62.833 62.300 0.061 0.000 1.116 64 V CB -0.492 31.470 31.823 0.232 0.000 0.977 64 V HN 0.290 nan 8.190 nan 0.000 0.470 72 A N -0.112 122.709 122.820 0.002 0.000 1.691 72 A HA 0.697 5.017 4.320 0.001 0.000 0.137 72 A C -0.679 176.520 177.584 -0.642 0.000 1.444 72 A CA 0.252 52.121 52.037 -0.281 0.000 1.955 72 A CB -0.124 18.807 19.000 -0.115 0.000 1.909 72 A HN 0.674 nan 8.150 nan 0.000 1.201 73 F N 1.181 120.776 119.950 -0.592 0.000 2.458 73 F HA 0.622 5.150 4.527 0.001 0.000 0.336 73 F C -0.207 175.520 175.800 -0.121 0.000 1.114 73 F CA -0.494 57.153 58.000 -0.588 0.000 0.987 73 F CB 1.747 39.894 39.000 -1.423 0.000 1.130 73 F HN 0.111 nan 8.300 nan 0.000 0.458 74 L N 5.939 127.222 121.223 0.100 0.000 2.270 74 L HA 0.362 4.703 4.340 0.001 0.000 0.286 74 L C -2.333 174.696 176.870 0.266 0.000 1.059 74 L CA -1.866 53.081 54.840 0.177 0.000 0.839 74 L CB 0.630 42.722 42.059 0.056 0.000 1.221 74 L HN 0.296 nan 8.230 nan 0.000 0.431 75 P HA 0.041 nan 4.420 nan 0.000 0.274 75 P C -0.915 176.504 177.300 0.198 0.000 1.260 75 P CA -0.299 62.927 63.100 0.209 0.000 0.793 75 P CB 0.673 32.498 31.700 0.210 0.000 1.048 76 D N 0.254 120.680 120.400 0.044 0.000 2.440 76 D HA 0.219 4.860 4.640 0.001 0.000 0.252 76 D C -1.986 174.276 176.300 -0.064 0.000 1.180 76 D CA -2.295 51.752 54.000 0.078 0.000 0.894 76 D CB 0.976 41.842 40.800 0.110 0.000 1.111 76 D HN -0.009 nan 8.370 nan 0.000 0.544 77 P HA -0.126 nan 4.420 nan 0.000 0.221 77 P C 0.829 178.186 177.300 0.095 0.000 1.141 77 P CA 1.203 64.281 63.100 -0.038 0.000 0.794 77 P CB 0.021 31.595 31.700 -0.211 0.000 0.764 78 N N -0.411 118.329 118.700 0.067 0.000 2.314 78 N HA 0.103 4.844 4.740 0.001 0.000 0.200 78 N C 0.324 175.889 175.510 0.093 0.000 1.135 78 N CA 0.744 53.851 53.050 0.095 0.000 0.835 78 N CB -0.738 37.812 38.487 0.105 0.000 0.989 78 N HN 0.265 nan 8.380 nan 0.000 0.478 79 D N -5.320 115.106 120.400 0.042 0.000 4.436 79 D HA 0.043 4.683 4.640 0.001 0.000 0.102 79 D C 0.712 176.839 176.300 -0.287 0.000 0.437 79 D CA 0.527 54.544 54.000 0.028 0.000 0.589 79 D CB -1.777 39.036 40.800 0.022 0.000 1.642 79 D HN 0.785 nan 8.370 nan 0.000 0.147 80 G N 0.091 108.319 108.800 -0.954 0.000 2.216 80 G HA2 -0.361 3.600 3.960 0.001 0.000 0.269 80 G HA3 -0.361 3.600 3.960 0.001 0.000 0.269 80 G C 0.676 175.351 174.900 -0.374 0.000 0.981 80 G CA 0.768 45.311 45.100 -0.928 0.000 0.658 80 G HN 0.832 nan 8.290 nan 0.000 0.539 81 S N -0.639 114.918 115.700 -0.239 0.000 2.550 81 S HA 0.377 4.848 4.470 0.001 0.000 0.285 81 S C 0.149 174.630 174.600 -0.199 0.000 1.326 81 S CA 0.148 58.225 58.200 -0.205 0.000 1.037 81 S CB 1.154 64.274 63.200 -0.133 0.000 0.838 81 S HN 0.444 nan 8.310 nan 0.000 0.519 82 L N 1.809 122.818 121.223 -0.356 0.000 2.370 82 L HA 0.643 4.983 4.340 0.001 0.000 0.266 82 L C -1.081 175.556 176.870 -0.388 0.000 1.002 82 L CA -0.347 54.334 54.840 -0.266 0.000 0.818 82 L CB 1.319 43.169 42.059 -0.347 0.000 1.325 82 L HN 0.650 nan 8.230 nan 0.000 0.418 83 Y N -0.471 119.775 120.300 -0.091 0.000 2.609 83 Y HA 0.786 5.336 4.550 0.001 0.000 0.342 83 Y C 0.017 175.816 175.900 -0.168 0.000 1.058 83 Y CA -0.840 57.190 58.100 -0.117 0.000 1.055 83 Y CB 2.565 40.959 38.460 -0.111 0.000 1.292 83 Y HN 0.574 nan 8.280 nan 0.000 0.476 84 T N 0.348 114.878 114.554 -0.039 0.000 2.923 84 T HA 0.780 5.131 4.350 0.001 0.000 0.311 84 T C -1.393 173.197 174.700 -0.184 0.000 1.183 84 T CA -0.843 61.112 62.100 -0.240 0.000 1.020 84 T CB 1.453 70.093 68.868 -0.380 0.000 1.165 84 T HN 0.559 nan 8.240 nan 0.000 0.482 92 G N 0.547 109.315 108.800 -0.053 0.000 2.935 92 G HA2 0.515 4.475 3.960 0.001 0.000 0.157 92 G HA3 0.515 4.475 3.960 0.001 0.000 0.157 92 G C 0.270 175.120 174.900 -0.085 0.000 1.712 92 G CA -0.124 44.941 45.100 -0.058 0.000 1.071 92 G HN 0.729 nan 8.290 nan 0.000 0.539 93 L N 2.113 123.287 121.223 -0.083 0.000 2.301 93 L HA 0.456 4.796 4.340 0.001 0.000 0.278 93 L C -0.008 176.852 176.870 -0.017 0.000 1.022 93 L CA -0.098 54.676 54.840 -0.109 0.000 0.854 93 L CB 0.282 42.207 42.059 -0.223 0.000 1.226 93 L HN 0.697 nan 8.230 nan 0.000 0.429 94 T N 1.102 115.665 114.554 0.015 0.000 2.924 94 T HA 0.463 4.813 4.350 0.001 0.000 0.291 94 T C -0.396 174.345 174.700 0.068 0.000 1.045 94 T CA -0.890 61.238 62.100 0.046 0.000 1.015 94 T CB 2.681 71.541 68.868 -0.013 0.000 1.103 94 T HN 0.453 nan 8.240 nan 0.000 0.496 95 K N 2.359 122.726 120.400 -0.055 0.000 2.293 95 K HA 0.489 4.809 4.320 0.001 0.000 0.267 95 K C -0.075 176.333 176.600 -0.321 0.000 1.010 95 K CA -0.810 55.227 56.287 -0.417 0.000 0.875 95 K CB 0.596 32.764 32.500 -0.553 0.000 1.106 95 K HN 0.600 nan 8.250 nan 0.000 0.450 96 L N 4.800 125.793 121.223 -0.383 0.000 2.394 96 L HA 0.109 4.449 4.340 0.001 0.000 0.229 96 L C -1.479 175.199 176.870 -0.320 0.000 1.225 96 L CA -1.245 53.392 54.840 -0.339 0.000 0.829 96 L CB 0.007 41.682 42.059 -0.640 0.000 1.195 96 L HN 0.630 nan 8.230 nan 0.000 0.548 97 P HA 0.134 nan 4.420 nan 0.000 0.272 97 P C -0.817 176.502 177.300 0.030 0.000 1.276 97 P CA 0.170 63.255 63.100 -0.024 0.000 0.871 97 P CB 0.319 32.083 31.700 0.106 0.000 1.313 98 F N -0.773 119.136 119.950 -0.068 0.000 2.495 98 F HA 0.724 5.251 4.527 0.001 0.000 0.327 98 F C 0.689 176.441 175.800 -0.080 0.000 1.103 98 F CA -1.251 56.713 58.000 -0.061 0.000 0.949 98 F CB 0.471 39.448 39.000 -0.039 0.000 1.142 98 F HN -0.302 nan 8.300 nan 0.000 0.457 99 T N 0.488 115.027 114.554 -0.025 0.000 2.793 99 T HA 0.293 4.643 4.350 0.001 0.000 0.299 99 T C 1.150 175.836 174.700 -0.024 0.000 1.038 99 T CA -0.572 61.460 62.100 -0.113 0.000 0.948 99 T CB 0.681 69.481 68.868 -0.113 0.000 1.231 99 T HN 0.628 nan 8.240 nan 0.000 0.538 100 I N 0.928 121.444 120.570 -0.091 0.000 2.193 100 I HA 0.057 4.227 4.170 0.001 0.000 0.240 100 I C -0.584 175.517 176.117 -0.027 0.000 1.084 100 I CA 0.508 61.805 61.300 -0.004 0.000 1.365 100 I CB -2.405 35.586 38.000 -0.014 0.000 1.064 100 I HN 0.502 nan 8.210 nan 0.000 0.410 101 P HA -0.169 nan 4.420 nan 0.000 0.214 101 P C 1.499 178.786 177.300 -0.022 0.000 1.163 101 P CA 1.530 64.426 63.100 -0.340 0.000 0.883 101 P CB -0.044 31.238 31.700 -0.697 0.000 0.788 102 E N -0.796 119.402 120.200 -0.002 0.000 2.086 102 E HA -0.228 4.122 4.350 0.001 0.000 0.200 102 E C 1.926 178.580 176.600 0.089 0.000 1.012 102 E CA 1.056 57.491 56.400 0.057 0.000 0.812 102 E CB -0.889 28.861 29.700 0.084 0.000 0.743 102 E HN 0.101 nan 8.360 nan 0.000 0.453 103 L N 0.672 121.992 121.223 0.162 0.000 2.127 103 L HA -0.163 4.178 4.340 0.001 0.000 0.211 103 L C 2.134 179.089 176.870 0.141 0.000 1.089 103 L CA 1.283 56.229 54.840 0.175 0.000 0.757 103 L CB -0.099 42.165 42.059 0.342 0.000 0.899 103 L HN -0.035 nan 8.230 nan 0.000 0.434 104 V N -1.201 118.794 119.914 0.134 0.000 2.302 104 V HA -0.179 3.942 4.120 0.001 0.000 0.243 104 V C 1.436 177.587 176.094 0.095 0.000 1.036 104 V CA 1.035 63.413 62.300 0.129 0.000 1.020 104 V CB -0.589 31.347 31.823 0.189 0.000 0.657 104 V HN 0.412 nan 8.190 nan 0.000 0.453 105 Q N 0.433 120.292 119.800 0.098 0.000 2.903 105 Q HA 0.468 4.808 4.340 0.001 0.000 0.295 105 Q C 0.322 176.341 176.000 0.032 0.000 1.157 105 Q CA 0.523 56.365 55.803 0.066 0.000 0.930 105 Q CB 0.045 28.831 28.738 0.080 0.000 1.571 105 Q HN 0.590 nan 8.270 nan 0.000 0.440 106 A N -0.548 122.284 122.820 0.020 0.000 2.503 106 A HA 0.426 4.746 4.320 0.001 0.000 0.208 106 A C 0.009 177.575 177.584 -0.029 0.000 2.086 106 A CA 0.105 52.132 52.037 -0.018 0.000 1.519 106 A CB -0.260 18.716 19.000 -0.041 0.000 0.877 106 A HN 0.371 nan 8.150 nan 0.000 0.589 107 S N 0.390 116.092 115.700 0.004 0.000 2.632 107 S HA 0.880 5.351 4.470 0.001 0.000 0.289 107 S C -2.477 172.125 174.600 0.003 0.000 1.115 107 S CA -1.578 56.631 58.200 0.015 0.000 0.889 107 S CB 0.321 63.570 63.200 0.081 0.000 1.116 107 S HN 0.060 nan 8.310 nan 0.000 0.486 108 P HA 0.567 nan 4.420 nan 0.000 0.270 108 P C -0.178 177.106 177.300 -0.027 0.000 1.227 108 P CA 0.134 63.237 63.100 0.005 0.000 0.788 108 P CB 0.151 31.845 31.700 -0.011 0.000 0.926 109 C N -1.307 117.973 119.300 -0.034 0.000 3.295 109 C HA 0.982 5.442 4.460 0.001 0.000 0.341 109 C C -0.115 174.803 174.990 -0.121 0.000 1.418 109 C CA 0.050 58.984 59.018 -0.139 0.000 1.240 109 C CB 0.781 28.338 27.740 -0.305 0.000 1.562 109 C HN 0.838 nan 8.230 nan 0.000 0.457 117 Y N 4.287 124.597 120.300 0.016 0.000 2.328 117 Y HA 0.702 5.253 4.550 0.001 0.000 0.337 117 Y C 0.047 175.943 175.900 -0.007 0.000 0.966 117 Y CA -1.042 57.070 58.100 0.020 0.000 1.136 117 Y CB 1.899 40.356 38.460 -0.005 0.000 1.170 117 Y HN 0.309 nan 8.280 nan 0.000 0.470 118 M N 3.583 123.233 119.600 0.082 0.000 2.101 118 M HA 0.459 4.939 4.480 0.001 0.000 0.340 118 M C 0.431 176.748 176.300 0.029 0.000 1.057 118 M CA -0.370 54.947 55.300 0.029 0.000 0.984 118 M CB 1.187 33.782 32.600 -0.010 0.000 1.560 118 M HN 0.822 nan 8.290 nan 0.000 0.435 119 G N 2.550 111.369 108.800 0.031 0.000 2.471 119 G HA2 0.772 4.732 3.960 0.001 0.000 0.332 119 G HA3 0.772 4.732 3.960 0.001 0.000 0.332 119 G C -1.168 173.729 174.900 -0.004 0.000 1.176 119 G CA -0.445 44.674 45.100 0.031 0.000 0.949 119 G HN 0.652 nan 8.290 nan 0.000 0.488 120 K N -0.598 119.794 120.400 -0.013 0.000 2.578 120 K HA 0.521 4.841 4.320 0.001 0.000 0.269 120 K C -1.478 175.057 176.600 -0.109 0.000 0.941 120 K CA -0.800 55.448 56.287 -0.064 0.000 0.847 120 K CB 1.787 34.237 32.500 -0.083 0.000 1.397 120 K HN 0.464 nan 8.250 nan 0.000 0.422 121 K N 2.413 122.708 120.400 -0.176 0.000 3.072 121 K HA 0.214 4.534 4.320 0.001 0.000 0.216 121 K C -1.276 175.128 176.600 -0.327 0.000 1.253 121 K CA -0.121 55.975 56.287 -0.318 0.000 0.891 121 K CB 1.014 33.351 32.500 -0.271 0.000 1.224 121 K HN 0.727 nan 8.250 nan 0.000 0.570 122 Q N 1.352 120.958 119.800 -0.323 0.000 2.354 122 Q HA 0.301 4.642 4.340 0.001 0.000 0.244 122 Q C -0.719 175.074 176.000 -0.344 0.000 0.969 122 Q CA 0.251 55.893 55.803 -0.269 0.000 0.885 122 Q CB 0.519 29.131 28.738 -0.209 0.000 1.241 122 Q HN 0.514 nan 8.270 nan 0.000 0.461 123 D N -1.060 119.172 120.400 -0.279 0.000 2.340 123 D HA 0.804 5.444 4.640 0.001 0.000 0.240 123 D C -0.491 175.636 176.300 -0.287 0.000 1.001 123 D CA 0.476 54.273 54.000 -0.338 0.000 0.888 123 D CB 1.694 42.305 40.800 -0.315 0.000 1.310 123 D HN 0.999 nan 8.370 nan 0.000 0.474 124 I N -0.428 119.898 120.570 -0.406 0.000 2.865 124 I HA 0.750 4.921 4.170 0.001 0.000 0.302 124 I C -1.592 174.194 176.117 -0.550 0.000 1.140 124 I CA -1.047 60.025 61.300 -0.381 0.000 1.021 124 I CB 1.424 39.163 38.000 -0.435 0.000 1.233 124 I HN 0.413 nan 8.210 nan 0.000 0.427 125 W N 1.995 123.065 121.300 -0.383 0.000 2.761 125 W HA 0.788 5.448 4.660 0.001 0.000 0.340 125 W C -1.042 175.312 176.519 -0.274 0.000 1.072 125 W CA -0.372 56.814 57.345 -0.265 0.000 1.215 125 W CB 1.867 31.272 29.460 -0.091 0.000 1.420 125 W HN 0.627 nan 8.180 nan 0.000 0.519 126 Y N 1.991 122.508 120.300 0.361 0.000 2.341 126 Y HA 0.530 5.081 4.550 0.001 0.000 0.338 126 Y C -0.083 175.950 175.900 0.221 0.000 0.965 126 Y CA -1.370 56.870 58.100 0.232 0.000 1.108 126 Y CB 1.457 40.019 38.460 0.170 0.000 1.180 126 Y HN -0.101 nan 8.280 nan 0.000 0.458 127 V N 5.957 126.050 119.914 0.300 0.000 2.370 127 V HA 0.511 4.632 4.120 0.001 0.000 0.283 127 V C -0.266 175.794 176.094 -0.057 0.000 1.023 127 V CA -0.746 61.578 62.300 0.041 0.000 0.857 127 V CB 0.926 32.780 31.823 0.053 0.000 0.985 127 V HN 0.616 nan 8.190 nan 0.000 0.443 128 I N -0.367 120.094 120.570 -0.181 0.000 2.627 128 I HA 0.643 4.813 4.170 0.001 0.000 0.288 128 I C -0.305 175.610 176.117 -0.337 0.000 1.202 128 I CA -0.765 60.375 61.300 -0.267 0.000 1.050 128 I CB 1.750 39.537 38.000 -0.356 0.000 1.264 128 I HN 0.542 nan 8.210 nan 0.000 0.429 129 D N 6.949 127.171 120.400 -0.296 0.000 2.312 129 D HA 0.569 5.209 4.640 0.001 0.000 0.252 129 D C -0.040 176.074 176.300 -0.309 0.000 1.150 129 D CA -0.338 53.512 54.000 -0.251 0.000 0.870 129 D CB 1.103 41.798 40.800 -0.175 0.000 1.153 129 D HN 0.469 nan 8.370 nan 0.000 0.457 154 L N 0.792 121.876 121.223 -0.232 0.000 2.329 154 L HA 0.946 5.286 4.340 0.001 0.000 0.279 154 L C -0.461 176.310 176.870 -0.164 0.000 1.014 154 L CA -1.094 53.677 54.840 -0.116 0.000 0.814 154 L CB 1.216 43.305 42.059 0.051 0.000 1.257 154 L HN 0.970 nan 8.230 nan 0.000 0.424 155 Y N 3.577 123.937 120.300 0.100 0.000 2.717 155 Y HA 0.621 5.172 4.550 0.001 0.000 0.329 155 Y C 0.523 176.649 175.900 0.376 0.000 1.017 155 Y CA -0.792 57.425 58.100 0.194 0.000 1.275 155 Y CB 1.137 39.609 38.460 0.020 0.000 1.109 155 Y HN 0.900 nan 8.280 nan 0.000 0.511 156 L N 1.664 123.150 121.223 0.438 0.000 2.289 156 L HA 1.000 5.341 4.340 0.001 0.000 0.285 156 L C 0.609 177.588 176.870 0.183 0.000 1.049 156 L CA -0.437 54.557 54.840 0.256 0.000 0.804 156 L CB 0.904 43.032 42.059 0.114 0.000 1.195 156 L HN 0.700 nan 8.230 nan 0.000 0.428 157 G N 1.356 109.996 108.800 -0.268 0.000 2.470 157 G HA2 0.871 4.831 3.960 0.001 0.000 0.320 157 G HA3 0.871 4.831 3.960 0.001 0.000 0.320 157 G C -0.209 174.355 174.900 -0.560 0.000 1.245 157 G CA 0.243 44.844 45.100 -0.832 0.000 0.935 157 G HN 1.507 nan 8.290 nan 0.000 0.476 158 R N 0.344 120.488 120.500 -0.593 0.000 2.854 158 R HA 0.931 5.271 4.340 0.001 0.000 0.271 158 R C -0.349 175.648 176.300 -0.505 0.000 0.996 158 R CA -0.687 55.070 56.100 -0.573 0.000 0.961 158 R CB 1.305 31.186 30.300 -0.698 0.000 1.182 158 R HN 0.712 nan 8.270 nan 0.000 0.479 159 T N 1.076 115.356 114.554 -0.458 0.000 2.812 159 T HA 0.344 4.695 4.350 0.001 0.000 0.282 159 T C -0.786 173.481 174.700 -0.723 0.000 0.990 159 T CA -0.509 61.238 62.100 -0.589 0.000 0.960 159 T CB 1.276 69.726 68.868 -0.697 0.000 0.948 159 T HN 0.650 nan 8.240 nan 0.000 0.438 160 E N 3.210 122.888 120.200 -0.870 0.000 2.044 160 E HA 0.203 4.554 4.350 0.001 0.000 0.282 160 E C -1.168 174.938 176.600 -0.824 0.000 1.031 160 E CA -0.552 55.097 56.400 -1.252 0.000 0.824 160 E CB 0.360 29.251 29.700 -1.349 0.000 1.076 160 E HN 0.561 nan 8.360 nan 0.000 0.395 161 Y N 2.701 122.699 120.300 -0.504 0.000 2.350 161 Y HA 0.237 4.788 4.550 0.001 0.000 0.340 161 Y C 0.253 176.044 175.900 -0.182 0.000 1.006 161 Y CA -0.389 57.568 58.100 -0.238 0.000 1.166 161 Y CB 1.805 40.226 38.460 -0.066 0.000 1.168 161 Y HN 0.276 nan 8.280 nan 0.000 0.502 162 T N 5.230 119.768 114.554 -0.026 0.000 2.824 162 T HA 0.541 4.891 4.350 0.001 0.000 0.282 162 T C -0.935 173.748 174.700 -0.029 0.000 0.993 162 T CA -0.475 61.592 62.100 -0.055 0.000 0.967 162 T CB 1.351 70.159 68.868 -0.100 0.000 0.960 162 T HN 0.435 nan 8.240 nan 0.000 0.441 163 I N 1.665 122.190 120.570 -0.075 0.000 3.133 163 I HA 0.782 4.952 4.170 0.001 0.000 0.311 163 I C -0.769 175.257 176.117 -0.152 0.000 1.072 163 I CA -0.148 61.115 61.300 -0.062 0.000 1.015 163 I CB 2.551 40.556 38.000 0.009 0.000 1.233 163 I HN 0.605 nan 8.210 nan 0.000 0.473 164 T N 4.590 119.075 114.554 -0.115 0.000 3.435 164 T HA 0.387 4.738 4.350 0.001 0.000 0.344 164 T C -0.933 173.680 174.700 -0.145 0.000 1.211 164 T CA -0.393 61.638 62.100 -0.115 0.000 1.104 164 T CB 1.000 69.840 68.868 -0.047 0.000 1.196 164 T HN 0.479 nan 8.240 nan 0.000 0.471 165 M N 3.016 122.576 119.600 -0.066 0.000 2.359 165 M HA 0.759 5.239 4.480 0.001 0.000 0.322 165 M C -1.368 175.002 176.300 0.118 0.000 1.166 165 M CA -0.703 54.529 55.300 -0.114 0.000 1.067 165 M CB 0.748 33.408 32.600 0.100 0.000 1.523 165 M HN 0.681 nan 8.290 nan 0.000 0.467 166 Y N -0.159 120.136 120.300 -0.008 0.000 2.337 166 Y HA 0.409 4.960 4.550 0.001 0.000 0.318 166 Y C -1.402 174.548 175.900 0.082 0.000 1.258 166 Y CA -0.875 57.253 58.100 0.047 0.000 1.132 166 Y CB 0.872 39.354 38.460 0.036 0.000 1.307 166 Y HN 0.748 nan 8.280 nan 0.000 0.428 167 D N 2.271 122.680 120.400 0.015 0.000 2.329 167 D HA 0.515 5.155 4.640 0.001 0.000 0.232 167 D C 1.087 177.476 176.300 0.148 0.000 1.088 167 D CA 0.176 54.232 54.000 0.093 0.000 0.835 167 D CB 1.406 42.208 40.800 0.003 0.000 1.078 167 D HN 1.010 nan 8.370 nan 0.000 0.495 168 T N -0.373 114.329 114.554 0.248 0.000 2.881 168 T HA 0.105 4.455 4.350 0.001 0.000 0.270 168 T C 2.315 177.094 174.700 0.130 0.000 1.068 168 T CA 2.716 64.956 62.100 0.233 0.000 1.131 168 T CB -0.562 68.401 68.868 0.157 0.000 0.871 168 T HN 0.760 nan 8.240 nan 0.000 0.479 169 K N 0.906 121.356 120.400 0.082 0.000 1.963 169 K HA 0.237 4.558 4.320 0.001 0.000 0.216 169 K C 2.310 178.924 176.600 0.024 0.000 1.045 169 K CA 2.221 58.536 56.287 0.047 0.000 0.954 169 K CB -1.913 30.609 32.500 0.035 0.000 0.732 169 K HN 0.827 nan 8.250 nan 0.000 0.442 170 T N -1.160 113.388 114.554 -0.010 0.000 5.430 170 T HA 0.422 4.772 4.350 0.001 0.000 0.400 170 T C 1.531 176.197 174.700 -0.056 0.000 0.998 170 T CA 3.012 65.088 62.100 -0.040 0.000 0.892 170 T CB -0.241 68.585 68.868 -0.071 0.000 1.448 170 T HN 1.259 nan 8.240 nan 0.000 0.414 171 R N -0.711 119.717 120.500 -0.120 0.000 2.478 171 R HA 0.614 4.954 4.340 0.001 0.000 0.357 171 R C -0.053 176.133 176.300 -0.190 0.000 0.771 171 R CA 1.222 57.256 56.100 -0.111 0.000 1.002 171 R CB -1.218 29.079 30.300 -0.005 0.000 1.595 171 R HN 1.348 nan 8.270 nan 0.000 0.562 172 E N -1.055 118.959 120.200 -0.310 0.000 2.336 172 E HA 0.865 5.216 4.350 0.001 0.000 0.267 172 E C 0.114 176.496 176.600 -0.362 0.000 0.906 172 E CA -0.148 56.108 56.400 -0.240 0.000 0.781 172 E CB 1.370 31.003 29.700 -0.113 0.000 1.261 172 E HN 1.599 nan 8.360 nan 0.000 0.436 173 L N 1.941 123.062 121.223 -0.171 0.000 2.462 173 L HA 0.634 4.975 4.340 0.001 0.000 0.283 173 L C 2.181 179.046 176.870 -0.008 0.000 1.166 173 L CA 0.882 55.677 54.840 -0.075 0.000 0.964 173 L CB -1.764 40.310 42.059 0.025 0.000 1.294 173 L HN 1.326 nan 8.230 nan 0.000 0.449 174 R N 1.704 122.200 120.500 -0.007 0.000 2.134 174 R HA -0.112 4.228 4.340 0.001 0.000 0.248 174 R C 0.870 177.329 176.300 0.265 0.000 1.143 174 R CA 2.464 58.625 56.100 0.102 0.000 0.957 174 R CB -0.752 29.619 30.300 0.118 0.000 0.867 174 R HN 1.423 nan 8.270 nan 0.000 0.441 175 W N -1.515 119.810 121.300 0.041 0.000 3.038 175 W HA 0.629 5.290 4.660 0.001 0.000 0.347 175 W C -1.513 175.022 176.519 0.026 0.000 1.219 175 W CA -0.566 56.825 57.345 0.076 0.000 1.142 175 W CB 1.528 31.094 29.460 0.176 0.000 1.484 175 W HN 0.416 nan 8.180 nan 0.000 0.586 176 N N 1.589 119.648 118.700 -1.068 0.000 2.935 176 N HA 0.630 5.370 4.740 0.001 0.000 0.248 176 N C -2.201 172.473 175.510 -1.393 0.000 1.276 176 N CA 0.118 52.597 53.050 -0.951 0.000 0.906 176 N CB 1.531 39.776 38.487 -0.402 0.000 1.564 176 N HN 0.934 nan 8.380 nan 0.000 0.500 177 A N 0.391 122.682 122.820 -0.881 0.000 2.597 177 A HA 0.694 5.014 4.320 0.001 0.000 0.292 177 A C -1.592 175.860 177.584 -0.219 0.000 1.057 177 A CA -0.439 51.273 52.037 -0.542 0.000 0.674 177 A CB 1.278 19.903 19.000 -0.626 0.000 1.278 177 A HN 0.468 nan 8.150 nan 0.000 0.416 178 T N 1.539 116.070 114.554 -0.039 0.000 3.160 178 T HA 0.304 4.655 4.350 0.001 0.000 0.346 178 T C -1.405 173.402 174.700 0.179 0.000 1.027 178 T CA 0.040 62.159 62.100 0.032 0.000 1.287 178 T CB -0.152 68.741 68.868 0.042 0.000 0.997 178 T HN 0.701 nan 8.240 nan 0.000 0.518 179 Y N 3.839 124.166 120.300 0.044 0.000 2.454 179 Y HA 0.637 5.188 4.550 0.001 0.000 0.345 179 Y C -0.830 175.163 175.900 0.156 0.000 0.970 179 Y CA -1.125 57.044 58.100 0.114 0.000 1.204 179 Y CB 0.155 38.657 38.460 0.069 0.000 1.122 179 Y HN 0.388 nan 8.280 nan 0.000 0.514 180 F N 4.037 123.756 119.950 -0.384 0.000 2.403 180 F HA 0.350 4.877 4.527 0.001 0.000 0.320 180 F C 0.137 175.448 175.800 -0.816 0.000 1.176 180 F CA 0.171 57.881 58.000 -0.483 0.000 1.206 180 F CB 0.771 39.580 39.000 -0.319 0.000 1.235 180 F HN 0.521 nan 8.300 nan 0.000 0.565 181 D N 0.052 120.241 120.400 -0.351 0.000 2.711 181 D HA 0.108 4.749 4.640 0.001 0.000 0.204 181 D C -1.596 174.560 176.300 -0.240 0.000 1.257 181 D CA -0.565 53.266 54.000 -0.281 0.000 0.808 181 D CB 0.312 40.933 40.800 -0.298 0.000 1.780 181 D HN 0.274 nan 8.370 nan 0.000 0.537 182 Y N 1.410 121.663 120.300 -0.079 0.000 2.620 182 Y HA 0.386 4.936 4.550 0.001 0.000 0.330 182 Y C 1.268 176.994 175.900 -0.289 0.000 1.186 182 Y CA 0.154 58.085 58.100 -0.281 0.000 1.467 182 Y CB 0.867 38.931 38.460 -0.659 0.000 1.262 182 Y HN 0.408 nan 8.280 nan 0.000 0.550 183 A N 3.461 126.164 122.820 -0.195 0.000 2.451 183 A HA 0.649 4.969 4.320 0.001 0.000 0.266 183 A C -0.123 177.361 177.584 -0.166 0.000 1.119 183 A CA 0.329 52.258 52.037 -0.181 0.000 0.786 183 A CB -0.471 18.352 19.000 -0.296 0.000 1.061 183 A HN 0.860 nan 8.150 nan 0.000 0.503 184 A N 2.283 125.052 122.820 -0.085 0.000 2.612 184 A HA 0.720 5.041 4.320 0.001 0.000 0.293 184 A C 0.068 177.662 177.584 0.017 0.000 1.075 184 A CA -0.014 51.988 52.037 -0.059 0.000 0.680 184 A CB 0.457 19.407 19.000 -0.085 0.000 1.279 184 A HN 1.950 nan 8.150 nan 0.000 0.411 185 S N 0.715 116.432 115.700 0.028 0.000 2.562 185 S HA 0.494 4.964 4.470 0.001 0.000 0.281 185 S C 0.119 174.750 174.600 0.052 0.000 1.333 185 S CA -0.417 57.805 58.200 0.038 0.000 1.052 185 S CB -0.025 63.195 63.200 0.033 0.000 0.884 185 S HN 0.705 nan 8.310 nan 0.000 0.506 186 L N 3.280 124.531 121.223 0.045 0.000 2.506 186 L HA 0.244 4.585 4.340 0.001 0.000 0.281 186 L C -1.597 175.298 176.870 0.041 0.000 1.228 186 L CA -0.756 54.112 54.840 0.046 0.000 0.850 186 L CB -0.763 41.318 42.059 0.037 0.000 1.110 186 L HN 0.589 nan 8.230 nan 0.000 0.496 187 P HA 0.157 nan 4.420 nan 0.000 0.281 187 P C -0.984 176.335 177.300 0.031 0.000 1.252 187 P CA -0.380 62.738 63.100 0.031 0.000 0.778 187 P CB 1.079 32.795 31.700 0.027 0.000 0.895 188 E N 1.194 121.412 120.200 0.029 0.000 2.272 188 E HA 0.345 4.695 4.350 0.001 0.000 0.269 188 E C -0.405 176.222 176.600 0.045 0.000 0.877 188 E CA -0.517 55.904 56.400 0.034 0.000 0.755 188 E CB 1.185 30.903 29.700 0.030 0.000 1.192 188 E HN 0.430 nan 8.360 nan 0.000 0.422 189 D N 2.891 123.321 120.400 0.050 0.000 2.479 189 D HA 0.204 4.844 4.640 0.001 0.000 0.253 189 D C -0.147 176.193 176.300 0.067 0.000 1.278 189 D CA 0.688 54.726 54.000 0.063 0.000 1.145 189 D CB -0.516 40.315 40.800 0.051 0.000 1.118 189 D HN 0.526 nan 8.370 nan 0.000 0.513 190 D N 0.110 120.561 120.400 0.084 0.000 2.339 190 D HA 0.562 5.202 4.640 0.001 0.000 0.241 190 D C 1.729 178.094 176.300 0.108 0.000 1.183 190 D CA 0.077 54.128 54.000 0.084 0.000 0.859 190 D CB 1.043 41.888 40.800 0.074 0.000 1.067 190 D HN 0.909 nan 8.370 nan 0.000 0.484 191 V N 0.496 120.457 119.914 0.078 0.000 2.944 191 V HA 0.042 4.162 4.120 0.001 0.000 0.265 191 V C 2.142 178.284 176.094 0.081 0.000 1.125 191 V CA 3.020 65.362 62.300 0.069 0.000 1.145 191 V CB -1.250 nan 31.823 nan 0.000 0.725 191 V HN 0.800 nan 8.190 nan 0.000 0.510 192 D N -2.280 118.182 120.400 0.103 0.000 2.347 192 D HA 0.039 4.680 4.640 0.001 0.000 0.215 192 D C 0.980 177.391 176.300 0.184 0.000 0.976 192 D CA 0.327 54.395 54.000 0.114 0.000 0.884 192 D CB -0.139 40.722 40.800 0.101 0.000 0.915 192 D HN 0.690 nan 8.370 nan 0.000 0.526 193 Y N 0.673 120.991 120.300 0.029 0.000 2.504 193 Y HA 0.461 5.011 4.550 0.001 0.000 0.339 193 Y C 1.136 177.044 175.900 0.013 0.000 0.974 193 Y CA -1.048 57.070 58.100 0.030 0.000 1.232 193 Y CB 0.798 39.281 38.460 0.039 0.000 1.108 193 Y HN 0.035 nan 8.280 nan 0.000 0.509 194 K N 5.626 125.917 120.400 -0.182 0.000 2.577 194 K HA 0.387 4.707 4.320 0.001 0.000 0.210 194 K C -0.414 175.971 176.600 -0.358 0.000 1.048 194 K CA 0.085 56.249 56.287 -0.205 0.000 1.188 194 K CB -0.307 32.133 32.500 -0.099 0.000 0.910 194 K HN 0.769 nan 8.250 nan 0.000 0.483 195 M N -0.321 118.857 119.600 -0.703 0.000 2.644 195 M HA 0.515 4.996 4.480 0.001 0.000 0.316 195 M C -0.727 175.196 176.300 -0.629 0.000 1.200 195 M CA -0.682 54.191 55.300 -0.713 0.000 0.944 195 M CB 2.611 34.704 32.600 -0.845 0.000 1.691 195 M HN 0.085 nan 8.290 nan 0.000 0.471 196 S N 0.293 115.623 115.700 -0.615 0.000 2.548 196 S HA 0.565 5.036 4.470 0.001 0.000 0.276 196 S C -1.837 172.327 174.600 -0.727 0.000 1.129 196 S CA -0.692 57.219 58.200 -0.481 0.000 0.931 196 S CB 0.775 63.786 63.200 -0.316 0.000 1.068 196 S HN 0.679 nan 8.310 nan 0.000 0.480 197 H N 1.620 120.367 119.070 -0.538 0.000 2.489 197 H HA 0.547 5.104 4.556 0.001 0.000 0.343 197 H C -1.238 173.768 175.328 -0.536 0.000 1.086 197 H CA -0.311 55.385 56.048 -0.586 0.000 1.198 197 H CB 0.768 29.986 29.762 -0.906 0.000 1.490 197 H HN 0.380 nan 8.280 nan 0.000 0.504 198 F N 2.099 121.952 119.950 -0.161 0.000 2.444 198 F HA 0.495 5.023 4.527 0.001 0.000 0.342 198 F C -0.330 175.445 175.800 -0.042 0.000 1.121 198 F CA -0.743 57.205 58.000 -0.086 0.000 0.997 198 F CB 1.414 40.356 39.000 -0.096 0.000 1.130 198 F HN 0.221 nan 8.300 nan 0.000 0.454 199 V N 2.445 122.422 119.914 0.104 0.000 2.680 199 V HA 0.476 4.596 4.120 0.001 0.000 0.309 199 V C -0.557 175.566 176.094 0.049 0.000 1.052 199 V CA -1.026 61.309 62.300 0.059 0.000 0.908 199 V CB 2.220 33.985 31.823 -0.097 0.000 1.001 199 V HN 0.777 nan 8.190 nan 0.000 0.431 200 S N 3.004 118.738 115.700 0.058 0.000 2.554 200 S HA 0.485 4.956 4.470 0.001 0.000 0.278 200 S C -0.329 174.246 174.600 -0.041 0.000 1.242 200 S CA -0.784 57.431 58.200 0.025 0.000 1.051 200 S CB 0.646 63.873 63.200 0.044 0.000 0.986 200 S HN 0.695 nan 8.310 nan 0.000 0.502 201 N N 1.252 119.857 118.700 -0.158 0.000 2.514 201 N HA 0.528 5.268 4.740 0.001 0.000 0.277 201 N C 0.976 176.264 175.510 -0.370 0.000 1.126 201 N CA 0.716 53.535 53.050 -0.385 0.000 0.978 201 N CB 0.589 38.532 38.487 -0.907 0.000 1.106 201 N HN 1.107 nan 8.380 nan 0.000 0.461 202 G N 0.681 109.399 108.800 -0.137 0.000 2.273 202 G HA2 -0.232 3.729 3.960 0.001 0.000 0.280 202 G HA3 -0.232 3.729 3.960 0.001 0.000 0.280 202 G C -0.625 174.337 174.900 0.103 0.000 1.047 202 G CA 0.339 45.501 45.100 0.102 0.000 0.869 202 G HN 0.706 nan 8.290 nan 0.000 0.502 203 D N -2.294 118.159 120.400 0.088 0.000 2.720 203 D HA 0.363 5.004 4.640 0.001 0.000 0.239 203 D C 0.875 177.242 176.300 0.112 0.000 1.218 203 D CA 0.183 54.240 54.000 0.095 0.000 0.748 203 D CB 0.499 41.340 40.800 0.069 0.000 1.387 203 D HN 0.373 nan 8.370 nan 0.000 0.438 204 G N 1.170 110.046 108.800 0.126 0.000 3.379 204 G HA2 0.236 4.197 3.960 0.001 0.000 0.253 204 G HA3 0.236 4.197 3.960 0.001 0.000 0.253 204 G C 0.359 175.345 174.900 0.143 0.000 1.262 204 G CA 0.042 45.248 45.100 0.176 0.000 0.959 204 G HN 0.221 nan 8.290 nan 0.000 0.524 205 L N 1.265 122.550 121.223 0.103 0.000 2.331 205 L HA 0.571 4.912 4.340 0.001 0.000 0.278 205 L C -0.491 176.455 176.870 0.126 0.000 1.106 205 L CA -0.295 54.589 54.840 0.072 0.000 0.824 205 L CB 1.608 43.698 42.059 0.052 0.000 1.142 205 L HN -0.108 nan 8.230 nan 0.000 0.443 206 V N 5.585 125.571 119.914 0.119 0.000 2.638 206 V HA 0.464 4.584 4.120 0.001 0.000 0.306 206 V C -0.693 175.383 176.094 -0.029 0.000 1.052 206 V CA -0.716 61.683 62.300 0.164 0.000 0.885 206 V CB 2.041 34.126 31.823 0.437 0.000 0.999 206 V HN 0.443 nan 8.190 nan 0.000 0.424 207 V N 3.082 122.917 119.914 -0.131 0.000 2.289 207 V HA 0.284 4.405 4.120 0.001 0.000 0.272 207 V C 0.321 176.094 176.094 -0.534 0.000 1.026 207 V CA -0.344 61.734 62.300 -0.371 0.000 0.807 207 V CB 1.280 32.773 31.823 -0.550 0.000 1.044 207 V HN 0.924 nan 8.190 nan 0.000 0.443 208 T N 4.055 118.074 114.554 -0.892 0.000 2.727 208 T HA 0.344 4.695 4.350 0.001 0.000 0.295 208 T C -0.179 174.041 174.700 -0.801 0.000 0.915 208 T CA 0.193 61.570 62.100 -1.205 0.000 1.066 208 T CB 1.147 68.565 68.868 -2.416 0.000 0.891 208 T HN 0.435 nan 8.240 nan 0.000 0.516 209 V N 5.167 124.738 119.914 -0.571 0.000 2.398 209 V HA 0.258 4.378 4.120 0.001 0.000 0.282 209 V C -0.317 175.633 176.094 -0.239 0.000 1.014 209 V CA -1.137 60.956 62.300 -0.344 0.000 0.838 209 V CB 1.084 32.741 31.823 -0.277 0.000 1.018 209 V HN 0.989 nan 8.190 nan 0.000 0.432 210 D N 5.477 125.748 120.400 -0.215 0.000 5.561 210 D HA -0.104 4.537 4.640 0.001 0.000 0.166 210 D C 1.443 177.665 176.300 -0.130 0.000 1.127 210 D CA 1.442 55.342 54.000 -0.167 0.000 0.720 210 D CB 0.798 41.541 40.800 -0.095 0.000 1.322 210 D HN 0.898 nan 8.370 nan 0.000 0.745 211 S N 3.504 119.100 115.700 -0.174 0.000 2.383 211 S HA -0.129 4.342 4.470 0.001 0.000 0.229 211 S C 1.805 176.371 174.600 -0.057 0.000 1.030 211 S CA 1.792 59.919 58.200 -0.121 0.000 1.002 211 S CB -0.655 62.451 63.200 -0.157 0.000 0.829 211 S HN 0.779 nan 8.310 nan 0.000 0.467 212 E N -0.142 120.023 120.200 -0.058 0.000 2.330 212 E HA 0.589 4.940 4.350 0.001 0.000 0.210 212 E C 0.859 177.450 176.600 -0.016 0.000 1.256 212 E CA 1.073 57.455 56.400 -0.029 0.000 1.346 212 E CB -1.616 28.067 29.700 -0.028 0.000 1.308 212 E HN 1.064 nan 8.360 nan 0.000 0.441 213 S N -1.756 113.939 115.700 -0.007 0.000 6.857 213 S HA 0.540 5.010 4.470 0.001 0.000 0.074 213 S C 1.606 176.224 174.600 0.031 0.000 1.363 213 S CA 0.691 58.895 58.200 0.006 0.000 1.202 213 S CB -0.257 62.941 63.200 -0.003 0.000 1.621 213 S HN 1.656 nan 8.310 nan 0.000 0.554 214 G N 0.129 108.953 108.800 0.040 0.000 2.789 214 G HA2 0.461 4.421 3.960 0.001 0.000 0.218 214 G HA3 0.461 4.421 3.960 0.001 0.000 0.218 214 G C -0.079 174.879 174.900 0.097 0.000 0.980 214 G CA 1.068 46.227 45.100 0.099 0.000 0.848 214 G HN 1.497 nan 8.290 nan 0.000 0.591 215 D N 0.986 121.409 120.400 0.037 0.000 2.339 215 D HA 0.554 5.194 4.640 0.001 0.000 0.256 215 D C 0.725 177.025 176.300 -0.001 0.000 1.214 215 D CA 0.150 54.167 54.000 0.030 0.000 0.877 215 D CB 1.456 42.258 40.800 0.002 0.000 1.111 215 D HN 0.604 nan 8.370 nan 0.000 0.478 216 V N 3.390 123.322 119.914 0.030 0.000 2.509 216 V HA -0.020 4.101 4.120 0.001 0.000 0.297 216 V C 1.650 177.729 176.094 -0.026 0.000 1.014 216 V CA 0.376 62.642 62.300 -0.056 0.000 1.127 216 V CB 0.664 32.487 31.823 -0.000 0.000 0.925 216 V HN 0.743 nan 8.190 nan 0.000 0.480 217 L N 5.842 126.998 121.223 -0.113 0.000 2.253 217 L HA 0.277 4.617 4.340 0.001 0.000 0.205 217 L C 0.403 177.389 176.870 0.193 0.000 1.078 217 L CA 0.756 55.596 54.840 0.001 0.000 0.805 217 L CB 0.215 42.228 42.059 -0.077 0.000 0.963 217 L HN 0.813 nan 8.230 nan 0.000 0.459 218 W N -2.039 119.204 121.300 -0.095 0.000 3.319 218 W HA 0.393 5.054 4.660 0.001 0.000 0.300 218 W C -1.941 174.517 176.519 -0.101 0.000 1.244 218 W CA -1.053 56.248 57.345 -0.075 0.000 1.193 218 W CB 0.444 29.875 29.460 -0.048 0.000 1.359 218 W HN -0.426 nan 8.180 nan 0.000 0.568 219 I N 2.860 123.572 120.570 0.238 0.000 2.474 219 I HA 0.415 4.585 4.170 0.001 0.000 0.294 219 I C -0.235 175.990 176.117 0.179 0.000 1.005 219 I CA -0.768 60.589 61.300 0.095 0.000 1.113 219 I CB 1.950 39.948 38.000 -0.004 0.000 1.289 219 I HN 0.387 nan 8.210 nan 0.000 0.436 220 Q N 3.610 123.474 119.800 0.107 0.000 2.418 220 Q HA 0.381 4.721 4.340 0.001 0.000 0.282 220 Q C -1.292 174.552 176.000 -0.260 0.000 1.044 220 Q CA -0.750 54.992 55.803 -0.101 0.000 0.813 220 Q CB 3.092 31.756 28.738 -0.122 0.000 1.428 220 Q HN 0.607 nan 8.270 nan 0.000 0.402 221 N N 1.048 119.518 118.700 -0.385 0.000 2.576 221 N HA 0.344 5.084 4.740 0.001 0.000 0.269 221 N C -1.729 173.588 175.510 -0.321 0.000 1.058 221 N CA -0.030 52.871 53.050 -0.250 0.000 0.860 221 N CB 0.576 38.999 38.487 -0.106 0.000 1.249 221 N HN 0.325 nan 8.380 nan 0.000 0.525 222 Y N 1.402 121.733 120.300 0.052 0.000 2.316 222 Y HA 0.392 4.942 4.550 0.001 0.000 0.324 222 Y C 1.744 177.678 175.900 0.056 0.000 1.267 222 Y CA -0.382 57.730 58.100 0.019 0.000 1.311 222 Y CB 0.905 39.390 38.460 0.042 0.000 1.267 222 Y HN 0.590 nan 8.280 nan 0.000 0.516 223 A N 0.959 123.919 122.820 0.232 0.000 1.869 223 A HA -0.166 4.154 4.320 0.001 0.000 0.218 223 A C 1.261 178.951 177.584 0.175 0.000 1.203 223 A CA 2.132 54.272 52.037 0.171 0.000 0.638 223 A CB -0.759 18.346 19.000 0.175 0.000 0.831 223 A HN 0.519 nan 8.150 nan 0.000 0.450 224 S N -0.773 115.056 115.700 0.215 0.000 2.607 224 S HA 0.563 5.034 4.470 0.001 0.000 0.303 224 S C -2.985 171.732 174.600 0.194 0.000 1.086 224 S CA -2.065 56.253 58.200 0.198 0.000 0.995 224 S CB 1.458 64.781 63.200 0.205 0.000 1.084 224 S HN 0.167 nan 8.310 nan 0.000 0.507 225 P HA 0.037 nan 4.420 nan 0.000 0.264 225 P C -0.490 176.862 177.300 0.088 0.000 1.193 225 P CA -0.043 63.142 63.100 0.142 0.000 0.763 225 P CB 0.179 31.967 31.700 0.147 0.000 0.810 226 V N 4.755 124.708 119.914 0.065 0.000 2.585 226 V HA -0.047 4.073 4.120 0.001 0.000 0.296 226 V C 1.937 177.994 176.094 -0.062 0.000 1.035 226 V CA 0.393 62.647 62.300 -0.076 0.000 1.084 226 V CB 0.994 32.716 31.823 -0.168 0.000 0.953 226 V HN 0.507 nan 8.190 nan 0.000 0.483 227 V N 1.822 121.676 119.914 -0.100 0.000 3.212 227 V HA 0.731 4.852 4.120 0.001 0.000 0.244 227 V C 0.615 176.683 176.094 -0.042 0.000 1.151 227 V CA 0.771 63.064 62.300 -0.012 0.000 1.119 227 V CB -0.038 31.783 31.823 -0.005 0.000 0.838 227 V HN 0.983 nan 8.190 nan 0.000 0.470 228 A N -0.650 121.994 122.820 -0.293 0.000 2.610 228 A HA 0.804 5.125 4.320 0.001 0.000 0.291 228 A C -1.793 175.286 177.584 -0.842 0.000 1.086 228 A CA -0.476 51.258 52.037 -0.504 0.000 0.677 228 A CB 1.192 19.915 19.000 -0.461 0.000 1.278 228 A HN 0.217 nan 8.150 nan 0.000 0.414 229 F N 0.275 119.856 119.950 -0.615 0.000 2.520 229 F HA 0.705 5.233 4.527 0.001 0.000 0.322 229 F C -0.942 174.515 175.800 -0.572 0.000 1.103 229 F CA -0.131 57.565 58.000 -0.507 0.000 0.926 229 F CB 2.070 40.854 39.000 -0.360 0.000 1.154 229 F HN 0.475 nan 8.300 nan 0.000 0.453 230 Y N 2.330 122.725 120.300 0.159 0.000 2.406 230 Y HA 0.702 5.252 4.550 0.001 0.000 0.340 230 Y C -0.127 175.905 175.900 0.220 0.000 0.975 230 Y CA -1.597 56.569 58.100 0.109 0.000 1.056 230 Y CB 1.346 39.800 38.460 -0.011 0.000 1.210 230 Y HN 0.526 nan 8.280 nan 0.000 0.448 231 V N 0.843 120.917 119.914 0.266 0.000 2.409 231 V HA 0.592 4.713 4.120 0.001 0.000 0.291 231 V C -0.160 176.046 176.094 0.187 0.000 1.020 231 V CA -0.883 61.538 62.300 0.201 0.000 0.848 231 V CB 0.273 32.074 31.823 -0.036 0.000 0.990 231 V HN 0.978 nan 8.190 nan 0.000 0.430 232 W N 3.570 125.038 121.300 0.279 0.000 1.319 232 W HA 0.585 5.245 4.660 0.001 0.000 0.506 232 W C 0.236 176.828 176.519 0.123 0.000 0.626 232 W CA -0.023 57.433 57.345 0.185 0.000 2.268 232 W CB -1.410 28.217 29.460 0.278 0.000 1.536 232 W HN 1.390 nan 8.180 nan 0.000 0.199 233 Q N 1.073 120.918 119.800 0.076 0.000 2.299 233 Q HA 0.715 5.055 4.340 0.001 0.000 0.246 233 Q C 1.350 177.383 176.000 0.055 0.000 0.935 233 Q CA 0.420 56.256 55.803 0.055 0.000 0.887 233 Q CB 0.501 29.253 28.738 0.025 0.000 1.223 233 Q HN 2.403 nan 8.270 nan 0.000 0.439 234 R N -0.129 120.403 120.500 0.054 0.000 3.158 234 R HA 0.236 4.577 4.340 0.001 0.000 0.244 234 R C 0.851 177.185 176.300 0.057 0.000 0.900 234 R CA 1.866 57.996 56.100 0.050 0.000 0.618 234 R CB -2.832 27.493 30.300 0.041 0.000 1.061 234 R HN 2.785 nan 8.270 nan 0.000 0.471 235 E N -2.840 117.401 120.200 0.069 0.000 2.811 235 E HA 0.432 4.783 4.350 0.001 0.000 0.150 235 E C 0.801 177.449 176.600 0.081 0.000 1.823 235 E CA 1.651 58.098 56.400 0.078 0.000 0.661 235 E CB -2.064 27.678 29.700 0.070 0.000 1.086 235 E HN 3.159 nan 8.360 nan 0.000 0.354 236 G N -0.315 108.531 108.800 0.077 0.000 2.326 236 G HA2 0.449 4.409 3.960 0.001 0.000 0.478 236 G HA3 0.449 4.409 3.960 0.001 0.000 0.478 236 G C -0.210 174.702 174.900 0.020 0.000 1.551 236 G CA -0.485 44.650 45.100 0.057 0.000 0.946 236 G HN 1.317 nan 8.290 nan 0.000 0.671 237 L N 0.353 121.546 121.223 -0.049 0.000 2.490 237 L HA 0.557 4.897 4.340 0.001 0.000 0.274 237 L C 1.210 178.083 176.870 0.006 0.000 1.201 237 L CA 0.357 55.156 54.840 -0.068 0.000 0.869 237 L CB 0.091 41.988 42.059 -0.270 0.000 1.123 237 L HN 1.028 nan 8.230 nan 0.000 0.484 238 R N 3.315 123.856 120.500 0.069 0.000 2.483 238 R HA 0.370 4.711 4.340 0.001 0.000 0.303 238 R C -0.498 175.884 176.300 0.137 0.000 0.987 238 R CA -0.999 55.144 56.100 0.072 0.000 0.881 238 R CB 1.058 31.371 30.300 0.022 0.000 1.177 238 R HN 0.671 nan 8.270 nan 0.000 0.451 239 K N 1.744 122.259 120.400 0.191 0.000 2.416 239 K HA 0.316 4.636 4.320 0.001 0.000 0.283 239 K C -0.605 176.023 176.600 0.048 0.000 1.037 239 K CA -0.003 56.406 56.287 0.203 0.000 0.995 239 K CB 0.892 33.518 32.500 0.210 0.000 0.938 239 K HN 0.390 nan 8.250 nan 0.000 0.475 240 V N 6.718 126.631 119.914 -0.002 0.000 2.370 240 V HA 0.158 4.278 4.120 0.001 0.000 0.279 240 V C 0.521 176.608 176.094 -0.012 0.000 1.029 240 V CA -0.783 61.508 62.300 -0.015 0.000 0.870 240 V CB 1.115 32.922 31.823 -0.027 0.000 0.984 240 V HN 0.905 nan 8.190 nan 0.000 0.451 241 M N 6.673 126.280 119.600 0.012 0.000 2.249 241 M HA 0.268 4.749 4.480 0.001 0.000 0.340 241 M C 0.033 176.373 176.300 0.066 0.000 1.166 241 M CA 0.538 55.835 55.300 -0.004 0.000 1.115 241 M CB 0.124 32.741 32.600 0.028 0.000 1.606 241 M HN 1.029 nan 8.290 nan 0.000 0.448 242 H N 3.267 122.357 119.070 0.034 0.000 2.949 242 H HA 0.738 5.294 4.556 0.001 0.000 0.310 242 H C -1.466 173.835 175.328 -0.044 0.000 1.405 242 H CA -1.345 54.692 56.048 -0.017 0.000 1.253 242 H CB 1.468 31.308 29.762 0.129 0.000 1.932 242 H HN 0.659 nan 8.280 nan 0.000 0.602 243 I N 0.909 121.450 120.570 -0.047 0.000 2.474 243 I HA 0.211 4.382 4.170 0.001 0.000 0.294 243 I C -0.546 175.518 176.117 -0.089 0.000 1.005 243 I CA -0.669 60.584 61.300 -0.079 0.000 1.113 243 I CB 1.892 39.747 38.000 -0.241 0.000 1.289 243 I HN 0.527 nan 8.210 nan 0.000 0.436 244 N N 4.739 123.451 118.700 0.019 0.000 2.462 244 N HA 0.411 5.151 4.740 0.001 0.000 0.242 244 N C -1.192 174.375 175.510 0.096 0.000 1.010 244 N CA -0.194 52.869 53.050 0.021 0.000 0.939 244 N CB 2.094 40.611 38.487 0.050 0.000 1.127 244 N HN 0.265 nan 8.380 nan 0.000 0.509 245 V N 2.035 122.020 119.914 0.117 0.000 2.864 245 V HA 0.716 4.836 4.120 0.001 0.000 0.314 245 V C -0.529 175.629 176.094 0.106 0.000 1.073 245 V CA -0.589 61.799 62.300 0.146 0.000 0.956 245 V CB 1.815 33.758 31.823 0.198 0.000 1.023 245 V HN 0.634 nan 8.190 nan 0.000 0.435 246 A N 3.934 126.849 122.820 0.157 0.000 2.425 246 A HA 0.456 4.776 4.320 0.001 0.000 0.249 246 A C 1.200 178.834 177.584 0.084 0.000 1.084 246 A CA 0.332 52.477 52.037 0.180 0.000 0.781 246 A CB 0.770 19.965 19.000 0.325 0.000 1.019 246 A HN 1.425 nan 8.150 nan 0.000 0.490 247 V N 2.161 122.116 119.914 0.067 0.000 2.278 247 V HA -0.308 3.813 4.120 0.001 0.000 0.251 247 V C 2.143 178.265 176.094 0.046 0.000 1.062 247 V CA 2.660 64.992 62.300 0.053 0.000 1.038 247 V CB -1.562 30.295 31.823 0.057 0.000 0.646 247 V HN 0.945 nan 8.190 nan 0.000 0.447 248 E N 1.126 121.357 120.200 0.052 0.000 2.019 248 E HA -0.217 4.134 4.350 0.001 0.000 0.208 248 E C 2.371 178.960 176.600 -0.018 0.000 1.030 248 E CA 2.415 58.849 56.400 0.057 0.000 0.856 248 E CB -1.205 28.554 29.700 0.098 0.000 0.781 248 E HN 0.662 nan 8.360 nan 0.000 0.471 249 T N 1.017 115.463 114.554 -0.179 0.000 2.699 249 T HA -0.191 4.160 4.350 0.001 0.000 0.268 249 T C 1.795 176.391 174.700 -0.173 0.000 1.036 249 T CA 1.302 63.105 62.100 -0.495 0.000 1.147 249 T CB -0.358 68.286 68.868 -0.375 0.000 0.862 249 T HN -0.005 nan 8.240 nan 0.000 0.446 250 L N 0.830 122.029 121.223 -0.039 0.000 2.141 250 L HA 0.039 4.380 4.340 0.001 0.000 0.209 250 L C 2.484 179.386 176.870 0.054 0.000 1.094 250 L CA 1.524 56.385 54.840 0.035 0.000 0.763 250 L CB -0.380 41.727 42.059 0.081 0.000 0.908 250 L HN 0.092 nan 8.230 nan 0.000 0.437 251 R N -1.959 118.569 120.500 0.046 0.000 2.062 251 R HA -0.183 4.158 4.340 0.001 0.000 0.229 251 R C 2.267 178.613 176.300 0.076 0.000 1.128 251 R CA 1.642 57.777 56.100 0.059 0.000 0.960 251 R CB -0.898 29.431 30.300 0.048 0.000 0.855 251 R HN 0.383 nan 8.270 nan 0.000 0.432 252 Y N 1.424 121.708 120.300 -0.027 0.000 2.193 252 Y HA -0.278 4.273 4.550 0.001 0.000 0.285 252 Y C 1.959 177.880 175.900 0.035 0.000 1.166 252 Y CA 1.306 59.424 58.100 0.029 0.000 1.181 252 Y CB 0.003 38.437 38.460 -0.044 0.000 0.976 252 Y HN -0.045 nan 8.280 nan 0.000 0.520 253 L N -0.414 120.712 121.223 -0.162 0.000 2.049 253 L HA -0.156 4.185 4.340 0.001 0.000 0.203 253 L C 2.475 179.205 176.870 -0.233 0.000 1.074 253 L CA 2.364 56.990 54.840 -0.356 0.000 0.749 253 L CB -1.437 40.323 42.059 -0.498 0.000 0.907 253 L HN 0.192 nan 8.230 nan 0.000 0.439 254 T N -0.449 114.135 114.554 0.050 0.000 2.778 254 T HA -0.269 4.082 4.350 0.001 0.000 0.269 254 T C 1.713 176.413 174.700 -0.000 0.000 1.050 254 T CA 1.654 63.838 62.100 0.140 0.000 1.137 254 T CB -0.633 68.301 68.868 0.110 0.000 0.860 254 T HN 0.283 nan 8.240 nan 0.000 0.468 255 F N 1.889 121.728 119.950 -0.185 0.000 2.010 255 F HA -0.175 4.353 4.527 0.001 0.000 0.296 255 F C 2.412 178.064 175.800 -0.247 0.000 1.146 255 F CA 1.452 59.322 58.000 -0.216 0.000 1.181 255 F CB -0.274 38.571 39.000 -0.258 0.000 0.965 255 F HN -0.024 nan 8.300 nan 0.000 0.480 256 M N 0.059 119.242 119.600 -0.695 0.000 2.108 256 M HA -0.278 4.202 4.480 0.001 0.000 0.257 256 M C 2.512 178.554 176.300 -0.430 0.000 1.071 256 M CA 1.932 56.809 55.300 -0.705 0.000 1.093 256 M CB -1.091 31.181 32.600 -0.547 0.000 1.345 256 M HN 0.424 nan 8.290 nan 0.000 0.403 257 S N 0.492 116.012 115.700 -0.300 0.000 2.374 257 S HA -0.152 4.319 4.470 0.001 0.000 0.227 257 S C 1.913 176.441 174.600 -0.120 0.000 1.037 257 S CA 1.886 60.007 58.200 -0.132 0.000 1.024 257 S CB -0.604 62.620 63.200 0.039 0.000 0.861 257 S HN 0.622 nan 8.310 nan 0.000 0.456 258 G N -0.083 108.560 108.800 -0.262 0.000 2.430 258 G HA2 0.026 3.986 3.960 0.001 0.000 0.216 258 G HA3 0.026 3.986 3.960 0.001 0.000 0.216 258 G C 1.473 176.273 174.900 -0.168 0.000 1.146 258 G CA 1.190 46.105 45.100 -0.310 0.000 0.793 258 G HN 0.733 nan 8.290 nan 0.000 0.537 259 E N 0.614 120.621 120.200 -0.322 0.000 2.017 259 E HA -0.064 4.287 4.350 0.001 0.000 0.193 259 E C 2.558 179.071 176.600 -0.145 0.000 0.997 259 E CA 1.450 57.675 56.400 -0.292 0.000 0.804 259 E CB -0.985 28.398 29.700 -0.528 0.000 0.757 259 E HN 0.214 nan 8.360 nan 0.000 0.448 260 V N 1.163 120.986 119.914 -0.150 0.000 2.469 260 V HA -0.155 3.966 4.120 0.001 0.000 0.251 260 V C 2.769 178.868 176.094 0.009 0.000 1.064 260 V CA 1.925 64.181 62.300 -0.073 0.000 1.066 260 V CB -0.947 30.828 31.823 -0.081 0.000 0.667 260 V HN 0.664 nan 8.190 nan 0.000 0.461 261 G N -0.391 108.481 108.800 0.120 0.000 2.418 261 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 261 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 261 G C 1.864 176.842 174.900 0.130 0.000 1.158 261 G CA 1.354 46.610 45.100 0.260 0.000 0.771 261 G HN 0.545 nan 8.290 nan 0.000 0.545 262 R N 0.125 120.702 120.500 0.127 0.000 2.057 262 R HA 0.263 4.604 4.340 0.001 0.000 0.229 262 R C 2.954 179.261 176.300 0.012 0.000 1.136 262 R CA 2.007 58.146 56.100 0.065 0.000 0.952 262 R CB -1.595 28.732 30.300 0.045 0.000 0.848 262 R HN 0.836 nan 8.270 nan 0.000 0.430 263 I N -0.142 120.422 120.570 -0.009 0.000 2.454 263 I HA -0.117 4.053 4.170 0.001 0.000 0.254 263 I C 2.585 178.689 176.117 -0.021 0.000 1.156 263 I CA 2.728 64.016 61.300 -0.019 0.000 1.433 263 I CB -1.269 36.712 38.000 -0.032 0.000 1.082 263 I HN 0.485 nan 8.210 nan 0.000 0.432 264 T N -0.353 114.187 114.554 -0.023 0.000 2.866 264 T HA 0.253 4.603 4.350 0.001 0.000 0.250 264 T C 1.587 176.261 174.700 -0.043 0.000 1.033 264 T CA 2.654 64.735 62.100 -0.033 0.000 1.145 264 T CB -0.230 68.616 68.868 -0.037 0.000 0.866 264 T HN 1.581 nan 8.240 nan 0.000 0.434 265 K N -1.788 118.579 120.400 -0.055 0.000 3.161 265 K HA -0.135 4.186 4.320 0.001 0.000 0.270 265 K C 0.318 176.860 176.600 -0.097 0.000 1.115 265 K CA 1.962 58.203 56.287 -0.075 0.000 0.789 265 K CB -2.996 29.477 32.500 -0.046 0.000 1.256 265 K HN 0.959 nan 8.250 nan 0.000 0.492 266 W N -0.040 121.185 121.300 -0.125 0.000 1.526 266 W HA 0.607 5.267 4.660 0.001 0.000 0.218 266 W C 0.543 176.973 176.519 -0.148 0.000 0.797 266 W CA 1.205 58.480 57.345 -0.116 0.000 0.997 266 W CB 0.145 29.561 29.460 -0.074 0.000 0.926 266 W HN 1.467 nan 8.180 nan 0.000 0.483 267 K N -0.195 120.070 120.400 -0.224 0.000 3.302 267 K HA 0.016 4.336 4.320 0.001 0.000 0.404 267 K C -1.388 175.096 176.600 -0.194 0.000 1.216 267 K CA -0.524 55.618 56.287 -0.242 0.000 0.970 267 K CB -1.098 31.337 32.500 -0.109 0.000 1.260 267 K HN 0.584 nan 8.250 nan 0.000 0.429 268 Y N 3.451 123.742 120.300 -0.015 0.000 2.595 268 Y HA 0.249 4.800 4.550 0.001 0.000 0.347 268 Y C -1.416 174.491 175.900 0.012 0.000 1.025 268 Y CA -1.731 56.363 58.100 -0.011 0.000 1.295 268 Y CB 0.843 39.302 38.460 -0.002 0.000 1.147 268 Y HN 0.292 nan 8.280 nan 0.000 0.515 269 P HA 0.078 nan 4.420 nan 0.000 0.272 269 P C -0.794 176.604 177.300 0.164 0.000 1.254 269 P CA 0.278 63.434 63.100 0.093 0.000 0.795 269 P CB 1.299 33.008 31.700 0.015 0.000 1.022 270 F N -1.748 118.159 119.950 -0.072 0.000 2.714 270 F HA 0.267 4.795 4.527 0.001 0.000 0.313 270 F C -2.629 173.104 175.800 -0.112 0.000 1.104 270 F CA -1.472 56.449 58.000 -0.132 0.000 1.005 270 F CB 1.080 39.988 39.000 -0.154 0.000 1.268 270 F HN 0.174 nan 8.300 nan 0.000 0.449 271 P HA 0.284 nan 4.420 nan 0.000 0.271 271 P C -1.148 176.260 177.300 0.180 0.000 1.233 271 P CA 0.019 63.083 63.100 -0.060 0.000 0.795 271 P CB 0.379 31.965 31.700 -0.191 0.000 0.936 272 K N 0.794 121.295 120.400 0.167 0.000 2.118 272 K HA 0.175 4.495 4.320 0.001 0.000 0.254 272 K C 1.153 177.918 176.600 0.275 0.000 0.961 272 K CA -0.329 56.083 56.287 0.208 0.000 0.876 272 K CB -0.201 32.362 32.500 0.107 0.000 1.077 272 K HN 0.666 nan 8.250 nan 0.000 0.440 273 E N 0.486 120.833 120.200 0.245 0.000 2.208 273 E HA -0.285 4.065 4.350 0.001 0.000 0.202 273 E C 1.722 178.411 176.600 0.149 0.000 1.014 273 E CA 2.761 59.263 56.400 0.170 0.000 0.819 273 E CB -0.100 29.600 29.700 -0.000 0.000 0.735 273 E HN 0.840 nan 8.360 nan 0.000 0.469 274 T N -2.606 112.015 114.554 0.112 0.000 2.809 274 T HA -0.041 4.309 4.350 0.001 0.000 0.260 274 T C 2.132 176.883 174.700 0.086 0.000 1.039 274 T CA 1.444 63.595 62.100 0.084 0.000 1.141 274 T CB -0.616 68.288 68.868 0.060 0.000 0.869 274 T HN 0.328 nan 8.240 nan 0.000 0.437 275 E N 1.887 122.139 120.200 0.085 0.000 2.051 275 E HA 0.150 4.500 4.350 0.001 0.000 0.192 275 E C 2.454 179.095 176.600 0.068 0.000 0.991 275 E CA 1.707 58.143 56.400 0.059 0.000 0.799 275 E CB -1.341 28.381 29.700 0.036 0.000 0.748 275 E HN 0.840 nan 8.360 nan 0.000 0.449 276 A N 1.163 124.053 122.820 0.116 0.000 1.829 276 A HA 0.046 4.367 4.320 0.001 0.000 0.216 276 A C 2.769 180.435 177.584 0.138 0.000 1.207 276 A CA 3.619 55.736 52.037 0.133 0.000 0.622 276 A CB -1.225 17.969 19.000 0.323 0.000 0.846 276 A HN 0.907 nan 8.150 nan 0.000 0.447 277 K N -0.764 119.736 120.400 0.166 0.000 2.362 277 K HA -0.039 4.281 4.320 0.001 0.000 0.202 277 K C 2.218 178.874 176.600 0.093 0.000 1.045 277 K CA 2.531 58.895 56.287 0.127 0.000 0.936 277 K CB -1.615 30.952 32.500 0.113 0.000 0.747 277 K HN 0.952 nan 8.250 nan 0.000 0.467 278 S N 0.365 116.114 115.700 0.081 0.000 2.371 278 S HA 0.232 4.703 4.470 0.001 0.000 0.219 278 S C 2.488 177.119 174.600 0.052 0.000 1.040 278 S CA 1.632 59.868 58.200 0.060 0.000 0.958 278 S CB -0.264 62.966 63.200 0.051 0.000 0.860 278 S HN 0.694 nan 8.310 nan 0.000 0.487 279 K N 0.797 121.226 120.400 0.048 0.000 2.243 279 K HA 0.486 4.806 4.320 0.001 0.000 0.201 279 K C 1.176 177.808 176.600 0.053 0.000 1.051 279 K CA 0.529 56.841 56.287 0.041 0.000 0.970 279 K CB -0.730 31.787 32.500 0.027 0.000 0.755 279 K HN 0.305 nan 8.250 nan 0.000 0.465 280 L N 0.392 121.656 121.223 0.068 0.000 2.553 280 L HA 0.374 4.714 4.340 0.001 0.000 0.185 280 L C 0.522 177.443 176.870 0.085 0.000 1.137 280 L CA 0.351 55.244 54.840 0.088 0.000 0.919 280 L CB 0.399 42.519 42.059 0.101 0.000 1.560 280 L HN 0.214 nan 8.230 nan 0.000 0.515 281 T N 0.693 115.308 114.554 0.101 0.000 3.031 281 T HA 0.330 4.680 4.350 0.001 0.000 0.305 281 T C -2.557 172.209 174.700 0.110 0.000 0.985 281 T CA -0.959 61.196 62.100 0.091 0.000 1.008 281 T CB 1.766 70.678 68.868 0.074 0.000 1.005 281 T HN 0.200 nan 8.240 nan 0.000 0.444 282 P HA 0.295 nan 4.420 nan 0.000 0.258 282 P C -0.283 177.083 177.300 0.109 0.000 1.172 282 P CA 0.787 63.947 63.100 0.099 0.000 0.762 282 P CB 0.144 31.892 31.700 0.082 0.000 0.764 283 T N 2.549 117.176 114.554 0.122 0.000 2.896 283 T HA 0.572 4.923 4.350 0.001 0.000 0.297 283 T C -1.203 173.532 174.700 0.057 0.000 1.108 283 T CA -0.700 61.479 62.100 0.131 0.000 1.004 283 T CB 1.133 70.168 68.868 0.279 0.000 1.159 283 T HN 0.321 nan 8.240 nan 0.000 0.499 284 L N 3.302 124.543 121.223 0.031 0.000 2.324 284 L HA 0.473 4.814 4.340 0.001 0.000 0.274 284 L C -1.156 175.666 176.870 -0.079 0.000 1.012 284 L CA -0.687 54.117 54.840 -0.060 0.000 0.859 284 L CB 0.294 42.275 42.059 -0.130 0.000 1.224 284 L HN 0.884 nan 8.230 nan 0.000 0.429 285 Y N 4.675 124.808 120.300 -0.278 0.000 2.411 285 Y HA 0.337 4.887 4.550 0.001 0.000 0.333 285 Y C -0.577 175.189 175.900 -0.223 0.000 1.186 285 Y CA 0.116 58.026 58.100 -0.317 0.000 1.381 285 Y CB 1.151 39.361 38.460 -0.417 0.000 1.273 285 Y HN 0.317 nan 8.280 nan 0.000 0.546 286 V N 7.152 126.517 119.914 -0.915 0.000 2.407 286 V HA 0.564 4.684 4.120 0.001 0.000 0.291 286 V C 0.402 175.810 176.094 -1.144 0.000 1.018 286 V CA -0.186 61.660 62.300 -0.757 0.000 0.842 286 V CB 0.858 32.427 31.823 -0.423 0.000 0.996 286 V HN 1.041 nan 8.190 nan 0.000 0.426 287 G N 3.531 111.691 108.800 -1.067 0.000 2.753 287 G HA2 0.696 4.656 3.960 0.001 0.000 0.285 287 G HA3 0.696 4.656 3.960 0.001 0.000 0.285 287 G C -1.003 173.611 174.900 -0.478 0.000 1.344 287 G CA -0.591 44.100 45.100 -0.682 0.000 1.050 287 G HN 0.575 nan 8.290 nan 0.000 0.532 288 K N -1.318 119.075 120.400 -0.013 0.000 2.469 288 K HA 0.515 4.836 4.320 0.001 0.000 0.254 288 K C -2.378 174.479 176.600 0.428 0.000 0.939 288 K CA -0.832 55.563 56.287 0.180 0.000 0.812 288 K CB 2.558 35.126 32.500 0.112 0.000 1.301 288 K HN 0.485 nan 8.250 nan 0.000 0.433 289 Y N 2.138 122.616 120.300 0.297 0.000 2.307 289 Y HA 0.144 4.695 4.550 0.001 0.000 0.323 289 Y C -0.235 175.765 175.900 0.167 0.000 1.100 289 Y CA -0.226 58.024 58.100 0.250 0.000 1.140 289 Y CB 1.574 40.195 38.460 0.268 0.000 1.159 289 Y HN 0.788 nan 8.280 nan 0.000 0.436 290 S N 5.076 120.654 115.700 -0.204 0.000 3.427 290 S HA -0.254 4.217 4.470 0.001 0.000 0.373 290 S C 0.352 175.008 174.600 0.093 0.000 0.973 290 S CA 2.378 60.529 58.200 -0.082 0.000 1.218 290 S CB -1.882 61.242 63.200 -0.127 0.000 0.912 290 S HN 2.376 nan 8.310 nan 0.000 0.483 291 T N -2.397 112.226 114.554 0.114 0.000 3.875 291 T HA -0.066 4.284 4.350 0.001 0.000 0.381 291 T C -0.313 174.498 174.700 0.185 0.000 0.760 291 T CA 0.586 62.765 62.100 0.131 0.000 2.040 291 T CB -2.532 66.396 68.868 0.099 0.000 1.778 291 T HN 1.550 nan 8.240 nan 0.000 0.822 292 S N 1.590 117.437 115.700 0.244 0.000 2.461 292 S HA 0.478 4.949 4.470 0.001 0.000 0.245 292 S C 0.158 174.964 174.600 0.342 0.000 1.039 292 S CA -1.161 57.214 58.200 0.291 0.000 1.077 292 S CB 0.809 64.212 63.200 0.338 0.000 1.171 292 S HN 0.681 nan 8.310 nan 0.000 0.433 293 L N 2.842 124.219 121.223 0.257 0.000 2.479 293 L HA 0.650 4.990 4.340 0.001 0.000 0.248 293 L C -0.353 176.703 176.870 0.309 0.000 1.205 293 L CA -0.647 54.304 54.840 0.185 0.000 0.817 293 L CB 0.377 42.473 42.059 0.062 0.000 1.162 293 L HN 0.851 nan 8.230 nan 0.000 0.486 294 Y N -1.471 118.878 120.300 0.083 0.000 2.380 294 Y HA 0.631 5.181 4.550 0.001 0.000 0.320 294 Y C -0.843 175.061 175.900 0.006 0.000 1.272 294 Y CA -1.172 56.974 58.100 0.078 0.000 1.165 294 Y CB 0.059 38.593 38.460 0.124 0.000 1.319 294 Y HN 0.627 nan 8.280 nan 0.000 0.443 295 A N 2.004 124.838 122.820 0.023 0.000 2.301 295 A HA 0.887 5.207 4.320 0.001 0.000 0.287 295 A C 0.106 177.715 177.584 0.041 0.000 1.274 295 A CA -0.144 51.759 52.037 -0.224 0.000 0.865 295 A CB 0.679 19.229 19.000 -0.750 0.000 1.324 295 A HN 1.930 nan 8.150 nan 0.000 0.508 296 S N -0.132 115.521 115.700 -0.078 0.000 2.670 296 S HA 0.253 4.723 4.470 0.001 0.000 0.328 296 S C -3.243 171.400 174.600 0.072 0.000 0.673 296 S CA -0.723 57.547 58.200 0.116 0.000 0.693 296 S CB 0.460 63.833 63.200 0.288 0.000 0.988 296 S HN 0.628 nan 8.310 nan 0.000 0.560 297 P HA 0.278 nan 4.420 nan 0.000 0.268 297 P C -0.319 177.022 177.300 0.069 0.000 1.189 297 P CA 0.300 63.446 63.100 0.076 0.000 0.771 297 P CB 0.818 32.589 31.700 0.118 0.000 0.822 298 S N 1.182 116.913 115.700 0.052 0.000 2.567 298 S HA 0.581 5.051 4.470 0.001 0.000 0.270 298 S C -1.084 173.581 174.600 0.108 0.000 1.152 298 S CA -0.808 57.424 58.200 0.052 0.000 0.835 298 S CB 0.714 63.886 63.200 -0.046 0.000 1.115 298 S HN 0.326 nan 8.310 nan 0.000 0.459 299 M N 2.518 122.206 119.600 0.148 0.000 2.472 299 M HA 0.696 5.176 4.480 0.001 0.000 0.331 299 M C -0.919 175.514 176.300 0.221 0.000 1.170 299 M CA -0.830 54.572 55.300 0.170 0.000 1.009 299 M CB 1.900 34.592 32.600 0.154 0.000 1.672 299 M HN 0.396 nan 8.290 nan 0.000 0.453 300 V N 2.111 122.154 119.914 0.214 0.000 2.925 300 V HA 0.486 4.607 4.120 0.001 0.000 0.311 300 V C -0.761 175.452 176.094 0.198 0.000 1.104 300 V CA -0.552 61.875 62.300 0.212 0.000 0.954 300 V CB 2.192 34.135 31.823 0.200 0.000 1.022 300 V HN 0.991 nan 8.190 nan 0.000 0.427 301 H N 2.765 121.830 119.070 -0.009 0.000 2.760 301 H HA 0.710 5.266 4.556 0.001 0.000 0.301 301 H C 0.048 175.324 175.328 -0.087 0.000 1.498 301 H CA -0.059 55.964 56.048 -0.041 0.000 1.525 301 H CB 0.351 30.081 29.762 -0.053 0.000 1.771 301 H HN 0.699 nan 8.280 nan 0.000 0.827 302 E N -0.773 119.230 120.200 -0.328 0.000 2.558 302 E HA 0.351 4.701 4.350 0.001 0.000 0.255 302 E C 1.258 177.508 176.600 -0.583 0.000 0.968 302 E CA 0.498 56.661 56.400 -0.394 0.000 0.939 302 E CB -1.424 28.108 29.700 -0.280 0.000 0.921 302 E HN 1.436 nan 8.360 nan 0.000 0.477 303 G N 0.670 109.268 108.800 -0.337 0.000 2.204 303 G HA2 -0.036 3.924 3.960 0.001 0.000 0.244 303 G HA3 -0.036 3.924 3.960 0.001 0.000 0.244 303 G C 0.072 174.819 174.900 -0.255 0.000 1.062 303 G CA 0.074 45.003 45.100 -0.286 0.000 0.798 303 G HN 1.404 nan 8.290 nan 0.000 0.496 304 V N 0.290 120.080 119.914 -0.207 0.000 2.444 304 V HA 0.787 4.907 4.120 0.001 0.000 0.294 304 V C 0.829 176.838 176.094 -0.142 0.000 1.022 304 V CA -0.615 61.587 62.300 -0.164 0.000 0.850 304 V CB 1.625 33.354 31.823 -0.157 0.000 0.992 304 V HN 1.375 nan 8.190 nan 0.000 0.426 305 A N 4.489 127.234 122.820 -0.124 0.000 2.548 305 A HA 0.445 4.765 4.320 0.001 0.000 0.247 305 A C 0.138 177.657 177.584 -0.108 0.000 1.067 305 A CA 0.276 52.252 52.037 -0.101 0.000 0.757 305 A CB 0.013 18.966 19.000 -0.079 0.000 0.996 305 A HN 1.708 nan 8.150 nan 0.000 0.504 306 V N 2.894 122.758 119.914 -0.083 0.000 2.340 306 V HA 0.500 4.621 4.120 0.001 0.000 0.277 306 V C 0.229 176.263 176.094 -0.100 0.000 1.017 306 V CA -0.868 61.394 62.300 -0.063 0.000 0.820 306 V CB -0.067 31.758 31.823 0.004 0.000 1.028 306 V HN 0.703 nan 8.190 nan 0.000 0.436 359 W N 2.026 123.320 121.300 -0.010 0.000 2.480 359 W HA -0.004 4.656 4.660 0.001 0.000 0.257 359 W C 1.108 177.613 176.519 -0.023 0.000 1.235 359 W CA 1.232 58.568 57.345 -0.015 0.000 1.218 359 W CB -0.995 28.461 29.460 -0.008 0.000 1.131 359 W HN 0.402 nan 8.180 nan 0.000 0.606 360 L N 1.379 122.081 121.223 -0.868 0.000 2.131 360 L HA -0.140 4.201 4.340 0.001 0.000 0.206 360 L C 3.307 179.973 176.870 -0.340 0.000 1.087 360 L CA 1.377 55.737 54.840 -0.800 0.000 0.767 360 L CB -1.022 40.503 42.059 -0.890 0.000 0.917 360 L HN 0.071 nan 8.230 nan 0.000 0.441 361 L N -0.768 120.321 121.223 -0.224 0.000 2.209 361 L HA 0.161 4.502 4.340 0.001 0.000 0.207 361 L C 1.511 178.366 176.870 -0.025 0.000 1.094 361 L CA 0.738 55.535 54.840 -0.072 0.000 0.790 361 L CB -0.853 41.153 42.059 -0.089 0.000 0.932 361 L HN 0.024 nan 8.230 nan 0.000 0.447 362 I N 0.296 120.809 120.570 -0.096 0.000 2.872 362 I HA 0.409 4.579 4.170 0.001 0.000 0.291 362 I C 1.207 177.230 176.117 -0.157 0.000 1.216 362 I CA 1.151 62.360 61.300 -0.152 0.000 1.424 362 I CB -0.154 37.806 38.000 -0.067 0.000 1.351 362 I HN 0.559 nan 8.210 nan 0.000 0.592 363 G N 3.779 112.393 108.800 -0.311 0.000 2.396 363 G HA2 -0.094 3.866 3.960 0.001 0.000 0.254 363 G HA3 -0.094 3.866 3.960 0.001 0.000 0.254 363 G C -0.893 173.986 174.900 -0.035 0.000 1.248 363 G CA -0.793 44.267 45.100 -0.065 0.000 1.033 363 G HN 0.649 nan 8.290 nan 0.000 0.502 364 H N 0.472 119.466 119.070 -0.127 0.000 2.505 364 H HA 0.871 5.428 4.556 0.001 0.000 0.358 364 H C 0.511 175.657 175.328 -0.304 0.000 1.304 364 H CA 0.169 56.183 56.048 -0.057 0.000 1.393 364 H CB 0.857 30.644 29.762 0.042 0.000 1.591 364 H HN 0.660 nan 8.280 nan 0.000 0.595 365 H N -1.470 117.641 119.070 0.068 0.000 3.042 365 H HA 0.362 4.919 4.556 0.001 0.000 0.346 365 H C -0.483 174.857 175.328 0.019 0.000 1.294 365 H CA -0.464 55.584 56.048 0.001 0.000 1.141 365 H CB 1.081 30.802 29.762 -0.070 0.000 1.872 365 H HN 0.781 nan 8.280 nan 0.000 0.541 366 E N 0.404 120.686 120.200 0.138 0.000 2.360 366 E HA 0.433 4.784 4.350 0.001 0.000 0.269 366 E C 0.551 177.198 176.600 0.078 0.000 1.022 366 E CA -0.019 56.434 56.400 0.089 0.000 0.887 366 E CB -0.276 29.460 29.700 0.060 0.000 0.990 366 E HN 0.744 nan 8.360 nan 0.000 0.426 367 T N 3.762 118.359 114.554 0.071 0.000 2.709 367 T HA 0.327 4.678 4.350 0.001 0.000 0.269 367 T C -1.059 173.677 174.700 0.061 0.000 1.008 367 T CA -0.222 61.918 62.100 0.067 0.000 1.194 367 T CB -0.959 67.950 68.868 0.070 0.000 0.986 367 T HN 0.490 nan 8.240 nan 0.000 0.508 368 P HA 0.000 nan 4.420 nan 0.000 0.216 368 P CA 0.000 63.139 63.100 0.064 0.000 0.800 368 P CB 0.000 31.770 31.700 0.117 0.000 0.726