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 2vsh_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMIYAGILAG XXXXXXXXXX XPKQFLELGD RPILIHTIEK FVLEPSIEKI DATA SEQUENCE VVGVHGDWVS HAEDLVDKYL PLYKERIIIT KGGADRNTSI KNIIEAIDAY DATA SEQUENCE RPLTPEDIVV THDSVRPFIT LRMIQDNIQL AQNHDAVDTV VEAVDTIVES DATA SEQUENCE TNGQFITDIP NRAHLYQGQT PQTFRCKDFM DLYGSLSDEE KEILTDACKI DATA SEQUENCE FVIKGKDVAL AKGEYSNLKI TTVTDLKIAK SMIE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.322 175.328 -0.010 0.000 0.993 0 H CA 0.000 56.059 56.048 0.019 0.000 1.023 0 H CB 0.000 29.781 29.762 0.031 0.000 1.292 1 M N 1.574 121.224 119.600 0.082 0.000 2.342 1 M HA 0.456 5.016 4.480 0.133 0.000 0.332 1 M C -0.513 175.725 176.300 -0.104 0.000 1.166 1 M CA -0.430 54.799 55.300 -0.119 0.000 1.086 1 M CB 1.086 33.602 32.600 -0.141 0.000 1.541 1 M HN 0.586 nan 8.290 nan 0.000 0.462 2 I N 2.019 122.395 120.570 -0.323 0.000 2.466 2 I HA 0.371 4.621 4.170 0.133 0.000 0.289 2 I C -1.323 174.555 176.117 -0.398 0.000 1.026 2 I CA -0.582 60.602 61.300 -0.193 0.000 1.078 2 I CB 1.513 39.463 38.000 -0.082 0.000 1.249 2 I HN 0.508 nan 8.210 nan 0.000 0.429 3 Y N 3.789 124.091 120.300 0.004 0.000 2.509 3 Y HA 0.739 5.368 4.550 0.132 0.000 0.341 3 Y C 0.400 176.243 175.900 -0.095 0.000 1.038 3 Y CA -0.954 57.121 58.100 -0.042 0.000 1.089 3 Y CB 1.854 40.290 38.460 -0.040 0.000 1.241 3 Y HN 0.557 nan 8.280 nan 0.000 0.468 4 A N 0.887 123.702 122.820 -0.008 0.000 2.301 4 A HA 0.684 5.084 4.320 0.133 0.000 0.312 4 A C 0.178 177.612 177.584 -0.250 0.000 1.182 4 A CA -0.225 51.655 52.037 -0.263 0.000 0.826 4 A CB 0.056 18.670 19.000 -0.643 0.000 1.134 4 A HN 0.932 nan 8.150 nan 0.000 0.501 5 G N 2.213 110.839 108.800 -0.289 0.000 2.788 5 G HA2 0.527 4.567 3.960 0.133 0.000 0.327 5 G HA3 0.527 4.567 3.960 0.133 0.000 0.327 5 G C -0.467 174.285 174.900 -0.246 0.000 1.249 5 G CA -0.323 44.639 45.100 -0.229 0.000 1.063 5 G HN 0.652 nan 8.290 nan 0.000 0.497 6 I N 2.803 123.227 120.570 -0.242 0.000 2.312 6 I HA 0.202 4.452 4.170 0.133 0.000 0.291 6 I C -0.116 175.917 176.117 -0.141 0.000 1.031 6 I CA -0.445 60.733 61.300 -0.204 0.000 1.293 6 I CB 1.556 39.426 38.000 -0.215 0.000 1.403 6 I HN 0.154 nan 8.210 nan 0.000 0.484 7 L N 7.027 128.169 121.223 -0.135 0.000 2.282 7 L HA 0.390 4.809 4.340 0.133 0.000 0.287 7 L C 0.756 177.550 176.870 -0.127 0.000 1.075 7 L CA 0.105 54.876 54.840 -0.116 0.000 0.839 7 L CB 0.868 42.861 42.059 -0.109 0.000 1.219 7 L HN 0.753 nan 8.230 nan 0.000 0.434 8 A N 2.747 125.502 122.820 -0.107 0.000 2.594 8 A HA 0.589 4.989 4.320 0.133 0.000 0.292 8 A C 0.537 178.062 177.584 -0.099 0.000 1.026 8 A CA -0.051 51.895 52.037 -0.152 0.000 0.983 8 A CB 0.213 19.122 19.000 -0.152 0.000 1.233 8 A HN 0.663 nan 8.150 nan 0.000 0.519 22 K N 0.474 120.760 120.400 -0.189 0.000 2.280 22 K HA -0.152 4.247 4.320 0.133 0.000 0.202 22 K C 1.835 178.315 176.600 -0.201 0.000 1.047 22 K CA 1.460 57.657 56.287 -0.150 0.000 0.942 22 K CB 0.173 32.609 32.500 -0.107 0.000 0.739 22 K HN 0.565 nan 8.250 nan 0.000 0.457 23 Q N -0.012 119.575 119.800 -0.355 0.000 2.291 23 Q HA -0.163 4.257 4.340 0.133 0.000 0.206 23 Q C 0.966 176.720 176.000 -0.411 0.000 0.976 23 Q CA 1.463 57.004 55.803 -0.437 0.000 0.875 23 Q CB -0.175 28.199 28.738 -0.606 0.000 0.927 23 Q HN 0.315 nan 8.270 nan 0.000 0.450 24 F N 0.342 120.227 119.950 -0.108 0.000 2.765 24 F HA 0.255 4.826 4.527 0.073 0.000 0.302 24 F C 0.617 176.421 175.800 0.006 0.000 1.111 24 F CA -0.671 57.314 58.000 -0.025 0.000 1.359 24 F CB 0.083 39.045 39.000 -0.064 0.000 1.097 24 F HN -0.022 nan 8.300 nan 0.000 0.577 25 L N 0.637 121.913 121.223 0.087 0.000 2.395 25 L HA 0.149 4.569 4.340 0.133 0.000 0.269 25 L C 0.623 177.521 176.870 0.046 0.000 1.133 25 L CA -0.631 54.247 54.840 0.063 0.000 0.812 25 L CB 0.394 42.461 42.059 0.015 0.000 1.125 25 L HN 0.103 nan 8.230 nan 0.000 0.452 26 E N 2.436 122.669 120.200 0.055 0.000 2.344 26 E HA 0.261 4.691 4.350 0.133 0.000 0.270 26 E C -1.339 175.287 176.600 0.043 0.000 1.021 26 E CA -0.531 55.897 56.400 0.047 0.000 0.887 26 E CB 0.776 30.511 29.700 0.059 0.000 0.997 26 E HN 0.396 nan 8.360 nan 0.000 0.429 27 L N 6.151 127.416 121.223 0.071 0.000 2.319 27 L HA 0.482 4.901 4.340 0.133 0.000 0.281 27 L C 0.531 177.485 176.870 0.139 0.000 1.005 27 L CA 1.035 55.891 54.840 0.026 0.000 0.828 27 L CB 1.058 43.004 42.059 -0.189 0.000 1.227 27 L HN 0.875 nan 8.230 nan 0.000 0.415 28 G N 4.039 112.891 108.800 0.087 0.000 2.889 28 G HA2 -0.304 3.736 3.960 0.133 0.000 0.308 28 G HA3 -0.304 3.736 3.960 0.133 0.000 0.308 28 G C 0.476 175.439 174.900 0.105 0.000 1.248 28 G CA 0.520 45.685 45.100 0.108 0.000 0.982 28 G HN 0.605 nan 8.290 nan 0.000 0.571 29 D N 1.288 121.757 120.400 0.115 0.000 2.556 29 D HA 0.302 5.022 4.640 0.133 0.000 0.237 29 D C 0.843 177.160 176.300 0.027 0.000 1.296 29 D CA 0.104 54.156 54.000 0.086 0.000 0.807 29 D CB 1.089 41.946 40.800 0.096 0.000 1.084 29 D HN 0.382 nan 8.370 nan 0.000 0.510 30 R N 0.768 121.223 120.500 -0.075 0.000 2.698 30 R HA 0.390 4.810 4.340 0.133 0.000 0.275 30 R C -2.839 173.300 176.300 -0.269 0.000 1.001 30 R CA -1.649 54.185 56.100 -0.443 0.000 0.896 30 R CB 2.554 32.460 30.300 -0.657 0.000 1.218 30 R HN -0.217 nan 8.270 nan 0.000 0.462 31 P HA 0.057 nan 4.420 nan 0.000 0.267 31 P C 0.534 177.833 177.300 -0.002 0.000 1.200 31 P CA 0.158 63.194 63.100 -0.106 0.000 0.772 31 P CB 0.519 32.180 31.700 -0.065 0.000 0.855 32 I N 1.830 122.418 120.570 0.030 0.000 2.185 32 I HA -0.297 3.953 4.170 0.133 0.000 0.246 32 I C 2.152 178.248 176.117 -0.035 0.000 1.088 32 I CA 1.522 62.823 61.300 0.002 0.000 1.347 32 I CB -0.508 37.422 38.000 -0.116 0.000 1.041 32 I HN 0.368 nan 8.210 nan 0.000 0.415 33 L N 0.643 121.808 121.223 -0.097 0.000 2.081 33 L HA -0.236 4.184 4.340 0.133 0.000 0.212 33 L C 2.294 179.132 176.870 -0.054 0.000 1.080 33 L CA 1.929 56.708 54.840 -0.102 0.000 0.754 33 L CB -0.497 41.488 42.059 -0.122 0.000 0.893 33 L HN 0.122 nan 8.230 nan 0.000 0.433 34 I N -0.792 119.728 120.570 -0.084 0.000 2.202 34 I HA -0.268 3.981 4.170 0.133 0.000 0.242 34 I C 2.605 178.638 176.117 -0.140 0.000 1.091 34 I CA 1.297 62.517 61.300 -0.133 0.000 1.368 34 I CB -1.603 36.231 38.000 -0.276 0.000 1.058 34 I HN 0.413 nan 8.210 nan 0.000 0.410 35 H N 0.587 119.578 119.070 -0.131 0.000 2.353 35 H HA -0.144 4.482 4.556 0.116 0.000 0.298 35 H C 2.209 177.477 175.328 -0.100 0.000 1.103 35 H CA 2.196 58.165 56.048 -0.132 0.000 1.293 35 H CB -0.374 29.270 29.762 -0.197 0.000 1.372 35 H HN 0.315 nan 8.280 nan 0.000 0.501 36 T N 1.163 115.750 114.554 0.055 0.000 2.737 36 T HA -0.058 4.371 4.350 0.133 0.000 0.265 36 T C 2.405 177.201 174.700 0.160 0.000 1.038 36 T CA 0.920 63.076 62.100 0.094 0.000 1.144 36 T CB -0.251 68.668 68.868 0.085 0.000 0.866 36 T HN 0.209 nan 8.240 nan 0.000 0.434 37 I N 1.026 121.639 120.570 0.073 0.000 2.208 37 I HA -0.184 4.066 4.170 0.133 0.000 0.245 37 I C 2.658 178.794 176.117 0.032 0.000 1.097 37 I CA 1.369 62.704 61.300 0.057 0.000 1.363 37 I CB -0.420 37.573 38.000 -0.010 0.000 1.051 37 I HN 0.319 nan 8.210 nan 0.000 0.413 38 E N 0.823 120.997 120.200 -0.043 0.000 2.114 38 E HA -0.258 4.172 4.350 0.133 0.000 0.199 38 E C 2.033 178.569 176.600 -0.106 0.000 1.008 38 E CA 1.190 57.519 56.400 -0.120 0.000 0.810 38 E CB 0.023 29.660 29.700 -0.104 0.000 0.739 38 E HN 0.308 nan 8.360 nan 0.000 0.456 39 K N -0.238 120.126 120.400 -0.060 0.000 2.280 39 K HA -0.116 4.284 4.320 0.133 0.000 0.202 39 K C 1.678 178.108 176.600 -0.283 0.000 1.047 39 K CA 1.004 57.189 56.287 -0.170 0.000 0.942 39 K CB -0.161 32.204 32.500 -0.225 0.000 0.739 39 K HN 0.202 nan 8.250 nan 0.000 0.457 40 F N 0.077 119.939 119.950 -0.146 0.000 2.582 40 F HA -0.073 4.531 4.527 0.129 0.000 0.290 40 F C 2.107 177.817 175.800 -0.150 0.000 1.115 40 F CA 0.133 58.050 58.000 -0.139 0.000 1.445 40 F CB -0.317 38.611 39.000 -0.119 0.000 1.126 40 F HN -0.220 nan 8.300 nan 0.000 0.574 41 V N -1.232 118.647 119.914 -0.057 0.000 2.594 41 V HA -0.215 3.984 4.120 0.133 0.000 0.253 41 V C 1.816 177.828 176.094 -0.136 0.000 1.069 41 V CA 1.689 63.867 62.300 -0.203 0.000 1.082 41 V CB -0.832 30.566 31.823 -0.708 0.000 0.680 41 V HN 0.404 nan 8.190 nan 0.000 0.469 42 L N 0.055 121.203 121.223 -0.125 0.000 2.313 42 L HA 0.150 4.569 4.340 0.133 0.000 0.214 42 L C 1.378 178.221 176.870 -0.045 0.000 1.119 42 L CA 0.515 55.318 54.840 -0.062 0.000 0.809 42 L CB -0.257 41.761 42.059 -0.069 0.000 0.933 42 L HN 0.404 nan 8.230 nan 0.000 0.449 43 E N 1.922 122.085 120.200 -0.062 0.000 2.292 43 E HA -0.024 4.405 4.350 0.133 0.000 0.265 43 E C -1.535 175.047 176.600 -0.030 0.000 1.093 43 E CA -1.789 54.576 56.400 -0.058 0.000 0.922 43 E CB 0.655 30.309 29.700 -0.076 0.000 1.001 43 E HN 0.019 nan 8.360 nan 0.000 0.444 44 P HA -0.147 nan 4.420 nan 0.000 0.222 44 P C 0.620 177.898 177.300 -0.037 0.000 1.147 44 P CA 0.991 64.078 63.100 -0.023 0.000 0.790 44 P CB 0.194 31.881 31.700 -0.022 0.000 0.780 45 S N -1.529 114.142 115.700 -0.048 0.000 2.593 45 S HA 0.113 4.663 4.470 0.133 0.000 0.217 45 S C 0.852 175.400 174.600 -0.088 0.000 0.966 45 S CA -0.348 57.809 58.200 -0.070 0.000 0.914 45 S CB -0.856 62.302 63.200 -0.070 0.000 0.776 45 S HN 0.027 nan 8.310 nan 0.000 0.523 46 I N 2.185 122.718 120.570 -0.062 0.000 2.342 46 I HA 0.287 4.536 4.170 0.133 0.000 0.291 46 I C 1.452 177.503 176.117 -0.111 0.000 1.010 46 I CA -0.409 60.845 61.300 -0.077 0.000 1.308 46 I CB 1.613 39.621 38.000 0.014 0.000 1.400 46 I HN 0.137 nan 8.210 nan 0.000 0.488 47 E N 5.923 125.983 120.200 -0.233 0.000 2.016 47 E HA 0.014 4.444 4.350 0.133 0.000 0.190 47 E C -0.025 176.512 176.600 -0.105 0.000 0.985 47 E CA 1.646 57.921 56.400 -0.208 0.000 0.802 47 E CB 0.435 29.884 29.700 -0.418 0.000 0.762 47 E HN 0.276 nan 8.360 nan 0.000 0.448 48 K N -0.243 120.136 120.400 -0.036 0.000 2.443 48 K HA 0.416 4.815 4.320 0.133 0.000 0.251 48 K C -0.858 175.768 176.600 0.042 0.000 0.972 48 K CA -0.734 55.556 56.287 0.006 0.000 0.833 48 K CB 1.855 34.322 32.500 -0.055 0.000 1.317 48 K HN 0.054 nan 8.250 nan 0.000 0.441 49 I N 1.843 122.397 120.570 -0.027 0.000 2.354 49 I HA 0.216 4.466 4.170 0.133 0.000 0.286 49 I C -0.507 175.558 176.117 -0.088 0.000 1.007 49 I CA -0.936 60.316 61.300 -0.080 0.000 1.167 49 I CB 1.515 39.462 38.000 -0.088 0.000 1.320 49 I HN -0.001 nan 8.210 nan 0.000 0.458 50 V N 7.412 127.262 119.914 -0.105 0.000 2.347 50 V HA 0.361 4.560 4.120 0.133 0.000 0.280 50 V C 0.013 176.042 176.094 -0.108 0.000 1.021 50 V CA -0.694 61.548 62.300 -0.098 0.000 0.847 50 V CB 1.629 33.387 31.823 -0.109 0.000 0.990 50 V HN 0.372 nan 8.190 nan 0.000 0.444 51 V N 3.756 123.627 119.914 -0.071 0.000 2.384 51 V HA 0.641 4.841 4.120 0.133 0.000 0.287 51 V C 0.808 176.889 176.094 -0.022 0.000 1.020 51 V CA -0.461 61.805 62.300 -0.057 0.000 0.850 51 V CB 1.580 33.388 31.823 -0.025 0.000 0.987 51 V HN 0.920 nan 8.190 nan 0.000 0.436 52 G N 3.849 112.628 108.800 -0.034 0.000 2.327 52 G HA2 0.553 4.593 3.960 0.133 0.000 0.302 52 G HA3 0.553 4.593 3.960 0.133 0.000 0.302 52 G C -0.725 174.195 174.900 0.033 0.000 1.113 52 G CA -0.189 44.907 45.100 -0.006 0.000 0.921 52 G HN 0.531 nan 8.290 nan 0.000 0.425 53 V N 2.991 122.963 119.914 0.096 0.000 2.864 53 V HA 0.313 4.513 4.120 0.133 0.000 0.314 53 V C 0.170 176.404 176.094 0.234 0.000 1.073 53 V CA -1.197 61.219 62.300 0.193 0.000 0.956 53 V CB 1.871 33.875 31.823 0.303 0.000 1.023 53 V HN 0.841 nan 8.190 nan 0.000 0.435 54 H N 1.985 121.175 119.070 0.199 0.000 3.064 54 H HA -0.022 4.617 4.556 0.137 0.000 0.329 54 H C 1.422 176.903 175.328 0.255 0.000 1.020 54 H CA 1.033 57.216 56.048 0.225 0.000 1.402 54 H CB 1.358 31.293 29.762 0.288 0.000 1.379 54 H HN 0.829 nan 8.280 nan 0.000 0.594 55 G N 4.405 113.229 108.800 0.039 0.000 2.503 55 G HA2 -0.293 3.747 3.960 0.133 0.000 0.221 55 G HA3 -0.293 3.747 3.960 0.133 0.000 0.221 55 G C 1.211 176.258 174.900 0.246 0.000 1.131 55 G CA 0.821 45.985 45.100 0.106 0.000 0.756 55 G HN 0.658 nan 8.290 nan 0.000 0.572 56 D N -0.645 120.064 120.400 0.516 0.000 2.312 56 D HA -0.023 4.697 4.640 0.133 0.000 0.211 56 D C 1.323 177.580 176.300 -0.071 0.000 0.964 56 D CA 0.486 54.594 54.000 0.180 0.000 0.877 56 D CB -0.091 40.758 40.800 0.081 0.000 0.924 56 D HN 0.639 nan 8.370 nan 0.000 0.515 57 W N -0.015 121.377 121.300 0.153 0.000 3.005 57 W HA 0.183 4.908 4.660 0.109 0.000 0.374 57 W C 1.795 178.374 176.519 0.101 0.000 1.076 57 W CA -0.263 57.110 57.345 0.047 0.000 1.794 57 W CB -0.155 29.325 29.460 0.034 0.000 1.113 57 W HN -0.266 nan 8.180 nan 0.000 0.584 58 V N 0.744 120.820 119.914 0.269 0.000 2.255 58 V HA -0.357 3.843 4.120 0.133 0.000 0.247 58 V C 2.474 178.647 176.094 0.131 0.000 1.051 58 V CA 2.765 65.179 62.300 0.190 0.000 1.018 58 V CB -1.162 30.739 31.823 0.130 0.000 0.641 58 V HN 0.324 nan 8.190 nan 0.000 0.445 59 S N -0.566 115.183 115.700 0.082 0.000 2.402 59 S HA -0.290 4.259 4.470 0.133 0.000 0.229 59 S C 1.931 176.562 174.600 0.051 0.000 1.021 59 S CA 1.778 60.006 58.200 0.046 0.000 0.974 59 S CB -0.695 62.512 63.200 0.012 0.000 0.800 59 S HN 0.792 nan 8.310 nan 0.000 0.484 60 H N 2.242 121.296 119.070 -0.027 0.000 2.321 60 H HA 0.174 4.788 4.556 0.095 0.000 0.300 60 H C 2.254 177.600 175.328 0.030 0.000 1.087 60 H CA 1.787 57.809 56.048 -0.043 0.000 1.319 60 H CB -0.874 28.814 29.762 -0.123 0.000 1.379 60 H HN 0.448 nan 8.280 nan 0.000 0.501 61 A N 0.754 123.621 122.820 0.078 0.000 1.948 61 A HA -0.238 4.162 4.320 0.133 0.000 0.220 61 A C 2.233 179.849 177.584 0.054 0.000 1.177 61 A CA 2.030 54.150 52.037 0.137 0.000 0.636 61 A CB -0.547 18.628 19.000 0.291 0.000 0.815 61 A HN 0.727 nan 8.150 nan 0.000 0.449 62 E N -0.337 119.888 120.200 0.041 0.000 2.106 62 E HA -0.174 4.256 4.350 0.133 0.000 0.192 62 E C 1.479 178.077 176.600 -0.004 0.000 0.984 62 E CA 1.025 57.441 56.400 0.026 0.000 0.806 62 E CB -0.221 29.496 29.700 0.028 0.000 0.750 62 E HN 0.542 nan 8.360 nan 0.000 0.458 63 D N 0.695 121.068 120.400 -0.045 0.000 2.104 63 D HA -0.154 4.565 4.640 0.133 0.000 0.194 63 D C 1.866 178.137 176.300 -0.049 0.000 0.994 63 D CA 0.777 54.739 54.000 -0.064 0.000 0.830 63 D CB -0.178 40.564 40.800 -0.097 0.000 0.959 63 D HN 0.044 nan 8.370 nan 0.000 0.452 64 L N 0.480 121.666 121.223 -0.062 0.000 2.042 64 L HA -0.130 4.290 4.340 0.133 0.000 0.210 64 L C 2.518 179.488 176.870 0.168 0.000 1.076 64 L CA 0.954 55.855 54.840 0.102 0.000 0.749 64 L CB -0.948 41.156 42.059 0.075 0.000 0.893 64 L HN -0.036 nan 8.230 nan 0.000 0.432 65 V N -0.383 119.588 119.914 0.094 0.000 2.295 65 V HA -0.292 3.908 4.120 0.133 0.000 0.246 65 V C 2.241 178.375 176.094 0.067 0.000 1.049 65 V CA 1.794 64.150 62.300 0.094 0.000 1.024 65 V CB -0.579 31.286 31.823 0.070 0.000 0.648 65 V HN 0.377 nan 8.190 nan 0.000 0.447 66 D N -0.244 120.171 120.400 0.026 0.000 2.123 66 D HA -0.192 4.528 4.640 0.133 0.000 0.196 66 D C 2.178 178.454 176.300 -0.040 0.000 0.992 66 D CA 1.546 55.543 54.000 -0.005 0.000 0.833 66 D CB -0.149 40.639 40.800 -0.020 0.000 0.954 66 D HN 0.429 nan 8.370 nan 0.000 0.455 67 K N -0.907 119.446 120.400 -0.077 0.000 2.044 67 K HA -0.077 4.322 4.320 0.133 0.000 0.204 67 K C 1.694 178.097 176.600 -0.328 0.000 1.049 67 K CA 0.784 56.923 56.287 -0.245 0.000 0.945 67 K CB 0.063 32.335 32.500 -0.379 0.000 0.724 67 K HN 0.170 nan 8.250 nan 0.000 0.440 68 Y N -0.458 119.843 120.300 0.002 0.000 2.507 68 Y HA 0.215 4.845 4.550 0.133 0.000 0.263 68 Y C 0.709 176.630 175.900 0.036 0.000 1.093 68 Y CA 0.121 58.223 58.100 0.004 0.000 1.285 68 Y CB 0.840 39.289 38.460 -0.018 0.000 1.115 68 Y HN -0.101 nan 8.280 nan 0.000 0.533 69 L N 1.227 122.560 121.223 0.182 0.000 3.025 69 L HA 0.246 4.666 4.340 0.133 0.000 0.307 69 L C -1.877 175.094 176.870 0.169 0.000 1.303 69 L CA -0.894 54.083 54.840 0.228 0.000 0.817 69 L CB 0.955 43.151 42.059 0.228 0.000 1.227 69 L HN -0.095 nan 8.230 nan 0.000 0.571 70 P HA -0.180 nan 4.420 nan 0.000 0.220 70 P C 1.598 178.872 177.300 -0.044 0.000 1.148 70 P CA 0.824 63.928 63.100 0.008 0.000 0.803 70 P CB 0.632 32.319 31.700 -0.023 0.000 0.782 71 L N -1.633 119.516 121.223 -0.122 0.000 2.376 71 L HA -0.039 4.381 4.340 0.133 0.000 0.219 71 L C 1.493 178.069 176.870 -0.489 0.000 1.133 71 L CA 1.537 56.165 54.840 -0.355 0.000 0.816 71 L CB -1.262 40.467 42.059 -0.549 0.000 0.933 71 L HN -0.068 nan 8.230 nan 0.000 0.449 72 Y N -2.728 117.574 120.300 0.004 0.000 2.584 72 Y HA 0.177 4.806 4.550 0.132 0.000 0.254 72 Y C 1.941 177.840 175.900 -0.001 0.000 1.177 72 Y CA -0.550 57.552 58.100 0.003 0.000 1.216 72 Y CB -0.139 38.326 38.460 0.009 0.000 1.172 72 Y HN -0.118 nan 8.280 nan 0.000 0.529 73 K N 1.111 121.563 120.400 0.087 0.000 2.077 73 K HA -0.257 4.143 4.320 0.133 0.000 0.213 73 K C 1.207 177.831 176.600 0.040 0.000 1.051 73 K CA 1.944 58.264 56.287 0.055 0.000 0.929 73 K CB -0.016 32.498 32.500 0.022 0.000 0.715 73 K HN 0.437 nan 8.250 nan 0.000 0.451 74 E N -0.289 119.928 120.200 0.028 0.000 2.358 74 E HA -0.046 4.383 4.350 0.133 0.000 0.195 74 E C 1.717 178.319 176.600 0.004 0.000 1.010 74 E CA 0.418 56.828 56.400 0.016 0.000 0.856 74 E CB 0.187 29.896 29.700 0.015 0.000 0.795 74 E HN 0.146 nan 8.360 nan 0.000 0.504 75 R N -0.152 120.370 120.500 0.036 0.000 2.275 75 R HA 0.164 4.583 4.340 0.133 0.000 0.199 75 R C 0.241 176.536 176.300 -0.008 0.000 0.989 75 R CA 0.361 56.476 56.100 0.024 0.000 1.016 75 R CB 0.221 30.584 30.300 0.104 0.000 0.918 75 R HN 0.193 nan 8.270 nan 0.000 0.473 76 I N 1.422 121.995 120.570 0.006 0.000 2.404 76 I HA 0.334 4.584 4.170 0.133 0.000 0.293 76 I C -0.252 175.851 176.117 -0.023 0.000 0.992 76 I CA -0.629 60.667 61.300 -0.007 0.000 1.149 76 I CB 1.974 39.989 38.000 0.024 0.000 1.315 76 I HN -0.238 nan 8.210 nan 0.000 0.446 77 I N 6.694 127.240 120.570 -0.041 0.000 2.382 77 I HA 0.339 4.588 4.170 0.133 0.000 0.286 77 I C -0.430 175.678 176.117 -0.015 0.000 1.002 77 I CA -0.658 60.622 61.300 -0.033 0.000 1.135 77 I CB 1.325 39.288 38.000 -0.062 0.000 1.288 77 I HN 0.288 nan 8.210 nan 0.000 0.448 78 I N 5.003 125.580 120.570 0.011 0.000 2.371 78 I HA 0.321 4.571 4.170 0.133 0.000 0.290 78 I C 0.435 176.571 176.117 0.031 0.000 1.028 78 I CA 0.216 61.536 61.300 0.032 0.000 1.345 78 I CB 0.981 39.018 38.000 0.062 0.000 1.407 78 I HN 0.513 nan 8.210 nan 0.000 0.501 79 T N 5.677 120.249 114.554 0.030 0.000 2.896 79 T HA 0.266 4.695 4.350 0.133 0.000 0.297 79 T C -0.382 174.342 174.700 0.041 0.000 1.108 79 T CA -0.791 61.325 62.100 0.027 0.000 1.004 79 T CB 1.778 70.648 68.868 0.004 0.000 1.159 79 T HN 0.611 nan 8.240 nan 0.000 0.499 80 K N 1.934 122.356 120.400 0.037 0.000 2.412 80 K HA 0.428 4.827 4.320 0.133 0.000 0.284 80 K C 0.782 177.393 176.600 0.019 0.000 1.046 80 K CA -0.196 56.112 56.287 0.035 0.000 0.999 80 K CB -0.062 32.449 32.500 0.018 0.000 0.941 80 K HN 0.691 nan 8.250 nan 0.000 0.474 81 G N 2.410 111.225 108.800 0.025 0.000 2.553 81 G HA2 0.439 4.479 3.960 0.133 0.000 0.278 81 G HA3 0.439 4.479 3.960 0.133 0.000 0.278 81 G C -0.115 174.782 174.900 -0.006 0.000 1.349 81 G CA -0.407 44.699 45.100 0.010 0.000 1.037 81 G HN 0.745 nan 8.290 nan 0.000 0.508 82 G N -2.820 105.981 108.800 0.002 0.000 3.108 82 G HA2 0.559 4.599 3.960 0.133 0.000 0.268 82 G HA3 0.559 4.599 3.960 0.133 0.000 0.268 82 G C 0.841 175.751 174.900 0.017 0.000 1.361 82 G CA 0.477 45.582 45.100 0.008 0.000 1.047 82 G HN 1.023 nan 8.290 nan 0.000 0.540 83 A N -1.074 121.764 122.820 0.030 0.000 2.119 83 A HA 0.290 4.690 4.320 0.133 0.000 0.217 83 A C 0.800 178.415 177.584 0.051 0.000 1.153 83 A CA 1.954 54.017 52.037 0.043 0.000 0.692 83 A CB -0.557 18.470 19.000 0.044 0.000 0.799 83 A HN 0.786 nan 8.150 nan 0.000 0.458 84 D N -3.677 116.756 120.400 0.054 0.000 2.579 84 D HA 0.336 5.055 4.640 0.133 0.000 0.257 84 D C 0.840 177.164 176.300 0.040 0.000 1.176 84 D CA -0.467 53.564 54.000 0.053 0.000 0.914 84 D CB 0.356 41.199 40.800 0.072 0.000 1.431 84 D HN 0.087 nan 8.370 nan 0.000 0.454 85 R N 0.291 120.810 120.500 0.032 0.000 2.091 85 R HA -0.146 4.274 4.340 0.133 0.000 0.238 85 R C 0.821 177.122 176.300 0.002 0.000 1.136 85 R CA 1.042 57.149 56.100 0.010 0.000 0.959 85 R CB -0.799 29.507 30.300 0.010 0.000 0.856 85 R HN 0.272 nan 8.270 nan 0.000 0.437 86 N N 0.305 119.028 118.700 0.040 0.000 2.244 86 N HA -0.072 4.748 4.740 0.133 0.000 0.183 86 N C 1.512 176.946 175.510 -0.127 0.000 1.016 86 N CA 1.805 54.856 53.050 0.001 0.000 0.866 86 N CB -0.338 38.191 38.487 0.069 0.000 0.980 86 N HN 0.339 nan 8.380 nan 0.000 0.430 87 T N 0.059 114.614 114.554 0.003 0.000 2.867 87 T HA -0.016 4.414 4.350 0.133 0.000 0.268 87 T C 2.098 176.798 174.700 -0.001 0.000 1.057 87 T CA 0.972 63.100 62.100 0.047 0.000 1.136 87 T CB -0.125 68.808 68.868 0.108 0.000 0.874 87 T HN 0.161 nan 8.240 nan 0.000 0.466 88 S N 1.109 116.796 115.700 -0.021 0.000 2.368 88 S HA 0.048 4.598 4.470 0.133 0.000 0.224 88 S C 2.038 176.585 174.600 -0.088 0.000 1.029 88 S CA 0.715 58.891 58.200 -0.040 0.000 0.988 88 S CB -0.368 62.810 63.200 -0.037 0.000 0.838 88 S HN 0.420 nan 8.310 nan 0.000 0.462 89 I N 1.796 122.274 120.570 -0.154 0.000 2.163 89 I HA -0.257 3.992 4.170 0.133 0.000 0.243 89 I C 2.559 178.533 176.117 -0.238 0.000 1.085 89 I CA 1.367 62.490 61.300 -0.295 0.000 1.347 89 I CB -0.349 37.288 38.000 -0.604 0.000 1.044 89 I HN 0.268 nan 8.210 nan 0.000 0.408 90 K N 1.125 121.460 120.400 -0.108 0.000 2.032 90 K HA -0.252 4.148 4.320 0.133 0.000 0.209 90 K C 1.915 178.533 176.600 0.031 0.000 1.048 90 K CA 2.077 58.406 56.287 0.069 0.000 0.927 90 K CB -0.136 32.448 32.500 0.141 0.000 0.712 90 K HN 0.235 nan 8.250 nan 0.000 0.441 91 N N 1.051 119.754 118.700 0.004 0.000 2.120 91 N HA -0.130 4.690 4.740 0.133 0.000 0.188 91 N C 1.860 177.356 175.510 -0.023 0.000 1.024 91 N CA 1.331 54.382 53.050 0.003 0.000 0.852 91 N CB -0.229 38.258 38.487 0.001 0.000 1.003 91 N HN 0.258 nan 8.380 nan 0.000 0.424 92 I N 0.589 121.126 120.570 -0.055 0.000 2.163 92 I HA -0.241 4.009 4.170 0.133 0.000 0.243 92 I C 1.600 177.664 176.117 -0.088 0.000 1.085 92 I CA 0.730 61.981 61.300 -0.082 0.000 1.347 92 I CB -0.177 37.755 38.000 -0.114 0.000 1.044 92 I HN 0.066 nan 8.210 nan 0.000 0.408 93 I N 0.662 121.193 120.570 -0.065 0.000 2.226 93 I HA -0.256 3.993 4.170 0.133 0.000 0.245 93 I C 2.446 178.548 176.117 -0.026 0.000 1.100 93 I CA 1.615 62.893 61.300 -0.036 0.000 1.374 93 I CB -1.435 36.595 38.000 0.050 0.000 1.057 93 I HN 0.337 nan 8.210 nan 0.000 0.413 94 E N 0.947 121.147 120.200 -0.000 0.000 2.077 94 E HA -0.183 4.247 4.350 0.133 0.000 0.193 94 E C 2.357 178.951 176.600 -0.010 0.000 0.989 94 E CA 1.441 57.847 56.400 0.009 0.000 0.800 94 E CB -0.150 29.566 29.700 0.026 0.000 0.746 94 E HN 0.499 nan 8.360 nan 0.000 0.452 95 A N 1.180 123.985 122.820 -0.025 0.000 1.902 95 A HA -0.181 4.218 4.320 0.133 0.000 0.217 95 A C 2.177 179.735 177.584 -0.043 0.000 1.181 95 A CA 1.092 53.114 52.037 -0.025 0.000 0.623 95 A CB -0.609 18.370 19.000 -0.035 0.000 0.818 95 A HN 0.143 nan 8.150 nan 0.000 0.443 96 I N -0.316 120.174 120.570 -0.133 0.000 2.163 96 I HA -0.276 3.974 4.170 0.133 0.000 0.243 96 I C 2.304 178.353 176.117 -0.113 0.000 1.085 96 I CA 1.967 63.106 61.300 -0.268 0.000 1.347 96 I CB -0.401 37.279 38.000 -0.533 0.000 1.044 96 I HN 0.346 nan 8.210 nan 0.000 0.408 97 D N 0.755 121.115 120.400 -0.065 0.000 2.178 97 D HA -0.158 4.562 4.640 0.133 0.000 0.201 97 D C 2.101 178.401 176.300 0.001 0.000 0.980 97 D CA 1.416 55.407 54.000 -0.016 0.000 0.842 97 D CB 0.096 40.899 40.800 0.005 0.000 0.948 97 D HN 0.324 nan 8.370 nan 0.000 0.472 98 A N -0.873 121.956 122.820 0.016 0.000 1.968 98 A HA -0.120 4.279 4.320 0.133 0.000 0.217 98 A C 2.117 179.733 177.584 0.053 0.000 1.169 98 A CA 1.235 53.289 52.037 0.029 0.000 0.638 98 A CB -1.029 17.992 19.000 0.035 0.000 0.812 98 A HN 0.478 nan 8.150 nan 0.000 0.446 99 Y N 0.016 120.298 120.300 -0.030 0.000 2.089 99 Y HA 0.079 4.710 4.550 0.135 0.000 0.282 99 Y C 0.889 176.805 175.900 0.026 0.000 1.139 99 Y CA 1.912 60.010 58.100 -0.002 0.000 1.123 99 Y CB -0.066 38.389 38.460 -0.009 0.000 0.980 99 Y HN 0.238 nan 8.280 nan 0.000 0.493 100 R N 0.400 120.741 120.500 -0.265 0.000 2.510 100 R HA 0.383 4.803 4.340 0.133 0.000 0.287 100 R C -3.110 173.154 176.300 -0.059 0.000 1.084 100 R CA -2.596 53.344 56.100 -0.266 0.000 0.934 100 R CB 1.348 31.455 30.300 -0.323 0.000 1.201 100 R HN -0.103 nan 8.270 nan 0.000 0.431 101 P HA -0.057 nan 4.420 nan 0.000 0.260 101 P C -0.397 176.923 177.300 0.034 0.000 1.172 101 P CA 0.284 63.383 63.100 -0.001 0.000 0.760 101 P CB 0.392 32.090 31.700 -0.004 0.000 0.773 102 L N 2.618 123.870 121.223 0.048 0.000 2.483 102 L HA 0.172 4.591 4.340 0.133 0.000 0.276 102 L C 1.410 178.329 176.870 0.081 0.000 1.213 102 L CA 0.448 55.337 54.840 0.082 0.000 0.843 102 L CB 0.020 42.127 42.059 0.080 0.000 1.107 102 L HN 0.451 nan 8.230 nan 0.000 0.487 103 T N -1.312 113.304 114.554 0.104 0.000 2.949 103 T HA 0.430 4.859 4.350 0.133 0.000 0.287 103 T C -2.063 172.693 174.700 0.094 0.000 1.034 103 T CA -1.880 60.272 62.100 0.087 0.000 1.018 103 T CB 1.713 70.634 68.868 0.088 0.000 1.135 103 T HN 0.289 nan 8.240 nan 0.000 0.532 104 P HA 0.043 nan 4.420 nan 0.000 0.222 104 P C 1.053 178.392 177.300 0.066 0.000 1.147 104 P CA 0.708 63.851 63.100 0.071 0.000 0.790 104 P CB 0.155 31.886 31.700 0.051 0.000 0.780 105 E N -0.977 119.254 120.200 0.052 0.000 2.452 105 E HA 0.035 4.465 4.350 0.133 0.000 0.197 105 E C 0.004 176.605 176.600 0.002 0.000 1.022 105 E CA 0.317 56.701 56.400 -0.027 0.000 0.890 105 E CB -0.359 29.292 29.700 -0.082 0.000 0.918 105 E HN 0.322 nan 8.360 nan 0.000 0.496 106 D N 0.954 121.439 120.400 0.142 0.000 2.458 106 D HA 0.103 4.822 4.640 0.133 0.000 0.243 106 D C 0.294 176.726 176.300 0.218 0.000 1.146 106 D CA 0.510 54.654 54.000 0.241 0.000 0.877 106 D CB 0.979 41.960 40.800 0.302 0.000 1.176 106 D HN 0.011 nan 8.370 nan 0.000 0.461 107 I N 1.324 122.035 120.570 0.235 0.000 2.603 107 I HA 0.274 4.524 4.170 0.133 0.000 0.300 107 I C -0.323 175.885 176.117 0.151 0.000 1.017 107 I CA -1.047 60.344 61.300 0.153 0.000 1.098 107 I CB 2.392 40.452 38.000 0.099 0.000 1.279 107 I HN -0.010 nan 8.210 nan 0.000 0.437 108 V N 7.038 126.957 119.914 0.009 0.000 2.448 108 V HA 0.425 4.624 4.120 0.133 0.000 0.295 108 V C -0.608 175.314 176.094 -0.287 0.000 1.025 108 V CA -0.476 61.774 62.300 -0.083 0.000 0.859 108 V CB 2.017 33.776 31.823 -0.107 0.000 0.988 108 V HN 0.393 nan 8.190 nan 0.000 0.431 109 V N 6.871 126.683 119.914 -0.171 0.000 2.322 109 V HA 0.301 4.501 4.120 0.133 0.000 0.258 109 V C 0.702 176.679 176.094 -0.195 0.000 1.074 109 V CA 0.005 62.207 62.300 -0.162 0.000 0.909 109 V CB 0.945 32.789 31.823 0.035 0.000 1.090 109 V HN 1.026 nan 8.190 nan 0.000 0.486 110 T N 1.726 116.111 114.554 -0.281 0.000 2.889 110 T HA 0.611 5.041 4.350 0.133 0.000 0.291 110 T C -0.580 174.112 174.700 -0.012 0.000 0.995 110 T CA -0.399 61.584 62.100 -0.195 0.000 1.092 110 T CB 1.328 70.061 68.868 -0.225 0.000 0.954 110 T HN 0.756 nan 8.240 nan 0.000 0.506 111 H N 0.500 119.488 119.070 -0.136 0.000 3.086 111 H HA 0.328 4.963 4.556 0.132 0.000 0.353 111 H C -1.377 173.908 175.328 -0.072 0.000 1.134 111 H CA -0.610 55.407 56.048 -0.052 0.000 1.248 111 H CB 1.395 31.200 29.762 0.072 0.000 1.878 111 H HN 0.662 nan 8.280 nan 0.000 0.527 112 D N 2.064 122.122 120.400 -0.570 0.000 2.455 112 D HA -0.004 4.716 4.640 0.133 0.000 0.241 112 D C 1.113 177.199 176.300 -0.357 0.000 1.138 112 D CA 0.818 54.575 54.000 -0.405 0.000 0.877 112 D CB 1.305 41.885 40.800 -0.367 0.000 1.187 112 D HN 0.667 nan 8.370 nan 0.000 0.451 113 S N 0.868 116.435 115.700 -0.220 0.000 2.399 113 S HA -0.174 4.375 4.470 0.133 0.000 0.231 113 S C 1.630 176.123 174.600 -0.179 0.000 1.022 113 S CA 0.979 59.074 58.200 -0.176 0.000 0.983 113 S CB -0.394 62.675 63.200 -0.218 0.000 0.803 113 S HN 0.424 nan 8.310 nan 0.000 0.480 114 V N -1.492 118.301 119.914 -0.201 0.000 3.415 114 V HA 0.433 4.632 4.120 0.133 0.000 0.325 114 V C 0.617 176.622 176.094 -0.149 0.000 1.313 114 V CA -0.394 61.800 62.300 -0.176 0.000 1.228 114 V CB -1.181 30.546 31.823 -0.159 0.000 1.131 114 V HN 0.296 nan 8.190 nan 0.000 0.433 115 R N 1.936 122.342 120.500 -0.156 0.000 3.050 115 R HA 0.352 4.772 4.340 0.133 0.000 0.275 115 R C -1.897 174.419 176.300 0.027 0.000 1.373 115 R CA -1.491 54.575 56.100 -0.057 0.000 1.612 115 R CB 1.061 31.287 30.300 -0.124 0.000 1.218 115 R HN 0.359 nan 8.270 nan 0.000 0.621 116 P HA -0.065 nan 4.420 nan 0.000 0.237 116 P C 0.191 177.239 177.300 -0.420 0.000 1.178 116 P CA 0.754 63.632 63.100 -0.369 0.000 0.766 116 P CB 0.183 31.495 31.700 -0.645 0.000 0.876 117 F N -0.413 119.553 119.950 0.026 0.000 2.645 117 F HA 0.279 4.889 4.527 0.138 0.000 0.300 117 F C 1.432 177.218 175.800 -0.023 0.000 1.115 117 F CA -1.160 56.834 58.000 -0.009 0.000 1.355 117 F CB -0.613 38.377 39.000 -0.018 0.000 1.026 117 F HN -0.130 nan 8.300 nan 0.000 0.536 118 I N 1.459 122.074 120.570 0.076 0.000 2.813 118 I HA 0.062 4.311 4.170 0.133 0.000 0.287 118 I C 0.643 176.676 176.117 -0.140 0.000 1.196 118 I CA 0.248 61.499 61.300 -0.081 0.000 1.421 118 I CB 0.689 38.477 38.000 -0.353 0.000 1.365 118 I HN 0.238 nan 8.210 nan 0.000 0.591 119 T N 4.178 118.631 114.554 -0.168 0.000 2.942 119 T HA 0.373 4.803 4.350 0.133 0.000 0.289 119 T C 1.032 175.591 174.700 -0.236 0.000 1.044 119 T CA -0.911 61.095 62.100 -0.158 0.000 1.023 119 T CB 1.601 70.416 68.868 -0.089 0.000 1.123 119 T HN 0.608 nan 8.240 nan 0.000 0.512 120 L N 0.261 121.360 121.223 -0.206 0.000 2.131 120 L HA -0.052 4.368 4.340 0.133 0.000 0.210 120 L C 3.171 179.943 176.870 -0.162 0.000 1.092 120 L CA 0.951 55.665 54.840 -0.210 0.000 0.759 120 L CB -0.419 41.549 42.059 -0.152 0.000 0.903 120 L HN 0.697 nan 8.230 nan 0.000 0.435 121 R N 0.476 120.902 120.500 -0.123 0.000 2.091 121 R HA -0.166 4.254 4.340 0.133 0.000 0.238 121 R C 2.153 178.392 176.300 -0.102 0.000 1.136 121 R CA 1.816 57.861 56.100 -0.093 0.000 0.959 121 R CB -0.347 29.911 30.300 -0.069 0.000 0.856 121 R HN 0.350 nan 8.270 nan 0.000 0.437 122 M N -0.174 119.352 119.600 -0.125 0.000 2.086 122 M HA -0.160 4.400 4.480 0.133 0.000 0.261 122 M C 2.366 178.580 176.300 -0.143 0.000 1.067 122 M CA 1.603 56.828 55.300 -0.125 0.000 1.116 122 M CB -0.329 32.189 32.600 -0.135 0.000 1.348 122 M HN 0.059 nan 8.290 nan 0.000 0.407 123 I N -0.008 120.431 120.570 -0.218 0.000 2.163 123 I HA -0.349 3.901 4.170 0.133 0.000 0.243 123 I C 2.528 178.573 176.117 -0.121 0.000 1.085 123 I CA 1.618 62.789 61.300 -0.214 0.000 1.347 123 I CB -0.482 37.294 38.000 -0.373 0.000 1.044 123 I HN 0.381 nan 8.210 nan 0.000 0.408 124 Q N 0.280 120.011 119.800 -0.116 0.000 2.084 124 Q HA -0.224 4.196 4.340 0.133 0.000 0.202 124 Q C 1.883 177.852 176.000 -0.051 0.000 0.978 124 Q CA 1.636 57.395 55.803 -0.074 0.000 0.844 124 Q CB -0.123 28.571 28.738 -0.072 0.000 0.898 124 Q HN 0.456 nan 8.270 nan 0.000 0.426 125 D N 0.311 120.678 120.400 -0.056 0.000 2.123 125 D HA -0.153 4.566 4.640 0.133 0.000 0.196 125 D C 1.516 177.797 176.300 -0.031 0.000 0.992 125 D CA 0.875 54.852 54.000 -0.039 0.000 0.833 125 D CB -0.365 40.407 40.800 -0.046 0.000 0.954 125 D HN 0.217 nan 8.370 nan 0.000 0.455 126 N N 0.229 118.903 118.700 -0.044 0.000 2.069 126 N HA -0.117 4.703 4.740 0.133 0.000 0.191 126 N C 2.069 177.565 175.510 -0.023 0.000 1.031 126 N CA 0.738 53.764 53.050 -0.039 0.000 0.852 126 N CB -0.088 38.369 38.487 -0.050 0.000 1.018 126 N HN 0.224 nan 8.380 nan 0.000 0.423 127 I N 1.324 121.883 120.570 -0.018 0.000 2.226 127 I HA -0.278 3.972 4.170 0.133 0.000 0.245 127 I C 2.785 178.913 176.117 0.019 0.000 1.100 127 I CA 1.057 62.359 61.300 0.004 0.000 1.374 127 I CB -0.260 37.741 38.000 0.002 0.000 1.057 127 I HN 0.229 nan 8.210 nan 0.000 0.413 128 Q N 0.661 120.467 119.800 0.010 0.000 2.046 128 Q HA -0.219 4.201 4.340 0.133 0.000 0.200 128 Q C 2.332 178.353 176.000 0.035 0.000 0.975 128 Q CA 1.486 57.300 55.803 0.019 0.000 0.836 128 Q CB 0.046 28.789 28.738 0.008 0.000 0.896 128 Q HN 0.305 nan 8.270 nan 0.000 0.428 129 L N 0.816 122.069 121.223 0.050 0.000 2.079 129 L HA -0.135 4.285 4.340 0.133 0.000 0.210 129 L C 2.433 179.390 176.870 0.145 0.000 1.081 129 L CA 1.975 56.892 54.840 0.128 0.000 0.752 129 L CB -1.553 40.556 42.059 0.082 0.000 0.896 129 L HN 0.315 nan 8.230 nan 0.000 0.433 130 A N -1.352 121.505 122.820 0.062 0.000 2.076 130 A HA -0.237 4.163 4.320 0.133 0.000 0.220 130 A C 2.172 179.761 177.584 0.009 0.000 1.160 130 A CA 1.325 53.386 52.037 0.039 0.000 0.653 130 A CB -0.396 18.608 19.000 0.007 0.000 0.801 130 A HN 0.584 nan 8.150 nan 0.000 0.455 131 Q N -0.233 119.565 119.800 -0.004 0.000 2.119 131 Q HA -0.167 4.253 4.340 0.133 0.000 0.201 131 Q C 0.707 176.650 176.000 -0.095 0.000 0.972 131 Q CA 1.504 57.283 55.803 -0.040 0.000 0.847 131 Q CB -0.168 28.564 28.738 -0.010 0.000 0.903 131 Q HN 0.905 nan 8.270 nan 0.000 0.433 132 N N -0.837 117.755 118.700 -0.180 0.000 2.204 132 N HA 0.076 4.896 4.740 0.133 0.000 0.219 132 N C -0.464 174.663 175.510 -0.639 0.000 1.151 132 N CA 0.010 52.832 53.050 -0.379 0.000 0.867 132 N CB 0.524 38.754 38.487 -0.428 0.000 1.043 132 N HN 0.114 nan 8.380 nan 0.000 0.516 133 H N -0.625 118.444 119.070 -0.001 0.000 2.907 133 H HA 0.290 4.925 4.556 0.133 0.000 0.361 133 H C -0.012 175.325 175.328 0.016 0.000 1.194 133 H CA -0.648 55.403 56.048 0.004 0.000 1.152 133 H CB 1.715 31.471 29.762 -0.010 0.000 1.867 133 H HN -0.136 nan 8.280 nan 0.000 0.561 134 D N 0.163 120.668 120.400 0.175 0.000 2.149 134 D HA 0.149 4.869 4.640 0.133 0.000 0.201 134 D C 0.576 176.883 176.300 0.012 0.000 0.972 134 D CA 1.002 55.096 54.000 0.156 0.000 0.835 134 D CB 0.610 41.560 40.800 0.251 0.000 0.966 134 D HN 0.530 nan 8.370 nan 0.000 0.476 135 A N -0.519 122.261 122.820 -0.066 0.000 2.588 135 A HA 0.596 4.996 4.320 0.133 0.000 0.290 135 A C -1.520 176.012 177.584 -0.087 0.000 1.136 135 A CA -0.560 51.356 52.037 -0.201 0.000 0.681 135 A CB 1.634 20.245 19.000 -0.649 0.000 1.282 135 A HN -0.115 nan 8.150 nan 0.000 0.421 136 V N 1.001 120.867 119.914 -0.079 0.000 2.760 136 V HA 0.591 4.790 4.120 0.133 0.000 0.309 136 V C -1.491 174.570 176.094 -0.055 0.000 1.077 136 V CA -0.532 61.725 62.300 -0.072 0.000 0.910 136 V CB 1.999 33.787 31.823 -0.058 0.000 1.008 136 V HN 0.894 nan 8.190 nan 0.000 0.424 137 D N 1.848 122.210 120.400 -0.062 0.000 2.502 137 D HA 0.458 5.177 4.640 0.133 0.000 0.249 137 D C -0.398 175.869 176.300 -0.055 0.000 1.092 137 D CA -0.162 53.816 54.000 -0.036 0.000 0.839 137 D CB 2.148 42.930 40.800 -0.030 0.000 1.264 137 D HN 0.553 nan 8.370 nan 0.000 0.511 138 T N 2.649 117.186 114.554 -0.028 0.000 2.749 138 T HA 0.490 4.920 4.350 0.133 0.000 0.295 138 T C 0.269 174.952 174.700 -0.029 0.000 0.936 138 T CA -0.472 61.608 62.100 -0.033 0.000 1.060 138 T CB 0.599 69.463 68.868 -0.007 0.000 0.904 138 T HN 0.295 nan 8.240 nan 0.000 0.500 139 V N 1.275 121.158 119.914 -0.053 0.000 3.130 139 V HA 0.964 5.164 4.120 0.133 0.000 0.310 139 V C -0.393 175.691 176.094 -0.016 0.000 1.158 139 V CA -1.171 61.118 62.300 -0.018 0.000 1.029 139 V CB 1.863 33.668 31.823 -0.030 0.000 1.057 139 V HN 0.732 nan 8.190 nan 0.000 0.436 140 V N -1.209 118.715 119.914 0.017 0.000 3.074 140 V HA 0.669 4.869 4.120 0.133 0.000 0.314 140 V C -0.182 176.010 176.094 0.164 0.000 1.117 140 V CA -0.857 61.405 62.300 -0.063 0.000 1.014 140 V CB 1.601 33.107 31.823 -0.528 0.000 1.057 140 V HN 1.033 nan 8.190 nan 0.000 0.438 141 E N 1.683 121.973 120.200 0.151 0.000 2.465 141 E HA 0.379 4.809 4.350 0.133 0.000 0.260 141 E C 0.378 177.043 176.600 0.108 0.000 0.980 141 E CA 0.286 56.708 56.400 0.037 0.000 0.927 141 E CB 0.977 30.702 29.700 0.042 0.000 0.934 141 E HN 1.048 nan 8.360 nan 0.000 0.459 142 A N 3.188 125.994 122.820 -0.024 0.000 2.488 142 A HA 0.126 4.525 4.320 0.133 0.000 0.249 142 A C 0.793 178.385 177.584 0.014 0.000 1.083 142 A CA -0.377 51.676 52.037 0.027 0.000 0.768 142 A CB 0.563 19.554 19.000 -0.014 0.000 1.017 142 A HN 0.519 nan 8.150 nan 0.000 0.496 143 V N 2.051 121.984 119.914 0.032 0.000 3.570 143 V HA 0.046 4.245 4.120 0.133 0.000 0.257 143 V C 0.517 176.594 176.094 -0.027 0.000 1.272 143 V CA 0.186 62.471 62.300 -0.024 0.000 1.079 143 V CB -0.295 31.477 31.823 -0.084 0.000 0.829 143 V HN 0.791 nan 8.190 nan 0.000 0.454 144 D N 1.827 122.223 120.400 -0.007 0.000 2.443 144 D HA 0.105 4.825 4.640 0.133 0.000 0.239 144 D C 0.534 176.826 176.300 -0.013 0.000 1.136 144 D CA 0.609 54.604 54.000 -0.007 0.000 0.879 144 D CB 1.379 42.183 40.800 0.007 0.000 1.195 144 D HN 0.271 nan 8.370 nan 0.000 0.443 145 T N 2.052 116.597 114.554 -0.014 0.000 2.832 145 T HA 0.307 4.737 4.350 0.133 0.000 0.296 145 T C -0.103 174.593 174.700 -0.006 0.000 0.968 145 T CA -0.776 61.316 62.100 -0.014 0.000 1.107 145 T CB 0.161 69.020 68.868 -0.015 0.000 0.916 145 T HN 0.111 nan 8.240 nan 0.000 0.517 146 I N 5.798 126.366 120.570 -0.004 0.000 2.378 146 I HA 0.430 4.680 4.170 0.133 0.000 0.291 146 I C -0.072 176.047 176.117 0.004 0.000 0.992 146 I CA -0.943 60.359 61.300 0.003 0.000 1.154 146 I CB 1.360 39.365 38.000 0.009 0.000 1.315 146 I HN 0.471 nan 8.210 nan 0.000 0.448 147 V N 6.249 126.165 119.914 0.004 0.000 2.555 147 V HA 0.353 4.553 4.120 0.133 0.000 0.302 147 V C 0.137 176.231 176.094 -0.001 0.000 1.038 147 V CA -0.713 61.590 62.300 0.004 0.000 0.887 147 V CB 2.369 34.196 31.823 0.005 0.000 0.991 147 V HN 0.691 nan 8.190 nan 0.000 0.434 148 E N 2.554 122.753 120.200 -0.002 0.000 2.175 148 E HA 0.558 4.988 4.350 0.133 0.000 0.278 148 E C -1.068 175.509 176.600 -0.039 0.000 0.969 148 E CA -0.132 56.259 56.400 -0.014 0.000 0.796 148 E CB 1.619 31.315 29.700 -0.006 0.000 1.104 148 E HN 0.612 nan 8.360 nan 0.000 0.395 149 S N 2.520 118.180 115.700 -0.067 0.000 2.750 149 S HA 0.136 4.685 4.470 0.133 0.000 0.276 149 S C 0.647 175.163 174.600 -0.140 0.000 1.165 149 S CA -0.255 57.864 58.200 -0.135 0.000 1.047 149 S CB 0.964 64.079 63.200 -0.142 0.000 1.056 149 S HN 0.643 nan 8.310 nan 0.000 0.481 150 T N 2.548 117.005 114.554 -0.163 0.000 2.867 150 T HA -0.116 4.314 4.350 0.133 0.000 0.268 150 T C 1.306 175.917 174.700 -0.149 0.000 1.057 150 T CA 1.667 63.692 62.100 -0.126 0.000 1.136 150 T CB -0.631 68.177 68.868 -0.101 0.000 0.874 150 T HN 0.721 nan 8.240 nan 0.000 0.466 151 N N 0.962 119.511 118.700 -0.252 0.000 2.405 151 N HA 0.306 5.126 4.740 0.133 0.000 0.175 151 N C 1.627 177.034 175.510 -0.172 0.000 1.051 151 N CA 0.562 53.475 53.050 -0.228 0.000 0.899 151 N CB -0.475 37.802 38.487 -0.350 0.000 1.000 151 N HN 0.537 nan 8.380 nan 0.000 0.451 152 G N -0.750 107.940 108.800 -0.183 0.000 2.162 152 G HA2 -0.300 3.740 3.960 0.133 0.000 0.260 152 G HA3 -0.300 3.740 3.960 0.133 0.000 0.260 152 G C 0.872 175.725 174.900 -0.079 0.000 0.976 152 G CA 0.710 45.747 45.100 -0.105 0.000 0.655 152 G HN 0.380 nan 8.290 nan 0.000 0.533 153 Q N -1.450 118.278 119.800 -0.121 0.000 2.511 153 Q HA 0.352 4.771 4.340 0.133 0.000 0.236 153 Q C 0.959 177.025 176.000 0.110 0.000 0.893 153 Q CA 1.257 57.068 55.803 0.013 0.000 0.947 153 Q CB 0.581 29.381 28.738 0.103 0.000 1.110 153 Q HN 0.970 nan 8.270 nan 0.000 0.591 154 F N -1.481 118.472 119.950 0.004 0.000 2.613 154 F HA 0.589 5.196 4.527 0.133 0.000 0.314 154 F C -0.457 175.346 175.800 0.005 0.000 1.075 154 F CA -1.655 56.347 58.000 0.004 0.000 0.945 154 F CB 0.706 39.708 39.000 0.003 0.000 1.310 154 F HN -0.273 nan 8.300 nan 0.000 0.467 155 I N 2.148 122.838 120.570 0.201 0.000 2.517 155 I HA 0.089 4.338 4.170 0.133 0.000 0.285 155 I C 1.022 177.224 176.117 0.143 0.000 1.106 155 I CA 0.248 61.605 61.300 0.095 0.000 1.402 155 I CB 1.380 39.433 38.000 0.089 0.000 1.399 155 I HN 0.950 nan 8.210 nan 0.000 0.535 156 T N 0.513 115.073 114.554 0.009 0.000 3.037 156 T HA 0.111 4.540 4.350 0.133 0.000 0.252 156 T C 0.194 174.924 174.700 0.050 0.000 1.073 156 T CA 0.028 62.153 62.100 0.040 0.000 1.091 156 T CB 0.061 68.894 68.868 -0.060 0.000 0.935 156 T HN 0.788 nan 8.240 nan 0.000 0.488 157 D N -0.169 120.250 120.400 0.031 0.000 2.913 157 D HA 0.193 4.913 4.640 0.133 0.000 0.293 157 D C -1.970 174.345 176.300 0.025 0.000 1.238 157 D CA -0.794 53.227 54.000 0.036 0.000 0.738 157 D CB 0.489 41.310 40.800 0.035 0.000 1.254 157 D HN 0.142 nan 8.370 nan 0.000 0.429 158 I N 1.106 121.691 120.570 0.025 0.000 2.382 158 I HA 0.326 4.576 4.170 0.133 0.000 0.285 158 I C -2.215 173.913 176.117 0.019 0.000 1.007 158 I CA -1.478 59.833 61.300 0.018 0.000 1.142 158 I CB 1.526 39.534 38.000 0.014 0.000 1.289 158 I HN 0.121 nan 8.210 nan 0.000 0.453 159 P HA 0.027 nan 4.420 nan 0.000 0.269 159 P C -0.400 176.912 177.300 0.020 0.000 1.215 159 P CA -0.338 62.781 63.100 0.031 0.000 0.780 159 P CB 0.376 32.098 31.700 0.037 0.000 0.898 160 N N 1.404 120.124 118.700 0.034 0.000 2.429 160 N HA -0.056 4.764 4.740 0.133 0.000 0.271 160 N C 1.279 176.754 175.510 -0.057 0.000 1.272 160 N CA -0.196 52.848 53.050 -0.011 0.000 0.921 160 N CB 0.156 38.655 38.487 0.021 0.000 1.128 160 N HN 0.278 nan 8.380 nan 0.000 0.481 161 R N 3.316 123.768 120.500 -0.081 0.000 2.193 161 R HA -0.141 4.278 4.340 0.133 0.000 0.229 161 R C 1.681 177.878 176.300 -0.171 0.000 1.110 161 R CA 1.274 57.315 56.100 -0.098 0.000 0.988 161 R CB -0.096 30.156 30.300 -0.079 0.000 0.871 161 R HN 0.732 nan 8.270 nan 0.000 0.458 162 A N -0.485 122.181 122.820 -0.257 0.000 2.125 162 A HA -0.153 4.247 4.320 0.133 0.000 0.219 162 A C 0.844 178.205 177.584 -0.372 0.000 1.156 162 A CA 1.271 53.094 52.037 -0.358 0.000 0.671 162 A CB -0.371 18.352 19.000 -0.462 0.000 0.794 162 A HN 0.551 nan 8.150 nan 0.000 0.459 163 H N -1.877 117.151 119.070 -0.070 0.000 2.674 163 H HA 0.454 5.089 4.556 0.133 0.000 0.274 163 H C -0.528 174.791 175.328 -0.016 0.000 1.121 163 H CA -0.564 55.480 56.048 -0.007 0.000 1.132 163 H CB 0.387 30.182 29.762 0.054 0.000 1.606 163 H HN 0.264 nan 8.280 nan 0.000 0.558 164 L N 1.147 122.313 121.223 -0.095 0.000 2.325 164 L HA 0.407 4.827 4.340 0.133 0.000 0.278 164 L C -1.049 175.641 176.870 -0.299 0.000 1.023 164 L CA -0.885 53.920 54.840 -0.058 0.000 0.811 164 L CB 1.119 43.164 42.059 -0.024 0.000 1.249 164 L HN 0.152 nan 8.230 nan 0.000 0.431 165 Y N 0.364 120.694 120.300 0.049 0.000 2.512 165 Y HA 0.282 4.911 4.550 0.132 0.000 0.348 165 Y C -0.133 175.789 175.900 0.037 0.000 0.990 165 Y CA -0.713 57.410 58.100 0.040 0.000 1.033 165 Y CB 1.993 40.468 38.460 0.025 0.000 1.259 165 Y HN 0.460 nan 8.280 nan 0.000 0.461 166 Q N 1.872 121.778 119.800 0.176 0.000 2.295 166 Q HA 0.423 4.843 4.340 0.133 0.000 0.259 166 Q C -0.037 176.025 176.000 0.103 0.000 0.976 166 Q CA -0.540 55.335 55.803 0.120 0.000 0.923 166 Q CB 0.916 29.720 28.738 0.109 0.000 1.185 166 Q HN 0.981 nan 8.270 nan 0.000 0.410 167 G N 3.825 112.675 108.800 0.082 0.000 2.380 167 G HA2 0.222 4.262 3.960 0.133 0.000 0.262 167 G HA3 0.222 4.262 3.960 0.133 0.000 0.262 167 G C -0.585 174.340 174.900 0.041 0.000 1.243 167 G CA -0.173 44.961 45.100 0.058 0.000 0.865 167 G HN 0.735 nan 8.290 nan 0.000 0.513 168 Q N -0.293 119.525 119.800 0.030 0.000 3.226 168 Q HA 0.685 5.105 4.340 0.133 0.000 0.276 168 Q C -0.003 176.019 176.000 0.038 0.000 1.029 168 Q CA -0.902 54.918 55.803 0.029 0.000 0.854 168 Q CB 1.859 30.613 28.738 0.028 0.000 1.567 168 Q HN 0.652 nan 8.270 nan 0.000 0.481 169 T N -2.203 112.390 114.554 0.064 0.000 2.916 169 T HA 0.597 5.027 4.350 0.133 0.000 0.292 169 T C -2.771 172.104 174.700 0.292 0.000 1.064 169 T CA -2.321 59.859 62.100 0.133 0.000 1.011 169 T CB 1.580 70.483 68.868 0.058 0.000 1.152 169 T HN 0.116 nan 8.240 nan 0.000 0.510 170 P HA 0.232 nan 4.420 nan 0.000 0.269 170 P C -0.889 176.438 177.300 0.045 0.000 1.217 170 P CA -0.221 62.979 63.100 0.166 0.000 0.783 170 P CB 0.233 31.976 31.700 0.073 0.000 0.898 171 Q N 0.420 120.212 119.800 -0.013 0.000 2.310 171 Q HA 0.499 4.919 4.340 0.133 0.000 0.270 171 Q C -0.959 174.856 176.000 -0.308 0.000 1.025 171 Q CA -0.456 55.321 55.803 -0.044 0.000 0.772 171 Q CB 1.903 30.701 28.738 0.100 0.000 1.253 171 Q HN 0.319 nan 8.270 nan 0.000 0.450 172 T N 3.189 117.556 114.554 -0.311 0.000 2.861 172 T HA 0.805 5.234 4.350 0.133 0.000 0.287 172 T C -1.025 173.446 174.700 -0.381 0.000 1.003 172 T CA -0.503 61.309 62.100 -0.481 0.000 0.977 172 T CB 0.570 69.313 68.868 -0.209 0.000 0.996 172 T HN 0.482 nan 8.240 nan 0.000 0.448 173 F N -1.133 118.757 119.950 -0.101 0.000 2.770 173 F HA 0.605 5.212 4.527 0.133 0.000 0.313 173 F C -0.798 175.026 175.800 0.039 0.000 1.154 173 F CA -1.774 56.156 58.000 -0.116 0.000 0.923 173 F CB 0.801 39.591 39.000 -0.350 0.000 1.301 173 F HN 0.263 nan 8.300 nan 0.000 0.449 174 R N 0.295 121.019 120.500 0.374 0.000 2.489 174 R HA 0.302 4.722 4.340 0.133 0.000 0.287 174 R C 0.331 176.895 176.300 0.440 0.000 1.053 174 R CA -0.043 56.242 56.100 0.308 0.000 1.036 174 R CB 0.544 30.977 30.300 0.222 0.000 0.966 174 R HN 0.891 nan 8.270 nan 0.000 0.432 175 C N 2.350 121.851 119.300 0.334 0.000 2.413 175 C HA -0.158 4.381 4.460 0.133 0.000 0.276 175 C C 2.538 177.714 174.990 0.310 0.000 1.236 175 C CA 0.779 59.992 59.018 0.325 0.000 1.735 175 C CB -0.540 27.320 27.740 0.200 0.000 2.031 175 C HN 0.853 nan 8.230 nan 0.000 0.474 176 K N 0.685 121.221 120.400 0.227 0.000 2.057 176 K HA -0.191 4.209 4.320 0.133 0.000 0.207 176 K C 1.507 178.206 176.600 0.165 0.000 1.049 176 K CA 1.991 58.379 56.287 0.168 0.000 0.931 176 K CB -0.265 32.308 32.500 0.121 0.000 0.714 176 K HN 0.393 nan 8.250 nan 0.000 0.440 177 D N 0.095 120.626 120.400 0.218 0.000 2.104 177 D HA -0.183 4.536 4.640 0.133 0.000 0.194 177 D C 1.579 177.922 176.300 0.071 0.000 0.994 177 D CA 1.020 55.130 54.000 0.183 0.000 0.830 177 D CB -0.327 40.699 40.800 0.376 0.000 0.959 177 D HN 0.218 nan 8.370 nan 0.000 0.452 178 F N 0.888 120.905 119.950 0.111 0.000 2.102 178 F HA -0.219 4.388 4.527 0.134 0.000 0.298 178 F C 2.185 177.950 175.800 -0.058 0.000 1.105 178 F CA 1.264 59.206 58.000 -0.097 0.000 1.239 178 F CB -0.103 38.834 39.000 -0.106 0.000 0.991 178 F HN -0.166 nan 8.300 nan 0.000 0.474 179 M N 0.332 120.043 119.600 0.186 0.000 2.065 179 M HA -0.228 4.331 4.480 0.133 0.000 0.259 179 M C 1.879 178.154 176.300 -0.041 0.000 1.069 179 M CA 1.693 57.056 55.300 0.105 0.000 1.110 179 M CB -1.457 31.241 32.600 0.164 0.000 1.328 179 M HN 0.143 nan 8.290 nan 0.000 0.405 180 D N 0.589 120.955 120.400 -0.056 0.000 2.104 180 D HA -0.112 4.608 4.640 0.133 0.000 0.194 180 D C 2.301 178.489 176.300 -0.187 0.000 0.994 180 D CA 1.183 55.125 54.000 -0.098 0.000 0.830 180 D CB -0.368 40.389 40.800 -0.071 0.000 0.959 180 D HN 0.331 nan 8.370 nan 0.000 0.452 181 L N -0.575 120.464 121.223 -0.306 0.000 2.044 181 L HA -0.163 4.257 4.340 0.133 0.000 0.205 181 L C 2.487 179.141 176.870 -0.360 0.000 1.075 181 L CA 0.825 55.434 54.840 -0.384 0.000 0.747 181 L CB -0.486 41.198 42.059 -0.624 0.000 0.903 181 L HN 0.048 nan 8.230 nan 0.000 0.435 182 Y N 1.186 121.112 120.300 -0.624 0.000 2.224 182 Y HA -0.160 4.470 4.550 0.134 0.000 0.289 182 Y C 2.298 178.008 175.900 -0.317 0.000 1.146 182 Y CA 1.398 59.154 58.100 -0.573 0.000 1.182 182 Y CB -0.581 37.317 38.460 -0.936 0.000 0.983 182 Y HN 0.071 nan 8.280 nan 0.000 0.524 183 G N -1.282 107.369 108.800 -0.247 0.000 2.470 183 G HA2 -0.241 3.798 3.960 0.133 0.000 0.220 183 G HA3 -0.241 3.798 3.960 0.133 0.000 0.220 183 G C 1.632 176.396 174.900 -0.227 0.000 1.121 183 G CA 1.009 45.977 45.100 -0.221 0.000 0.766 183 G HN 0.509 nan 8.290 nan 0.000 0.553 184 S N -0.536 115.029 115.700 -0.226 0.000 2.593 184 S HA 0.371 4.921 4.470 0.133 0.000 0.217 184 S C 0.658 175.142 174.600 -0.192 0.000 0.966 184 S CA -0.467 57.624 58.200 -0.181 0.000 0.914 184 S CB -0.161 62.943 63.200 -0.160 0.000 0.776 184 S HN 0.149 nan 8.310 nan 0.000 0.523 185 L N 2.721 123.787 121.223 -0.262 0.000 2.322 185 L HA 0.489 4.909 4.340 0.133 0.000 0.279 185 L C 0.682 177.422 176.870 -0.217 0.000 1.036 185 L CA -0.785 53.912 54.840 -0.238 0.000 0.807 185 L CB 1.697 43.584 42.059 -0.287 0.000 1.226 185 L HN 0.271 nan 8.230 nan 0.000 0.433 186 S N -0.131 115.479 115.700 -0.150 0.000 2.600 186 S HA 0.072 4.622 4.470 0.133 0.000 0.265 186 S C 0.563 175.089 174.600 -0.123 0.000 1.325 186 S CA -0.669 57.459 58.200 -0.121 0.000 1.002 186 S CB 1.053 64.203 63.200 -0.083 0.000 0.921 186 S HN 0.607 nan 8.310 nan 0.000 0.554 187 D N 1.270 121.613 120.400 -0.096 0.000 2.133 187 D HA -0.113 4.607 4.640 0.133 0.000 0.195 187 D C 1.766 178.036 176.300 -0.050 0.000 0.997 187 D CA 1.779 55.736 54.000 -0.071 0.000 0.840 187 D CB -0.417 40.355 40.800 -0.047 0.000 0.947 187 D HN 0.745 nan 8.370 nan 0.000 0.452 188 E N 0.625 120.798 120.200 -0.045 0.000 2.110 188 E HA -0.123 4.307 4.350 0.133 0.000 0.193 188 E C 2.022 178.603 176.600 -0.033 0.000 0.988 188 E CA 0.812 57.193 56.400 -0.031 0.000 0.804 188 E CB -0.095 29.588 29.700 -0.029 0.000 0.745 188 E HN 0.423 nan 8.360 nan 0.000 0.458 189 E N 0.427 120.596 120.200 -0.051 0.000 2.072 189 E HA -0.142 4.288 4.350 0.133 0.000 0.191 189 E C 1.858 178.434 176.600 -0.040 0.000 0.985 189 E CA 0.911 57.281 56.400 -0.051 0.000 0.801 189 E CB -0.018 29.637 29.700 -0.075 0.000 0.750 189 E HN 0.143 nan 8.360 nan 0.000 0.452 190 K N 0.940 121.306 120.400 -0.058 0.000 2.103 190 K HA -0.181 4.218 4.320 0.133 0.000 0.207 190 K C 1.989 178.613 176.600 0.040 0.000 1.048 190 K CA 1.250 57.533 56.287 -0.007 0.000 0.930 190 K CB -0.052 32.421 32.500 -0.044 0.000 0.716 190 K HN 0.122 nan 8.250 nan 0.000 0.444 191 E N 0.375 120.586 120.200 0.018 0.000 2.209 191 E HA -0.164 4.266 4.350 0.133 0.000 0.196 191 E C 1.791 178.407 176.600 0.026 0.000 0.993 191 E CA 0.990 57.406 56.400 0.026 0.000 0.819 191 E CB 0.017 29.724 29.700 0.012 0.000 0.745 191 E HN 0.339 nan 8.360 nan 0.000 0.477 192 I N -0.002 120.579 120.570 0.018 0.000 2.927 192 I HA -0.059 4.191 4.170 0.133 0.000 0.268 192 I C 0.767 176.901 176.117 0.029 0.000 1.153 192 I CA 0.249 61.559 61.300 0.017 0.000 1.459 192 I CB 0.415 38.417 38.000 0.005 0.000 1.149 192 I HN -0.051 nan 8.210 nan 0.000 0.443 193 L N 2.077 123.320 121.223 0.034 0.000 2.598 193 L HA 0.144 4.564 4.340 0.133 0.000 0.241 193 L C 1.459 178.379 176.870 0.084 0.000 1.244 193 L CA -0.163 54.706 54.840 0.048 0.000 1.198 193 L CB -0.252 41.824 42.059 0.029 0.000 1.448 193 L HN 0.254 nan 8.230 nan 0.000 0.406 194 T N -4.385 110.217 114.554 0.079 0.000 3.055 194 T HA -0.052 4.377 4.350 0.133 0.000 0.265 194 T C 0.633 175.396 174.700 0.106 0.000 1.111 194 T CA 0.030 62.185 62.100 0.093 0.000 1.118 194 T CB 0.206 69.115 68.868 0.067 0.000 0.909 194 T HN 0.372 nan 8.240 nan 0.000 0.501 195 D N 0.385 120.848 120.400 0.106 0.000 2.177 195 D HA 0.518 5.238 4.640 0.133 0.000 0.247 195 D C 1.165 177.568 176.300 0.172 0.000 1.063 195 D CA -0.089 53.984 54.000 0.121 0.000 0.867 195 D CB 2.009 42.867 40.800 0.098 0.000 1.168 195 D HN 0.129 nan 8.370 nan 0.000 0.445 196 A N 3.295 126.249 122.820 0.223 0.000 1.898 196 A HA -0.146 4.254 4.320 0.133 0.000 0.216 196 A C 2.364 180.147 177.584 0.332 0.000 1.181 196 A CA 1.058 53.292 52.037 0.329 0.000 0.620 196 A CB -0.711 18.528 19.000 0.397 0.000 0.819 196 A HN 0.798 nan 8.150 nan 0.000 0.442 197 C N -0.638 118.817 119.300 0.258 0.000 2.425 197 C HA -0.061 4.479 4.460 0.133 0.000 0.277 197 C C 2.673 177.791 174.990 0.213 0.000 1.280 197 C CA 1.473 60.621 59.018 0.217 0.000 1.744 197 C CB -0.864 26.950 27.740 0.123 0.000 1.989 197 C HN 0.696 nan 8.230 nan 0.000 0.491 198 K N 1.602 122.097 120.400 0.158 0.000 2.113 198 K HA -0.108 4.291 4.320 0.133 0.000 0.208 198 K C 1.512 178.171 176.600 0.099 0.000 1.047 198 K CA 1.697 58.050 56.287 0.111 0.000 0.928 198 K CB -0.637 31.915 32.500 0.086 0.000 0.716 198 K HN 0.538 nan 8.250 nan 0.000 0.446 199 I N -0.434 120.200 120.570 0.106 0.000 2.226 199 I HA -0.233 4.017 4.170 0.133 0.000 0.245 199 I C 1.783 177.866 176.117 -0.057 0.000 1.100 199 I CA 1.143 62.436 61.300 -0.011 0.000 1.374 199 I CB -0.299 37.644 38.000 -0.095 0.000 1.057 199 I HN 0.033 nan 8.210 nan 0.000 0.413 200 F N 0.335 120.258 119.950 -0.045 0.000 2.102 200 F HA -0.181 4.426 4.527 0.132 0.000 0.298 200 F C 2.487 178.281 175.800 -0.011 0.000 1.105 200 F CA 1.305 59.287 58.000 -0.030 0.000 1.239 200 F CB -0.971 38.025 39.000 -0.007 0.000 0.991 200 F HN -0.205 nan 8.300 nan 0.000 0.474 201 V N 0.278 120.303 119.914 0.185 0.000 2.287 201 V HA -0.311 3.889 4.120 0.133 0.000 0.248 201 V C 2.287 178.412 176.094 0.052 0.000 1.053 201 V CA 1.988 64.348 62.300 0.101 0.000 1.027 201 V CB -0.560 31.311 31.823 0.080 0.000 0.646 201 V HN 0.343 nan 8.190 nan 0.000 0.447 202 I N -0.505 120.084 120.570 0.031 0.000 2.676 202 I HA -0.119 4.131 4.170 0.133 0.000 0.259 202 I C 1.923 178.029 176.117 -0.019 0.000 1.194 202 I CA 1.131 62.432 61.300 0.003 0.000 1.473 202 I CB -0.081 37.915 38.000 -0.006 0.000 1.096 202 I HN 0.169 nan 8.210 nan 0.000 0.443 203 K N 1.054 121.433 120.400 -0.035 0.000 2.522 203 K HA 0.181 4.581 4.320 0.133 0.000 0.194 203 K C 1.031 177.617 176.600 -0.022 0.000 1.026 203 K CA 0.745 56.997 56.287 -0.058 0.000 1.119 203 K CB -0.234 32.189 32.500 -0.130 0.000 0.856 203 K HN 0.455 nan 8.250 nan 0.000 0.513 204 G N 2.106 110.911 108.800 0.007 0.000 2.160 204 G HA2 -0.244 3.796 3.960 0.133 0.000 0.251 204 G HA3 -0.244 3.796 3.960 0.133 0.000 0.251 204 G C -0.032 174.896 174.900 0.045 0.000 1.008 204 G CA 0.166 45.278 45.100 0.021 0.000 0.724 204 G HN 0.146 nan 8.290 nan 0.000 0.514 205 K N 0.150 120.598 120.400 0.080 0.000 2.109 205 K HA 0.457 4.857 4.320 0.133 0.000 0.243 205 K C -0.320 176.356 176.600 0.127 0.000 1.006 205 K CA -0.859 55.508 56.287 0.133 0.000 0.917 205 K CB 0.863 33.514 32.500 0.252 0.000 1.081 205 K HN 0.175 nan 8.250 nan 0.000 0.468 206 D N 1.125 121.605 120.400 0.134 0.000 2.411 206 D HA 0.168 4.888 4.640 0.133 0.000 0.225 206 D C -1.121 175.224 176.300 0.075 0.000 1.156 206 D CA -0.426 53.637 54.000 0.105 0.000 0.874 206 D CB 0.319 41.209 40.800 0.150 0.000 1.034 206 D HN 0.045 nan 8.370 nan 0.000 0.502 207 V N 3.754 123.675 119.914 0.011 0.000 2.311 207 V HA 0.605 4.805 4.120 0.133 0.000 0.275 207 V C 0.802 176.808 176.094 -0.147 0.000 1.022 207 V CA -1.098 61.174 62.300 -0.048 0.000 0.830 207 V CB 0.607 32.422 31.823 -0.014 0.000 1.012 207 V HN 0.708 nan 8.190 nan 0.000 0.452 208 A N 5.933 128.599 122.820 -0.257 0.000 2.386 208 A HA 0.684 5.084 4.320 0.133 0.000 0.248 208 A C -0.132 177.309 177.584 -0.239 0.000 1.082 208 A CA -0.336 51.467 52.037 -0.391 0.000 0.789 208 A CB 0.285 18.893 19.000 -0.653 0.000 1.025 208 A HN 0.816 nan 8.150 nan 0.000 0.490 209 L N 1.462 122.540 121.223 -0.241 0.000 2.276 209 L HA 0.532 4.952 4.340 0.133 0.000 0.286 209 L C 0.629 177.402 176.870 -0.162 0.000 1.061 209 L CA -0.276 54.430 54.840 -0.222 0.000 0.807 209 L CB 1.171 43.038 42.059 -0.320 0.000 1.177 209 L HN 0.778 nan 8.230 nan 0.000 0.429 210 A N 3.777 126.521 122.820 -0.126 0.000 2.325 210 A HA 0.428 4.828 4.320 0.133 0.000 0.333 210 A C -0.365 177.168 177.584 -0.085 0.000 1.155 210 A CA -0.720 51.263 52.037 -0.089 0.000 0.814 210 A CB 1.057 20.016 19.000 -0.069 0.000 1.206 210 A HN 0.722 nan 8.150 nan 0.000 0.482 211 K N 2.082 122.440 120.400 -0.069 0.000 2.349 211 K HA 0.375 4.775 4.320 0.133 0.000 0.289 211 K C 0.693 177.248 176.600 -0.074 0.000 1.064 211 K CA 0.215 56.463 56.287 -0.065 0.000 0.947 211 K CB 0.305 32.777 32.500 -0.047 0.000 1.007 211 K HN 0.794 nan 8.250 nan 0.000 0.478 212 G N 3.012 111.757 108.800 -0.092 0.000 2.504 212 G HA2 0.175 4.214 3.960 0.133 0.000 0.257 212 G HA3 0.175 4.214 3.960 0.133 0.000 0.257 212 G C -0.945 173.868 174.900 -0.144 0.000 1.451 212 G CA -0.149 44.891 45.100 -0.101 0.000 1.059 212 G HN 0.623 nan 8.290 nan 0.000 0.550 213 E N -3.057 117.045 120.200 -0.163 0.000 2.343 213 E HA 0.405 4.834 4.350 0.133 0.000 0.278 213 E C -0.158 176.320 176.600 -0.203 0.000 0.910 213 E CA -0.665 55.630 56.400 -0.176 0.000 0.757 213 E CB 1.545 31.209 29.700 -0.060 0.000 1.218 213 E HN 0.389 nan 8.360 nan 0.000 0.435 214 Y N 0.782 121.083 120.300 0.001 0.000 2.333 214 Y HA -0.189 4.440 4.550 0.132 0.000 0.290 214 Y C 2.165 178.049 175.900 -0.026 0.000 1.144 214 Y CA 1.474 59.569 58.100 -0.008 0.000 1.228 214 Y CB 0.158 38.607 38.460 -0.019 0.000 0.985 214 Y HN 0.534 nan 8.280 nan 0.000 0.542 215 S N -0.430 115.309 115.700 0.065 0.000 2.515 215 S HA -0.132 4.418 4.470 0.133 0.000 0.231 215 S C 1.184 175.795 174.600 0.020 0.000 0.987 215 S CA 0.565 58.738 58.200 -0.044 0.000 0.936 215 S CB -0.515 62.615 63.200 -0.116 0.000 0.766 215 S HN 0.332 nan 8.310 nan 0.000 0.528 216 N N 2.056 120.800 118.700 0.074 0.000 3.085 216 N HA 0.094 4.913 4.740 0.133 0.000 0.313 216 N C -0.255 175.351 175.510 0.160 0.000 1.277 216 N CA -0.301 52.838 53.050 0.148 0.000 1.150 216 N CB -1.118 37.423 38.487 0.090 0.000 1.437 216 N HN 0.481 nan 8.380 nan 0.000 0.558 217 L N 0.609 121.957 121.223 0.209 0.000 2.525 217 L HA 0.049 4.469 4.340 0.133 0.000 0.278 217 L C 0.488 177.442 176.870 0.140 0.000 1.218 217 L CA 0.521 55.464 54.840 0.172 0.000 0.878 217 L CB 0.376 42.551 42.059 0.192 0.000 1.127 217 L HN 0.179 nan 8.230 nan 0.000 0.492 218 K N 5.886 126.326 120.400 0.066 0.000 2.253 218 K HA 0.365 4.764 4.320 0.133 0.000 0.277 218 K C -0.771 175.834 176.600 0.008 0.000 1.053 218 K CA -0.440 55.853 56.287 0.010 0.000 0.892 218 K CB 0.399 32.892 32.500 -0.013 0.000 1.102 218 K HN 0.672 nan 8.250 nan 0.000 0.469 219 I N 5.206 125.766 120.570 -0.018 0.000 2.260 219 I HA 0.030 4.280 4.170 0.133 0.000 0.297 219 I C 0.667 176.757 176.117 -0.044 0.000 1.143 219 I CA -0.097 61.191 61.300 -0.020 0.000 1.271 219 I CB 1.024 39.002 38.000 -0.037 0.000 1.461 219 I HN 0.755 nan 8.210 nan 0.000 0.530 220 T N 1.881 116.418 114.554 -0.029 0.000 3.071 220 T HA 0.056 4.486 4.350 0.133 0.000 0.239 220 T C 0.957 175.641 174.700 -0.028 0.000 0.997 220 T CA 0.478 62.557 62.100 -0.035 0.000 1.134 220 T CB 0.382 69.235 68.868 -0.025 0.000 0.928 220 T HN 0.666 nan 8.240 nan 0.000 0.453 221 T N -0.196 114.349 114.554 -0.015 0.000 2.948 221 T HA 0.483 4.912 4.350 0.133 0.000 0.285 221 T C 1.424 176.119 174.700 -0.008 0.000 1.019 221 T CA -0.662 61.432 62.100 -0.011 0.000 1.013 221 T CB 1.363 70.228 68.868 -0.005 0.000 1.117 221 T HN -0.123 nan 8.240 nan 0.000 0.533 222 V N 1.006 120.917 119.914 -0.005 0.000 2.594 222 V HA -0.130 4.070 4.120 0.133 0.000 0.253 222 V C 2.830 178.925 176.094 0.002 0.000 1.069 222 V CA 2.115 64.414 62.300 -0.002 0.000 1.082 222 V CB -1.667 30.156 31.823 0.000 0.000 0.680 222 V HN 1.060 nan 8.190 nan 0.000 0.469 223 T N -0.049 114.505 114.554 0.001 0.000 2.777 223 T HA -0.168 4.262 4.350 0.133 0.000 0.266 223 T C 1.663 176.367 174.700 0.007 0.000 1.040 223 T CA 1.663 63.764 62.100 0.003 0.000 1.141 223 T CB -0.365 68.504 68.868 0.001 0.000 0.868 223 T HN 0.500 nan 8.240 nan 0.000 0.444 224 D N 1.156 121.561 120.400 0.009 0.000 2.144 224 D HA -0.035 4.685 4.640 0.133 0.000 0.199 224 D C 2.100 178.418 176.300 0.029 0.000 0.984 224 D CA 0.497 54.508 54.000 0.020 0.000 0.834 224 D CB -0.425 40.386 40.800 0.017 0.000 0.955 224 D HN 0.250 nan 8.370 nan 0.000 0.465 225 L N 0.779 122.011 121.223 0.015 0.000 2.042 225 L HA -0.211 4.208 4.340 0.133 0.000 0.210 225 L C 2.175 179.059 176.870 0.023 0.000 1.076 225 L CA 1.483 56.333 54.840 0.016 0.000 0.749 225 L CB -0.089 41.972 42.059 0.004 0.000 0.893 225 L HN 0.017 nan 8.230 nan 0.000 0.432 226 K N -0.086 120.323 120.400 0.015 0.000 2.026 226 K HA -0.193 4.207 4.320 0.133 0.000 0.208 226 K C 1.957 178.564 176.600 0.011 0.000 1.048 226 K CA 1.513 57.807 56.287 0.012 0.000 0.929 226 K CB -0.234 32.269 32.500 0.006 0.000 0.713 226 K HN 0.307 nan 8.250 nan 0.000 0.439 227 I N 1.360 121.937 120.570 0.011 0.000 2.127 227 I HA -0.320 3.930 4.170 0.133 0.000 0.241 227 I C 2.623 178.745 176.117 0.008 0.000 1.075 227 I CA 1.317 62.615 61.300 -0.002 0.000 1.334 227 I CB -0.552 37.446 38.000 -0.005 0.000 1.040 227 I HN 0.163 nan 8.210 nan 0.000 0.405 228 A N 0.901 123.767 122.820 0.077 0.000 1.892 228 A HA -0.286 4.114 4.320 0.133 0.000 0.218 228 A C 2.326 179.995 177.584 0.141 0.000 1.188 228 A CA 2.092 54.251 52.037 0.203 0.000 0.631 228 A CB -0.622 18.516 19.000 0.230 0.000 0.822 228 A HN 0.375 nan 8.150 nan 0.000 0.447 229 K N 0.078 120.518 120.400 0.067 0.000 2.057 229 K HA -0.147 4.252 4.320 0.133 0.000 0.207 229 K C 2.456 179.071 176.600 0.025 0.000 1.049 229 K CA 1.685 57.997 56.287 0.042 0.000 0.931 229 K CB -0.286 32.230 32.500 0.027 0.000 0.714 229 K HN 0.701 nan 8.250 nan 0.000 0.440 230 S N 0.939 116.642 115.700 0.005 0.000 2.399 230 S HA -0.147 4.402 4.470 0.133 0.000 0.231 230 S C 2.049 176.627 174.600 -0.037 0.000 1.022 230 S CA 1.086 59.277 58.200 -0.015 0.000 0.983 230 S CB -0.240 62.945 63.200 -0.026 0.000 0.803 230 S HN 0.187 nan 8.310 nan 0.000 0.480 231 M N 1.434 120.994 119.600 -0.066 0.000 2.200 231 M HA 0.164 4.724 4.480 0.133 0.000 0.265 231 M C 2.015 178.276 176.300 -0.064 0.000 1.066 231 M CA 1.267 56.477 55.300 -0.150 0.000 1.127 231 M CB -0.611 31.738 32.600 -0.419 0.000 1.379 231 M HN 0.532 nan 8.290 nan 0.000 0.420 232 I N -1.642 118.949 120.570 0.036 0.000 3.550 232 I HA 0.067 4.316 4.170 0.133 0.000 0.295 232 I C -0.253 175.887 176.117 0.040 0.000 1.291 232 I CA -0.050 61.296 61.300 0.075 0.000 1.298 232 I CB -0.554 37.503 38.000 0.096 0.000 1.026 232 I HN 0.138 nan 8.210 nan 0.000 0.491 233 E N 0.000 120.208 120.200 0.013 0.000 2.725 233 E HA 0.000 4.430 4.350 0.133 0.000 0.291 233 E CA 0.000 56.405 56.400 0.008 0.000 0.976 233 E CB 0.000 29.706 29.700 0.011 0.000 0.812 233 E HN 0.000 nan 8.360 nan 0.000 0.440