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 2a1d_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.154 176.117 0.061 0.000 1.063 16 I CA 0.000 61.337 61.300 0.061 0.000 1.566 16 I CB 0.000 38.026 38.000 0.044 0.000 1.214 17 V N 5.833 125.789 119.914 0.070 0.000 2.509 17 V HA 0.443 4.565 4.120 0.003 0.000 0.284 17 V C 0.876 177.008 176.094 0.063 0.000 1.047 17 V CA -0.265 62.074 62.300 0.064 0.000 0.952 17 V CB 1.164 33.026 31.823 0.065 0.000 0.988 17 V HN 0.862 nan 8.190 nan 0.000 0.469 18 E N 1.283 121.511 120.200 0.048 0.000 2.791 18 E HA -0.177 4.174 4.350 0.003 0.000 0.271 18 E C 0.786 177.412 176.600 0.043 0.000 1.044 18 E CA 0.989 57.412 56.400 0.037 0.000 0.814 18 E CB -1.395 28.323 29.700 0.030 0.000 1.400 18 E HN 1.031 nan 8.360 nan 0.000 0.423 19 G N 0.066 108.893 108.800 0.043 0.000 2.447 19 G HA2 0.283 4.244 3.960 0.003 0.000 0.269 19 G HA3 0.283 4.244 3.960 0.003 0.000 0.269 19 G C 0.052 174.968 174.900 0.027 0.000 1.455 19 G CA 0.537 45.659 45.100 0.037 0.000 1.061 19 G HN 0.149 nan 8.290 nan 0.000 0.545 20 Q N -1.157 118.651 119.800 0.014 0.000 2.616 20 Q HA 0.111 4.452 4.340 0.003 0.000 0.254 20 Q C -2.016 173.982 176.000 -0.003 0.000 0.975 20 Q CA -0.721 55.091 55.803 0.014 0.000 0.976 20 Q CB 1.263 30.015 28.738 0.023 0.000 1.594 20 Q HN 0.486 nan 8.270 nan 0.000 0.425 21 D N 2.335 122.738 120.400 0.005 0.000 2.520 21 D HA 0.244 4.885 4.640 0.003 0.000 0.243 21 D C 0.199 176.505 176.300 0.011 0.000 1.160 21 D CA 0.900 54.898 54.000 -0.004 0.000 0.877 21 D CB 0.836 41.656 40.800 0.034 0.000 1.150 21 D HN 0.598 nan 8.370 nan 0.000 0.494 22 A N 3.293 126.098 122.820 -0.024 0.000 2.346 22 A HA 0.189 4.511 4.320 0.003 0.000 0.255 22 A C 0.260 177.941 177.584 0.162 0.000 1.113 22 A CA -0.374 51.677 52.037 0.023 0.000 0.798 22 A CB 0.307 19.282 19.000 -0.041 0.000 1.073 22 A HN 0.593 nan 8.150 nan 0.000 0.502 23 E N 0.462 120.722 120.200 0.099 0.000 2.028 23 E HA 0.324 4.676 4.350 0.003 0.000 0.266 23 E C -0.476 176.146 176.600 0.037 0.000 0.962 23 E CA -0.623 55.823 56.400 0.077 0.000 0.784 23 E CB 1.281 30.993 29.700 0.020 0.000 1.114 23 E HN 0.542 nan 8.360 nan 0.000 0.414 24 V N 3.975 123.861 119.914 -0.047 0.000 3.067 24 V HA -0.167 3.955 4.120 0.003 0.000 0.285 24 V C 1.091 177.172 176.094 -0.022 0.000 1.308 24 V CA 2.103 64.273 62.300 -0.218 0.000 1.374 24 V CB -0.708 30.820 31.823 -0.492 0.000 0.808 24 V HN 1.028 nan 8.190 nan 0.000 0.448 25 G N 3.918 112.738 108.800 0.033 0.000 2.130 25 G HA2 -0.213 3.749 3.960 0.003 0.000 0.216 25 G HA3 -0.213 3.749 3.960 0.003 0.000 0.216 25 G C 0.216 175.016 174.900 -0.166 0.000 0.999 25 G CA 0.298 45.385 45.100 -0.022 0.000 0.686 25 G HN 1.493 nan 8.290 nan 0.000 0.515 26 L N 0.095 121.214 121.223 -0.174 0.000 2.298 26 L HA 0.588 4.930 4.340 0.003 0.000 0.209 26 L C 1.363 177.937 176.870 -0.494 0.000 1.084 26 L CA 2.099 56.778 54.840 -0.267 0.000 0.816 26 L CB 0.504 42.465 42.059 -0.163 0.000 0.967 26 L HN 0.157 nan 8.230 nan 0.000 0.460 27 S N 0.692 116.083 115.700 -0.516 0.000 2.235 27 S HA 0.302 4.773 4.470 0.003 0.000 0.152 27 S C -1.959 172.113 174.600 -0.880 0.000 1.649 27 S CA -0.766 56.926 58.200 -0.847 0.000 1.277 27 S CB 0.690 63.637 63.200 -0.422 0.000 1.299 27 S HN 0.150 nan 8.310 nan 0.000 0.388 28 P HA -0.145 nan 4.420 nan 0.000 0.216 28 P C 1.227 178.348 177.300 -0.297 0.000 1.157 28 P CA 1.552 64.373 63.100 -0.465 0.000 0.880 28 P CB -0.322 31.158 31.700 -0.366 0.000 0.791 29 W N 0.284 121.586 121.300 0.004 0.000 2.848 29 W HA 0.127 4.789 4.660 0.003 0.000 0.241 29 W C 0.736 177.274 176.519 0.031 0.000 1.289 29 W CA -0.514 56.838 57.345 0.011 0.000 1.396 29 W CB -2.070 27.376 29.460 -0.023 0.000 1.138 29 W HN -0.025 nan 8.180 nan 0.000 0.677 30 Q N 2.200 122.048 119.800 0.081 0.000 2.286 30 Q HA 0.289 4.630 4.340 0.003 0.000 0.265 30 Q C -0.496 175.601 176.000 0.162 0.000 1.080 30 Q CA -0.005 55.875 55.803 0.128 0.000 0.906 30 Q CB 0.589 29.298 28.738 -0.048 0.000 1.227 30 Q HN 0.134 nan 8.270 nan 0.000 0.409 31 V N 4.653 124.690 119.914 0.205 0.000 3.096 31 V HA 0.491 4.612 4.120 0.003 0.000 0.319 31 V C 0.042 176.308 176.094 0.288 0.000 1.082 31 V CA -0.942 61.488 62.300 0.216 0.000 1.022 31 V CB 1.824 33.754 31.823 0.178 0.000 1.103 31 V HN 0.924 nan 8.190 nan 0.000 0.455 32 M N 2.850 122.623 119.600 0.288 0.000 2.060 32 M HA 0.444 4.926 4.480 0.003 0.000 0.275 32 M C -1.659 174.777 176.300 0.227 0.000 0.919 32 M CA -0.475 55.027 55.300 0.336 0.000 0.970 32 M CB 0.972 33.775 32.600 0.337 0.000 1.670 32 M HN 0.545 nan 8.290 nan 0.000 0.440 33 L N 5.349 126.689 121.223 0.195 0.000 2.485 33 L HA 0.241 4.583 4.340 0.003 0.000 0.279 33 L C -1.137 175.835 176.870 0.169 0.000 1.124 33 L CA 0.171 55.099 54.840 0.148 0.000 0.888 33 L CB 0.162 42.276 42.059 0.092 0.000 1.217 33 L HN 0.659 nan 8.230 nan 0.000 0.464 34 F N 4.763 124.713 119.950 0.000 0.000 2.492 34 F HA 0.502 5.030 4.527 0.003 0.000 0.327 34 F C 0.486 176.268 175.800 -0.030 0.000 1.079 34 F CA -0.672 57.312 58.000 -0.026 0.000 0.967 34 F CB 1.266 40.236 39.000 -0.051 0.000 1.169 34 F HN 0.429 nan 8.300 nan 0.000 0.472 35 R N 1.965 122.236 120.500 -0.382 0.000 2.596 35 R HA 0.476 4.818 4.340 0.003 0.000 0.216 35 R C -0.636 175.609 176.300 -0.093 0.000 1.348 35 R CA -0.505 55.478 56.100 -0.194 0.000 1.009 35 R CB 0.723 30.877 30.300 -0.243 0.000 1.947 35 R HN 0.622 nan 8.270 nan 0.000 0.526 36 S N 1.085 116.781 115.700 -0.007 0.000 2.528 36 S HA 0.289 4.761 4.470 0.003 0.000 0.277 36 S C -1.985 172.586 174.600 -0.048 0.000 1.297 36 S CA -1.377 56.808 58.200 -0.024 0.000 1.052 36 S CB 0.436 63.630 63.200 -0.010 0.000 0.917 36 S HN 0.476 nan 8.310 nan 0.000 0.492 37 P HA 0.120 nan 4.420 nan 0.000 0.276 37 P C -0.858 176.377 177.300 -0.107 0.000 1.235 37 P CA -0.359 62.705 63.100 -0.062 0.000 0.772 37 P CB 0.335 31.999 31.700 -0.060 0.000 0.871 38 Q N 1.778 121.538 119.800 -0.065 0.000 2.520 38 Q HA -0.054 4.288 4.340 0.003 0.000 0.320 38 Q C 0.195 175.998 176.000 -0.328 0.000 1.104 38 Q CA 1.302 57.036 55.803 -0.114 0.000 1.062 38 Q CB 0.044 28.864 28.738 0.137 0.000 1.005 38 Q HN 0.473 nan 8.270 nan 0.000 0.390 39 E N 3.189 122.955 120.200 -0.723 0.000 2.354 39 E HA 0.219 4.571 4.350 0.003 0.000 0.283 39 E C -1.836 174.314 176.600 -0.751 0.000 0.938 39 E CA -0.867 55.198 56.400 -0.557 0.000 0.777 39 E CB 1.083 30.603 29.700 -0.300 0.000 1.222 39 E HN 0.378 nan 8.360 nan 0.000 0.423 40 L N 5.377 126.333 121.223 -0.445 0.000 2.360 40 L HA 0.240 4.582 4.340 0.003 0.000 0.276 40 L C -0.149 176.639 176.870 -0.136 0.000 1.121 40 L CA 0.513 55.204 54.840 -0.249 0.000 0.845 40 L CB 0.579 42.601 42.059 -0.062 0.000 1.143 40 L HN 0.839 nan 8.230 nan 0.000 0.452 41 L N 3.503 124.675 121.223 -0.085 0.000 2.265 41 L HA 0.246 4.587 4.340 0.003 0.000 0.195 41 L C 0.255 177.138 176.870 0.022 0.000 1.083 41 L CA 0.320 55.138 54.840 -0.037 0.000 0.798 41 L CB 0.174 42.205 42.059 -0.047 0.000 0.989 41 L HN 0.609 nan 8.230 nan 0.000 0.472 42 c N -2.138 116.500 118.600 0.064 0.000 3.284 42 c HA 0.604 5.176 4.570 0.003 0.000 0.348 42 c C 0.453 174.639 174.090 0.161 0.000 1.448 42 c CA -1.040 55.343 56.329 0.091 0.000 1.223 42 c CB 0.799 43.326 42.510 0.027 0.000 1.588 42 c HN 0.452 nan 8.230 nan 0.000 0.451 43 G N -0.194 108.702 108.800 0.160 0.000 2.525 43 G HA2 0.836 4.798 3.960 0.003 0.000 0.287 43 G HA3 0.836 4.798 3.960 0.003 0.000 0.287 43 G C -0.448 174.548 174.900 0.160 0.000 1.350 43 G CA 0.484 45.699 45.100 0.191 0.000 1.039 43 G HN 1.625 nan 8.290 nan 0.000 0.513 44 A N -1.869 121.054 122.820 0.172 0.000 2.573 44 A HA 0.798 5.120 4.320 0.003 0.000 0.310 44 A C -0.792 176.906 177.584 0.190 0.000 1.142 44 A CA 0.044 52.181 52.037 0.165 0.000 0.620 44 A CB 0.991 20.084 19.000 0.156 0.000 1.382 44 A HN 1.560 nan 8.150 nan 0.000 0.545 45 S N -0.780 115.035 115.700 0.192 0.000 2.614 45 S HA 0.556 5.027 4.470 0.003 0.000 0.275 45 S C -1.880 172.844 174.600 0.207 0.000 1.161 45 S CA -0.381 57.947 58.200 0.213 0.000 0.969 45 S CB 1.050 64.351 63.200 0.169 0.000 1.059 45 S HN 1.469 nan 8.310 nan 0.000 0.482 46 L N 6.901 128.271 121.223 0.245 0.000 2.265 46 L HA 0.597 4.938 4.340 0.003 0.000 0.288 46 L C 0.569 177.551 176.870 0.188 0.000 1.058 46 L CA 0.129 55.097 54.840 0.215 0.000 0.809 46 L CB 0.708 42.896 42.059 0.216 0.000 1.179 46 L HN 0.791 nan 8.230 nan 0.000 0.429 47 I N 1.121 121.791 120.570 0.168 0.000 4.082 47 I HA 0.385 4.556 4.170 0.003 0.000 0.337 47 I C 0.492 176.671 176.117 0.103 0.000 1.352 47 I CA 0.434 61.798 61.300 0.107 0.000 1.097 47 I CB -0.085 37.974 38.000 0.099 0.000 1.048 47 I HN 0.640 nan 8.210 nan 0.000 0.393 48 S N 1.234 117.025 115.700 0.152 0.000 4.006 48 S HA 0.199 4.670 4.470 0.003 0.000 0.292 48 S C -0.439 174.248 174.600 0.146 0.000 1.069 48 S CA 0.262 58.548 58.200 0.145 0.000 1.237 48 S CB 0.448 63.772 63.200 0.207 0.000 1.706 48 S HN 0.340 nan 8.310 nan 0.000 0.569 49 D N -0.388 120.102 120.400 0.150 0.000 2.479 49 D HA 0.339 4.981 4.640 0.003 0.000 0.218 49 D C 0.952 177.300 176.300 0.079 0.000 1.177 49 D CA -0.281 53.786 54.000 0.111 0.000 0.830 49 D CB 0.177 41.034 40.800 0.096 0.000 1.014 49 D HN 0.623 nan 8.370 nan 0.000 0.503 50 R N -1.657 118.897 120.500 0.090 0.000 2.435 50 R HA 0.188 4.529 4.340 0.003 0.000 0.276 50 R C -1.191 174.932 176.300 -0.294 0.000 0.866 50 R CA -0.561 55.490 56.100 -0.081 0.000 1.085 50 R CB -0.312 29.929 30.300 -0.098 0.000 1.751 50 R HN 0.034 nan 8.270 nan 0.000 0.463 51 W N 1.498 122.826 121.300 0.047 0.000 2.587 51 W HA 0.641 5.302 4.660 0.002 0.000 0.324 51 W C -0.612 175.945 176.519 0.064 0.000 1.040 51 W CA -0.839 56.537 57.345 0.053 0.000 1.222 51 W CB 2.187 31.673 29.460 0.042 0.000 1.381 51 W HN -0.153 nan 8.180 nan 0.000 0.483 52 V N 5.871 125.933 119.914 0.246 0.000 2.656 52 V HA 0.655 4.776 4.120 0.003 0.000 0.307 52 V C -1.614 174.619 176.094 0.232 0.000 1.051 52 V CA -1.148 61.274 62.300 0.203 0.000 0.893 52 V CB 1.766 33.666 31.823 0.129 0.000 0.999 52 V HN 0.421 nan 8.190 nan 0.000 0.426 53 L N 5.904 127.256 121.223 0.216 0.000 2.307 53 L HA 0.875 5.216 4.340 0.003 0.000 0.284 53 L C -0.102 176.882 176.870 0.189 0.000 1.023 53 L CA 0.779 55.750 54.840 0.219 0.000 0.810 53 L CB 1.886 44.070 42.059 0.207 0.000 1.231 53 L HN 0.882 nan 8.230 nan 0.000 0.423 54 T N 2.995 117.659 114.554 0.183 0.000 2.812 54 T HA 0.715 5.066 4.350 0.003 0.000 0.294 54 T C -1.084 173.684 174.700 0.113 0.000 1.159 54 T CA -0.176 62.006 62.100 0.136 0.000 1.008 54 T CB 1.420 70.346 68.868 0.096 0.000 1.289 54 T HN 0.793 nan 8.240 nan 0.000 0.514 55 A N 1.642 124.494 122.820 0.054 0.000 2.476 55 A HA 0.552 4.873 4.320 0.003 0.000 0.275 55 A C 1.719 179.254 177.584 -0.082 0.000 1.133 55 A CA 0.475 52.520 52.037 0.013 0.000 0.797 55 A CB -0.687 18.286 19.000 -0.045 0.000 1.081 55 A HN 1.228 nan 8.150 nan 0.000 0.510 56 A N 2.421 125.198 122.820 -0.071 0.000 1.954 56 A HA -0.284 4.038 4.320 0.003 0.000 0.222 56 A C 1.878 179.302 177.584 -0.266 0.000 1.199 56 A CA 2.198 54.088 52.037 -0.245 0.000 0.657 56 A CB -1.073 17.578 19.000 -0.582 0.000 0.823 56 A HN 1.175 nan 8.150 nan 0.000 0.463 57 H N -2.196 116.788 119.070 -0.144 0.000 2.555 57 H HA 0.012 4.569 4.556 0.002 0.000 0.269 57 H C 1.808 177.147 175.328 0.018 0.000 0.988 57 H CA 1.064 57.121 56.048 0.014 0.000 1.178 57 H CB -0.771 29.102 29.762 0.185 0.000 1.373 57 H HN 0.448 nan 8.280 nan 0.000 0.588 58 c N 1.258 119.625 118.600 -0.389 0.000 2.432 58 c HA 0.110 4.682 4.570 0.003 0.000 0.280 58 c C 1.645 175.681 174.090 -0.090 0.000 1.353 58 c CA -0.034 56.141 56.329 -0.258 0.000 1.766 58 c CB -0.741 41.645 42.510 -0.207 0.000 1.924 58 c HN 0.373 nan 8.230 nan 0.000 0.509 59 L N 0.329 121.510 121.223 -0.070 0.000 2.448 59 L HA 0.421 4.762 4.340 0.003 0.000 0.258 59 L C 0.765 177.617 176.870 -0.031 0.000 1.104 59 L CA -0.085 54.731 54.840 -0.039 0.000 0.800 59 L CB 0.509 42.550 42.059 -0.030 0.000 1.241 59 L HN 0.163 nan 8.230 nan 0.000 0.472 60 T N -3.240 111.298 114.554 -0.026 0.000 2.938 60 T HA 0.334 4.685 4.350 0.003 0.000 0.285 60 T C 1.191 175.871 174.700 -0.032 0.000 1.028 60 T CA -0.281 61.802 62.100 -0.028 0.000 1.005 60 T CB 1.470 70.323 68.868 -0.024 0.000 1.157 60 T HN 0.404 nan 8.240 nan 0.000 0.550 61 V N -0.541 119.347 119.914 -0.043 0.000 2.313 61 V HA -0.248 3.873 4.120 0.003 0.000 0.253 61 V C 2.005 178.078 176.094 -0.035 0.000 1.070 61 V CA 2.297 64.567 62.300 -0.049 0.000 1.057 61 V CB -1.225 30.559 31.823 -0.065 0.000 0.653 61 V HN 0.874 nan 8.190 nan 0.000 0.450 62 D N 0.528 120.910 120.400 -0.030 0.000 2.097 62 D HA -0.156 4.485 4.640 0.003 0.000 0.197 62 D C 1.911 178.202 176.300 -0.016 0.000 0.984 62 D CA 1.875 55.862 54.000 -0.023 0.000 0.826 62 D CB -0.407 40.381 40.800 -0.021 0.000 0.973 62 D HN 0.536 nan 8.370 nan 0.000 0.460 63 D N 0.138 120.527 120.400 -0.018 0.000 2.228 63 D HA -0.089 4.552 4.640 0.003 0.000 0.203 63 D C 0.661 176.956 176.300 -0.008 0.000 0.988 63 D CA 0.933 54.923 54.000 -0.018 0.000 0.864 63 D CB 0.053 40.838 40.800 -0.025 0.000 0.928 63 D HN 0.260 nan 8.370 nan 0.000 0.469 64 L N -2.150 119.074 121.223 0.001 0.000 2.357 64 L HA 0.720 5.062 4.340 0.003 0.000 0.244 64 L C -1.468 175.426 176.870 0.041 0.000 1.115 64 L CA -1.870 52.988 54.840 0.031 0.000 0.919 64 L CB 0.525 42.598 42.059 0.022 0.000 1.532 64 L HN -0.163 nan 8.230 nan 0.000 0.416 65 L N -1.193 120.079 121.223 0.082 0.000 2.611 65 L HA 0.858 5.199 4.340 0.003 0.000 0.260 65 L C -0.300 176.617 176.870 0.079 0.000 0.924 65 L CA -0.833 54.038 54.840 0.051 0.000 0.901 65 L CB 0.787 42.858 42.059 0.021 0.000 1.369 65 L HN 0.780 nan 8.230 nan 0.000 0.415 66 V N 0.486 120.428 119.914 0.047 0.000 3.214 66 V HA 0.806 4.928 4.120 0.003 0.000 0.306 66 V C -0.170 175.942 176.094 0.030 0.000 1.078 66 V CA -0.417 61.922 62.300 0.066 0.000 1.077 66 V CB 1.389 33.251 31.823 0.065 0.000 1.121 66 V HN 0.950 nan 8.190 nan 0.000 0.468 67 R N 2.754 123.285 120.500 0.050 0.000 2.539 67 R HA 0.582 4.923 4.340 0.003 0.000 0.295 67 R C -1.703 174.648 176.300 0.085 0.000 1.138 67 R CA -0.446 55.665 56.100 0.018 0.000 0.936 67 R CB 1.178 31.436 30.300 -0.070 0.000 1.182 67 R HN 0.724 nan 8.270 nan 0.000 0.459 68 I N 0.300 120.920 120.570 0.084 0.000 2.676 68 I HA 0.532 4.704 4.170 0.003 0.000 0.309 68 I C 1.082 177.263 176.117 0.106 0.000 0.990 68 I CA -0.371 60.997 61.300 0.114 0.000 1.168 68 I CB 1.509 39.572 38.000 0.105 0.000 1.343 68 I HN 0.751 nan 8.210 nan 0.000 0.482 69 G N 2.606 111.479 108.800 0.121 0.000 2.438 69 G HA2 -0.175 3.787 3.960 0.003 0.000 0.272 69 G HA3 -0.175 3.787 3.960 0.003 0.000 0.272 69 G C -0.274 174.678 174.900 0.087 0.000 0.991 69 G CA -0.200 44.967 45.100 0.111 0.000 1.348 69 G HN 0.614 nan 8.290 nan 0.000 0.483 70 K N -0.834 119.670 120.400 0.173 0.000 2.054 70 K HA 0.770 5.092 4.320 0.003 0.000 0.248 70 K C 0.429 177.251 176.600 0.369 0.000 1.019 70 K CA -0.535 55.882 56.287 0.216 0.000 0.855 70 K CB 1.659 34.309 32.500 0.250 0.000 1.473 70 K HN 0.424 nan 8.250 nan 0.000 0.483 71 H N -1.200 118.066 119.070 0.327 0.000 1.795 71 H HA 0.048 4.606 4.556 0.003 0.000 0.117 71 H C -0.797 174.769 175.328 0.396 0.000 1.132 71 H CA 0.385 56.645 56.048 0.354 0.000 0.513 71 H CB 0.068 29.904 29.762 0.123 0.000 0.352 71 H HN 0.333 nan 8.280 nan 0.000 0.221 72 S N 1.350 117.196 115.700 0.244 0.000 2.475 72 S HA 0.254 4.725 4.470 0.003 0.000 0.281 72 S C 1.223 175.720 174.600 -0.172 0.000 1.198 72 S CA -0.205 58.031 58.200 0.060 0.000 1.063 72 S CB 0.791 64.025 63.200 0.057 0.000 0.972 72 S HN 0.527 nan 8.310 nan 0.000 0.486 73 R N 3.094 123.373 120.500 -0.369 0.000 2.193 73 R HA 0.025 4.367 4.340 0.003 0.000 0.213 73 R C 1.245 177.373 176.300 -0.287 0.000 1.055 73 R CA 1.043 56.757 56.100 -0.643 0.000 0.995 73 R CB -1.111 28.721 30.300 -0.780 0.000 0.893 73 R HN 0.553 nan 8.270 nan 0.000 0.459 74 T N 1.042 115.503 114.554 -0.155 0.000 2.793 74 T HA 0.024 4.375 4.350 0.003 0.000 0.228 74 T C 0.704 175.368 174.700 -0.061 0.000 1.086 74 T CA 0.292 62.346 62.100 -0.077 0.000 1.743 74 T CB -0.105 68.740 68.868 -0.037 0.000 1.187 74 T HN 0.069 nan 8.240 nan 0.000 0.404 75 R N 1.103 121.584 120.500 -0.032 0.000 2.784 75 R HA 0.241 4.582 4.340 0.003 0.000 0.266 75 R C 0.270 176.586 176.300 0.026 0.000 1.044 75 R CA -0.342 55.756 56.100 -0.003 0.000 1.151 75 R CB -0.261 30.037 30.300 -0.003 0.000 1.037 75 R HN 0.450 nan 8.270 nan 0.000 0.478 76 Y N 2.116 122.353 120.300 -0.105 0.000 2.557 76 Y HA 0.046 4.598 4.550 0.003 0.000 0.436 76 Y C 1.618 177.459 175.900 -0.098 0.000 1.403 76 Y CA 0.138 58.166 58.100 -0.119 0.000 1.960 76 Y CB 0.439 38.830 38.460 -0.114 0.000 1.785 76 Y HN 0.675 nan 8.280 nan 0.000 0.640 77 R N -1.423 118.476 120.500 -1.002 0.000 3.054 77 R HA 0.176 4.517 4.340 0.003 0.000 0.112 77 R C 1.519 177.607 176.300 -0.354 0.000 0.821 77 R CA 0.035 55.675 56.100 -0.767 0.000 2.011 77 R CB -0.120 29.861 30.300 -0.532 0.000 1.632 77 R HN 0.424 nan 8.270 nan 0.000 0.493 78 K N 1.632 121.856 120.400 -0.293 0.000 2.063 78 K HA -0.091 4.231 4.320 0.003 0.000 0.208 78 K C 2.033 178.521 176.600 -0.187 0.000 1.048 78 K CA 2.502 58.670 56.287 -0.199 0.000 0.928 78 K CB 0.114 32.501 32.500 -0.189 0.000 0.713 78 K HN 0.284 nan 8.250 nan 0.000 0.442 79 V N -2.019 117.740 119.914 -0.258 0.000 3.359 79 V HA 0.136 4.258 4.120 0.003 0.000 0.245 79 V C 0.623 176.643 176.094 -0.124 0.000 1.247 79 V CA -0.259 61.891 62.300 -0.249 0.000 1.145 79 V CB 0.148 31.599 31.823 -0.621 0.000 0.906 79 V HN 0.099 nan 8.190 nan 0.000 0.464 80 E N 2.587 122.711 120.200 -0.126 0.000 2.417 80 E HA 0.180 4.532 4.350 0.003 0.000 0.261 80 E C -0.778 175.866 176.600 0.073 0.000 1.000 80 E CA -0.124 56.274 56.400 -0.003 0.000 0.919 80 E CB 0.395 30.127 29.700 0.052 0.000 0.955 80 E HN 0.388 nan 8.360 nan 0.000 0.455 81 K N 4.518 124.959 120.400 0.069 0.000 2.323 81 K HA 0.390 4.712 4.320 0.003 0.000 0.259 81 K C -0.793 175.831 176.600 0.040 0.000 0.947 81 K CA -0.978 55.347 56.287 0.064 0.000 0.819 81 K CB 1.404 33.935 32.500 0.051 0.000 1.109 81 K HN 0.363 nan 8.250 nan 0.000 0.429 82 I N 1.055 121.633 120.570 0.013 0.000 2.354 82 I HA 0.258 4.430 4.170 0.003 0.000 0.292 82 I C 0.181 176.278 176.117 -0.034 0.000 0.989 82 I CA -0.018 61.257 61.300 -0.043 0.000 1.188 82 I CB 1.744 39.672 38.000 -0.121 0.000 1.342 82 I HN 0.437 nan 8.210 nan 0.000 0.457 83 S N 6.620 122.303 115.700 -0.028 0.000 2.536 83 S HA 0.727 5.199 4.470 0.003 0.000 0.287 83 S C -0.564 174.016 174.600 -0.033 0.000 1.101 83 S CA -0.752 57.431 58.200 -0.028 0.000 0.950 83 S CB 0.930 64.118 63.200 -0.020 0.000 1.056 83 S HN 0.445 nan 8.310 nan 0.000 0.481 84 M N 3.795 123.370 119.600 -0.041 0.000 2.314 84 M HA 0.417 4.899 4.480 0.003 0.000 0.342 84 M C -0.779 175.483 176.300 -0.062 0.000 1.171 84 M CA -0.418 54.855 55.300 -0.044 0.000 1.098 84 M CB 0.742 33.316 32.600 -0.043 0.000 1.559 84 M HN 0.406 nan 8.290 nan 0.000 0.459 85 L N 1.681 122.865 121.223 -0.066 0.000 2.331 85 L HA 0.115 4.457 4.340 0.003 0.000 0.278 85 L C 0.684 177.484 176.870 -0.116 0.000 1.106 85 L CA -0.239 54.541 54.840 -0.100 0.000 0.824 85 L CB 0.573 42.578 42.059 -0.089 0.000 1.142 85 L HN 0.743 nan 8.230 nan 0.000 0.443 86 D N 2.226 122.531 120.400 -0.159 0.000 2.165 86 D HA -0.012 4.630 4.640 0.003 0.000 0.213 86 D C 0.468 176.665 176.300 -0.172 0.000 0.983 86 D CA 1.167 55.076 54.000 -0.150 0.000 0.881 86 D CB 0.490 41.191 40.800 -0.166 0.000 1.028 86 D HN 0.439 nan 8.370 nan 0.000 0.457 87 K N -0.386 119.857 120.400 -0.263 0.000 2.385 87 K HA 0.541 4.863 4.320 0.003 0.000 0.248 87 K C -1.352 174.967 176.600 -0.468 0.000 0.955 87 K CA -0.760 55.324 56.287 -0.339 0.000 0.816 87 K CB 1.717 33.990 32.500 -0.379 0.000 1.250 87 K HN 0.070 nan 8.250 nan 0.000 0.434 88 I N 3.093 123.403 120.570 -0.433 0.000 2.474 88 I HA 0.320 4.492 4.170 0.003 0.000 0.294 88 I C -1.422 174.503 176.117 -0.320 0.000 1.005 88 I CA -0.833 60.280 61.300 -0.312 0.000 1.113 88 I CB 1.269 39.200 38.000 -0.114 0.000 1.289 88 I HN 0.673 nan 8.210 nan 0.000 0.436 89 Y N 7.069 127.469 120.300 0.167 0.000 2.447 89 Y HA 0.434 4.985 4.550 0.002 0.000 0.325 89 Y C -0.432 175.683 175.900 0.359 0.000 0.976 89 Y CA -0.978 57.280 58.100 0.264 0.000 1.280 89 Y CB 1.263 39.885 38.460 0.270 0.000 1.104 89 Y HN 0.317 nan 8.280 nan 0.000 0.486 90 I N 2.306 123.135 120.570 0.431 0.000 2.676 90 I HA 0.178 4.350 4.170 0.003 0.000 0.309 90 I C 0.289 176.551 176.117 0.241 0.000 0.990 90 I CA -0.806 60.646 61.300 0.253 0.000 1.168 90 I CB 0.542 38.605 38.000 0.105 0.000 1.343 90 I HN 0.516 nan 8.210 nan 0.000 0.482 91 H N 5.712 124.657 119.070 -0.209 0.000 2.683 91 H HA 0.195 4.752 4.556 0.002 0.000 0.339 91 H C -2.002 173.234 175.328 -0.155 0.000 1.081 91 H CA -1.858 53.839 56.048 -0.586 0.000 1.432 91 H CB 1.411 30.668 29.762 -0.841 0.000 1.462 91 H HN 0.326 nan 8.280 nan 0.000 0.557 92 P HA -0.096 nan 4.420 nan 0.000 0.208 92 P C 0.654 178.102 177.300 0.246 0.000 1.195 92 P CA 1.475 64.720 63.100 0.242 0.000 0.927 92 P CB 0.195 31.988 31.700 0.156 0.000 0.778 93 R N -1.139 119.493 120.500 0.220 0.000 2.845 93 R HA -0.038 4.303 4.340 0.003 0.000 0.220 93 R C 0.099 176.308 176.300 -0.152 0.000 1.528 93 R CA -0.128 55.953 56.100 -0.031 0.000 1.374 93 R CB -1.356 28.892 30.300 -0.086 0.000 1.104 93 R HN 0.299 nan 8.270 nan 0.000 0.510 94 Y N 1.358 121.572 120.300 -0.142 0.000 2.436 94 Y HA 0.122 4.673 4.550 0.002 0.000 0.343 94 Y C -0.448 175.445 175.900 -0.011 0.000 1.008 94 Y CA -1.681 56.358 58.100 -0.102 0.000 1.241 94 Y CB 0.271 38.748 38.460 0.029 0.000 1.153 94 Y HN -0.085 nan 8.280 nan 0.000 0.521 95 N N 7.913 126.339 118.700 -0.457 0.000 2.546 95 N HA 0.161 4.903 4.740 0.003 0.000 0.238 95 N C -0.903 174.204 175.510 -0.672 0.000 0.984 95 N CA -0.771 51.948 53.050 -0.552 0.000 0.935 95 N CB 0.212 38.483 38.487 -0.360 0.000 1.122 95 N HN 0.684 nan 8.380 nan 0.000 0.510 96 W N 4.445 125.306 121.300 -0.730 0.000 2.564 96 W HA 0.325 4.986 4.660 0.001 0.000 0.414 96 W C 0.735 177.064 176.519 -0.317 0.000 0.700 96 W CA -0.651 56.375 57.345 -0.531 0.000 2.430 96 W CB -0.747 28.439 29.460 -0.457 0.000 1.529 96 W HN 0.645 nan 8.180 nan 0.000 0.795 97 E N 2.980 122.890 120.200 -0.482 0.000 2.434 97 E HA -0.379 3.972 4.350 0.003 0.000 0.245 97 E C 1.029 177.423 176.600 -0.343 0.000 1.097 97 E CA 3.076 59.266 56.400 -0.349 0.000 1.123 97 E CB -0.306 29.206 29.700 -0.313 0.000 0.977 97 E HN 0.482 nan 8.360 nan 0.000 0.480 98 N N -1.272 117.206 118.700 -0.370 0.000 2.193 98 N HA 0.024 4.766 4.740 0.003 0.000 0.236 98 N C -0.217 175.017 175.510 -0.460 0.000 1.347 98 N CA 0.251 53.028 53.050 -0.456 0.000 0.812 98 N CB -0.102 38.137 38.487 -0.413 0.000 1.297 98 N HN 0.283 nan 8.380 nan 0.000 0.499 99 L N 0.704 121.742 121.223 -0.308 0.000 3.632 99 L HA -0.218 4.123 4.340 0.003 0.000 0.510 99 L C -0.943 175.950 176.870 0.039 0.000 1.299 99 L CA 0.534 55.321 54.840 -0.088 0.000 0.829 99 L CB -1.432 40.574 42.059 -0.090 0.000 1.559 99 L HN 0.266 nan 8.230 nan 0.000 0.857 100 D N 1.401 121.780 120.400 -0.034 0.000 2.225 100 D HA 0.459 5.101 4.640 0.003 0.000 0.249 100 D C 0.759 177.104 176.300 0.075 0.000 1.052 100 D CA -0.174 53.828 54.000 0.003 0.000 0.909 100 D CB 0.662 41.403 40.800 -0.099 0.000 1.186 100 D HN 0.192 nan 8.370 nan 0.000 0.431 101 R N 1.697 122.202 120.500 0.009 0.000 3.525 101 R HA -0.232 4.110 4.340 0.003 0.000 0.276 101 R C -0.717 175.625 176.300 0.070 0.000 1.116 101 R CA 0.373 56.392 56.100 -0.136 0.000 0.745 101 R CB -2.768 27.084 30.300 -0.747 0.000 1.185 101 R HN 0.527 nan 8.270 nan 0.000 0.454 102 D N 0.950 121.482 120.400 0.220 0.000 2.541 102 D HA 0.377 5.019 4.640 0.003 0.000 0.231 102 D C 0.121 176.491 176.300 0.115 0.000 1.163 102 D CA 0.098 54.220 54.000 0.203 0.000 1.077 102 D CB -0.009 41.019 40.800 0.380 0.000 1.110 102 D HN 0.455 nan 8.370 nan 0.000 0.499 103 I N 0.966 121.555 120.570 0.032 0.000 2.827 103 I HA 0.686 4.857 4.170 0.003 0.000 0.298 103 I C -1.866 174.354 176.117 0.171 0.000 1.235 103 I CA -0.740 60.651 61.300 0.152 0.000 1.021 103 I CB 1.790 39.956 38.000 0.277 0.000 1.259 103 I HN 0.264 nan 8.210 nan 0.000 0.427 104 A N 6.288 129.276 122.820 0.280 0.000 2.549 104 A HA 0.781 5.102 4.320 0.003 0.000 0.297 104 A C -2.224 175.592 177.584 0.387 0.000 1.061 104 A CA -0.433 51.818 52.037 0.356 0.000 0.690 104 A CB 1.755 20.854 19.000 0.166 0.000 1.287 104 A HN 0.514 nan 8.150 nan 0.000 0.402 105 L N 1.422 122.926 121.223 0.469 0.000 2.317 105 L HA 0.671 5.013 4.340 0.003 0.000 0.281 105 L C -0.713 176.364 176.870 0.345 0.000 1.024 105 L CA -0.044 55.065 54.840 0.448 0.000 0.810 105 L CB 1.529 43.904 42.059 0.528 0.000 1.240 105 L HN 0.637 nan 8.230 nan 0.000 0.427 106 L N 4.165 125.524 121.223 0.227 0.000 2.356 106 L HA 0.524 4.865 4.340 0.003 0.000 0.277 106 L C -0.206 176.515 176.870 -0.248 0.000 0.996 106 L CA -0.755 54.076 54.840 -0.015 0.000 0.822 106 L CB 1.665 43.725 42.059 0.003 0.000 1.256 106 L HN 0.419 nan 8.230 nan 0.000 0.413 107 K N 4.209 124.307 120.400 -0.503 0.000 2.299 107 K HA 0.294 4.616 4.320 0.003 0.000 0.268 107 K C -0.810 175.515 176.600 -0.459 0.000 1.075 107 K CA -0.907 54.884 56.287 -0.826 0.000 0.936 107 K CB 0.838 32.755 32.500 -0.971 0.000 1.228 107 K HN 0.375 nan 8.250 nan 0.000 0.454 108 L N 3.869 124.872 121.223 -0.366 0.000 2.578 108 L HA -0.081 4.261 4.340 0.003 0.000 0.279 108 L C 1.710 178.472 176.870 -0.180 0.000 1.227 108 L CA 0.557 55.273 54.840 -0.207 0.000 0.900 108 L CB 0.087 42.061 42.059 -0.143 0.000 1.144 108 L HN 0.549 nan 8.230 nan 0.000 0.496 109 K N 2.999 123.322 120.400 -0.127 0.000 2.160 109 K HA -0.138 4.183 4.320 0.003 0.000 0.206 109 K C 0.406 176.960 176.600 -0.076 0.000 1.047 109 K CA 1.434 57.662 56.287 -0.098 0.000 0.930 109 K CB 0.112 32.568 32.500 -0.072 0.000 0.720 109 K HN 0.715 nan 8.250 nan 0.000 0.450 110 R N -0.363 120.097 120.500 -0.066 0.000 2.564 110 R HA 0.387 4.729 4.340 0.003 0.000 0.284 110 R C -2.819 173.459 176.300 -0.037 0.000 1.031 110 R CA -1.787 54.288 56.100 -0.043 0.000 0.904 110 R CB 1.551 31.835 30.300 -0.027 0.000 1.199 110 R HN -0.176 nan 8.270 nan 0.000 0.443 111 P HA 0.058 nan 4.420 nan 0.000 0.267 111 P C 0.012 177.318 177.300 0.011 0.000 1.205 111 P CA -0.096 63.002 63.100 -0.004 0.000 0.765 111 P CB 0.698 32.407 31.700 0.015 0.000 0.828 112 I N 0.167 120.750 120.570 0.022 0.000 2.677 112 I HA 0.421 4.593 4.170 0.003 0.000 0.305 112 I C 0.246 176.390 176.117 0.045 0.000 0.988 112 I CA -1.200 60.119 61.300 0.032 0.000 1.260 112 I CB 0.985 39.008 38.000 0.039 0.000 1.410 112 I HN 0.242 nan 8.210 nan 0.000 0.523 113 E N 5.939 126.165 120.200 0.043 0.000 2.194 113 E HA 0.419 4.770 4.350 0.003 0.000 0.284 113 E C -1.072 175.563 176.600 0.058 0.000 1.035 113 E CA -0.666 55.761 56.400 0.046 0.000 0.836 113 E CB 1.125 30.846 29.700 0.035 0.000 1.070 113 E HN 0.595 nan 8.360 nan 0.000 0.401 114 L N 3.372 124.636 121.223 0.068 0.000 2.410 114 L HA 0.241 4.583 4.340 0.003 0.000 0.273 114 L C 0.535 177.430 176.870 0.041 0.000 1.144 114 L CA -0.439 54.449 54.840 0.081 0.000 0.863 114 L CB 0.274 42.410 42.059 0.128 0.000 1.140 114 L HN 0.770 nan 8.230 nan 0.000 0.463 115 S N 0.593 116.318 115.700 0.042 0.000 2.776 115 S HA 0.310 4.781 4.470 0.003 0.000 0.306 115 S C 0.414 174.953 174.600 -0.101 0.000 1.114 115 S CA -0.875 57.331 58.200 0.010 0.000 0.973 115 S CB 1.551 64.820 63.200 0.115 0.000 1.250 115 S HN 0.590 nan 8.310 nan 0.000 0.549 116 D N -0.182 120.059 120.400 -0.265 0.000 2.371 116 D HA 0.062 4.703 4.640 0.003 0.000 0.234 116 D C -0.082 175.777 176.300 -0.736 0.000 1.049 116 D CA 0.949 54.618 54.000 -0.551 0.000 0.907 116 D CB -0.203 40.150 40.800 -0.745 0.000 0.891 116 D HN 0.583 nan 8.370 nan 0.000 0.531 117 Y N -1.083 119.177 120.300 -0.068 0.000 2.499 117 Y HA 0.303 4.855 4.550 0.002 0.000 0.253 117 Y C 0.729 176.598 175.900 -0.052 0.000 1.105 117 Y CA -0.274 57.782 58.100 -0.074 0.000 1.240 117 Y CB 0.871 39.297 38.460 -0.056 0.000 1.289 117 Y HN -0.188 nan 8.280 nan 0.000 0.534 118 I N 0.476 121.112 120.570 0.111 0.000 2.905 118 I HA 0.152 4.324 4.170 0.003 0.000 0.297 118 I C -0.438 175.771 176.117 0.155 0.000 1.358 118 I CA -0.062 61.306 61.300 0.112 0.000 0.975 118 I CB 0.222 38.291 38.000 0.116 0.000 1.857 118 I HN 0.155 nan 8.210 nan 0.000 0.612 119 H N 4.353 123.417 119.070 -0.010 0.000 2.499 119 H HA 0.499 5.056 4.556 0.003 0.000 0.340 119 H C -2.495 172.950 175.328 0.195 0.000 1.148 119 H CA -2.242 53.837 56.048 0.051 0.000 1.215 119 H CB 2.283 32.043 29.762 -0.003 0.000 1.529 119 H HN 0.095 nan 8.280 nan 0.000 0.510 120 P HA 0.034 nan 4.420 nan 0.000 0.276 120 P C -0.706 176.682 177.300 0.148 0.000 1.261 120 P CA -0.329 62.822 63.100 0.085 0.000 0.800 120 P CB 2.053 33.754 31.700 0.001 0.000 1.066 121 V N 0.365 120.290 119.914 0.020 0.000 3.093 121 V HA 0.418 4.540 4.120 0.003 0.000 0.320 121 V C -0.358 175.524 176.094 -0.354 0.000 1.093 121 V CA -0.600 61.415 62.300 -0.475 0.000 1.016 121 V CB 1.668 32.827 31.823 -1.107 0.000 1.096 121 V HN 0.693 nan 8.190 nan 0.000 0.452 122 C N 3.644 122.657 119.300 -0.479 0.000 2.351 122 C HA 0.585 5.046 4.460 0.003 0.000 0.359 122 C C -0.004 174.865 174.990 -0.202 0.000 1.193 122 C CA -0.939 57.831 59.018 -0.413 0.000 2.270 122 C CB 0.508 27.725 27.740 -0.871 0.000 2.369 122 C HN 0.732 nan 8.230 nan 0.000 0.553 123 L N 4.101 125.326 121.223 0.003 0.000 2.307 123 L HA 0.373 4.714 4.340 0.003 0.000 0.282 123 L C -1.779 175.301 176.870 0.350 0.000 1.051 123 L CA -1.448 53.484 54.840 0.153 0.000 0.804 123 L CB 1.145 43.275 42.059 0.119 0.000 1.197 123 L HN 0.471 nan 8.230 nan 0.000 0.431 124 P HA -0.140 nan 4.420 nan 0.000 0.269 124 P C -1.132 176.089 177.300 -0.132 0.000 1.185 124 P CA 0.200 63.300 63.100 -0.000 0.000 0.769 124 P CB 0.791 32.493 31.700 0.002 0.000 0.809 125 D N 0.856 120.970 120.400 -0.478 0.000 2.198 125 D HA 0.164 4.806 4.640 0.003 0.000 0.247 125 D C 1.157 177.058 176.300 -0.666 0.000 1.010 125 D CA -0.713 53.041 54.000 -0.409 0.000 0.880 125 D CB 1.111 41.683 40.800 -0.380 0.000 1.209 125 D HN 0.060 nan 8.370 nan 0.000 0.451 126 K N 1.657 121.799 120.400 -0.431 0.000 2.228 126 K HA -0.236 4.085 4.320 0.003 0.000 0.205 126 K C 1.472 177.871 176.600 -0.335 0.000 1.045 126 K CA 1.524 57.594 56.287 -0.361 0.000 0.931 126 K CB -0.198 32.302 32.500 0.001 0.000 0.727 126 K HN 0.297 nan 8.250 nan 0.000 0.458 127 Q N 0.268 119.887 119.800 -0.301 0.000 2.442 127 Q HA 0.145 4.487 4.340 0.003 0.000 0.228 127 Q C -0.229 175.585 176.000 -0.311 0.000 0.902 127 Q CA 0.486 56.149 55.803 -0.233 0.000 0.933 127 Q CB 0.639 29.282 28.738 -0.158 0.000 1.071 127 Q HN 0.259 nan 8.270 nan 0.000 0.562 128 T N 1.841 116.145 114.554 -0.416 0.000 2.817 128 T HA 0.243 4.595 4.350 0.003 0.000 0.295 128 T C 0.633 175.013 174.700 -0.533 0.000 0.958 128 T CA 0.611 62.405 62.100 -0.510 0.000 1.157 128 T CB 0.430 68.827 68.868 -0.785 0.000 0.898 128 T HN 0.421 nan 8.240 nan 0.000 0.536 129 L N 1.094 122.084 121.223 -0.389 0.000 2.198 129 L HA -0.163 4.179 4.340 0.003 0.000 0.476 129 L C 0.748 177.450 176.870 -0.281 0.000 0.710 129 L CA 0.566 55.147 54.840 -0.431 0.000 3.209 129 L CB -1.020 40.779 42.059 -0.433 0.000 0.666 129 L HN 0.529 nan 8.230 nan 0.000 0.766 130 L N 3.255 124.246 121.223 -0.387 0.000 2.388 130 L HA 0.100 4.442 4.340 0.003 0.000 0.252 130 L C -0.171 176.523 176.870 -0.293 0.000 1.357 130 L CA 0.399 55.054 54.840 -0.307 0.000 1.214 130 L CB -0.576 41.289 42.059 -0.323 0.000 1.392 130 L HN 0.175 nan 8.230 nan 0.000 0.432 131 H N 1.255 120.433 119.070 0.180 0.000 2.667 131 H HA 0.362 4.920 4.556 0.003 0.000 0.353 131 H C 0.008 175.195 175.328 -0.235 0.000 1.072 131 H CA -1.060 54.964 56.048 -0.040 0.000 1.214 131 H CB 1.822 31.511 29.762 -0.121 0.000 1.600 131 H HN 0.403 nan 8.280 nan 0.000 0.527 132 A N 1.502 124.265 122.820 -0.094 0.000 2.580 132 A HA 0.369 4.690 4.320 0.003 0.000 0.244 132 A C 1.423 178.828 177.584 -0.298 0.000 1.045 132 A CA 1.373 53.309 52.037 -0.169 0.000 0.761 132 A CB -0.557 18.359 19.000 -0.140 0.000 0.962 132 A HN 1.096 nan 8.150 nan 0.000 0.512 133 G N 1.824 110.471 108.800 -0.254 0.000 2.612 133 G HA2 -0.145 3.817 3.960 0.003 0.000 0.200 133 G HA3 -0.145 3.817 3.960 0.003 0.000 0.200 133 G C 0.057 174.860 174.900 -0.161 0.000 1.053 133 G CA -0.121 44.813 45.100 -0.276 0.000 0.707 133 G HN 0.689 nan 8.290 nan 0.000 0.497 134 F N 2.729 122.650 119.950 -0.048 0.000 2.518 134 F HA 0.539 5.067 4.527 0.002 0.000 0.359 134 F C 1.124 176.895 175.800 -0.049 0.000 1.118 134 F CA -0.151 57.819 58.000 -0.050 0.000 1.287 134 F CB 0.676 39.642 39.000 -0.057 0.000 1.132 134 F HN -0.012 nan 8.300 nan 0.000 0.587 135 K N 1.496 121.993 120.400 0.161 0.000 2.156 135 K HA 0.622 4.944 4.320 0.003 0.000 0.271 135 K C 0.408 177.000 176.600 -0.013 0.000 0.995 135 K CA -0.562 55.767 56.287 0.071 0.000 0.890 135 K CB 1.563 34.097 32.500 0.058 0.000 1.073 135 K HN 0.818 nan 8.250 nan 0.000 0.454 136 G N 1.353 110.095 108.800 -0.096 0.000 2.887 136 G HA2 0.510 4.471 3.960 0.003 0.000 0.277 136 G HA3 0.510 4.471 3.960 0.003 0.000 0.277 136 G C -1.217 173.421 174.900 -0.438 0.000 1.346 136 G CA -0.607 44.152 45.100 -0.568 0.000 1.058 136 G HN 0.508 nan 8.290 nan 0.000 0.535 137 R N -0.838 119.340 120.500 -0.537 0.000 2.561 137 R HA 0.585 4.927 4.340 0.003 0.000 0.297 137 R C -1.664 174.577 176.300 -0.099 0.000 0.969 137 R CA -0.408 55.602 56.100 -0.150 0.000 0.879 137 R CB 2.078 32.422 30.300 0.073 0.000 1.178 137 R HN 0.317 nan 8.270 nan 0.000 0.445 138 V N 3.304 123.263 119.914 0.075 0.000 2.495 138 V HA 0.550 4.671 4.120 0.003 0.000 0.298 138 V C -0.267 175.890 176.094 0.106 0.000 1.031 138 V CA -0.600 61.817 62.300 0.195 0.000 0.871 138 V CB 1.886 33.927 31.823 0.362 0.000 0.988 138 V HN 0.988 nan 8.190 nan 0.000 0.432 139 T N 0.679 115.278 114.554 0.075 0.000 2.909 139 T HA 0.955 5.306 4.350 0.003 0.000 0.299 139 T C -0.258 174.389 174.700 -0.088 0.000 1.073 139 T CA -0.208 61.864 62.100 -0.046 0.000 0.999 139 T CB 2.128 70.934 68.868 -0.102 0.000 1.098 139 T HN 1.464 nan 8.240 nan 0.000 0.477 140 G N 0.057 108.719 108.800 -0.230 0.000 2.322 140 G HA2 0.405 4.366 3.960 0.003 0.000 0.295 140 G HA3 0.405 4.366 3.960 0.003 0.000 0.295 140 G C -1.627 173.105 174.900 -0.280 0.000 1.369 140 G CA -0.836 44.127 45.100 -0.228 0.000 0.821 140 G HN 0.656 nan 8.290 nan 0.000 0.536 141 W N 1.597 122.924 121.300 0.046 0.000 2.616 141 W HA 0.462 5.123 4.660 0.002 0.000 0.419 141 W C 0.870 177.409 176.519 0.035 0.000 0.835 141 W CA -0.364 57.000 57.345 0.031 0.000 2.483 141 W CB 0.836 30.316 29.460 0.032 0.000 1.289 141 W HN 0.818 nan 8.180 nan 0.000 0.755 142 G N 0.745 109.652 108.800 0.177 0.000 2.621 142 G HA2 0.054 4.015 3.960 0.003 0.000 0.271 142 G HA3 0.054 4.015 3.960 0.003 0.000 0.271 142 G C 0.170 175.135 174.900 0.108 0.000 1.236 142 G CA -0.734 44.446 45.100 0.132 0.000 0.958 142 G HN 0.108 nan 8.290 nan 0.000 0.512 143 N N -0.144 118.606 118.700 0.085 0.000 2.294 143 N HA -0.056 4.685 4.740 0.003 0.000 0.263 143 N C 1.446 176.996 175.510 0.068 0.000 1.281 143 N CA -0.046 53.046 53.050 0.069 0.000 0.846 143 N CB 0.938 39.459 38.487 0.057 0.000 1.061 143 N HN 0.423 nan 8.380 nan 0.000 0.478 144 R N 1.757 122.296 120.500 0.065 0.000 2.200 144 R HA -0.054 4.288 4.340 0.003 0.000 0.234 144 R C 0.939 177.272 176.300 0.055 0.000 1.127 144 R CA 1.135 57.272 56.100 0.060 0.000 0.989 144 R CB 0.040 30.374 30.300 0.056 0.000 0.869 144 R HN 0.585 nan 8.270 nan 0.000 0.459 145 R N -0.320 120.213 120.500 0.055 0.000 2.789 145 R HA 0.073 4.414 4.340 0.003 0.000 0.279 145 R C -1.688 174.645 176.300 0.055 0.000 1.010 145 R CA -0.630 55.502 56.100 0.054 0.000 0.855 145 R CB 1.123 31.455 30.300 0.053 0.000 1.312 145 R HN -0.005 nan 8.270 nan 0.000 0.479 146 E N 1.010 121.246 120.200 0.059 0.000 2.283 146 E HA 0.262 4.614 4.350 0.003 0.000 0.278 146 E C -1.261 175.385 176.600 0.076 0.000 1.027 146 E CA -0.298 56.139 56.400 0.062 0.000 0.843 146 E CB 1.142 30.880 29.700 0.063 0.000 1.062 146 E HN 0.542 nan 8.360 nan 0.000 0.401 147 T N 2.171 116.767 114.554 0.069 0.000 2.848 147 T HA 0.185 4.537 4.350 0.003 0.000 0.285 147 T C 0.476 175.230 174.700 0.091 0.000 0.995 147 T CA -0.977 61.175 62.100 0.087 0.000 0.970 147 T CB 0.628 69.515 68.868 0.031 0.000 0.976 147 T HN 0.762 nan 8.240 nan 0.000 0.441 148 W N 4.998 126.307 121.300 0.015 0.000 3.315 148 W HA 0.047 4.708 4.660 0.003 0.000 0.263 148 W C 0.250 176.776 176.519 0.012 0.000 1.336 148 W CA 0.066 57.419 57.345 0.012 0.000 1.544 148 W CB -0.882 28.584 29.460 0.011 0.000 1.068 148 W HN 0.949 nan 8.180 nan 0.000 0.741 149 E N 0.638 120.833 120.200 -0.009 0.000 1.079 149 E HA -0.244 4.108 4.350 0.003 0.000 0.238 149 E C -0.365 176.241 176.600 0.010 0.000 0.891 149 E CA 0.861 57.261 56.400 -0.000 0.000 0.759 149 E CB -1.739 27.957 29.700 -0.007 0.000 0.929 149 E HN 0.306 nan 8.360 nan 0.000 0.277 150 V N 1.591 121.519 119.914 0.023 0.000 3.047 150 V HA 0.050 4.172 4.120 0.003 0.000 0.374 150 V C 0.095 176.219 176.094 0.051 0.000 1.399 150 V CA -0.380 61.940 62.300 0.033 0.000 1.251 150 V CB 0.183 32.023 31.823 0.029 0.000 1.228 150 V HN 0.354 nan 8.190 nan 0.000 0.589 151 Q N 1.937 121.772 119.800 0.059 0.000 2.180 151 Q HA 0.547 4.889 4.340 0.003 0.000 0.241 151 Q C -2.317 173.741 176.000 0.097 0.000 0.970 151 Q CA -1.741 54.118 55.803 0.093 0.000 0.919 151 Q CB 0.689 29.500 28.738 0.121 0.000 1.222 151 Q HN 0.160 nan 8.270 nan 0.000 0.482 152 P HA -0.001 nan 4.420 nan 0.000 0.286 152 P C -0.131 177.251 177.300 0.138 0.000 1.293 152 P CA -0.183 62.992 63.100 0.125 0.000 0.770 152 P CB 0.992 32.772 31.700 0.133 0.000 1.206 153 S N -1.243 114.523 115.700 0.110 0.000 2.502 153 S HA 0.088 4.560 4.470 0.003 0.000 0.228 153 S C 0.907 175.575 174.600 0.114 0.000 1.061 153 S CA 0.369 58.615 58.200 0.076 0.000 0.935 153 S CB -0.618 62.611 63.200 0.048 0.000 0.809 153 S HN 0.401 nan 8.310 nan 0.000 0.510 154 V N 0.287 120.278 119.914 0.127 0.000 3.193 154 V HA 0.699 4.821 4.120 0.003 0.000 0.320 154 V C 0.023 176.231 176.094 0.190 0.000 1.112 154 V CA -1.292 61.036 62.300 0.047 0.000 1.026 154 V CB 0.902 32.579 31.823 -0.242 0.000 1.128 154 V HN 0.316 nan 8.190 nan 0.000 0.452 155 L N 2.299 123.479 121.223 -0.072 0.000 2.456 155 L HA 0.356 4.698 4.340 0.003 0.000 0.272 155 L C 0.225 176.863 176.870 -0.386 0.000 1.189 155 L CA 0.817 55.290 54.840 -0.613 0.000 0.846 155 L CB 0.298 41.961 42.059 -0.660 0.000 1.111 155 L HN 0.832 nan 8.230 nan 0.000 0.475 156 Q N 3.385 122.951 119.800 -0.391 0.000 2.257 156 Q HA 0.580 4.921 4.340 0.003 0.000 0.262 156 Q C -1.241 174.671 176.000 -0.148 0.000 0.997 156 Q CA -0.541 55.155 55.803 -0.180 0.000 0.873 156 Q CB 2.362 31.043 28.738 -0.095 0.000 1.312 156 Q HN 0.528 nan 8.270 nan 0.000 0.450 157 V N 1.596 121.471 119.914 -0.065 0.000 2.733 157 V HA 0.645 4.767 4.120 0.003 0.000 0.306 157 V C -1.581 174.530 176.094 0.028 0.000 1.084 157 V CA -0.634 61.650 62.300 -0.026 0.000 0.905 157 V CB 2.155 33.957 31.823 -0.035 0.000 1.010 157 V HN 0.521 nan 8.190 nan 0.000 0.424 158 V N 7.188 127.141 119.914 0.066 0.000 2.733 158 V HA 0.651 4.773 4.120 0.003 0.000 0.306 158 V C -1.088 175.088 176.094 0.138 0.000 1.084 158 V CA -0.644 61.722 62.300 0.110 0.000 0.905 158 V CB 2.556 34.459 31.823 0.133 0.000 1.010 158 V HN 0.939 nan 8.190 nan 0.000 0.424 159 N N 7.309 126.101 118.700 0.153 0.000 2.457 159 N HA 0.498 5.240 4.740 0.003 0.000 0.250 159 N C -1.089 174.552 175.510 0.218 0.000 0.982 159 N CA -0.183 52.955 53.050 0.147 0.000 0.941 159 N CB 1.819 40.382 38.487 0.128 0.000 1.120 159 N HN 0.550 nan 8.380 nan 0.000 0.505 160 L N 3.441 124.792 121.223 0.213 0.000 2.322 160 L HA 0.528 4.869 4.340 0.003 0.000 0.281 160 L C -2.129 174.809 176.870 0.112 0.000 1.014 160 L CA -1.976 52.987 54.840 0.204 0.000 0.815 160 L CB 2.224 44.468 42.059 0.308 0.000 1.247 160 L HN 0.186 nan 8.230 nan 0.000 0.421 161 P HA 0.182 nan 4.420 nan 0.000 0.278 161 P C -0.786 176.459 177.300 -0.092 0.000 1.238 161 P CA -0.400 62.626 63.100 -0.123 0.000 0.794 161 P CB 1.186 32.693 31.700 -0.322 0.000 0.955 162 L N 2.028 123.223 121.223 -0.046 0.000 2.380 162 L HA 0.252 4.594 4.340 0.003 0.000 0.273 162 L C 0.570 177.336 176.870 -0.173 0.000 1.138 162 L CA -0.612 54.173 54.840 -0.091 0.000 0.832 162 L CB 0.716 42.727 42.059 -0.080 0.000 1.124 162 L HN 0.137 nan 8.230 nan 0.000 0.454 163 V N 2.403 122.188 119.914 -0.215 0.000 2.612 163 V HA 0.217 4.339 4.120 0.003 0.000 0.301 163 V C 0.078 176.066 176.094 -0.177 0.000 1.046 163 V CA -0.889 61.240 62.300 -0.284 0.000 0.946 163 V CB 1.851 33.372 31.823 -0.503 0.000 1.003 163 V HN 0.750 nan 8.190 nan 0.000 0.459 164 E N 3.844 123.956 120.200 -0.147 0.000 2.313 164 E HA 0.184 4.535 4.350 0.003 0.000 0.276 164 E C 0.723 177.304 176.600 -0.032 0.000 1.031 164 E CA -0.588 55.767 56.400 -0.074 0.000 0.857 164 E CB 1.099 30.760 29.700 -0.066 0.000 1.040 164 E HN 0.459 nan 8.360 nan 0.000 0.408 165 R N 2.982 123.490 120.500 0.014 0.000 2.224 165 R HA -0.222 4.119 4.340 0.003 0.000 0.251 165 R C -0.900 175.442 176.300 0.071 0.000 1.123 165 R CA 2.930 59.066 56.100 0.061 0.000 0.944 165 R CB -1.851 28.489 30.300 0.067 0.000 0.910 165 R HN 0.521 nan 8.270 nan 0.000 0.440 166 P HA -0.212 nan 4.420 nan 0.000 0.213 166 P C 1.310 178.658 177.300 0.080 0.000 1.176 166 P CA 1.897 65.031 63.100 0.056 0.000 0.919 166 P CB -0.127 31.593 31.700 0.033 0.000 0.791 167 V N -0.354 119.595 119.914 0.059 0.000 2.220 167 V HA -0.369 3.753 4.120 0.003 0.000 0.250 167 V C 2.623 178.822 176.094 0.175 0.000 1.056 167 V CA 2.413 64.769 62.300 0.094 0.000 1.016 167 V CB -1.866 29.960 31.823 0.005 0.000 0.639 167 V HN 0.237 nan 8.190 nan 0.000 0.446 168 c N -0.089 118.589 118.600 0.130 0.000 2.318 168 c HA -0.312 4.259 4.570 0.003 0.000 0.272 168 c C 2.841 177.184 174.090 0.422 0.000 1.156 168 c CA 1.962 58.452 56.329 0.268 0.000 1.783 168 c CB -1.156 41.450 42.510 0.159 0.000 2.023 168 c HN 0.647 nan 8.230 nan 0.000 0.437 169 K N 0.922 121.496 120.400 0.290 0.000 2.063 169 K HA -0.176 4.146 4.320 0.003 0.000 0.208 169 K C 2.180 178.892 176.600 0.187 0.000 1.048 169 K CA 1.792 58.217 56.287 0.229 0.000 0.928 169 K CB -0.380 32.212 32.500 0.154 0.000 0.713 169 K HN 0.453 nan 8.250 nan 0.000 0.442 170 A N 1.315 124.235 122.820 0.168 0.000 1.865 170 A HA -0.163 4.159 4.320 0.003 0.000 0.217 170 A C 1.956 179.631 177.584 0.152 0.000 1.191 170 A CA 2.274 54.393 52.037 0.137 0.000 0.623 170 A CB -0.905 18.168 19.000 0.123 0.000 0.826 170 A HN 0.578 nan 8.150 nan 0.000 0.444 171 S N -0.883 114.945 115.700 0.213 0.000 2.805 171 S HA 0.205 4.676 4.470 0.003 0.000 0.230 171 S C 0.272 174.976 174.600 0.173 0.000 0.968 171 S CA 0.718 59.033 58.200 0.192 0.000 0.976 171 S CB -0.843 62.507 63.200 0.250 0.000 0.787 171 S HN 0.476 nan 8.310 nan 0.000 0.533 172 T N 0.459 115.107 114.554 0.156 0.000 2.853 172 T HA 0.466 4.817 4.350 0.003 0.000 0.311 172 T C -0.110 174.630 174.700 0.066 0.000 1.307 172 T CA -0.962 61.210 62.100 0.120 0.000 1.019 172 T CB 1.640 70.601 68.868 0.154 0.000 1.264 172 T HN -0.052 nan 8.240 nan 0.000 0.497 173 R N 0.459 120.975 120.500 0.028 0.000 2.432 173 R HA 0.365 4.707 4.340 0.003 0.000 0.260 173 R C -0.057 176.214 176.300 -0.049 0.000 0.935 173 R CA -0.018 56.078 56.100 -0.006 0.000 1.080 173 R CB -0.032 30.261 30.300 -0.012 0.000 1.155 173 R HN 0.584 nan 8.270 nan 0.000 0.531 174 I N 1.383 121.913 120.570 -0.067 0.000 2.359 174 I HA 0.305 4.476 4.170 0.003 0.000 0.294 174 I C 0.707 176.749 176.117 -0.125 0.000 0.987 174 I CA -0.905 60.291 61.300 -0.172 0.000 1.225 174 I CB 1.465 39.248 38.000 -0.362 0.000 1.366 174 I HN -0.266 nan 8.210 nan 0.000 0.466 175 R N 5.561 125.978 120.500 -0.138 0.000 2.484 175 R HA 0.230 4.572 4.340 0.003 0.000 0.293 175 R C -0.422 175.847 176.300 -0.051 0.000 1.023 175 R CA -0.267 55.785 56.100 -0.079 0.000 1.037 175 R CB 0.400 30.645 30.300 -0.092 0.000 0.951 175 R HN 0.456 nan 8.270 nan 0.000 0.418 176 I N 2.718 123.310 120.570 0.037 0.000 2.797 176 I HA 0.290 4.462 4.170 0.003 0.000 0.310 176 I C 0.766 176.944 176.117 0.101 0.000 0.990 176 I CA -0.127 61.247 61.300 0.124 0.000 1.228 176 I CB 1.425 39.556 38.000 0.218 0.000 1.406 176 I HN 0.768 nan 8.210 nan 0.000 0.534 177 T N -1.671 112.970 114.554 0.145 0.000 2.894 177 T HA 0.327 4.679 4.350 0.003 0.000 0.309 177 T C 0.096 174.870 174.700 0.124 0.000 1.208 177 T CA -0.659 61.499 62.100 0.097 0.000 1.016 177 T CB 1.545 70.446 68.868 0.054 0.000 1.192 177 T HN 0.386 nan 8.240 nan 0.000 0.491 178 D N 1.001 121.444 120.400 0.071 0.000 2.389 178 D HA -0.010 4.631 4.640 0.003 0.000 0.221 178 D C 0.680 176.999 176.300 0.032 0.000 0.974 178 D CA 1.004 55.033 54.000 0.048 0.000 0.923 178 D CB -0.208 40.586 40.800 -0.009 0.000 0.892 178 D HN 0.565 nan 8.370 nan 0.000 0.518 179 N N 0.005 118.749 118.700 0.073 0.000 2.389 179 N HA 0.191 4.933 4.740 0.003 0.000 0.237 179 N C -0.277 175.375 175.510 0.238 0.000 1.148 179 N CA -0.019 53.093 53.050 0.103 0.000 0.854 179 N CB -0.132 38.382 38.487 0.045 0.000 1.115 179 N HN 0.269 nan 8.380 nan 0.000 0.492 180 M N -1.863 117.931 119.600 0.322 0.000 2.569 180 M HA 0.438 4.920 4.480 0.003 0.000 0.287 180 M C -1.929 174.624 176.300 0.421 0.000 1.130 180 M CA -1.150 54.372 55.300 0.371 0.000 0.885 180 M CB 1.357 34.184 32.600 0.379 0.000 1.759 180 M HN -0.085 nan 8.290 nan 0.000 0.515 181 F N 0.870 120.926 119.950 0.176 0.000 2.620 181 F HA 0.966 5.494 4.527 0.002 0.000 0.320 181 F C -0.936 174.716 175.800 -0.248 0.000 1.069 181 F CA -1.059 56.938 58.000 -0.004 0.000 0.953 181 F CB 1.253 40.206 39.000 -0.079 0.000 1.322 181 F HN 1.048 nan 8.300 nan 0.000 0.479 182 c N 2.088 120.489 118.600 -0.332 0.000 2.417 182 c HA 0.985 5.556 4.570 0.003 0.000 0.324 182 c C -0.449 173.439 174.090 -0.336 0.000 1.240 182 c CA -0.105 55.751 56.329 -0.788 0.000 1.632 182 c CB 0.258 41.858 42.510 -1.516 0.000 2.241 182 c HN 1.351 nan 8.230 nan 0.000 0.499 183 A N 3.236 125.917 122.820 -0.231 0.000 2.393 183 A HA 0.735 5.057 4.320 0.003 0.000 0.306 183 A C -1.421 176.174 177.584 0.018 0.000 1.050 183 A CA -0.440 51.522 52.037 -0.125 0.000 0.724 183 A CB 0.697 19.556 19.000 -0.236 0.000 1.248 183 A HN 0.909 nan 8.150 nan 0.000 0.424 184 Y N 1.469 121.892 120.300 0.206 0.000 2.304 184 Y HA 0.229 4.781 4.550 0.003 0.000 0.328 184 Y C 1.484 177.559 175.900 0.291 0.000 1.123 184 Y CA 0.253 58.454 58.100 0.169 0.000 1.218 184 Y CB 1.525 40.062 38.460 0.129 0.000 1.207 184 Y HN 0.768 nan 8.280 nan 0.000 0.495 185 K N 2.229 122.826 120.400 0.328 0.000 2.366 185 K HA -0.032 4.290 4.320 0.003 0.000 0.198 185 K C 0.451 177.206 176.600 0.257 0.000 1.044 185 K CA 0.283 56.773 56.287 0.338 0.000 0.973 185 K CB 0.037 32.642 32.500 0.175 0.000 0.767 185 K HN 0.662 nan 8.250 nan 0.000 0.475 186 K N 0.752 121.030 120.400 -0.203 0.000 2.778 186 K HA -0.285 4.036 4.320 0.003 0.000 0.175 186 K C 0.294 176.518 176.600 -0.627 0.000 1.324 186 K CA 1.620 57.628 56.287 -0.466 0.000 0.926 186 K CB -0.188 31.880 32.500 -0.720 0.000 0.634 186 K HN 0.388 nan 8.250 nan 0.000 1.031 187 R N -1.964 118.142 120.500 -0.657 0.000 2.835 187 R HA 0.645 4.986 4.340 0.003 0.000 0.271 187 R C -0.689 175.542 176.300 -0.115 0.000 1.013 187 R CA -0.632 55.283 56.100 -0.308 0.000 0.876 187 R CB 0.967 31.219 30.300 -0.081 0.000 1.348 187 R HN 1.016 nan 8.270 nan 0.000 0.453 188 G N 0.027 108.879 108.800 0.086 0.000 2.368 188 G HA2 0.361 4.322 3.960 0.003 0.000 0.302 188 G HA3 0.361 4.322 3.960 0.003 0.000 0.302 188 G C -2.038 172.975 174.900 0.188 0.000 1.329 188 G CA 0.045 45.222 45.100 0.129 0.000 0.935 188 G HN 0.873 nan 8.290 nan 0.000 0.590 189 D N -1.879 118.622 120.400 0.169 0.000 2.997 189 D HA 0.640 5.282 4.640 0.003 0.000 0.276 189 D C -0.035 176.345 176.300 0.133 0.000 1.141 189 D CA 0.667 54.767 54.000 0.166 0.000 0.727 189 D CB 0.875 41.748 40.800 0.122 0.000 1.306 189 D HN 1.304 nan 8.370 nan 0.000 0.439 190 A N 0.141 123.027 122.820 0.110 0.000 2.264 190 A HA 0.774 5.096 4.320 0.003 0.000 0.304 190 A C 0.096 177.707 177.584 0.044 0.000 1.100 190 A CA -0.181 51.903 52.037 0.077 0.000 0.839 190 A CB 1.081 20.106 19.000 0.041 0.000 1.121 190 A HN 0.707 nan 8.150 nan 0.000 0.496 191 c N -0.607 118.024 118.600 0.052 0.000 3.680 191 c HA 0.694 5.265 4.570 0.003 0.000 0.341 191 c C -0.074 174.054 174.090 0.064 0.000 3.788 191 c CA -0.284 56.078 56.329 0.054 0.000 1.552 191 c CB 0.335 42.882 42.510 0.060 0.000 4.276 191 c HN 0.985 nan 8.230 nan 0.000 0.531 192 E N 0.028 120.271 120.200 0.071 0.000 2.392 192 E HA 0.435 4.787 4.350 0.003 0.000 0.259 192 E C 0.757 177.410 176.600 0.088 0.000 1.108 192 E CA 1.492 57.942 56.400 0.084 0.000 0.916 192 E CB 0.241 29.983 29.700 0.071 0.000 0.989 192 E HN 1.259 nan 8.360 nan 0.000 0.432 193 G N 1.961 110.820 108.800 0.097 0.000 2.305 193 G HA2 -0.294 3.668 3.960 0.003 0.000 0.287 193 G HA3 -0.294 3.668 3.960 0.003 0.000 0.287 193 G C 0.324 175.292 174.900 0.114 0.000 1.036 193 G CA 0.574 45.731 45.100 0.095 0.000 0.887 193 G HN 0.548 nan 8.290 nan 0.000 0.505 194 D N -1.199 119.264 120.400 0.105 0.000 2.403 194 D HA 0.124 4.765 4.640 0.003 0.000 0.280 194 D C 2.243 178.599 176.300 0.092 0.000 1.091 194 D CA 0.736 54.797 54.000 0.100 0.000 0.884 194 D CB 0.043 40.891 40.800 0.080 0.000 1.427 194 D HN 0.267 nan 8.370 nan 0.000 0.504 195 S N 0.770 116.522 115.700 0.087 0.000 1.886 195 S HA -0.323 4.148 4.470 0.003 0.000 0.534 195 S C 2.045 176.684 174.600 0.065 0.000 0.917 195 S CA 2.060 60.304 58.200 0.073 0.000 3.356 195 S CB -1.224 61.982 63.200 0.009 0.000 2.336 195 S HN 0.455 nan 8.310 nan 0.000 0.546 196 G N 1.987 110.800 108.800 0.022 0.000 3.004 196 G HA2 -0.232 3.730 3.960 0.003 0.000 0.228 196 G HA3 -0.232 3.730 3.960 0.003 0.000 0.228 196 G C 0.686 175.663 174.900 0.127 0.000 1.089 196 G CA 1.509 46.649 45.100 0.067 0.000 0.735 196 G HN 0.995 nan 8.290 nan 0.000 0.662 197 G N 0.766 109.647 108.800 0.136 0.000 2.720 197 G HA2 0.368 4.329 3.960 0.003 0.000 0.237 197 G HA3 0.368 4.329 3.960 0.003 0.000 0.237 197 G C -1.940 173.085 174.900 0.208 0.000 1.239 197 G CA 0.010 45.206 45.100 0.159 0.000 0.847 197 G HN 0.397 nan 8.290 nan 0.000 0.593 198 P HA 0.335 nan 4.420 nan 0.000 0.285 198 P C -1.358 176.127 177.300 0.308 0.000 1.269 198 P CA -0.622 62.623 63.100 0.242 0.000 0.844 198 P CB 1.550 33.347 31.700 0.162 0.000 1.094 199 F N 3.405 123.461 119.950 0.177 0.000 2.443 199 F HA 0.340 4.869 4.527 0.003 0.000 0.369 199 F C -0.457 175.409 175.800 0.110 0.000 1.090 199 F CA -0.722 57.362 58.000 0.140 0.000 1.129 199 F CB 0.512 39.563 39.000 0.084 0.000 1.367 199 F HN 0.132 nan 8.300 nan 0.000 0.465 200 V N 3.359 123.161 119.914 -0.186 0.000 3.096 200 V HA 0.684 4.806 4.120 0.003 0.000 0.319 200 V C -0.423 175.570 176.094 -0.168 0.000 1.082 200 V CA -0.803 61.450 62.300 -0.080 0.000 1.022 200 V CB 1.981 33.863 31.823 0.098 0.000 1.103 200 V HN 0.766 nan 8.190 nan 0.000 0.455 201 M N 1.687 121.271 119.600 -0.025 0.000 2.531 201 M HA 0.502 4.984 4.480 0.003 0.000 0.286 201 M C -1.062 175.107 176.300 -0.218 0.000 1.232 201 M CA -0.551 54.662 55.300 -0.145 0.000 0.877 201 M CB 2.817 35.295 32.600 -0.203 0.000 1.726 201 M HN 0.792 nan 8.290 nan 0.000 0.463 202 K N 1.256 121.329 120.400 -0.544 0.000 2.367 202 K HA 0.409 4.730 4.320 0.003 0.000 0.263 202 K C -0.009 176.320 176.600 -0.450 0.000 1.000 202 K CA -0.081 55.723 56.287 -0.805 0.000 0.891 202 K CB 1.732 33.321 32.500 -1.518 0.000 1.117 202 K HN 0.769 nan 8.250 nan 0.000 0.443 203 S N 3.376 118.929 115.700 -0.245 0.000 2.159 203 S HA -0.161 4.311 4.470 0.003 0.000 0.163 203 S C 0.637 175.116 174.600 -0.202 0.000 1.394 203 S CA 1.376 59.456 58.200 -0.201 0.000 2.434 203 S CB -0.218 62.939 63.200 -0.071 0.000 0.341 203 S HN 1.041 nan 8.310 nan 0.000 0.348 204 N N 1.095 119.763 118.700 -0.052 0.000 2.618 204 N HA -0.308 4.433 4.740 0.003 0.000 0.247 204 N C -0.642 174.849 175.510 -0.030 0.000 1.108 204 N CA 1.372 54.408 53.050 -0.023 0.000 0.754 204 N CB -2.798 35.697 38.487 0.013 0.000 1.029 204 N HN 0.632 nan 8.380 nan 0.000 0.548 205 N N -0.920 117.736 118.700 -0.073 0.000 2.730 205 N HA -0.252 4.490 4.740 0.003 0.000 0.266 205 N C -0.415 175.039 175.510 -0.094 0.000 0.949 205 N CA 1.296 54.283 53.050 -0.106 0.000 0.829 205 N CB -0.638 37.819 38.487 -0.049 0.000 0.916 205 N HN 0.628 nan 8.380 nan 0.000 0.558 206 R N -0.570 119.854 120.500 -0.127 0.000 2.807 206 R HA 0.451 4.793 4.340 0.003 0.000 0.276 206 R C -0.852 175.300 176.300 -0.246 0.000 0.979 206 R CA -0.754 55.277 56.100 -0.115 0.000 0.928 206 R CB 1.058 31.266 30.300 -0.153 0.000 1.191 206 R HN 0.173 nan 8.270 nan 0.000 0.471 207 W N 1.798 122.964 121.300 -0.223 0.000 2.361 207 W HA 0.351 5.012 4.660 0.002 0.000 0.309 207 W C -0.645 175.535 176.519 -0.564 0.000 1.122 207 W CA -0.170 57.002 57.345 -0.288 0.000 1.208 207 W CB 0.607 29.903 29.460 -0.273 0.000 1.246 207 W HN 0.376 nan 8.180 nan 0.000 0.490 208 Y N 1.390 121.614 120.300 -0.126 0.000 2.364 208 Y HA 0.225 4.776 4.550 0.002 0.000 0.340 208 Y C 0.357 176.170 175.900 -0.145 0.000 0.975 208 Y CA -1.344 56.658 58.100 -0.163 0.000 1.089 208 Y CB 1.686 40.056 38.460 -0.151 0.000 1.192 208 Y HN 0.310 nan 8.280 nan 0.000 0.454 209 Q N 3.902 123.691 119.800 -0.019 0.000 2.423 209 Q HA 0.139 4.481 4.340 0.003 0.000 0.235 209 Q C 0.327 176.418 176.000 0.151 0.000 1.100 209 Q CA -0.367 55.451 55.803 0.025 0.000 0.908 209 Q CB 0.540 29.267 28.738 -0.018 0.000 1.312 209 Q HN 0.799 nan 8.270 nan 0.000 0.497 210 M N 1.486 121.203 119.600 0.194 0.000 2.132 210 M HA 0.099 4.580 4.480 0.003 0.000 0.263 210 M C 0.946 177.449 176.300 0.339 0.000 1.065 210 M CA 0.996 56.410 55.300 0.191 0.000 1.122 210 M CB -0.674 32.007 32.600 0.135 0.000 1.365 210 M HN 0.550 nan 8.290 nan 0.000 0.411 211 G N -0.704 108.436 108.800 0.567 0.000 2.725 211 G HA2 0.700 4.661 3.960 0.003 0.000 0.288 211 G HA3 0.700 4.661 3.960 0.003 0.000 0.288 211 G C -1.399 173.767 174.900 0.444 0.000 1.399 211 G CA -0.685 44.747 45.100 0.553 0.000 0.859 211 G HN 0.143 nan 8.290 nan 0.000 0.479 212 I N 0.470 121.251 120.570 0.351 0.000 2.474 212 I HA 0.286 4.458 4.170 0.003 0.000 0.294 212 I C -0.043 176.229 176.117 0.259 0.000 1.005 212 I CA -1.069 60.410 61.300 0.298 0.000 1.113 212 I CB 2.299 40.439 38.000 0.233 0.000 1.289 212 I HN 0.081 nan 8.210 nan 0.000 0.436 213 V N 5.133 125.176 119.914 0.215 0.000 2.485 213 V HA -0.012 4.110 4.120 0.003 0.000 0.287 213 V C 0.852 176.948 176.094 0.004 0.000 1.022 213 V CA 0.711 62.977 62.300 -0.057 0.000 1.067 213 V CB 0.909 32.717 31.823 -0.025 0.000 0.967 213 V HN 0.976 nan 8.190 nan 0.000 0.479 214 S N 5.412 121.077 115.700 -0.058 0.000 2.877 214 S HA 0.300 4.772 4.470 0.003 0.000 0.230 214 S C 0.199 174.997 174.600 0.329 0.000 0.999 214 S CA -0.003 58.332 58.200 0.226 0.000 0.866 214 S CB 0.414 63.795 63.200 0.302 0.000 0.819 214 S HN 0.858 nan 8.310 nan 0.000 0.607 215 W N 0.094 121.395 121.300 0.000 0.000 3.069 215 W HA 0.667 5.329 4.660 0.003 0.000 0.390 215 W C -0.442 176.086 176.519 0.015 0.000 1.130 215 W CA -0.462 56.871 57.345 -0.020 0.000 1.138 215 W CB 0.371 29.788 29.460 -0.071 0.000 1.497 215 W HN 0.631 nan 8.180 nan 0.000 0.600 216 G N 0.419 109.435 108.800 0.361 0.000 2.361 216 G HA2 0.347 4.308 3.960 0.003 0.000 0.299 216 G HA3 0.347 4.308 3.960 0.003 0.000 0.299 216 G C -2.060 173.019 174.900 0.298 0.000 1.544 216 G CA -0.940 44.259 45.100 0.165 0.000 0.860 216 G HN 0.509 nan 8.290 nan 0.000 0.610 220 c N 0.493 119.124 118.600 0.050 0.000 3.647 220 c HA 0.673 5.244 4.570 0.003 0.000 0.349 220 c C 0.284 174.402 174.090 0.047 0.000 2.699 220 c CA -0.402 55.957 56.329 0.049 0.000 1.459 220 c CB -0.943 41.599 42.510 0.053 0.000 2.643 220 c HN 0.661 nan 8.230 nan 0.000 0.467 221 R N -0.180 120.329 120.500 0.015 0.000 2.855 221 R HA 0.271 4.612 4.340 0.003 0.000 0.274 221 R C -2.274 174.011 176.300 -0.024 0.000 0.997 221 R CA -0.769 55.332 56.100 0.001 0.000 0.856 221 R CB 0.447 30.746 30.300 -0.002 0.000 1.378 221 R HN -0.013 nan 8.270 nan 0.000 0.462 222 D N 0.075 120.457 120.400 -0.030 0.000 2.460 222 D HA 0.458 5.100 4.640 0.003 0.000 0.232 222 D C 0.580 176.831 176.300 -0.081 0.000 1.079 222 D CA 0.842 54.817 54.000 -0.041 0.000 0.864 222 D CB 1.434 42.231 40.800 -0.005 0.000 1.048 222 D HN 0.765 nan 8.370 nan 0.000 0.523 223 G N 2.842 111.530 108.800 -0.187 0.000 2.797 223 G HA2 -0.182 3.779 3.960 0.003 0.000 0.195 223 G HA3 -0.182 3.779 3.960 0.003 0.000 0.195 223 G C 0.341 174.967 174.900 -0.456 0.000 1.026 223 G CA -0.526 44.441 45.100 -0.220 0.000 0.759 223 G HN 0.381 nan 8.290 nan 0.000 0.475 224 K N -0.020 120.133 120.400 -0.412 0.000 2.123 224 K HA 0.712 5.033 4.320 0.003 0.000 0.248 224 K C -1.025 175.204 176.600 -0.619 0.000 0.969 224 K CA -0.631 55.431 56.287 -0.376 0.000 0.882 224 K CB 1.354 33.811 32.500 -0.072 0.000 1.080 224 K HN 0.194 nan 8.250 nan 0.000 0.441 225 Y N -1.126 119.227 120.300 0.088 0.000 2.598 225 Y HA 0.409 4.960 4.550 0.002 0.000 0.340 225 Y C 0.678 176.518 175.900 -0.100 0.000 1.038 225 Y CA -1.112 56.969 58.100 -0.032 0.000 1.100 225 Y CB 1.466 39.837 38.460 -0.148 0.000 1.281 225 Y HN 0.674 nan 8.280 nan 0.000 0.488 226 G N 0.748 109.548 108.800 -0.001 0.000 2.390 226 G HA2 0.453 4.414 3.960 0.003 0.000 0.270 226 G HA3 0.453 4.414 3.960 0.003 0.000 0.270 226 G C -1.522 173.083 174.900 -0.492 0.000 1.211 226 G CA -0.173 44.815 45.100 -0.188 0.000 0.842 226 G HN 0.291 nan 8.290 nan 0.000 0.519 227 F N 1.247 120.707 119.950 -0.816 0.000 2.427 227 F HA 0.516 5.045 4.527 0.003 0.000 0.346 227 F C -0.278 175.002 175.800 -0.867 0.000 1.120 227 F CA -0.491 56.964 58.000 -0.909 0.000 1.033 227 F CB 1.618 39.629 39.000 -1.648 0.000 1.126 227 F HN 0.342 nan 8.300 nan 0.000 0.462 228 Y N -0.135 119.738 120.300 -0.710 0.000 2.621 228 Y HA 0.521 5.073 4.550 0.003 0.000 0.334 228 Y C 0.374 176.012 175.900 -0.436 0.000 1.074 228 Y CA -1.715 56.005 58.100 -0.634 0.000 1.149 228 Y CB 0.802 38.618 38.460 -1.074 0.000 1.302 228 Y HN 0.344 nan 8.280 nan 0.000 0.501 229 T N 1.362 115.949 114.554 0.054 0.000 2.869 229 T HA 0.018 4.370 4.350 0.003 0.000 0.295 229 T C -0.310 174.598 174.700 0.347 0.000 0.987 229 T CA -0.340 61.886 62.100 0.210 0.000 1.109 229 T CB -0.036 68.980 68.868 0.247 0.000 0.932 229 T HN 0.480 nan 8.240 nan 0.000 0.518 230 H N 4.363 123.647 119.070 0.357 0.000 3.205 230 H HA 0.165 4.722 4.556 0.003 0.000 0.262 230 H C 0.928 176.449 175.328 0.321 0.000 1.333 230 H CA -0.488 55.840 56.048 0.466 0.000 1.499 230 H CB -0.186 29.785 29.762 0.347 0.000 1.609 230 H HN 0.377 nan 8.280 nan 0.000 0.498 231 V N 6.021 126.186 119.914 0.418 0.000 2.287 231 V HA -0.287 3.835 4.120 0.003 0.000 0.248 231 V C 2.263 178.597 176.094 0.399 0.000 1.053 231 V CA 1.812 64.332 62.300 0.368 0.000 1.027 231 V CB -0.980 31.025 31.823 0.303 0.000 0.646 231 V HN 0.576 nan 8.190 nan 0.000 0.447 232 F N 1.645 121.766 119.950 0.286 0.000 2.069 232 F HA -0.222 4.307 4.527 0.003 0.000 0.298 232 F C 2.573 178.550 175.800 0.295 0.000 1.113 232 F CA 2.204 60.362 58.000 0.264 0.000 1.214 232 F CB -0.618 38.510 39.000 0.214 0.000 0.978 232 F HN -0.041 nan 8.300 nan 0.000 0.474 233 R N -0.135 120.371 120.500 0.009 0.000 2.200 233 R HA -0.129 4.212 4.340 0.003 0.000 0.234 233 R C 1.741 177.942 176.300 -0.165 0.000 1.127 233 R CA 1.106 56.971 56.100 -0.391 0.000 0.989 233 R CB -0.186 29.784 30.300 -0.550 0.000 0.869 233 R HN 0.335 nan 8.270 nan 0.000 0.459 234 L N -0.112 121.144 121.223 0.055 0.000 2.554 234 L HA 0.036 4.378 4.340 0.003 0.000 0.225 234 L C 1.878 178.861 176.870 0.189 0.000 1.104 234 L CA 0.709 55.660 54.840 0.185 0.000 0.866 234 L CB -0.485 41.761 42.059 0.312 0.000 1.047 234 L HN 0.160 nan 8.230 nan 0.000 0.468 235 K N 0.700 121.150 120.400 0.084 0.000 2.286 235 K HA -0.199 4.123 4.320 0.003 0.000 0.203 235 K C 1.860 178.479 176.600 0.030 0.000 1.045 235 K CA 1.086 57.424 56.287 0.084 0.000 0.935 235 K CB 0.341 32.930 32.500 0.149 0.000 0.737 235 K HN 0.122 nan 8.250 nan 0.000 0.460 236 K N -0.270 120.137 120.400 0.012 0.000 2.057 236 K HA -0.180 4.142 4.320 0.003 0.000 0.206 236 K C 1.775 178.406 176.600 0.051 0.000 1.050 236 K CA 1.358 57.653 56.287 0.013 0.000 0.935 236 K CB -0.767 31.735 32.500 0.003 0.000 0.715 236 K HN 0.354 nan 8.250 nan 0.000 0.439 237 W N 2.599 123.862 121.300 -0.061 0.000 2.378 237 W HA -0.068 4.593 4.660 0.002 0.000 0.313 237 W C 1.877 178.320 176.519 -0.128 0.000 1.197 237 W CA 1.113 58.395 57.345 -0.105 0.000 1.304 237 W CB -0.553 28.834 29.460 -0.123 0.000 1.148 237 W HN -0.082 nan 8.180 nan 0.000 0.494 238 I N 0.601 121.022 120.570 -0.249 0.000 2.074 238 I HA -0.508 3.663 4.170 0.003 0.000 0.238 238 I C 2.742 178.551 176.117 -0.513 0.000 1.037 238 I CA 2.327 63.338 61.300 -0.482 0.000 1.301 238 I CB -1.284 36.618 38.000 -0.163 0.000 1.016 238 I HN 0.195 nan 8.210 nan 0.000 0.400 239 Q N 1.543 121.163 119.800 -0.301 0.000 1.998 239 Q HA -0.339 4.003 4.340 0.003 0.000 0.209 239 Q C 2.283 178.090 176.000 -0.322 0.000 1.002 239 Q CA 2.616 58.259 55.803 -0.267 0.000 0.858 239 Q CB -0.262 28.389 28.738 -0.144 0.000 0.932 239 Q HN 0.366 nan 8.270 nan 0.000 0.416 240 K N -0.192 120.040 120.400 -0.281 0.000 2.259 240 K HA -0.213 4.109 4.320 0.003 0.000 0.206 240 K C 1.804 178.178 176.600 -0.378 0.000 1.044 240 K CA 1.882 58.011 56.287 -0.263 0.000 0.931 240 K CB -0.178 32.212 32.500 -0.182 0.000 0.726 240 K HN 0.370 nan 8.250 nan 0.000 0.467 241 V N -2.598 116.953 119.914 -0.604 0.000 3.431 241 V HA 0.082 4.204 4.120 0.003 0.000 0.253 241 V C 1.750 177.468 176.094 -0.628 0.000 1.184 241 V CA 0.361 62.243 62.300 -0.697 0.000 1.104 241 V CB -0.163 31.009 31.823 -1.085 0.000 0.799 241 V HN 0.198 nan 8.190 nan 0.000 0.462 242 I N 0.957 121.119 120.570 -0.679 0.000 2.296 242 I HA 0.022 4.193 4.170 0.003 0.000 0.242 242 I C 1.050 176.940 176.117 -0.377 0.000 1.087 242 I CA 1.257 62.084 61.300 -0.788 0.000 1.393 242 I CB -0.503 36.897 38.000 -1.001 0.000 1.093 242 I HN 0.241 nan 8.210 nan 0.000 0.421 243 D N 1.393 121.612 120.400 -0.302 0.000 2.841 243 D HA -0.023 4.619 4.640 0.003 0.000 0.244 243 D C 1.473 177.694 176.300 -0.131 0.000 1.228 243 D CA 0.153 54.051 54.000 -0.169 0.000 0.872 243 D CB -0.093 40.619 40.800 -0.147 0.000 1.082 243 D HN 0.105 nan 8.370 nan 0.000 0.457 244 R N 0.561 120.983 120.500 -0.130 0.000 2.070 244 R HA 0.039 4.381 4.340 0.003 0.000 0.227 244 R C 0.419 176.698 176.300 -0.035 0.000 1.147 244 R CA 0.725 56.769 56.100 -0.093 0.000 0.924 244 R CB -0.661 29.585 30.300 -0.089 0.000 0.827 244 R HN 0.175 nan 8.270 nan 0.000 0.431 245 L N 0.670 121.894 121.223 0.002 0.000 2.698 245 L HA 0.078 4.420 4.340 0.003 0.000 0.272 245 L C 0.968 177.841 176.870 0.004 0.000 1.154 245 L CA 0.903 55.754 54.840 0.017 0.000 0.964 245 L CB 0.275 42.359 42.059 0.042 0.000 1.272 245 L HN 0.822 nan 8.230 nan 0.000 0.483 246 G N 1.537 110.337 108.800 -0.001 0.000 4.373 246 G HA2 -0.092 3.870 3.960 0.003 0.000 0.195 246 G HA3 -0.092 3.870 3.960 0.003 0.000 0.195 246 G C -0.010 174.886 174.900 -0.007 0.000 1.377 246 G CA 0.017 45.114 45.100 -0.004 0.000 0.858 246 G HN 0.504 nan 8.290 nan 0.000 0.307 247 S N 0.000 115.691 115.700 -0.015 0.000 2.498 247 S HA 0.000 4.472 4.470 0.003 0.000 0.327 247 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 247 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517