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 3o4u_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTPREVTLHF LRTAGHPLTR WALQRQPPDP KQLEEEFLKI PSNFVSPEDL DATA SEQUENCE DIPGHASKDR YKTILPNPQS RVCLGRAQXX EDGDYINANY IRGYDGKEKV DATA SEQUENCE YIATQGPMPN TVSDFWEMVW QEEVSLIVML TXXXXXXXXX VHYWPTEEET DATA SEQUENCE YGPFQIRIQD MKECPEYTVR QLTIQYQEER RSVKHILFSA WPXXXXXESA DATA SEQUENCE GPLLRLVAEV EESPETAAHP GPIVVHCSAG IGRTGCFIAT RIGCQQLKAR DATA SEQUENCE GEVDILGIVC QLRLDRGGMI QTAEQYQFLH HTLALYAGQL PE 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.505 175.510 -0.009 0.000 1.280 44 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 44 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 45 T N -1.641 112.912 114.554 -0.002 0.000 2.903 45 T HA 0.163 4.250 4.350 -0.439 0.000 0.314 45 T C -1.422 173.281 174.700 0.005 0.000 1.078 45 T CA -0.647 61.454 62.100 0.002 0.000 1.114 45 T CB 0.538 69.410 68.868 0.006 0.000 0.987 45 T HN 0.348 nan 8.240 nan 0.000 0.548 46 P HA -0.171 nan 4.420 nan 0.000 0.218 46 P C 1.446 178.751 177.300 0.009 0.000 1.146 46 P CA 1.046 64.148 63.100 0.003 0.000 0.813 46 P CB 0.058 31.758 31.700 -0.001 0.000 0.778 47 R N 0.832 121.340 120.500 0.013 0.000 2.075 47 R HA -0.112 3.964 4.340 -0.439 0.000 0.232 47 R C 2.104 178.423 176.300 0.031 0.000 1.126 47 R CA 1.455 57.566 56.100 0.019 0.000 0.963 47 R CB -0.290 30.021 30.300 0.019 0.000 0.858 47 R HN 0.135 nan 8.270 nan 0.000 0.435 48 E N -0.229 119.989 120.200 0.031 0.000 2.152 48 E HA -0.111 3.976 4.350 -0.439 0.000 0.192 48 E C 1.946 178.588 176.600 0.071 0.000 0.983 48 E CA 1.130 57.556 56.400 0.044 0.000 0.818 48 E CB 0.192 29.906 29.700 0.024 0.000 0.758 48 E HN 0.143 nan 8.360 nan 0.000 0.467 49 V N 0.912 120.858 119.914 0.053 0.000 2.343 49 V HA -0.257 3.599 4.120 -0.439 0.000 0.247 49 V C 2.258 178.431 176.094 0.131 0.000 1.051 49 V CA 2.097 64.445 62.300 0.080 0.000 1.036 49 V CB -0.670 31.177 31.823 0.040 0.000 0.654 49 V HN 0.326 nan 8.190 nan 0.000 0.451 50 T N 0.522 115.118 114.554 0.071 0.000 2.708 50 T HA -0.143 3.944 4.350 -0.439 0.000 0.266 50 T C 1.891 176.654 174.700 0.105 0.000 1.037 50 T CA 1.684 63.814 62.100 0.050 0.000 1.146 50 T CB -0.316 68.550 68.868 -0.003 0.000 0.865 50 T HN 0.289 nan 8.240 nan 0.000 0.435 51 L N 0.163 121.443 121.223 0.094 0.000 2.046 51 L HA -0.133 3.943 4.340 -0.439 0.000 0.208 51 L C 2.679 179.619 176.870 0.116 0.000 1.077 51 L CA 1.490 56.383 54.840 0.088 0.000 0.747 51 L CB -0.719 41.381 42.059 0.068 0.000 0.896 51 L HN 0.438 nan 8.230 nan 0.000 0.432 52 H N -0.026 119.082 119.070 0.064 0.000 2.321 52 H HA -0.260 4.033 4.556 -0.438 0.000 0.300 52 H C 2.262 177.632 175.328 0.069 0.000 1.087 52 H CA 2.128 58.206 56.048 0.052 0.000 1.319 52 H CB -0.170 29.618 29.762 0.043 0.000 1.379 52 H HN 0.313 nan 8.280 nan 0.000 0.501 53 F N 1.265 121.239 119.950 0.039 0.000 2.095 53 F HA -0.201 4.063 4.527 -0.439 0.000 0.298 53 F C 2.506 178.258 175.800 -0.080 0.000 1.104 53 F CA 1.312 59.297 58.000 -0.025 0.000 1.232 53 F CB -0.362 38.645 39.000 0.011 0.000 0.987 53 F HN 0.066 nan 8.300 nan 0.000 0.475 54 L N -0.321 121.067 121.223 0.277 0.000 2.275 54 L HA -0.146 3.931 4.340 -0.439 0.000 0.215 54 L C 2.267 179.140 176.870 0.006 0.000 1.119 54 L CA 0.859 55.796 54.840 0.162 0.000 0.790 54 L CB -0.455 41.669 42.059 0.108 0.000 0.919 54 L HN 0.062 nan 8.230 nan 0.000 0.443 55 R N -0.616 119.845 120.500 -0.065 0.000 2.173 55 R HA -0.036 4.041 4.340 -0.439 0.000 0.208 55 R C 2.052 178.243 176.300 -0.182 0.000 1.035 55 R CA 1.458 57.492 56.100 -0.110 0.000 1.004 55 R CB 0.077 30.313 30.300 -0.107 0.000 0.917 55 R HN 0.401 nan 8.270 nan 0.000 0.462 56 T N -4.104 110.272 114.554 -0.297 0.000 2.959 56 T HA 0.441 4.528 4.350 -0.439 0.000 0.254 56 T C 0.656 175.161 174.700 -0.325 0.000 1.003 56 T CA 0.008 61.909 62.100 -0.331 0.000 0.950 56 T CB 0.359 68.927 68.868 -0.501 0.000 1.090 56 T HN 0.079 nan 8.240 nan 0.000 0.503 57 A N 0.588 123.154 122.820 -0.424 0.000 2.386 57 A HA 0.718 4.775 4.320 -0.439 0.000 0.248 57 A C 0.667 178.142 177.584 -0.182 0.000 1.082 57 A CA 0.160 51.933 52.037 -0.441 0.000 0.789 57 A CB -0.241 18.317 19.000 -0.737 0.000 1.025 57 A HN 1.105 nan 8.150 nan 0.000 0.490 58 G N -0.512 108.228 108.800 -0.101 0.000 2.633 58 G HA2 0.479 4.176 3.960 -0.439 0.000 0.299 58 G HA3 0.479 4.176 3.960 -0.439 0.000 0.299 58 G C -1.332 173.613 174.900 0.075 0.000 1.501 58 G CA -0.541 44.562 45.100 0.004 0.000 0.887 58 G HN 1.117 nan 8.290 nan 0.000 0.561 59 H N 2.285 121.378 119.070 0.039 0.000 2.538 59 H HA 0.457 4.750 4.556 -0.439 0.000 0.239 59 H C -2.569 172.794 175.328 0.058 0.000 1.401 59 H CA -1.640 54.445 56.048 0.061 0.000 1.499 59 H CB 1.535 31.365 29.762 0.113 0.000 1.624 59 H HN 0.341 nan 8.280 nan 0.000 0.524 60 P HA 0.055 nan 4.420 nan 0.000 0.268 60 P C -0.757 176.660 177.300 0.194 0.000 1.204 60 P CA 0.136 63.325 63.100 0.148 0.000 0.768 60 P CB 1.092 32.844 31.700 0.086 0.000 0.842 61 L N 2.199 123.496 121.223 0.123 0.000 2.365 61 L HA 0.454 4.530 4.340 -0.439 0.000 0.273 61 L C 0.875 177.798 176.870 0.089 0.000 1.000 61 L CA -0.760 54.147 54.840 0.113 0.000 0.819 61 L CB 2.015 44.103 42.059 0.049 0.000 1.284 61 L HN 0.330 nan 8.230 nan 0.000 0.418 62 T N -1.752 112.872 114.554 0.117 0.000 2.860 62 T HA 0.143 4.230 4.350 -0.439 0.000 0.299 62 T C 1.147 175.914 174.700 0.111 0.000 1.045 62 T CA -0.414 61.758 62.100 0.119 0.000 1.071 62 T CB 1.239 70.201 68.868 0.156 0.000 0.985 62 T HN 0.730 nan 8.240 nan 0.000 0.537 63 R N 0.299 120.857 120.500 0.097 0.000 2.119 63 R HA -0.189 3.888 4.340 -0.439 0.000 0.246 63 R C 2.071 178.421 176.300 0.084 0.000 1.146 63 R CA 2.142 58.283 56.100 0.068 0.000 0.962 63 R CB -0.515 29.823 30.300 0.063 0.000 0.863 63 R HN 0.877 nan 8.270 nan 0.000 0.442 64 W N 0.549 121.844 121.300 -0.009 0.000 2.355 64 W HA -0.144 4.252 4.660 -0.439 0.000 0.309 64 W C 2.235 178.752 176.519 -0.002 0.000 1.206 64 W CA 2.293 59.634 57.345 -0.008 0.000 1.284 64 W CB -0.449 29.009 29.460 -0.004 0.000 1.145 64 W HN 0.260 nan 8.180 nan 0.000 0.502 65 A N -0.013 122.958 122.820 0.251 0.000 1.933 65 A HA -0.209 3.848 4.320 -0.439 0.000 0.218 65 A C 1.924 179.458 177.584 -0.084 0.000 1.175 65 A CA 1.788 53.878 52.037 0.089 0.000 0.628 65 A CB -1.195 17.930 19.000 0.208 0.000 0.814 65 A HN 0.436 nan 8.150 nan 0.000 0.444 66 L N -0.286 120.904 121.223 -0.054 0.000 2.046 66 L HA -0.207 3.870 4.340 -0.439 0.000 0.208 66 L C 2.463 179.242 176.870 -0.152 0.000 1.077 66 L CA 2.355 57.146 54.840 -0.081 0.000 0.747 66 L CB -0.491 41.529 42.059 -0.065 0.000 0.896 66 L HN 0.511 nan 8.230 nan 0.000 0.432 67 Q N -1.354 118.314 119.800 -0.220 0.000 2.123 67 Q HA -0.013 4.064 4.340 -0.439 0.000 0.196 67 Q C 1.898 177.681 176.000 -0.362 0.000 0.958 67 Q CA 0.916 56.563 55.803 -0.260 0.000 0.841 67 Q CB 0.119 28.709 28.738 -0.247 0.000 0.915 67 Q HN 0.401 nan 8.270 nan 0.000 0.455 68 R N -0.341 119.785 120.500 -0.623 0.000 2.287 68 R HA 0.158 4.235 4.340 -0.439 0.000 0.197 68 R C 0.442 176.374 176.300 -0.614 0.000 0.900 68 R CA 0.323 55.961 56.100 -0.770 0.000 1.052 68 R CB 0.663 30.104 30.300 -1.432 0.000 1.117 68 R HN 0.145 nan 8.270 nan 0.000 0.568 69 Q N 1.281 120.764 119.800 -0.529 0.000 3.180 69 Q HA 0.246 4.322 4.340 -0.439 0.000 0.317 69 Q C -2.558 173.386 176.000 -0.093 0.000 0.824 69 Q CA -1.491 54.177 55.803 -0.224 0.000 0.926 69 Q CB 1.506 30.203 28.738 -0.068 0.000 1.487 69 Q HN -0.042 nan 8.270 nan 0.000 0.389 70 P HA 0.355 nan 4.420 nan 0.000 0.276 70 P C -2.559 174.716 177.300 -0.042 0.000 1.252 70 P CA -1.330 61.733 63.100 -0.063 0.000 0.802 70 P CB 0.249 31.904 31.700 -0.075 0.000 1.035 71 P HA 0.043 nan 4.420 nan 0.000 0.267 71 P C -0.081 177.180 177.300 -0.065 0.000 1.200 71 P CA 0.259 63.336 63.100 -0.039 0.000 0.772 71 P CB 0.179 31.832 31.700 -0.080 0.000 0.855 72 D N 3.144 123.528 120.400 -0.025 0.000 2.357 72 D HA 0.029 4.406 4.640 -0.439 0.000 0.242 72 D C -1.949 174.329 176.300 -0.037 0.000 1.153 72 D CA -1.506 52.477 54.000 -0.027 0.000 0.918 72 D CB 0.078 40.876 40.800 -0.003 0.000 1.181 72 D HN 0.101 nan 8.370 nan 0.000 0.435 73 P HA -0.198 nan 4.420 nan 0.000 0.217 73 P C 1.441 178.746 177.300 0.008 0.000 1.148 73 P CA 1.494 64.579 63.100 -0.025 0.000 0.828 73 P CB 0.074 31.765 31.700 -0.016 0.000 0.783 74 K N -0.212 120.198 120.400 0.016 0.000 2.025 74 K HA -0.157 3.900 4.320 -0.439 0.000 0.207 74 K C 2.220 178.850 176.600 0.050 0.000 1.049 74 K CA 1.508 57.815 56.287 0.033 0.000 0.933 74 K CB -1.177 31.340 32.500 0.028 0.000 0.714 74 K HN 0.264 nan 8.250 nan 0.000 0.438 75 Q N -0.213 119.616 119.800 0.048 0.000 2.084 75 Q HA -0.010 4.067 4.340 -0.439 0.000 0.202 75 Q C 2.340 178.400 176.000 0.101 0.000 0.978 75 Q CA 1.975 57.823 55.803 0.074 0.000 0.844 75 Q CB -0.236 28.547 28.738 0.074 0.000 0.898 75 Q HN 0.390 nan 8.270 nan 0.000 0.426 76 L N 0.315 121.579 121.223 0.069 0.000 2.056 76 L HA -0.195 3.881 4.340 -0.439 0.000 0.207 76 L C 2.480 179.493 176.870 0.240 0.000 1.078 76 L CA 1.209 56.135 54.840 0.143 0.000 0.749 76 L CB -0.467 41.561 42.059 -0.053 0.000 0.901 76 L HN 0.322 nan 8.230 nan 0.000 0.433 77 E N 0.361 120.651 120.200 0.151 0.000 2.058 77 E HA -0.236 3.851 4.350 -0.439 0.000 0.194 77 E C 2.114 178.806 176.600 0.154 0.000 0.997 77 E CA 1.768 58.261 56.400 0.155 0.000 0.801 77 E CB 0.157 29.917 29.700 0.099 0.000 0.746 77 E HN 0.319 nan 8.360 nan 0.000 0.450 78 E N 0.106 120.373 120.200 0.112 0.000 2.077 78 E HA -0.218 3.868 4.350 -0.439 0.000 0.193 78 E C 1.893 178.544 176.600 0.085 0.000 0.989 78 E CA 1.313 57.764 56.400 0.086 0.000 0.800 78 E CB -0.324 29.422 29.700 0.076 0.000 0.746 78 E HN 0.490 nan 8.360 nan 0.000 0.452 79 E N -0.844 119.432 120.200 0.126 0.000 2.051 79 E HA -0.198 3.889 4.350 -0.439 0.000 0.192 79 E C 1.966 178.569 176.600 0.006 0.000 0.991 79 E CA 1.360 57.844 56.400 0.140 0.000 0.799 79 E CB -0.306 29.548 29.700 0.257 0.000 0.748 79 E HN 0.425 nan 8.360 nan 0.000 0.449 80 F N 1.246 121.030 119.950 -0.277 0.000 2.095 80 F HA -0.154 4.110 4.527 -0.439 0.000 0.298 80 F C 1.883 177.532 175.800 -0.252 0.000 1.104 80 F CA 1.417 59.111 58.000 -0.509 0.000 1.232 80 F CB -0.191 38.491 39.000 -0.531 0.000 0.987 80 F HN 0.015 nan 8.300 nan 0.000 0.475 81 L N -0.144 120.977 121.223 -0.170 0.000 2.362 81 L HA -0.166 3.910 4.340 -0.439 0.000 0.219 81 L C 2.218 178.924 176.870 -0.272 0.000 1.134 81 L CA 1.031 55.734 54.840 -0.227 0.000 0.807 81 L CB -0.561 41.474 42.059 -0.039 0.000 0.927 81 L HN 0.086 nan 8.230 nan 0.000 0.447 82 K N 0.274 120.540 120.400 -0.223 0.000 2.288 82 K HA 0.031 4.088 4.320 -0.439 0.000 0.201 82 K C 0.575 176.799 176.600 -0.625 0.000 1.048 82 K CA 0.416 56.543 56.287 -0.266 0.000 0.956 82 K CB 0.061 32.560 32.500 -0.002 0.000 0.746 82 K HN 0.225 nan 8.250 nan 0.000 0.461 83 I N 3.449 123.683 120.570 -0.560 0.000 2.505 83 I HA 0.044 3.951 4.170 -0.439 0.000 0.287 83 I C -2.194 173.571 176.117 -0.587 0.000 1.104 83 I CA -2.092 58.841 61.300 -0.611 0.000 1.387 83 I CB 0.215 37.981 38.000 -0.390 0.000 1.404 83 I HN -0.136 nan 8.210 nan 0.000 0.528 84 P HA 0.053 nan 4.420 nan 0.000 0.271 84 P C 0.669 177.776 177.300 -0.322 0.000 1.216 84 P CA -0.299 62.570 63.100 -0.384 0.000 0.776 84 P CB 0.878 32.392 31.700 -0.309 0.000 0.881 85 S N 1.768 117.282 115.700 -0.311 0.000 2.406 85 S HA -0.157 4.049 4.470 -0.439 0.000 0.228 85 S C 1.096 175.404 174.600 -0.486 0.000 1.020 85 S CA 0.892 58.817 58.200 -0.459 0.000 0.965 85 S CB -1.112 61.785 63.200 -0.504 0.000 0.798 85 S HN 0.545 nan 8.310 nan 0.000 0.488 86 N N -0.010 118.528 118.700 -0.271 0.000 2.725 86 N HA -0.156 4.320 4.740 -0.439 0.000 0.249 86 N C -1.303 174.130 175.510 -0.128 0.000 1.103 86 N CA 0.372 53.326 53.050 -0.160 0.000 0.707 86 N CB -2.347 36.065 38.487 -0.125 0.000 1.043 86 N HN 0.446 nan 8.380 nan 0.000 0.553 87 F N -0.161 119.777 119.950 -0.020 0.000 2.543 87 F HA 0.192 4.456 4.527 -0.439 0.000 0.375 87 F C 1.218 177.017 175.800 -0.002 0.000 1.075 87 F CA -0.478 57.517 58.000 -0.008 0.000 1.225 87 F CB 0.508 39.502 39.000 -0.010 0.000 1.099 87 F HN -0.099 nan 8.300 nan 0.000 0.561 88 V N 5.303 125.350 119.914 0.222 0.000 2.530 88 V HA 0.346 4.203 4.120 -0.439 0.000 0.282 88 V C 0.130 176.284 176.094 0.100 0.000 1.048 88 V CA -0.462 61.911 62.300 0.121 0.000 0.997 88 V CB 0.963 32.834 31.823 0.080 0.000 0.987 88 V HN 0.878 nan 8.190 nan 0.000 0.477 89 S N 6.468 122.208 115.700 0.068 0.000 2.592 89 S HA 0.425 4.631 4.470 -0.439 0.000 0.271 89 S C -1.747 172.877 174.600 0.040 0.000 1.326 89 S CA -0.891 57.337 58.200 0.046 0.000 1.024 89 S CB 1.098 64.320 63.200 0.036 0.000 0.921 89 S HN 0.663 nan 8.310 nan 0.000 0.527 90 P HA -0.099 nan 4.420 nan 0.000 0.217 90 P C 0.845 178.176 177.300 0.052 0.000 1.148 90 P CA 1.206 64.349 63.100 0.071 0.000 0.828 90 P CB -0.025 31.726 31.700 0.085 0.000 0.783 91 E N -0.803 119.418 120.200 0.035 0.000 2.268 91 E HA -0.134 3.953 4.350 -0.439 0.000 0.195 91 E C 1.175 177.786 176.600 0.017 0.000 0.995 91 E CA 0.965 57.380 56.400 0.026 0.000 0.836 91 E CB -0.837 28.875 29.700 0.020 0.000 0.763 91 E HN 0.322 nan 8.360 nan 0.000 0.491 92 D N -0.652 119.757 120.400 0.015 0.000 2.349 92 D HA 0.044 4.421 4.640 -0.439 0.000 0.215 92 D C -0.458 175.838 176.300 -0.007 0.000 1.016 92 D CA 0.279 54.285 54.000 0.010 0.000 0.870 92 D CB 0.211 41.023 40.800 0.019 0.000 0.917 92 D HN 0.089 nan 8.370 nan 0.000 0.524 93 L N 0.895 122.099 121.223 -0.032 0.000 2.287 93 L HA 0.270 4.347 4.340 -0.439 0.000 0.287 93 L C 0.055 176.894 176.870 -0.052 0.000 1.022 93 L CA -0.404 54.387 54.840 -0.082 0.000 0.814 93 L CB 1.747 43.660 42.059 -0.244 0.000 1.217 93 L HN -0.298 nan 8.230 nan 0.000 0.420 94 D N 4.902 125.284 120.400 -0.029 0.000 2.622 94 D HA 0.351 4.728 4.640 -0.439 0.000 0.262 94 D C -0.772 175.525 176.300 -0.004 0.000 1.189 94 D CA -0.043 53.955 54.000 -0.003 0.000 0.985 94 D CB 0.141 40.945 40.800 0.007 0.000 0.994 94 D HN 0.327 nan 8.370 nan 0.000 0.513 95 I N 3.027 123.588 120.570 -0.014 0.000 2.563 95 I HA 0.239 4.146 4.170 -0.439 0.000 0.276 95 I C -2.268 173.875 176.117 0.044 0.000 1.074 95 I CA -1.980 59.314 61.300 -0.011 0.000 1.124 95 I CB 1.900 39.843 38.000 -0.094 0.000 1.225 95 I HN -0.080 nan 8.210 nan 0.000 0.482 96 P HA 0.107 nan 4.420 nan 0.000 0.263 96 P C 0.960 178.245 177.300 -0.025 0.000 1.195 96 P CA 0.714 63.819 63.100 0.008 0.000 0.762 96 P CB 0.588 32.290 31.700 0.004 0.000 0.799 97 G N 2.969 111.722 108.800 -0.079 0.000 2.141 97 G HA2 -0.296 3.401 3.960 -0.439 0.000 0.242 97 G HA3 -0.296 3.401 3.960 -0.439 0.000 0.242 97 G C 0.807 175.596 174.900 -0.184 0.000 0.982 97 G CA 0.618 45.648 45.100 -0.117 0.000 0.662 97 G HN 0.795 nan 8.290 nan 0.000 0.527 98 H N -1.288 117.586 119.070 -0.326 0.000 2.423 98 H HA 0.455 4.748 4.556 -0.439 0.000 0.297 98 H C 2.631 177.763 175.328 -0.326 0.000 1.075 98 H CA 1.691 57.351 56.048 -0.648 0.000 1.342 98 H CB -0.481 28.527 29.762 -1.257 0.000 1.395 98 H HN 0.666 nan 8.280 nan 0.000 0.530 99 A N 1.113 123.470 122.820 -0.772 0.000 1.948 99 A HA -0.250 3.807 4.320 -0.439 0.000 0.220 99 A C 2.565 180.040 177.584 -0.181 0.000 1.177 99 A CA 2.135 53.892 52.037 -0.467 0.000 0.636 99 A CB -1.091 17.648 19.000 -0.436 0.000 0.815 99 A HN 0.717 nan 8.150 nan 0.000 0.449 100 S N -0.850 114.765 115.700 -0.142 0.000 2.515 100 S HA -0.014 4.193 4.470 -0.439 0.000 0.231 100 S C 1.398 175.990 174.600 -0.012 0.000 0.987 100 S CA 1.245 59.405 58.200 -0.067 0.000 0.936 100 S CB -0.141 63.027 63.200 -0.053 0.000 0.766 100 S HN 0.616 nan 8.310 nan 0.000 0.528 101 K N 0.904 121.327 120.400 0.039 0.000 2.358 101 K HA 0.218 4.274 4.320 -0.439 0.000 0.197 101 K C -0.765 175.936 176.600 0.167 0.000 1.025 101 K CA -0.023 56.345 56.287 0.135 0.000 1.104 101 K CB 0.339 33.008 32.500 0.280 0.000 0.855 101 K HN 0.343 nan 8.250 nan 0.000 0.531 102 D N 0.782 121.255 120.400 0.122 0.000 2.233 102 D HA 0.092 4.469 4.640 -0.439 0.000 0.240 102 D C 0.518 176.810 176.300 -0.013 0.000 1.074 102 D CA -0.110 53.959 54.000 0.115 0.000 0.838 102 D CB 1.804 42.702 40.800 0.164 0.000 1.124 102 D HN -0.055 nan 8.370 nan 0.000 0.475 103 R N 2.052 122.513 120.500 -0.065 0.000 2.075 103 R HA -0.082 3.995 4.340 -0.439 0.000 0.232 103 R C -0.164 175.830 176.300 -0.511 0.000 1.126 103 R CA 1.172 57.087 56.100 -0.308 0.000 0.963 103 R CB 0.233 30.319 30.300 -0.356 0.000 0.858 103 R HN 0.424 nan 8.270 nan 0.000 0.435 104 Y N -1.462 118.842 120.300 0.005 0.000 2.376 104 Y HA 0.289 4.575 4.550 -0.439 0.000 0.340 104 Y C 0.898 176.795 175.900 -0.006 0.000 0.965 104 Y CA -0.391 57.702 58.100 -0.012 0.000 1.078 104 Y CB 1.819 40.264 38.460 -0.025 0.000 1.193 104 Y HN -0.114 nan 8.280 nan 0.000 0.452 105 K N -0.145 120.319 120.400 0.108 0.000 2.147 105 K HA -0.100 3.957 4.320 -0.439 0.000 0.205 105 K C 1.427 178.055 176.600 0.047 0.000 1.049 105 K CA 2.163 58.485 56.287 0.058 0.000 0.936 105 K CB -1.113 31.398 32.500 0.017 0.000 0.722 105 K HN 0.827 nan 8.250 nan 0.000 0.446 106 T N -2.007 112.548 114.554 0.001 0.000 3.060 106 T HA 0.331 4.418 4.350 -0.439 0.000 0.249 106 T C 0.706 175.288 174.700 -0.196 0.000 1.079 106 T CA -0.123 61.904 62.100 -0.122 0.000 1.013 106 T CB -0.318 68.415 68.868 -0.227 0.000 0.975 106 T HN 0.313 nan 8.240 nan 0.000 0.518 107 I N 2.575 123.116 120.570 -0.048 0.000 2.310 107 I HA 0.413 4.320 4.170 -0.439 0.000 0.287 107 I C -0.674 175.523 176.117 0.133 0.000 1.073 107 I CA -0.631 60.685 61.300 0.026 0.000 1.216 107 I CB 0.672 38.700 38.000 0.047 0.000 1.415 107 I HN 0.079 nan 8.210 nan 0.000 0.480 108 L N 7.555 128.867 121.223 0.148 0.000 2.341 108 L HA 0.633 4.710 4.340 -0.439 0.000 0.267 108 L C -2.408 174.542 176.870 0.134 0.000 1.009 108 L CA -2.080 52.852 54.840 0.154 0.000 0.819 108 L CB 2.083 44.214 42.059 0.120 0.000 1.323 108 L HN 0.267 nan 8.230 nan 0.000 0.425 109 P HA 0.124 nan 4.420 nan 0.000 0.282 109 P C -1.192 176.140 177.300 0.053 0.000 1.262 109 P CA -0.479 62.649 63.100 0.048 0.000 0.773 109 P CB 0.424 32.105 31.700 -0.031 0.000 0.879 110 N N 5.629 124.359 118.700 0.049 0.000 2.411 110 N HA -0.020 4.457 4.740 -0.439 0.000 0.261 110 N C -1.442 174.091 175.510 0.039 0.000 1.248 110 N CA -0.627 52.450 53.050 0.045 0.000 0.885 110 N CB -0.538 37.972 38.487 0.039 0.000 1.062 110 N HN 0.332 nan 8.380 nan 0.000 0.471 111 P HA -0.268 nan 4.420 nan 0.000 0.215 111 P C 1.363 178.691 177.300 0.047 0.000 1.157 111 P CA 1.011 64.135 63.100 0.039 0.000 0.874 111 P CB 0.192 31.910 31.700 0.030 0.000 0.790 112 Q N -0.180 119.647 119.800 0.045 0.000 2.226 112 Q HA -0.114 3.963 4.340 -0.439 0.000 0.204 112 Q C 1.844 177.889 176.000 0.075 0.000 0.975 112 Q CA 1.872 57.705 55.803 0.049 0.000 0.866 112 Q CB -1.180 27.581 28.738 0.038 0.000 0.915 112 Q HN 0.547 nan 8.270 nan 0.000 0.440 113 S N -1.045 114.709 115.700 0.090 0.000 2.701 113 S HA 0.235 4.442 4.470 -0.439 0.000 0.242 113 S C 0.594 175.281 174.600 0.146 0.000 1.025 113 S CA -0.421 57.873 58.200 0.157 0.000 1.016 113 S CB -0.237 63.041 63.200 0.131 0.000 0.977 113 S HN 0.688 nan 8.310 nan 0.000 0.546 114 R N 1.054 121.590 120.500 0.058 0.000 2.734 114 R HA 0.416 4.492 4.340 -0.439 0.000 0.266 114 R C -0.754 175.478 176.300 -0.113 0.000 1.044 114 R CA -0.466 55.601 56.100 -0.055 0.000 1.128 114 R CB 0.190 30.464 30.300 -0.043 0.000 1.010 114 R HN 0.041 nan 8.270 nan 0.000 0.461 115 V N 3.239 122.950 119.914 -0.337 0.000 2.432 115 V HA 0.115 3.972 4.120 -0.439 0.000 0.271 115 V C -0.001 175.995 176.094 -0.163 0.000 1.046 115 V CA -0.624 61.431 62.300 -0.407 0.000 0.945 115 V CB 0.774 32.229 31.823 -0.614 0.000 0.992 115 V HN 0.801 nan 8.190 nan 0.000 0.471 116 C N 6.757 126.047 119.300 -0.017 0.000 2.273 116 C HA 0.559 4.756 4.460 -0.439 0.000 0.328 116 C C 0.377 175.380 174.990 0.021 0.000 1.275 116 C CA -1.010 58.017 59.018 0.015 0.000 1.704 116 C CB -0.083 27.694 27.740 0.061 0.000 2.326 116 C HN 0.730 nan 8.230 nan 0.000 0.517 117 L N 3.015 124.246 121.223 0.013 0.000 2.417 117 L HA 0.434 4.511 4.340 -0.439 0.000 0.268 117 L C 1.353 178.256 176.870 0.055 0.000 1.158 117 L CA 0.204 55.063 54.840 0.031 0.000 0.819 117 L CB 0.337 42.416 42.059 0.032 0.000 1.112 117 L HN 0.932 nan 8.230 nan 0.000 0.458 118 G N 1.200 110.039 108.800 0.066 0.000 3.048 118 G HA2 0.150 3.846 3.960 -0.439 0.000 0.151 118 G HA3 0.150 3.846 3.960 -0.439 0.000 0.151 118 G C 0.164 175.101 174.900 0.062 0.000 1.803 118 G CA -0.181 44.959 45.100 0.067 0.000 1.047 118 G HN 0.626 nan 8.290 nan 0.000 0.513 119 R N -0.505 120.029 120.500 0.057 0.000 2.638 119 R HA 0.464 4.540 4.340 -0.439 0.000 0.269 119 R C 0.775 177.090 176.300 0.025 0.000 1.393 119 R CA 0.164 56.291 56.100 0.045 0.000 1.531 119 R CB 0.498 30.825 30.300 0.044 0.000 1.327 119 R HN 0.413 nan 8.270 nan 0.000 0.709 120 A N 0.238 123.063 122.820 0.010 0.000 2.044 120 A HA 0.150 4.207 4.320 -0.439 0.000 0.213 120 A C 0.774 178.307 177.584 -0.085 0.000 1.169 120 A CA 0.477 52.461 52.037 -0.088 0.000 0.724 120 A CB 0.290 19.198 19.000 -0.153 0.000 0.840 120 A HN 0.441 nan 8.150 nan 0.000 0.463 125 D N 0.475 120.905 120.400 0.049 0.000 2.269 125 D HA 0.835 5.212 4.640 -0.439 0.000 0.244 125 D C 0.810 177.147 176.300 0.062 0.000 0.992 125 D CA -0.071 53.958 54.000 0.050 0.000 0.894 125 D CB 1.603 42.426 40.800 0.039 0.000 1.248 125 D HN 1.786 nan 8.370 nan 0.000 0.468 126 G N 0.893 109.733 108.800 0.066 0.000 2.587 126 G HA2 0.145 3.842 3.960 -0.439 0.000 0.686 126 G HA3 0.145 3.842 3.960 -0.439 0.000 0.686 126 G C -0.409 174.550 174.900 0.098 0.000 1.236 126 G CA -0.092 45.059 45.100 0.085 0.000 0.820 126 G HN 0.835 nan 8.290 nan 0.000 0.645 127 D N -1.201 119.268 120.400 0.115 0.000 2.462 127 D HA 0.217 4.594 4.640 -0.439 0.000 0.221 127 D C 0.194 176.561 176.300 0.111 0.000 1.173 127 D CA -0.392 53.667 54.000 0.098 0.000 0.831 127 D CB 0.043 40.890 40.800 0.079 0.000 1.001 127 D HN 0.516 nan 8.370 nan 0.000 0.499 128 Y N 1.070 121.386 120.300 0.026 0.000 2.350 128 Y HA 0.490 4.778 4.550 -0.437 0.000 0.340 128 Y C -0.708 175.198 175.900 0.010 0.000 1.006 128 Y CA -0.819 57.293 58.100 0.020 0.000 1.166 128 Y CB 0.575 39.063 38.460 0.047 0.000 1.168 128 Y HN 0.015 nan 8.280 nan 0.000 0.502 129 I N 6.031 126.207 120.570 -0.657 0.000 2.769 129 I HA 0.295 4.202 4.170 -0.439 0.000 0.298 129 I C -1.043 174.562 176.117 -0.854 0.000 1.128 129 I CA -0.961 59.984 61.300 -0.591 0.000 1.031 129 I CB 1.623 39.448 38.000 -0.292 0.000 1.235 129 I HN 0.608 nan 8.210 nan 0.000 0.423 130 N N 6.147 124.526 118.700 -0.536 0.000 2.605 130 N HA 0.482 4.959 4.740 -0.439 0.000 0.258 130 N C -1.283 174.105 175.510 -0.203 0.000 1.156 130 N CA 0.209 53.077 53.050 -0.304 0.000 1.008 130 N CB 0.251 38.714 38.487 -0.040 0.000 1.354 130 N HN 0.662 nan 8.380 nan 0.000 0.509 131 A N 2.943 125.616 122.820 -0.244 0.000 2.577 131 A HA 0.546 4.603 4.320 -0.439 0.000 0.297 131 A C -1.245 176.198 177.584 -0.235 0.000 1.060 131 A CA -0.892 51.016 52.037 -0.216 0.000 0.697 131 A CB 0.987 19.823 19.000 -0.273 0.000 1.281 131 A HN 0.588 nan 8.150 nan 0.000 0.402 132 N N 0.031 118.622 118.700 -0.183 0.000 2.238 132 N HA 0.601 5.077 4.740 -0.439 0.000 0.302 132 N C -1.483 173.926 175.510 -0.168 0.000 1.072 132 N CA -0.458 52.495 53.050 -0.161 0.000 0.792 132 N CB 1.128 39.593 38.487 -0.035 0.000 1.425 132 N HN 0.568 nan 8.380 nan 0.000 0.478 133 Y N 1.218 121.518 120.300 -0.001 0.000 2.511 133 Y HA 0.167 4.454 4.550 -0.439 0.000 0.332 133 Y C 0.248 176.174 175.900 0.044 0.000 1.177 133 Y CA 0.016 58.125 58.100 0.015 0.000 1.422 133 Y CB 0.339 38.798 38.460 -0.001 0.000 1.271 133 Y HN 0.217 nan 8.280 nan 0.000 0.550 134 I N 4.144 124.863 120.570 0.248 0.000 2.406 134 I HA 0.349 4.256 4.170 -0.439 0.000 0.290 134 I C 0.058 176.316 176.117 0.235 0.000 0.999 134 I CA -1.296 60.135 61.300 0.217 0.000 1.124 134 I CB 1.504 39.638 38.000 0.223 0.000 1.289 134 I HN 0.575 nan 8.210 nan 0.000 0.441 135 R N 2.988 123.583 120.500 0.159 0.000 2.643 135 R HA 0.453 4.530 4.340 -0.439 0.000 0.270 135 R C 0.771 177.190 176.300 0.197 0.000 1.061 135 R CA -0.112 56.062 56.100 0.123 0.000 1.107 135 R CB 0.760 31.095 30.300 0.059 0.000 0.999 135 R HN 0.853 nan 8.270 nan 0.000 0.460 136 G N 1.015 109.914 108.800 0.166 0.000 2.695 136 G HA2 0.047 3.744 3.960 -0.439 0.000 0.213 136 G HA3 0.047 3.744 3.960 -0.439 0.000 0.213 136 G C -1.121 173.883 174.900 0.173 0.000 1.406 136 G CA -0.527 44.727 45.100 0.257 0.000 1.049 136 G HN 0.573 nan 8.290 nan 0.000 0.573 137 Y N 0.824 121.162 120.300 0.063 0.000 2.810 137 Y HA 0.096 4.381 4.550 -0.441 0.000 0.332 137 Y C 0.812 176.715 175.900 0.005 0.000 1.243 137 Y CA 0.943 59.054 58.100 0.018 0.000 1.537 137 Y CB 0.135 38.595 38.460 0.000 0.000 1.265 137 Y HN 0.616 nan 8.280 nan 0.000 0.572 138 D N 3.995 123.989 120.400 -0.678 0.000 2.911 138 D HA -0.194 4.183 4.640 -0.439 0.000 0.227 138 D C 1.051 177.211 176.300 -0.232 0.000 1.164 138 D CA 1.843 55.522 54.000 -0.536 0.000 0.782 138 D CB -1.398 38.998 40.800 -0.673 0.000 1.094 138 D HN 1.254 nan 8.370 nan 0.000 0.425 139 G N 0.191 108.912 108.800 -0.132 0.000 2.155 139 G HA2 -0.406 3.291 3.960 -0.439 0.000 0.257 139 G HA3 -0.406 3.291 3.960 -0.439 0.000 0.257 139 G C 0.336 175.208 174.900 -0.048 0.000 0.983 139 G CA 0.728 45.789 45.100 -0.065 0.000 0.676 139 G HN 0.653 nan 8.290 nan 0.000 0.528 140 K N 0.951 121.323 120.400 -0.046 0.000 2.472 140 K HA 0.152 4.209 4.320 -0.439 0.000 0.280 140 K C 0.377 176.963 176.600 -0.025 0.000 1.028 140 K CA -0.062 56.205 56.287 -0.034 0.000 1.045 140 K CB 0.316 32.805 32.500 -0.018 0.000 0.902 140 K HN 0.244 nan 8.250 nan 0.000 0.478 141 E N 3.984 124.158 120.200 -0.043 0.000 2.392 141 E HA -0.032 4.055 4.350 -0.439 0.000 0.264 141 E C -0.295 176.268 176.600 -0.061 0.000 1.024 141 E CA 0.184 56.552 56.400 -0.054 0.000 0.903 141 E CB 0.614 30.260 29.700 -0.090 0.000 0.963 141 E HN 0.551 nan 8.360 nan 0.000 0.432 142 K N 0.412 120.794 120.400 -0.030 0.000 3.148 142 K HA -0.165 3.891 4.320 -0.439 0.000 0.267 142 K C 0.742 177.321 176.600 -0.035 0.000 0.996 142 K CA 0.153 56.444 56.287 0.007 0.000 0.737 142 K CB -1.917 30.513 32.500 -0.117 0.000 1.308 142 K HN 0.235 nan 8.250 nan 0.000 0.470 143 V N -0.951 118.906 119.914 -0.095 0.000 2.649 143 V HA -0.091 3.766 4.120 -0.439 0.000 0.248 143 V C 0.809 176.548 176.094 -0.591 0.000 1.054 143 V CA 1.231 63.300 62.300 -0.384 0.000 1.073 143 V CB -0.369 31.145 31.823 -0.515 0.000 0.699 143 V HN 0.322 nan 8.190 nan 0.000 0.463 144 Y N -1.716 118.627 120.300 0.072 0.000 2.570 144 Y HA 0.708 4.999 4.550 -0.432 0.000 0.345 144 Y C -0.322 175.618 175.900 0.066 0.000 1.014 144 Y CA -1.187 56.955 58.100 0.069 0.000 1.063 144 Y CB 1.690 40.194 38.460 0.074 0.000 1.272 144 Y HN -0.166 nan 8.280 nan 0.000 0.477 145 I N 2.060 122.738 120.570 0.180 0.000 2.418 145 I HA 0.586 4.493 4.170 -0.439 0.000 0.287 145 I C -0.621 175.530 176.117 0.056 0.000 1.008 145 I CA -0.914 60.413 61.300 0.045 0.000 1.104 145 I CB 1.560 39.505 38.000 -0.092 0.000 1.264 145 I HN 0.731 nan 8.210 nan 0.000 0.438 146 A N 4.622 127.463 122.820 0.035 0.000 2.260 146 A HA 0.721 4.777 4.320 -0.439 0.000 0.308 146 A C -0.171 177.411 177.584 -0.002 0.000 1.254 146 A CA -0.233 51.824 52.037 0.032 0.000 0.874 146 A CB 0.983 20.001 19.000 0.030 0.000 1.153 146 A HN 0.645 nan 8.150 nan 0.000 0.527 147 T N 1.210 115.781 114.554 0.028 0.000 2.883 147 T HA 0.502 4.589 4.350 -0.439 0.000 0.296 147 T C -0.276 174.446 174.700 0.037 0.000 1.117 147 T CA -0.569 61.530 62.100 -0.001 0.000 1.006 147 T CB 1.151 69.992 68.868 -0.045 0.000 1.191 147 T HN 0.882 nan 8.240 nan 0.000 0.508 148 Q N 1.353 121.154 119.800 0.001 0.000 2.443 148 Q HA 0.541 4.618 4.340 -0.439 0.000 0.232 148 Q C 0.561 176.503 176.000 -0.097 0.000 1.026 148 Q CA -0.746 55.070 55.803 0.022 0.000 0.924 148 Q CB 0.128 28.895 28.738 0.050 0.000 1.256 148 Q HN 0.747 nan 8.270 nan 0.000 0.519 149 G N 1.847 110.615 108.800 -0.053 0.000 2.343 149 G HA2 0.306 4.003 3.960 -0.439 0.000 0.254 149 G HA3 0.306 4.003 3.960 -0.439 0.000 0.254 149 G C -2.397 172.324 174.900 -0.299 0.000 1.277 149 G CA -1.023 43.950 45.100 -0.212 0.000 0.909 149 G HN 0.485 nan 8.290 nan 0.000 0.502 150 P HA 0.073 nan 4.420 nan 0.000 0.268 150 P C 0.292 177.452 177.300 -0.234 0.000 1.204 150 P CA 0.243 63.084 63.100 -0.432 0.000 0.768 150 P CB 0.658 31.896 31.700 -0.770 0.000 0.842 151 M N 5.410 124.921 119.600 -0.149 0.000 2.267 151 M HA 0.225 4.442 4.480 -0.439 0.000 0.303 151 M C -1.295 174.971 176.300 -0.057 0.000 1.164 151 M CA -1.936 53.308 55.300 -0.093 0.000 1.060 151 M CB 0.392 32.947 32.600 -0.075 0.000 1.455 151 M HN 0.193 nan 8.290 nan 0.000 0.483 152 P HA -0.177 nan 4.420 nan 0.000 0.216 152 P C 0.546 177.871 177.300 0.041 0.000 1.150 152 P CA 1.356 64.467 63.100 0.019 0.000 0.843 152 P CB -0.232 31.481 31.700 0.021 0.000 0.787 153 N N -1.351 117.363 118.700 0.023 0.000 2.461 153 N HA -0.040 4.436 4.740 -0.439 0.000 0.188 153 N C 0.800 176.339 175.510 0.048 0.000 1.134 153 N CA 1.352 54.427 53.050 0.041 0.000 0.878 153 N CB -1.042 37.461 38.487 0.028 0.000 0.972 153 N HN 0.215 nan 8.380 nan 0.000 0.456 154 T N -4.162 110.404 114.554 0.021 0.000 3.091 154 T HA 0.259 4.346 4.350 -0.439 0.000 0.277 154 T C 1.458 176.155 174.700 -0.005 0.000 0.996 154 T CA -0.240 61.869 62.100 0.014 0.000 0.897 154 T CB -0.220 68.639 68.868 -0.015 0.000 1.109 154 T HN -0.123 nan 8.240 nan 0.000 0.534 155 V N 1.866 121.783 119.914 0.005 0.000 2.407 155 V HA -0.149 3.708 4.120 -0.439 0.000 0.248 155 V C 2.897 179.089 176.094 0.164 0.000 1.055 155 V CA 2.205 64.492 62.300 -0.022 0.000 1.049 155 V CB -0.893 30.931 31.823 0.002 0.000 0.662 155 V HN 0.540 nan 8.190 nan 0.000 0.455 156 S N -0.171 115.688 115.700 0.266 0.000 2.383 156 S HA -0.188 4.019 4.470 -0.439 0.000 0.227 156 S C 1.736 176.513 174.600 0.295 0.000 1.026 156 S CA 1.416 59.851 58.200 0.392 0.000 0.981 156 S CB -0.384 63.018 63.200 0.337 0.000 0.818 156 S HN 0.631 nan 8.310 nan 0.000 0.472 157 D N 0.881 121.379 120.400 0.164 0.000 2.117 157 D HA -0.096 4.281 4.640 -0.439 0.000 0.197 157 D C 1.594 177.892 176.300 -0.004 0.000 0.987 157 D CA 0.843 54.892 54.000 0.083 0.000 0.829 157 D CB -0.422 40.402 40.800 0.041 0.000 0.961 157 D HN 0.407 nan 8.370 nan 0.000 0.460 158 F N -0.015 119.795 119.950 -0.233 0.000 2.095 158 F HA -0.182 4.085 4.527 -0.434 0.000 0.298 158 F C 2.052 177.581 175.800 -0.451 0.000 1.104 158 F CA 1.529 59.256 58.000 -0.454 0.000 1.232 158 F CB -0.408 38.141 39.000 -0.753 0.000 0.987 158 F HN -0.040 nan 8.300 nan 0.000 0.475 159 W N 0.713 121.980 121.300 -0.055 0.000 2.436 159 W HA -0.060 4.334 4.660 -0.444 0.000 0.284 159 W C 2.536 178.662 176.519 -0.654 0.000 1.225 159 W CA 0.973 58.130 57.345 -0.313 0.000 1.271 159 W CB -0.471 28.843 29.460 -0.244 0.000 1.114 159 W HN 0.081 nan 8.180 nan 0.000 0.559 160 E N 0.699 120.774 120.200 -0.208 0.000 2.085 160 E HA -0.296 3.791 4.350 -0.439 0.000 0.194 160 E C 2.136 178.714 176.600 -0.036 0.000 0.994 160 E CA 1.583 57.961 56.400 -0.036 0.000 0.801 160 E CB -0.308 29.530 29.700 0.229 0.000 0.743 160 E HN 0.286 nan 8.360 nan 0.000 0.453 161 M N 0.132 119.639 119.600 -0.155 0.000 2.117 161 M HA -0.157 4.060 4.480 -0.439 0.000 0.262 161 M C 2.111 178.280 176.300 -0.219 0.000 1.065 161 M CA 1.210 56.385 55.300 -0.209 0.000 1.114 161 M CB 0.071 32.463 32.600 -0.347 0.000 1.361 161 M HN 0.045 nan 8.290 nan 0.000 0.408 162 V N 0.026 119.752 119.914 -0.314 0.000 2.287 162 V HA -0.327 3.530 4.120 -0.439 0.000 0.248 162 V C 2.112 178.201 176.094 -0.009 0.000 1.053 162 V CA 2.242 64.437 62.300 -0.175 0.000 1.027 162 V CB -1.019 30.765 31.823 -0.065 0.000 0.646 162 V HN 0.763 nan 8.190 nan 0.000 0.447 163 W N 0.619 121.829 121.300 -0.150 0.000 2.379 163 W HA -0.202 4.212 4.660 -0.410 0.000 0.307 163 W C 2.497 179.012 176.519 -0.007 0.000 1.200 163 W CA 2.109 59.419 57.345 -0.059 0.000 1.297 163 W CB -0.261 29.157 29.460 -0.070 0.000 1.140 163 W HN 0.359 nan 8.180 nan 0.000 0.507 164 Q N 0.205 120.105 119.800 0.168 0.000 2.084 164 Q HA -0.195 3.881 4.340 -0.439 0.000 0.202 164 Q C 1.536 177.538 176.000 0.003 0.000 0.978 164 Q CA 1.574 57.441 55.803 0.107 0.000 0.844 164 Q CB -0.241 28.568 28.738 0.118 0.000 0.898 164 Q HN 0.082 nan 8.270 nan 0.000 0.426 165 E N 0.462 120.650 120.200 -0.020 0.000 2.489 165 E HA -0.022 4.065 4.350 -0.439 0.000 0.193 165 E C -0.483 176.091 176.600 -0.044 0.000 1.057 165 E CA 0.206 56.601 56.400 -0.009 0.000 0.866 165 E CB 0.316 30.023 29.700 0.012 0.000 0.916 165 E HN 0.406 nan 8.360 nan 0.000 0.500 166 E N 0.047 120.186 120.200 -0.102 0.000 2.389 166 E HA -0.164 3.923 4.350 -0.439 0.000 0.243 166 E C -0.586 175.968 176.600 -0.076 0.000 1.154 166 E CA 0.117 56.441 56.400 -0.126 0.000 0.723 166 E CB -1.587 28.064 29.700 -0.083 0.000 1.261 166 E HN -0.029 nan 8.360 nan 0.000 0.390 167 V N 1.617 121.493 119.914 -0.063 0.000 2.529 167 V HA -0.012 3.845 4.120 -0.439 0.000 0.292 167 V C 1.484 177.578 176.094 -0.000 0.000 1.028 167 V CA 1.250 63.530 62.300 -0.034 0.000 1.074 167 V CB 1.411 33.200 31.823 -0.056 0.000 0.958 167 V HN 0.456 nan 8.190 nan 0.000 0.481 168 S N 4.131 119.835 115.700 0.006 0.000 2.523 168 S HA 0.358 4.564 4.470 -0.439 0.000 0.217 168 S C -0.199 174.431 174.600 0.050 0.000 0.996 168 S CA -0.205 58.012 58.200 0.029 0.000 0.921 168 S CB 0.241 63.444 63.200 0.006 0.000 0.829 168 S HN 0.451 nan 8.310 nan 0.000 0.495 169 L N 1.309 122.558 121.223 0.043 0.000 2.470 169 L HA 0.670 4.746 4.340 -0.439 0.000 0.268 169 L C -1.771 175.127 176.870 0.045 0.000 0.964 169 L CA -0.769 54.096 54.840 0.041 0.000 0.839 169 L CB 1.832 43.900 42.059 0.015 0.000 1.276 169 L HN 0.213 nan 8.230 nan 0.000 0.403 170 I N 5.230 125.829 120.570 0.048 0.000 2.433 170 I HA 0.546 4.452 4.170 -0.439 0.000 0.292 170 I C -0.892 175.112 176.117 -0.189 0.000 1.001 170 I CA -0.963 60.360 61.300 0.039 0.000 1.119 170 I CB 2.099 40.275 38.000 0.293 0.000 1.289 170 I HN 0.217 nan 8.210 nan 0.000 0.438 171 V N 6.807 126.585 119.914 -0.227 0.000 2.409 171 V HA 0.432 4.289 4.120 -0.439 0.000 0.291 171 V C -0.194 175.617 176.094 -0.471 0.000 1.020 171 V CA -0.493 61.555 62.300 -0.421 0.000 0.848 171 V CB 1.669 33.138 31.823 -0.591 0.000 0.990 171 V HN 0.706 nan 8.190 nan 0.000 0.430 172 M N 6.407 125.711 119.600 -0.493 0.000 2.227 172 M HA 0.624 4.840 4.480 -0.439 0.000 0.335 172 M C -1.699 174.445 176.300 -0.259 0.000 1.053 172 M CA -0.558 54.442 55.300 -0.499 0.000 0.973 172 M CB 1.367 33.795 32.600 -0.287 0.000 1.623 172 M HN 0.532 nan 8.290 nan 0.000 0.434 173 L N 5.606 126.675 121.223 -0.256 0.000 2.301 173 L HA 0.497 4.574 4.340 -0.439 0.000 0.278 173 L C 0.157 177.005 176.870 -0.038 0.000 1.022 173 L CA -0.515 54.278 54.840 -0.078 0.000 0.854 173 L CB 1.177 43.067 42.059 -0.281 0.000 1.226 173 L HN 0.772 nan 8.230 nan 0.000 0.429 185 H N 7.287 126.178 119.070 -0.299 0.000 2.819 185 H HA 0.268 4.560 4.556 -0.439 0.000 0.303 185 H C 0.166 175.187 175.328 -0.512 0.000 1.058 185 H CA 0.968 56.570 56.048 -0.743 0.000 1.471 185 H CB 1.026 30.119 29.762 -1.115 0.000 1.480 185 H HN 0.947 nan 8.280 nan 0.000 0.517 186 Y N 0.994 121.147 120.300 -0.245 0.000 2.468 186 Y HA 0.149 4.435 4.550 -0.440 0.000 0.268 186 Y C -0.110 175.922 175.900 0.221 0.000 1.177 186 Y CA -1.314 56.720 58.100 -0.111 0.000 1.265 186 Y CB -0.221 38.031 38.460 -0.347 0.000 1.103 186 Y HN 0.447 nan 8.280 nan 0.000 0.522 187 W N 1.079 122.349 121.300 -0.051 0.000 2.781 187 W HA 0.831 5.229 4.660 -0.438 0.000 0.345 187 W C -3.051 173.563 176.519 0.158 0.000 1.085 187 W CA -3.095 54.321 57.345 0.117 0.000 1.198 187 W CB 0.609 30.002 29.460 -0.111 0.000 1.423 187 W HN -0.296 nan 8.180 nan 0.000 0.532 188 P HA 0.179 nan 4.420 nan 0.000 0.276 188 P C 0.467 177.830 177.300 0.105 0.000 1.244 188 P CA -0.088 63.085 63.100 0.122 0.000 0.801 188 P CB 1.781 33.546 31.700 0.108 0.000 1.006 189 T N -0.417 114.143 114.554 0.009 0.000 2.904 189 T HA -0.053 4.034 4.350 -0.439 0.000 0.267 189 T C 1.331 176.063 174.700 0.054 0.000 1.059 189 T CA 1.284 63.400 62.100 0.027 0.000 1.137 189 T CB 0.039 68.889 68.868 -0.029 0.000 0.879 189 T HN 0.439 nan 8.240 nan 0.000 0.467 190 E N -0.554 119.667 120.200 0.036 0.000 3.441 190 E HA 0.246 4.332 4.350 -0.439 0.000 0.195 190 E C -0.104 176.512 176.600 0.027 0.000 1.172 190 E CA 0.036 56.454 56.400 0.031 0.000 1.457 190 E CB 0.979 30.686 29.700 0.011 0.000 1.388 190 E HN 0.225 nan 8.360 nan 0.000 0.551 191 E N 0.831 121.031 120.200 0.000 0.000 2.349 191 E HA 0.375 4.462 4.350 -0.439 0.000 0.290 191 E C -1.978 174.575 176.600 -0.077 0.000 0.901 191 E CA -0.482 55.904 56.400 -0.024 0.000 0.800 191 E CB 1.531 31.216 29.700 -0.024 0.000 1.303 191 E HN 0.284 nan 8.360 nan 0.000 0.397 192 E N 1.249 121.367 120.200 -0.137 0.000 2.336 192 E HA 0.555 4.642 4.350 -0.439 0.000 0.267 192 E C -0.721 175.621 176.600 -0.429 0.000 0.906 192 E CA -0.799 55.401 56.400 -0.332 0.000 0.781 192 E CB 2.262 31.638 29.700 -0.539 0.000 1.261 192 E HN 0.513 nan 8.360 nan 0.000 0.436 193 T N 1.816 116.097 114.554 -0.455 0.000 2.770 193 T HA 0.456 4.543 4.350 -0.439 0.000 0.283 193 T C -0.895 173.571 174.700 -0.390 0.000 0.988 193 T CA -0.443 61.469 62.100 -0.314 0.000 0.957 193 T CB -0.041 68.737 68.868 -0.151 0.000 0.930 193 T HN 0.189 nan 8.240 nan 0.000 0.443 194 Y N 2.104 122.470 120.300 0.111 0.000 2.388 194 Y HA 0.524 4.810 4.550 -0.440 0.000 0.328 194 Y C 1.264 177.309 175.900 0.240 0.000 0.963 194 Y CA -0.426 57.798 58.100 0.206 0.000 1.240 194 Y CB 0.967 39.627 38.460 0.333 0.000 1.118 194 Y HN 0.995 nan 8.280 nan 0.000 0.484 195 G N 4.196 113.153 108.800 0.262 0.000 2.634 195 G HA2 -0.317 3.379 3.960 -0.439 0.000 0.309 195 G HA3 -0.317 3.379 3.960 -0.439 0.000 0.309 195 G C -1.419 173.478 174.900 -0.005 0.000 1.265 195 G CA 0.151 45.334 45.100 0.138 0.000 0.998 195 G HN 0.553 nan 8.290 nan 0.000 0.551 196 P HA 0.274 nan 4.420 nan 0.000 0.249 196 P C -0.208 176.801 177.300 -0.485 0.000 1.241 196 P CA 0.500 63.376 63.100 -0.375 0.000 0.781 196 P CB -0.125 31.284 31.700 -0.485 0.000 1.088 197 F N 0.250 120.237 119.950 0.062 0.000 2.458 197 F HA 0.463 4.725 4.527 -0.442 0.000 0.336 197 F C 0.826 176.616 175.800 -0.017 0.000 1.114 197 F CA -1.014 56.997 58.000 0.018 0.000 0.987 197 F CB 1.626 40.656 39.000 0.049 0.000 1.130 197 F HN -0.258 nan 8.300 nan 0.000 0.458 198 Q N 3.976 123.847 119.800 0.117 0.000 2.314 198 Q HA 0.503 4.580 4.340 -0.439 0.000 0.259 198 Q C -1.305 174.699 176.000 0.008 0.000 0.951 198 Q CA -0.615 55.201 55.803 0.021 0.000 0.909 198 Q CB 0.979 29.711 28.738 -0.010 0.000 1.236 198 Q HN 0.502 nan 8.270 nan 0.000 0.444 199 I N 2.605 123.150 120.570 -0.042 0.000 2.377 199 I HA 0.450 4.356 4.170 -0.439 0.000 0.293 199 I C -0.125 175.986 176.117 -0.010 0.000 0.987 199 I CA -0.448 60.806 61.300 -0.077 0.000 1.185 199 I CB 1.291 39.188 38.000 -0.172 0.000 1.341 199 I HN 0.443 nan 8.210 nan 0.000 0.455 200 R N 6.211 126.718 120.500 0.011 0.000 2.621 200 R HA 0.594 4.671 4.340 -0.439 0.000 0.284 200 R C -0.786 175.546 176.300 0.052 0.000 0.998 200 R CA -0.624 55.495 56.100 0.032 0.000 0.895 200 R CB 1.857 32.173 30.300 0.026 0.000 1.195 200 R HN 0.531 nan 8.270 nan 0.000 0.450 201 I N 4.126 124.735 120.570 0.065 0.000 2.436 201 I HA 0.110 4.017 4.170 -0.439 0.000 0.289 201 I C 1.483 177.634 176.117 0.056 0.000 1.083 201 I CA 0.394 61.737 61.300 0.070 0.000 1.372 201 I CB 1.379 39.431 38.000 0.086 0.000 1.408 201 I HN 0.647 nan 8.210 nan 0.000 0.516 202 Q N 3.451 123.284 119.800 0.055 0.000 2.089 202 Q HA -0.001 4.075 4.340 -0.439 0.000 0.195 202 Q C 0.306 176.333 176.000 0.046 0.000 0.963 202 Q CA 0.964 56.797 55.803 0.049 0.000 0.834 202 Q CB 0.294 29.062 28.738 0.051 0.000 0.906 202 Q HN 0.826 nan 8.270 nan 0.000 0.452 203 D N -2.236 118.194 120.400 0.050 0.000 2.599 203 D HA 0.534 4.911 4.640 -0.439 0.000 0.252 203 D C -1.476 174.857 176.300 0.054 0.000 1.232 203 D CA -0.540 53.489 54.000 0.048 0.000 0.819 203 D CB 1.770 42.597 40.800 0.045 0.000 1.401 203 D HN 0.185 nan 8.370 nan 0.000 0.429 204 M N 2.084 121.715 119.600 0.053 0.000 2.238 204 M HA 0.366 4.583 4.480 -0.439 0.000 0.278 204 M C -2.023 174.311 176.300 0.056 0.000 1.040 204 M CA -0.585 54.750 55.300 0.058 0.000 0.969 204 M CB 1.554 34.191 32.600 0.061 0.000 1.694 204 M HN 0.324 nan 8.290 nan 0.000 0.472 205 K N 2.046 122.484 120.400 0.064 0.000 2.292 205 K HA 0.604 4.661 4.320 -0.439 0.000 0.257 205 K C -1.357 175.278 176.600 0.057 0.000 0.940 205 K CA -0.692 55.629 56.287 0.056 0.000 0.811 205 K CB 2.153 34.688 32.500 0.058 0.000 1.120 205 K HN 0.404 nan 8.250 nan 0.000 0.428 206 E N 2.374 122.593 120.200 0.033 0.000 2.146 206 E HA 0.266 4.353 4.350 -0.439 0.000 0.282 206 E C -0.678 175.902 176.600 -0.034 0.000 0.989 206 E CA -0.786 55.623 56.400 0.014 0.000 0.799 206 E CB 1.072 30.782 29.700 0.016 0.000 1.088 206 E HN 0.655 nan 8.360 nan 0.000 0.397 207 C N 4.005 123.245 119.300 -0.099 0.000 2.401 207 C HA 0.454 4.650 4.460 -0.439 0.000 0.356 207 C C -0.880 173.993 174.990 -0.195 0.000 1.192 207 C CA -1.523 57.374 59.018 -0.202 0.000 2.028 207 C CB 1.108 28.580 27.740 -0.447 0.000 2.344 207 C HN 0.662 nan 8.230 nan 0.000 0.525 208 P HA -0.088 nan 4.420 nan 0.000 0.219 208 P C 0.785 178.004 177.300 -0.135 0.000 1.146 208 P CA 1.462 64.489 63.100 -0.120 0.000 0.808 208 P CB 0.261 31.907 31.700 -0.089 0.000 0.779 209 E N -2.857 117.216 120.200 -0.211 0.000 2.372 209 E HA 0.094 4.180 4.350 -0.439 0.000 0.201 209 E C -0.050 176.532 176.600 -0.031 0.000 0.938 209 E CA 0.080 56.408 56.400 -0.121 0.000 0.944 209 E CB 0.295 30.027 29.700 0.053 0.000 0.937 209 E HN 0.362 nan 8.360 nan 0.000 0.495 210 Y N -2.493 117.849 120.300 0.071 0.000 2.638 210 Y HA 0.596 4.883 4.550 -0.437 0.000 0.335 210 Y C -0.823 175.115 175.900 0.062 0.000 1.155 210 Y CA -1.517 56.640 58.100 0.095 0.000 1.046 210 Y CB 0.992 39.592 38.460 0.234 0.000 1.303 210 Y HN -0.394 nan 8.280 nan 0.000 0.460 211 T N 2.220 116.938 114.554 0.274 0.000 2.779 211 T HA 0.552 4.639 4.350 -0.439 0.000 0.280 211 T C -0.950 173.874 174.700 0.206 0.000 0.987 211 T CA -0.653 61.559 62.100 0.187 0.000 0.966 211 T CB 1.259 70.198 68.868 0.119 0.000 0.933 211 T HN 0.572 nan 8.240 nan 0.000 0.442 212 V N 5.028 125.062 119.914 0.200 0.000 2.370 212 V HA 0.423 4.280 4.120 -0.439 0.000 0.279 212 V C 0.346 176.499 176.094 0.098 0.000 1.029 212 V CA -0.699 61.687 62.300 0.144 0.000 0.870 212 V CB 0.912 32.833 31.823 0.163 0.000 0.984 212 V HN 0.695 nan 8.190 nan 0.000 0.451 213 R N 3.647 124.197 120.500 0.085 0.000 2.393 213 R HA 0.478 4.555 4.340 -0.439 0.000 0.310 213 R C -0.693 175.656 176.300 0.081 0.000 0.968 213 R CA -0.728 55.405 56.100 0.056 0.000 0.867 213 R CB 1.457 31.730 30.300 -0.044 0.000 1.124 213 R HN 0.563 nan 8.270 nan 0.000 0.450 214 Q N 3.770 123.613 119.800 0.073 0.000 2.331 214 Q HA 0.328 4.405 4.340 -0.439 0.000 0.257 214 Q C -0.584 175.464 176.000 0.080 0.000 0.957 214 Q CA -0.176 55.674 55.803 0.079 0.000 0.923 214 Q CB 1.479 30.257 28.738 0.067 0.000 1.212 214 Q HN 0.459 nan 8.270 nan 0.000 0.443 215 L N 1.130 122.413 121.223 0.100 0.000 2.334 215 L HA 0.604 4.680 4.340 -0.439 0.000 0.272 215 L C 0.223 177.148 176.870 0.091 0.000 1.020 215 L CA -0.761 54.136 54.840 0.095 0.000 0.812 215 L CB 1.819 43.953 42.059 0.125 0.000 1.264 215 L HN 0.335 nan 8.230 nan 0.000 0.439 216 T N 2.710 117.307 114.554 0.072 0.000 2.779 216 T HA 0.494 4.581 4.350 -0.439 0.000 0.280 216 T C -0.496 174.251 174.700 0.078 0.000 0.987 216 T CA -0.230 61.921 62.100 0.086 0.000 0.966 216 T CB 1.509 70.424 68.868 0.079 0.000 0.933 216 T HN 0.384 nan 8.240 nan 0.000 0.442 217 I N 3.275 123.933 120.570 0.147 0.000 2.354 217 I HA 0.451 4.358 4.170 -0.439 0.000 0.292 217 I C -0.425 175.894 176.117 0.336 0.000 0.989 217 I CA -0.583 60.833 61.300 0.192 0.000 1.188 217 I CB 1.178 39.327 38.000 0.249 0.000 1.342 217 I HN 0.520 nan 8.210 nan 0.000 0.457 218 Q N 6.898 126.838 119.800 0.234 0.000 2.330 218 Q HA 0.348 4.425 4.340 -0.439 0.000 0.269 218 Q C -2.115 173.927 176.000 0.070 0.000 1.022 218 Q CA -0.791 55.119 55.803 0.178 0.000 0.796 218 Q CB 1.950 30.742 28.738 0.090 0.000 1.271 218 Q HN 0.706 nan 8.270 nan 0.000 0.450 219 Y N 2.482 122.617 120.300 -0.275 0.000 2.298 219 Y HA 0.348 4.632 4.550 -0.443 0.000 0.322 219 Y C -0.396 175.349 175.900 -0.258 0.000 1.138 219 Y CA 0.085 57.901 58.100 -0.474 0.000 1.127 219 Y CB 0.887 38.754 38.460 -0.988 0.000 1.178 219 Y HN 0.669 nan 8.280 nan 0.000 0.428 220 Q N 1.799 121.242 119.800 -0.594 0.000 2.442 220 Q HA 0.139 4.216 4.340 -0.439 0.000 0.228 220 Q C 0.861 176.750 176.000 -0.184 0.000 0.902 220 Q CA 1.137 56.679 55.803 -0.436 0.000 0.933 220 Q CB 0.286 28.700 28.738 -0.539 0.000 1.071 220 Q HN 0.593 nan 8.270 nan 0.000 0.562 221 E N 0.148 120.269 120.200 -0.133 0.000 2.481 221 E HA 0.163 4.250 4.350 -0.439 0.000 0.198 221 E C -0.344 176.283 176.600 0.045 0.000 1.027 221 E CA -0.038 56.341 56.400 -0.035 0.000 0.900 221 E CB 0.914 30.593 29.700 -0.035 0.000 0.993 221 E HN 0.739 nan 8.360 nan 0.000 0.482 222 E N 0.902 121.165 120.200 0.106 0.000 2.175 222 E HA 0.381 4.467 4.350 -0.439 0.000 0.278 222 E C -0.529 176.279 176.600 0.347 0.000 0.969 222 E CA -0.461 56.096 56.400 0.262 0.000 0.796 222 E CB 0.785 30.750 29.700 0.442 0.000 1.104 222 E HN 0.092 nan 8.360 nan 0.000 0.395 223 R N 3.434 124.101 120.500 0.278 0.000 2.494 223 R HA 0.474 4.551 4.340 -0.439 0.000 0.305 223 R C -0.471 175.966 176.300 0.228 0.000 0.959 223 R CA -0.656 55.598 56.100 0.257 0.000 0.864 223 R CB 1.871 32.260 30.300 0.149 0.000 1.159 223 R HN 0.403 nan 8.270 nan 0.000 0.446 224 R N 0.658 121.314 120.500 0.259 0.000 2.740 224 R HA 0.335 4.412 4.340 -0.439 0.000 0.282 224 R C -0.759 175.616 176.300 0.125 0.000 0.969 224 R CA -0.704 55.475 56.100 0.132 0.000 0.918 224 R CB 2.457 32.778 30.300 0.034 0.000 1.175 224 R HN 0.379 nan 8.270 nan 0.000 0.464 225 S N 1.335 117.081 115.700 0.078 0.000 2.499 225 S HA 0.412 4.619 4.470 -0.439 0.000 0.279 225 S C -0.618 174.036 174.600 0.089 0.000 1.219 225 S CA -0.510 57.739 58.200 0.081 0.000 1.062 225 S CB 0.760 63.995 63.200 0.058 0.000 0.978 225 S HN 0.284 nan 8.310 nan 0.000 0.489 226 V N 6.089 126.079 119.914 0.125 0.000 2.531 226 V HA 0.442 4.299 4.120 -0.439 0.000 0.301 226 V C -0.032 176.157 176.094 0.159 0.000 1.034 226 V CA -0.931 61.464 62.300 0.159 0.000 0.865 226 V CB 1.808 33.788 31.823 0.262 0.000 0.995 226 V HN 0.841 nan 8.190 nan 0.000 0.424 227 K N 3.907 124.383 120.400 0.126 0.000 2.234 227 K HA 0.341 4.398 4.320 -0.439 0.000 0.282 227 K C -0.678 176.007 176.600 0.142 0.000 1.039 227 K CA -0.446 55.906 56.287 0.110 0.000 0.928 227 K CB 0.475 33.010 32.500 0.057 0.000 1.039 227 K HN 0.855 nan 8.250 nan 0.000 0.470 228 H N 5.900 124.984 119.070 0.024 0.000 2.646 228 H HA 0.309 4.601 4.556 -0.440 0.000 0.328 228 H C -1.173 174.108 175.328 -0.079 0.000 0.998 228 H CA -0.649 55.387 56.048 -0.020 0.000 1.225 228 H CB 0.638 30.362 29.762 -0.064 0.000 1.457 228 H HN 0.553 nan 8.280 nan 0.000 0.505 229 I N 6.784 127.089 120.570 -0.442 0.000 2.330 229 I HA 0.176 4.083 4.170 -0.439 0.000 0.289 229 I C -0.160 175.708 176.117 -0.416 0.000 1.001 229 I CA -0.566 60.544 61.300 -0.317 0.000 1.193 229 I CB 1.957 39.771 38.000 -0.309 0.000 1.345 229 I HN 0.328 nan 8.210 nan 0.000 0.461 230 L N 6.912 128.036 121.223 -0.165 0.000 2.255 230 L HA 0.420 4.497 4.340 -0.439 0.000 0.289 230 L C -0.891 176.067 176.870 0.146 0.000 1.046 230 L CA -0.572 54.244 54.840 -0.041 0.000 0.816 230 L CB 0.684 42.774 42.059 0.052 0.000 1.197 230 L HN 0.442 nan 8.230 nan 0.000 0.427 231 F N 4.168 124.101 119.950 -0.028 0.000 2.421 231 F HA 0.244 4.508 4.527 -0.438 0.000 0.358 231 F C 0.754 176.627 175.800 0.122 0.000 1.115 231 F CA -0.545 57.506 58.000 0.086 0.000 1.160 231 F CB 1.132 40.163 39.000 0.051 0.000 1.123 231 F HN 0.507 nan 8.300 nan 0.000 0.508 232 S N 3.844 119.350 115.700 -0.324 0.000 2.525 232 S HA 0.620 4.827 4.470 -0.439 0.000 0.242 232 S C 0.170 174.512 174.600 -0.430 0.000 1.164 232 S CA 0.059 58.110 58.200 -0.249 0.000 1.154 232 S CB 0.362 63.515 63.200 -0.079 0.000 0.875 232 S HN 0.809 nan 8.310 nan 0.000 0.482 233 A N 0.699 122.959 122.820 -0.934 0.000 2.579 233 A HA 0.296 4.353 4.320 -0.439 0.000 0.254 233 A C -0.308 177.050 177.584 -0.377 0.000 0.873 233 A CA -0.528 51.105 52.037 -0.674 0.000 1.106 233 A CB -0.147 18.493 19.000 -0.600 0.000 1.222 233 A HN 0.728 nan 8.150 nan 0.000 0.470 234 W N 3.167 124.315 121.300 -0.254 0.000 2.303 234 W HA 0.390 4.787 4.660 -0.439 0.000 0.318 234 W C -2.341 174.185 176.519 0.013 0.000 1.362 234 W CA -0.578 56.843 57.345 0.127 0.000 1.234 234 W CB 0.890 30.444 29.460 0.157 0.000 1.248 234 W HN 0.288 nan 8.180 nan 0.000 0.546 242 S N -1.111 114.636 115.700 0.078 0.000 2.543 242 S HA 0.676 4.882 4.470 -0.439 0.000 0.273 242 S C -0.806 173.989 174.600 0.325 0.000 1.152 242 S CA 0.178 58.492 58.200 0.191 0.000 0.910 242 S CB 1.584 64.843 63.200 0.098 0.000 1.105 242 S HN 0.460 nan 8.310 nan 0.000 0.465 243 A N 3.317 126.339 122.820 0.336 0.000 2.348 243 A HA 0.480 4.537 4.320 -0.439 0.000 0.224 243 A C 1.799 179.448 177.584 0.109 0.000 1.227 243 A CA 0.875 53.041 52.037 0.216 0.000 0.885 243 A CB -0.735 18.223 19.000 -0.071 0.000 0.933 243 A HN 1.114 nan 8.150 nan 0.000 0.506 244 G N 1.750 110.619 108.800 0.115 0.000 2.586 244 G HA2 -0.218 3.479 3.960 -0.439 0.000 0.218 244 G HA3 -0.218 3.479 3.960 -0.439 0.000 0.218 244 G C -0.218 174.766 174.900 0.141 0.000 1.216 244 G CA 1.549 46.707 45.100 0.097 0.000 0.786 244 G HN 0.463 nan 8.290 nan 0.000 0.583 245 P HA -0.090 nan 4.420 nan 0.000 0.215 245 P C 2.078 179.594 177.300 0.360 0.000 1.157 245 P CA 0.723 64.029 63.100 0.344 0.000 0.868 245 P CB -0.198 31.744 31.700 0.404 0.000 0.788 246 L N -0.713 120.664 121.223 0.257 0.000 2.013 246 L HA -0.186 3.891 4.340 -0.439 0.000 0.212 246 L C 2.168 179.039 176.870 0.001 0.000 1.073 246 L CA 1.909 56.751 54.840 0.004 0.000 0.753 246 L CB -1.453 40.611 42.059 0.008 0.000 0.890 246 L HN -0.100 nan 8.230 nan 0.000 0.432 247 L N -1.234 120.014 121.223 0.042 0.000 2.217 247 L HA -0.129 3.948 4.340 -0.439 0.000 0.211 247 L C 2.704 179.620 176.870 0.077 0.000 1.107 247 L CA 0.851 55.712 54.840 0.035 0.000 0.783 247 L CB -0.444 41.650 42.059 0.058 0.000 0.919 247 L HN 0.255 nan 8.230 nan 0.000 0.442 248 R N -0.303 120.275 120.500 0.130 0.000 2.115 248 R HA -0.149 3.927 4.340 -0.439 0.000 0.230 248 R C 2.196 178.603 176.300 0.178 0.000 1.111 248 R CA 0.962 57.173 56.100 0.185 0.000 0.976 248 R CB -0.335 30.116 30.300 0.251 0.000 0.870 248 R HN 0.178 nan 8.270 nan 0.000 0.445 249 L N 0.747 122.033 121.223 0.106 0.000 2.017 249 L HA -0.149 3.927 4.340 -0.439 0.000 0.208 249 L C 2.012 178.872 176.870 -0.017 0.000 1.073 249 L CA 1.624 56.400 54.840 -0.107 0.000 0.745 249 L CB -0.336 41.489 42.059 -0.391 0.000 0.894 249 L HN -0.113 nan 8.230 nan 0.000 0.432 250 V N 0.181 120.124 119.914 0.048 0.000 2.343 250 V HA -0.290 3.567 4.120 -0.439 0.000 0.247 250 V C 2.825 178.922 176.094 0.005 0.000 1.051 250 V CA 1.622 63.932 62.300 0.018 0.000 1.036 250 V CB -1.485 30.258 31.823 -0.134 0.000 0.654 250 V HN 0.621 nan 8.190 nan 0.000 0.451 251 A N 0.084 122.920 122.820 0.028 0.000 1.908 251 A HA -0.281 3.776 4.320 -0.439 0.000 0.218 251 A C 2.206 179.811 177.584 0.035 0.000 1.181 251 A CA 2.149 54.214 52.037 0.045 0.000 0.627 251 A CB -0.553 18.494 19.000 0.078 0.000 0.818 251 A HN 0.570 nan 8.150 nan 0.000 0.445 252 E N -0.031 120.181 120.200 0.020 0.000 2.058 252 E HA -0.141 3.946 4.350 -0.439 0.000 0.194 252 E C 1.801 178.378 176.600 -0.038 0.000 0.997 252 E CA 1.695 58.080 56.400 -0.025 0.000 0.801 252 E CB -0.464 29.121 29.700 -0.191 0.000 0.746 252 E HN 0.241 nan 8.360 nan 0.000 0.450 253 V N 1.392 121.291 119.914 -0.026 0.000 2.332 253 V HA -0.240 3.617 4.120 -0.439 0.000 0.248 253 V C 2.284 178.392 176.094 0.023 0.000 1.055 253 V CA 2.196 64.511 62.300 0.025 0.000 1.038 253 V CB -0.556 31.362 31.823 0.158 0.000 0.651 253 V HN 0.315 nan 8.190 nan 0.000 0.450 254 E N -0.048 120.161 120.200 0.015 0.000 2.110 254 E HA -0.227 3.860 4.350 -0.439 0.000 0.193 254 E C 2.113 178.717 176.600 0.006 0.000 0.988 254 E CA 1.121 57.523 56.400 0.003 0.000 0.804 254 E CB -0.160 29.538 29.700 -0.003 0.000 0.745 254 E HN 0.609 nan 8.360 nan 0.000 0.458 255 E N 0.642 120.850 120.200 0.013 0.000 2.482 255 E HA 0.028 4.115 4.350 -0.439 0.000 0.196 255 E C -0.054 176.554 176.600 0.014 0.000 1.047 255 E CA -0.003 56.408 56.400 0.017 0.000 0.869 255 E CB 0.210 29.928 29.700 0.030 0.000 0.836 255 E HN -0.092 nan 8.360 nan 0.000 0.520 256 S N 2.652 118.358 115.700 0.009 0.000 2.488 256 S HA 0.157 4.364 4.470 -0.439 0.000 0.278 256 S C -2.203 172.400 174.600 0.006 0.000 1.259 256 S CA -1.137 57.068 58.200 0.008 0.000 1.061 256 S CB 0.453 63.655 63.200 0.002 0.000 0.910 256 S HN 0.054 nan 8.310 nan 0.000 0.491 257 P HA 0.160 nan 4.420 nan 0.000 0.271 257 P C 0.014 177.314 177.300 -0.001 0.000 1.218 257 P CA -0.425 62.677 63.100 0.004 0.000 0.780 257 P CB 0.457 32.162 31.700 0.007 0.000 0.901 258 E N 0.880 121.075 120.200 -0.008 0.000 2.373 258 E HA 0.108 4.194 4.350 -0.439 0.000 0.267 258 E C 0.417 177.007 176.600 -0.016 0.000 1.032 258 E CA 0.518 56.909 56.400 -0.015 0.000 0.889 258 E CB 0.661 30.348 29.700 -0.022 0.000 0.984 258 E HN 0.549 nan 8.360 nan 0.000 0.425 259 T N -0.624 113.918 114.554 -0.019 0.000 3.130 259 T HA 0.441 4.528 4.350 -0.439 0.000 0.288 259 T C 0.414 175.090 174.700 -0.040 0.000 0.936 259 T CA -0.072 62.016 62.100 -0.020 0.000 0.897 259 T CB 0.458 69.326 68.868 0.000 0.000 1.178 259 T HN 0.356 nan 8.240 nan 0.000 0.543 260 A N 0.897 123.684 122.820 -0.055 0.000 2.252 260 A HA 0.936 4.992 4.320 -0.439 0.000 0.305 260 A C 1.824 179.333 177.584 -0.126 0.000 1.097 260 A CA -0.136 51.849 52.037 -0.087 0.000 0.849 260 A CB 0.311 19.264 19.000 -0.078 0.000 1.142 260 A HN 0.472 nan 8.150 nan 0.000 0.499 261 A N -0.291 122.419 122.820 -0.183 0.000 1.902 261 A HA 0.069 4.125 4.320 -0.439 0.000 0.217 261 A C 0.733 177.973 177.584 -0.573 0.000 1.181 261 A CA 1.772 53.590 52.037 -0.365 0.000 0.623 261 A CB -0.650 18.109 19.000 -0.403 0.000 0.818 261 A HN 0.880 nan 8.150 nan 0.000 0.443 262 H N -1.561 117.474 119.070 -0.058 0.000 2.717 262 H HA 0.460 5.006 4.556 -0.018 0.000 0.366 262 H C -2.813 172.481 175.328 -0.056 0.000 1.132 262 H CA -2.217 53.800 56.048 -0.052 0.000 1.180 262 H CB 1.057 30.788 29.762 -0.051 0.000 1.678 262 H HN 0.055 nan 8.280 nan 0.000 0.537 263 P HA 0.123 nan 4.420 nan 0.000 0.267 263 P C 0.108 177.405 177.300 -0.004 0.000 1.209 263 P CA 0.108 63.210 63.100 0.004 0.000 0.763 263 P CB 0.875 32.569 31.700 -0.010 0.000 0.816 264 G N 3.726 112.514 108.800 -0.021 0.000 2.735 264 G HA2 0.665 4.362 3.960 -0.439 0.000 0.301 264 G HA3 0.665 4.362 3.960 -0.439 0.000 0.301 264 G C -2.923 171.953 174.900 -0.039 0.000 1.279 264 G CA -1.723 43.362 45.100 -0.024 0.000 1.019 264 G HN 0.250 nan 8.290 nan 0.000 0.497 265 P HA 0.326 nan 4.420 nan 0.000 0.274 265 P C -0.417 176.864 177.300 -0.032 0.000 1.237 265 P CA -0.322 62.758 63.100 -0.034 0.000 0.793 265 P CB 0.936 32.667 31.700 0.051 0.000 0.977 266 I N 1.034 121.582 120.570 -0.037 0.000 2.342 266 I HA 0.136 4.043 4.170 -0.439 0.000 0.291 266 I C 0.067 176.248 176.117 0.107 0.000 1.010 266 I CA -0.780 60.547 61.300 0.045 0.000 1.308 266 I CB 0.971 39.037 38.000 0.110 0.000 1.400 266 I HN -0.025 nan 8.210 nan 0.000 0.488 267 V N 7.783 127.731 119.914 0.057 0.000 2.488 267 V HA 0.230 4.086 4.120 -0.439 0.000 0.277 267 V C 0.128 176.275 176.094 0.088 0.000 1.046 267 V CA -0.317 62.017 62.300 0.057 0.000 0.986 267 V CB 1.363 33.176 31.823 -0.015 0.000 0.989 267 V HN 0.414 nan 8.190 nan 0.000 0.475 268 V N 5.738 125.710 119.914 0.096 0.000 2.588 268 V HA 0.678 4.535 4.120 -0.439 0.000 0.304 268 V C -0.572 175.556 176.094 0.057 0.000 1.042 268 V CA -0.644 61.658 62.300 0.002 0.000 0.877 268 V CB 1.680 33.516 31.823 0.022 0.000 0.996 268 V HN 1.186 nan 8.190 nan 0.000 0.425 269 H N 1.172 120.207 119.070 -0.058 0.000 3.017 269 H HA 0.749 5.041 4.556 -0.440 0.000 0.346 269 H C -0.239 175.045 175.328 -0.073 0.000 1.286 269 H CA -0.178 55.840 56.048 -0.050 0.000 1.120 269 H CB 1.534 31.280 29.762 -0.027 0.000 1.860 269 H HN 0.557 nan 8.280 nan 0.000 0.542 270 C N 0.773 120.085 119.300 0.021 0.000 3.066 270 C HA 0.461 4.658 4.460 -0.439 0.000 0.277 270 C C 1.891 177.000 174.990 0.199 0.000 2.279 270 C CA 1.226 60.267 59.018 0.037 0.000 1.720 270 C CB 0.435 28.106 27.740 -0.114 0.000 1.478 270 C HN 0.877 nan 8.230 nan 0.000 0.723 271 S N -0.476 115.294 115.700 0.117 0.000 3.313 271 S HA 0.439 4.645 4.470 -0.439 0.000 0.247 271 S C 1.623 176.368 174.600 0.241 0.000 1.058 271 S CA 1.079 59.377 58.200 0.165 0.000 0.794 271 S CB -0.212 63.088 63.200 0.166 0.000 0.842 271 S HN 0.816 nan 8.310 nan 0.000 0.526 272 A N -0.013 122.906 122.820 0.166 0.000 2.115 272 A HA 0.564 4.620 4.320 -0.439 0.000 0.211 272 A C 1.569 179.204 177.584 0.085 0.000 1.169 272 A CA 0.978 53.095 52.037 0.133 0.000 0.787 272 A CB -0.656 18.241 19.000 -0.172 0.000 0.858 272 A HN 1.509 nan 8.150 nan 0.000 0.474 273 G N -0.162 108.670 108.800 0.053 0.000 2.147 273 G HA2 -0.285 3.412 3.960 -0.439 0.000 0.244 273 G HA3 -0.285 3.412 3.960 -0.439 0.000 0.244 273 G C 0.678 175.594 174.900 0.027 0.000 1.005 273 G CA 0.882 46.007 45.100 0.042 0.000 0.713 273 G HN 1.345 nan 8.290 nan 0.000 0.515 274 I N -4.547 116.033 120.570 0.016 0.000 4.530 274 I HA 0.506 4.412 4.170 -0.439 0.000 0.318 274 I C 1.786 177.916 176.117 0.021 0.000 1.257 274 I CA 0.820 62.140 61.300 0.033 0.000 1.301 274 I CB -0.191 37.862 38.000 0.088 0.000 1.297 274 I HN 0.081 nan 8.210 nan 0.000 0.451 275 G N 2.829 111.621 108.800 -0.014 0.000 2.648 275 G HA2 -0.003 3.694 3.960 -0.439 0.000 0.217 275 G HA3 -0.003 3.694 3.960 -0.439 0.000 0.217 275 G C 1.574 176.438 174.900 -0.060 0.000 1.386 275 G CA 0.616 45.708 45.100 -0.013 0.000 0.920 275 G HN 0.351 nan 8.290 nan 0.000 0.540 276 R N -0.092 120.258 120.500 -0.251 0.000 2.148 276 R HA -0.003 4.074 4.340 -0.439 0.000 0.227 276 R C 2.297 178.371 176.300 -0.377 0.000 1.103 276 R CA 1.654 57.403 56.100 -0.585 0.000 0.983 276 R CB -1.235 28.110 30.300 -1.591 0.000 0.874 276 R HN 0.262 nan 8.270 nan 0.000 0.451 277 T N 1.192 115.611 114.554 -0.225 0.000 2.684 277 T HA -0.109 3.977 4.350 -0.439 0.000 0.267 277 T C 2.022 176.721 174.700 -0.002 0.000 1.036 277 T CA 1.784 63.829 62.100 -0.092 0.000 1.148 277 T CB -0.526 68.307 68.868 -0.059 0.000 0.863 277 T HN 0.628 nan 8.240 nan 0.000 0.436 278 G N 0.222 109.022 108.800 0.001 0.000 2.418 278 G HA2 -0.219 3.477 3.960 -0.439 0.000 0.217 278 G HA3 -0.219 3.477 3.960 -0.439 0.000 0.217 278 G C 1.896 176.833 174.900 0.061 0.000 1.158 278 G CA 1.053 46.168 45.100 0.025 0.000 0.771 278 G HN 0.554 nan 8.290 nan 0.000 0.545 279 C N -0.150 119.234 119.300 0.139 0.000 2.425 279 C HA 0.029 4.226 4.460 -0.439 0.000 0.277 279 C C 2.410 177.551 174.990 0.253 0.000 1.280 279 C CA 0.604 59.781 59.018 0.264 0.000 1.744 279 C CB -1.224 26.843 27.740 0.546 0.000 1.989 279 C HN 0.471 nan 8.230 nan 0.000 0.491 280 F N 1.692 121.706 119.950 0.107 0.000 2.134 280 F HA -0.057 4.206 4.527 -0.441 0.000 0.299 280 F C 2.067 177.796 175.800 -0.118 0.000 1.097 280 F CA 1.564 59.583 58.000 0.032 0.000 1.264 280 F CB -0.380 38.594 39.000 -0.042 0.000 1.001 280 F HN 0.143 nan 8.300 nan 0.000 0.479 281 I N 0.122 120.531 120.570 -0.268 0.000 2.286 281 I HA -0.200 3.707 4.170 -0.439 0.000 0.245 281 I C 2.690 178.561 176.117 -0.411 0.000 1.104 281 I CA 1.001 61.959 61.300 -0.571 0.000 1.397 281 I CB -0.929 36.725 38.000 -0.577 0.000 1.072 281 I HN 0.220 nan 8.210 nan 0.000 0.417 282 A N 0.533 123.224 122.820 -0.214 0.000 1.908 282 A HA -0.215 3.842 4.320 -0.439 0.000 0.218 282 A C 2.387 179.853 177.584 -0.198 0.000 1.181 282 A CA 2.522 54.474 52.037 -0.142 0.000 0.627 282 A CB -1.103 17.872 19.000 -0.041 0.000 0.818 282 A HN 0.375 nan 8.150 nan 0.000 0.445 283 T N -0.743 113.670 114.554 -0.235 0.000 2.708 283 T HA -0.137 3.950 4.350 -0.439 0.000 0.266 283 T C 2.179 176.644 174.700 -0.392 0.000 1.037 283 T CA 1.309 63.236 62.100 -0.288 0.000 1.146 283 T CB -0.256 68.465 68.868 -0.247 0.000 0.865 283 T HN 0.346 nan 8.240 nan 0.000 0.435 284 R N 0.900 121.095 120.500 -0.509 0.000 2.080 284 R HA -0.004 4.073 4.340 -0.439 0.000 0.236 284 R C 2.414 178.539 176.300 -0.292 0.000 1.137 284 R CA 1.464 57.283 56.100 -0.469 0.000 0.943 284 R CB -0.915 29.044 30.300 -0.568 0.000 0.846 284 R HN 0.455 nan 8.270 nan 0.000 0.431 285 I N -0.376 120.072 120.570 -0.202 0.000 2.226 285 I HA -0.190 3.717 4.170 -0.439 0.000 0.245 285 I C 2.472 178.536 176.117 -0.089 0.000 1.100 285 I CA 1.444 62.708 61.300 -0.059 0.000 1.374 285 I CB -0.718 37.291 38.000 0.016 0.000 1.057 285 I HN 0.302 nan 8.210 nan 0.000 0.413 286 G N 0.163 108.869 108.800 -0.157 0.000 2.440 286 G HA2 -0.258 3.439 3.960 -0.439 0.000 0.218 286 G HA3 -0.258 3.439 3.960 -0.439 0.000 0.218 286 G C 1.718 176.484 174.900 -0.224 0.000 1.154 286 G CA 1.061 46.062 45.100 -0.166 0.000 0.767 286 G HN 0.412 nan 8.290 nan 0.000 0.552 287 C N 0.160 119.221 119.300 -0.399 0.000 2.413 287 C HA -0.075 4.121 4.460 -0.439 0.000 0.276 287 C C 2.985 177.756 174.990 -0.365 0.000 1.248 287 C CA 1.161 59.771 59.018 -0.679 0.000 1.742 287 C CB -1.025 25.995 27.740 -1.200 0.000 2.017 287 C HN 0.546 nan 8.230 nan 0.000 0.481 288 Q N 0.065 119.661 119.800 -0.341 0.000 2.084 288 Q HA -0.239 3.838 4.340 -0.439 0.000 0.202 288 Q C 2.345 178.086 176.000 -0.431 0.000 0.978 288 Q CA 1.527 57.077 55.803 -0.421 0.000 0.844 288 Q CB -0.235 28.172 28.738 -0.551 0.000 0.898 288 Q HN 0.732 nan 8.270 nan 0.000 0.426 289 Q N 0.319 120.011 119.800 -0.180 0.000 2.050 289 Q HA -0.146 3.931 4.340 -0.439 0.000 0.202 289 Q C 2.231 178.241 176.000 0.016 0.000 0.980 289 Q CA 1.090 56.921 55.803 0.048 0.000 0.840 289 Q CB -0.129 28.685 28.738 0.126 0.000 0.898 289 Q HN 0.385 nan 8.270 nan 0.000 0.424 290 L N 0.699 121.926 121.223 0.007 0.000 2.046 290 L HA -0.218 3.859 4.340 -0.439 0.000 0.208 290 L C 2.582 179.492 176.870 0.067 0.000 1.077 290 L CA 1.258 56.134 54.840 0.059 0.000 0.747 290 L CB -0.369 41.764 42.059 0.123 0.000 0.896 290 L HN 0.175 nan 8.230 nan 0.000 0.432 291 K N 0.014 120.461 120.400 0.078 0.000 2.057 291 K HA -0.157 3.900 4.320 -0.439 0.000 0.206 291 K C 2.044 178.637 176.600 -0.012 0.000 1.050 291 K CA 1.349 57.664 56.287 0.046 0.000 0.935 291 K CB -0.010 32.527 32.500 0.061 0.000 0.715 291 K HN 0.287 nan 8.250 nan 0.000 0.439 292 A N 0.842 123.632 122.820 -0.051 0.000 1.943 292 A HA 0.010 4.067 4.320 -0.439 0.000 0.213 292 A C 1.724 179.331 177.584 0.038 0.000 1.181 292 A CA 0.666 52.692 52.037 -0.019 0.000 0.653 292 A CB 0.005 18.976 19.000 -0.048 0.000 0.833 292 A HN 0.259 nan 8.150 nan 0.000 0.451 293 R N -2.076 118.456 120.500 0.054 0.000 2.394 293 R HA 0.273 4.350 4.340 -0.439 0.000 0.220 293 R C 1.085 177.413 176.300 0.047 0.000 0.887 293 R CA 0.556 56.694 56.100 0.064 0.000 1.034 293 R CB 0.316 30.672 30.300 0.092 0.000 1.179 293 R HN 0.643 nan 8.270 nan 0.000 0.561 294 G N 2.635 111.460 108.800 0.041 0.000 2.160 294 G HA2 -0.318 3.378 3.960 -0.439 0.000 0.251 294 G HA3 -0.318 3.378 3.960 -0.439 0.000 0.251 294 G C -0.171 174.759 174.900 0.049 0.000 1.008 294 G CA 0.978 46.102 45.100 0.040 0.000 0.724 294 G HN 0.547 nan 8.290 nan 0.000 0.514 295 E N -2.487 117.743 120.200 0.050 0.000 2.445 295 E HA 0.770 4.857 4.350 -0.439 0.000 0.279 295 E C -1.489 175.135 176.600 0.041 0.000 1.018 295 E CA -1.015 55.415 56.400 0.050 0.000 0.816 295 E CB 2.386 32.120 29.700 0.057 0.000 1.356 295 E HN 0.924 nan 8.360 nan 0.000 0.462 296 V N 0.707 120.637 119.914 0.026 0.000 2.851 296 V HA 0.371 4.228 4.120 -0.439 0.000 0.307 296 V C -1.986 174.112 176.094 0.006 0.000 1.129 296 V CA -0.562 61.740 62.300 0.004 0.000 0.932 296 V CB 2.107 33.901 31.823 -0.048 0.000 1.024 296 V HN 0.834 nan 8.190 nan 0.000 0.426 297 D N 5.216 125.625 120.400 0.015 0.000 2.479 297 D HA 0.389 4.766 4.640 -0.439 0.000 0.247 297 D C 0.988 177.297 176.300 0.015 0.000 1.119 297 D CA -0.204 53.817 54.000 0.035 0.000 0.922 297 D CB 0.930 41.760 40.800 0.049 0.000 1.014 297 D HN 0.504 nan 8.370 nan 0.000 0.510 298 I N 2.151 122.700 120.570 -0.035 0.000 2.202 298 I HA -0.212 3.695 4.170 -0.439 0.000 0.242 298 I C 2.142 178.326 176.117 0.111 0.000 1.091 298 I CA 0.452 61.704 61.300 -0.080 0.000 1.368 298 I CB -0.052 37.709 38.000 -0.399 0.000 1.058 298 I HN 0.361 nan 8.210 nan 0.000 0.410 299 L N 1.355 122.711 121.223 0.222 0.000 2.042 299 L HA -0.124 3.953 4.340 -0.439 0.000 0.210 299 L C 2.322 179.299 176.870 0.179 0.000 1.076 299 L CA 2.293 57.318 54.840 0.308 0.000 0.749 299 L CB -1.277 40.974 42.059 0.320 0.000 0.893 299 L HN 0.198 nan 8.230 nan 0.000 0.432 300 G N -0.382 108.484 108.800 0.110 0.000 2.418 300 G HA2 -0.258 3.439 3.960 -0.439 0.000 0.217 300 G HA3 -0.258 3.439 3.960 -0.439 0.000 0.217 300 G C 1.651 176.584 174.900 0.055 0.000 1.158 300 G CA 1.167 46.300 45.100 0.057 0.000 0.771 300 G HN 0.486 nan 8.290 nan 0.000 0.545 301 I N 0.324 120.930 120.570 0.058 0.000 2.179 301 I HA -0.175 3.732 4.170 -0.439 0.000 0.242 301 I C 2.789 178.946 176.117 0.066 0.000 1.088 301 I CA 0.675 62.001 61.300 0.044 0.000 1.357 301 I CB -0.238 37.771 38.000 0.016 0.000 1.051 301 I HN 0.034 nan 8.210 nan 0.000 0.409 302 V N -0.109 119.879 119.914 0.123 0.000 2.407 302 V HA -0.312 3.545 4.120 -0.439 0.000 0.248 302 V C 2.530 178.681 176.094 0.096 0.000 1.055 302 V CA 1.673 64.062 62.300 0.148 0.000 1.049 302 V CB -0.652 31.343 31.823 0.288 0.000 0.662 302 V HN 0.577 nan 8.190 nan 0.000 0.455 303 C N -0.689 118.671 119.300 0.099 0.000 2.429 303 C HA -0.148 4.049 4.460 -0.439 0.000 0.277 303 C C 2.874 177.890 174.990 0.043 0.000 1.262 303 C CA 0.726 59.792 59.018 0.079 0.000 1.733 303 C CB -0.948 26.848 27.740 0.093 0.000 2.010 303 C HN 0.563 nan 8.230 nan 0.000 0.483 304 Q N 0.289 120.110 119.800 0.035 0.000 2.119 304 Q HA -0.048 4.028 4.340 -0.439 0.000 0.201 304 Q C 2.270 178.284 176.000 0.023 0.000 0.972 304 Q CA 1.147 56.963 55.803 0.022 0.000 0.847 304 Q CB -0.381 28.368 28.738 0.018 0.000 0.903 304 Q HN 0.692 nan 8.270 nan 0.000 0.433 305 L N 0.203 121.441 121.223 0.025 0.000 2.042 305 L HA -0.192 3.885 4.340 -0.439 0.000 0.210 305 L C 2.496 179.367 176.870 0.001 0.000 1.076 305 L CA 1.253 56.103 54.840 0.016 0.000 0.749 305 L CB -0.384 41.684 42.059 0.015 0.000 0.893 305 L HN 0.169 nan 8.230 nan 0.000 0.432 306 R N -0.213 120.279 120.500 -0.014 0.000 2.189 306 R HA -0.035 4.042 4.340 -0.439 0.000 0.218 306 R C 2.237 178.512 176.300 -0.042 0.000 1.074 306 R CA 0.716 56.781 56.100 -0.058 0.000 0.991 306 R CB -0.170 30.073 30.300 -0.095 0.000 0.883 306 R HN 0.373 nan 8.270 nan 0.000 0.457 307 L N 0.709 121.926 121.223 -0.010 0.000 2.093 307 L HA -0.182 3.895 4.340 -0.439 0.000 0.208 307 L C 1.591 178.469 176.870 0.013 0.000 1.085 307 L CA 1.207 56.049 54.840 0.003 0.000 0.755 307 L CB -0.265 41.801 42.059 0.012 0.000 0.904 307 L HN 0.124 nan 8.230 nan 0.000 0.435 308 D N -0.555 119.858 120.400 0.021 0.000 2.183 308 D HA -0.021 4.356 4.640 -0.439 0.000 0.205 308 D C 0.891 177.209 176.300 0.030 0.000 0.962 308 D CA 0.791 54.815 54.000 0.040 0.000 0.849 308 D CB 0.324 41.161 40.800 0.061 0.000 0.978 308 D HN 0.117 nan 8.370 nan 0.000 0.488 309 R N 0.157 120.663 120.500 0.010 0.000 2.518 309 R HA 0.408 4.485 4.340 -0.439 0.000 0.287 309 R C -0.447 175.830 176.300 -0.038 0.000 1.135 309 R CA -0.402 55.702 56.100 0.007 0.000 0.967 309 R CB 1.560 31.871 30.300 0.019 0.000 1.212 309 R HN -0.053 nan 8.270 nan 0.000 0.422 310 G N 1.223 109.995 108.800 -0.045 0.000 2.265 310 G HA2 0.329 4.025 3.960 -0.439 0.000 0.240 310 G HA3 0.329 4.025 3.960 -0.439 0.000 0.240 310 G C 0.997 175.637 174.900 -0.433 0.000 1.270 310 G CA 0.711 45.671 45.100 -0.234 0.000 0.901 310 G HN 1.085 nan 8.290 nan 0.000 0.507 311 G N 1.794 110.153 108.800 -0.736 0.000 2.157 311 G HA2 -0.259 3.438 3.960 -0.439 0.000 0.248 311 G HA3 -0.259 3.438 3.960 -0.439 0.000 0.248 311 G C 0.639 175.451 174.900 -0.146 0.000 0.979 311 G CA 0.232 44.936 45.100 -0.660 0.000 0.650 311 G HN 0.675 nan 8.290 nan 0.000 0.529 312 M N 0.281 119.826 119.600 -0.091 0.000 2.284 312 M HA 0.319 4.536 4.480 -0.439 0.000 0.351 312 M C 1.276 177.626 176.300 0.084 0.000 1.443 312 M CA 0.746 56.052 55.300 0.010 0.000 1.031 312 M CB -0.685 31.919 32.600 0.007 0.000 1.893 312 M HN 0.614 nan 8.290 nan 0.000 0.456 313 I N 2.729 123.377 120.570 0.131 0.000 7.932 313 I HA -0.310 3.597 4.170 -0.439 0.000 0.126 313 I C 0.879 177.178 176.117 0.302 0.000 1.847 313 I CA 0.254 61.687 61.300 0.222 0.000 2.038 313 I CB -0.566 37.620 38.000 0.310 0.000 3.738 313 I HN 0.764 nan 8.210 nan 0.000 0.169 314 Q N 2.238 122.171 119.800 0.222 0.000 2.250 314 Q HA 0.056 4.132 4.340 -0.439 0.000 0.200 314 Q C 0.891 177.070 176.000 0.298 0.000 0.941 314 Q CA 1.537 57.483 55.803 0.238 0.000 0.872 314 Q CB 0.509 29.327 28.738 0.133 0.000 0.965 314 Q HN 0.850 nan 8.270 nan 0.000 0.480 315 T N -4.320 110.289 114.554 0.091 0.000 2.916 315 T HA 0.628 4.715 4.350 -0.439 0.000 0.292 315 T C 0.653 174.942 174.700 -0.686 0.000 1.055 315 T CA -0.346 61.704 62.100 -0.083 0.000 1.009 315 T CB 1.763 70.618 68.868 -0.022 0.000 1.118 315 T HN -0.002 nan 8.240 nan 0.000 0.497 316 A N 0.721 123.192 122.820 -0.582 0.000 1.972 316 A HA -0.013 4.044 4.320 -0.439 0.000 0.219 316 A C 1.969 179.413 177.584 -0.235 0.000 1.169 316 A CA 1.620 53.306 52.037 -0.584 0.000 0.635 316 A CB -0.968 17.973 19.000 -0.099 0.000 0.810 316 A HN 0.909 nan 8.150 nan 0.000 0.446 317 E N 0.089 120.214 120.200 -0.125 0.000 2.051 317 E HA -0.198 3.889 4.350 -0.439 0.000 0.192 317 E C 2.174 178.791 176.600 0.028 0.000 0.991 317 E CA 1.594 57.976 56.400 -0.029 0.000 0.799 317 E CB -0.350 29.338 29.700 -0.021 0.000 0.748 317 E HN 0.749 nan 8.360 nan 0.000 0.449 318 Q N -0.787 119.017 119.800 0.007 0.000 2.096 318 Q HA -0.216 3.861 4.340 -0.439 0.000 0.204 318 Q C 1.923 178.015 176.000 0.153 0.000 0.982 318 Q CA 1.500 57.375 55.803 0.120 0.000 0.850 318 Q CB -0.288 28.520 28.738 0.118 0.000 0.901 318 Q HN 0.344 nan 8.270 nan 0.000 0.422 319 Y N 1.317 121.522 120.300 -0.158 0.000 2.145 319 Y HA -0.262 4.024 4.550 -0.439 0.000 0.286 319 Y C 2.394 178.376 175.900 0.137 0.000 1.145 319 Y CA 1.634 59.698 58.100 -0.060 0.000 1.148 319 Y CB -0.044 38.240 38.460 -0.293 0.000 0.981 319 Y HN 0.079 nan 8.280 nan 0.000 0.507 320 Q N -1.044 118.812 119.800 0.093 0.000 2.079 320 Q HA -0.217 3.860 4.340 -0.439 0.000 0.200 320 Q C 2.267 178.336 176.000 0.115 0.000 0.974 320 Q CA 1.711 57.536 55.803 0.037 0.000 0.840 320 Q CB -0.588 28.163 28.738 0.022 0.000 0.898 320 Q HN 0.567 nan 8.270 nan 0.000 0.430 321 F N 0.854 120.809 119.950 0.008 0.000 2.269 321 F HA -0.221 4.042 4.527 -0.439 0.000 0.301 321 F C 1.928 177.751 175.800 0.038 0.000 1.082 321 F CA 0.615 58.629 58.000 0.022 0.000 1.360 321 F CB -0.132 38.860 39.000 -0.013 0.000 1.041 321 F HN 0.099 nan 8.300 nan 0.000 0.512 322 L N 0.182 121.416 121.223 0.020 0.000 2.046 322 L HA -0.220 3.857 4.340 -0.439 0.000 0.208 322 L C 2.249 178.957 176.870 -0.270 0.000 1.077 322 L CA 2.089 56.844 54.840 -0.141 0.000 0.747 322 L CB -1.233 40.743 42.059 -0.137 0.000 0.896 322 L HN 0.134 nan 8.230 nan 0.000 0.432 323 H N -2.260 116.651 119.070 -0.264 0.000 2.353 323 H HA -0.192 4.101 4.556 -0.438 0.000 0.300 323 H C 2.187 177.387 175.328 -0.213 0.000 1.090 323 H CA 1.934 57.840 56.048 -0.237 0.000 1.327 323 H CB -0.368 29.259 29.762 -0.225 0.000 1.383 323 H HN 0.587 nan 8.280 nan 0.000 0.508 324 H N -0.067 118.887 119.070 -0.194 0.000 2.353 324 H HA -0.113 4.180 4.556 -0.439 0.000 0.300 324 H C 1.878 176.994 175.328 -0.354 0.000 1.090 324 H CA 2.209 58.093 56.048 -0.274 0.000 1.327 324 H CB -0.204 29.364 29.762 -0.323 0.000 1.383 324 H HN 0.231 nan 8.280 nan 0.000 0.508 325 T N 0.826 115.027 114.554 -0.589 0.000 2.777 325 T HA -0.086 4.001 4.350 -0.439 0.000 0.266 325 T C 2.205 176.703 174.700 -0.338 0.000 1.040 325 T CA 1.429 63.203 62.100 -0.544 0.000 1.141 325 T CB -0.255 68.310 68.868 -0.506 0.000 0.868 325 T HN 0.237 nan 8.240 nan 0.000 0.444 326 L N 0.781 121.833 121.223 -0.285 0.000 2.093 326 L HA 0.006 4.083 4.340 -0.439 0.000 0.208 326 L C 3.063 179.854 176.870 -0.132 0.000 1.085 326 L CA 0.975 55.708 54.840 -0.179 0.000 0.755 326 L CB -0.689 41.244 42.059 -0.210 0.000 0.904 326 L HN 0.226 nan 8.230 nan 0.000 0.435 327 A N 0.163 122.863 122.820 -0.201 0.000 1.940 327 A HA -0.240 3.817 4.320 -0.439 0.000 0.219 327 A C 2.232 179.693 177.584 -0.205 0.000 1.176 327 A CA 1.838 53.761 52.037 -0.189 0.000 0.631 327 A CB -0.660 18.222 19.000 -0.196 0.000 0.814 327 A HN 0.334 nan 8.150 nan 0.000 0.446 328 L N -1.840 119.209 121.223 -0.290 0.000 2.027 328 L HA -0.112 3.965 4.340 -0.439 0.000 0.206 328 L C 2.306 179.099 176.870 -0.129 0.000 1.074 328 L CA 2.315 57.007 54.840 -0.246 0.000 0.745 328 L CB -0.862 40.990 42.059 -0.344 0.000 0.898 328 L HN 0.506 nan 8.230 nan 0.000 0.433 329 Y N 0.364 120.541 120.300 -0.205 0.000 2.128 329 Y HA -0.282 4.004 4.550 -0.439 0.000 0.284 329 Y C 2.391 178.216 175.900 -0.125 0.000 1.154 329 Y CA 1.934 59.944 58.100 -0.151 0.000 1.149 329 Y CB -0.666 37.700 38.460 -0.156 0.000 0.976 329 Y HN 0.271 nan 8.280 nan 0.000 0.505 330 A N 0.009 122.761 122.820 -0.113 0.000 1.908 330 A HA -0.144 3.913 4.320 -0.439 0.000 0.218 330 A C 2.430 179.894 177.584 -0.201 0.000 1.181 330 A CA 1.750 53.689 52.037 -0.164 0.000 0.627 330 A CB -1.694 17.259 19.000 -0.078 0.000 0.818 330 A HN 0.592 nan 8.150 nan 0.000 0.445 331 G N -1.547 107.149 108.800 -0.173 0.000 2.559 331 G HA2 -0.057 3.640 3.960 -0.439 0.000 0.216 331 G HA3 -0.057 3.640 3.960 -0.439 0.000 0.216 331 G C 1.378 176.181 174.900 -0.163 0.000 1.126 331 G CA 0.763 45.774 45.100 -0.148 0.000 0.778 331 G HN 0.647 nan 8.290 nan 0.000 0.543 332 Q N -0.712 118.948 119.800 -0.233 0.000 2.282 332 Q HA 0.321 4.398 4.340 -0.439 0.000 0.206 332 Q C 0.540 176.365 176.000 -0.292 0.000 0.878 332 Q CA -0.450 55.215 55.803 -0.231 0.000 0.944 332 Q CB 0.458 29.067 28.738 -0.216 0.000 1.100 332 Q HN 0.348 nan 8.270 nan 0.000 0.509 333 L N 2.534 123.541 121.223 -0.360 0.000 2.483 333 L HA 0.079 4.156 4.340 -0.439 0.000 0.276 333 L C -1.837 174.929 176.870 -0.175 0.000 1.213 333 L CA -1.534 53.115 54.840 -0.318 0.000 0.843 333 L CB -0.058 41.830 42.059 -0.286 0.000 1.107 333 L HN -0.049 nan 8.230 nan 0.000 0.487 334 P HA -0.025 nan 4.420 nan 0.000 0.264 334 P C -0.333 176.927 177.300 -0.067 0.000 1.183 334 P CA 0.138 63.188 63.100 -0.082 0.000 0.763 334 P CB 0.456 32.118 31.700 -0.063 0.000 0.807 335 E N 0.000 120.169 120.200 -0.052 0.000 2.725 335 E HA 0.000 4.087 4.350 -0.439 0.000 0.291 335 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 335 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440