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 2w8i_1_F DATA FIRST_RESID 24 DATA SEQUENCE IPGQGLNSLR KNVVELPDSD YDLDKLVNVY PMTPGLIDQL RPEPVIARSN DATA SEQUENCE PQLDNLLKSY EYRIGVGDVL MVTVWDHPEL TTPAGQYRSA SDTGNWVNSD DATA SEQUENCE GTIFYPYIGK VQVAGKTVSQ VRQDITSRLT TYIESPQVDV SIAAFRSQKV DATA SEQUENCE YVTGEVANSG KQAITNIPLT VMDAINAAGG LAADADWRNV VLTHNGKDTK DATA SEQUENCE ISLYALMQKG DLTQNHLLYH GDILFIPSND DLKVFVMGEV GKQSTLKMDR DATA SEQUENCE SGMTLAEALG NAEGISQEMS DATGIFVVRQ LKGDRTGKIA DIYQLNAQDA DATA SEQUENCE SAMVLGTEFQ LQPYDIVYVT TA 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.119 176.117 0.003 0.000 1.063 24 I CA 0.000 61.301 61.300 0.003 0.000 1.566 24 I CB 0.000 38.002 38.000 0.003 0.000 1.214 25 P HA 0.553 nan 4.420 nan 0.000 0.273 25 P C 0.482 177.784 177.300 0.004 0.000 1.252 25 P CA 0.751 63.853 63.100 0.003 0.000 0.809 25 P CB 0.006 31.708 31.700 0.004 0.000 1.017 26 G N -0.630 108.173 108.800 0.004 0.000 2.645 26 G HA2 -0.168 3.792 3.960 0.000 0.000 0.239 26 G HA3 -0.168 3.792 3.960 0.000 0.000 0.239 26 G C -0.610 174.292 174.900 0.004 0.000 1.331 26 G CA -0.139 44.964 45.100 0.005 0.000 0.890 26 G HN 0.710 nan 8.290 nan 0.000 0.572 27 Q N -0.894 118.909 119.800 0.004 0.000 2.633 27 Q HA 0.715 5.056 4.340 0.000 0.000 0.208 27 Q C 0.329 176.331 176.000 0.003 0.000 1.010 27 Q CA -0.457 55.348 55.803 0.004 0.000 0.982 27 Q CB 1.803 30.544 28.738 0.004 0.000 1.334 27 Q HN 1.911 nan 8.270 nan 0.000 0.508 28 G N -0.022 108.779 108.800 0.003 0.000 2.429 28 G HA2 0.444 4.404 3.960 0.000 0.000 0.300 28 G HA3 0.444 4.404 3.960 0.000 0.000 0.300 28 G C -2.281 172.620 174.900 0.001 0.000 1.598 28 G CA -0.658 44.443 45.100 0.002 0.000 0.863 28 G HN 0.362 nan 8.290 nan 0.000 0.614 29 L N 1.737 122.960 121.223 0.001 0.000 2.470 29 L HA 0.667 5.007 4.340 0.000 0.000 0.268 29 L C -1.223 175.646 176.870 -0.001 0.000 0.964 29 L CA -0.926 53.914 54.840 0.000 0.000 0.839 29 L CB 2.255 44.314 42.059 0.000 0.000 1.276 29 L HN 0.945 nan 8.230 nan 0.000 0.403 30 N N 0.865 119.564 118.700 -0.001 0.000 2.972 30 N HA 0.510 5.251 4.740 0.000 0.000 0.262 30 N C -1.338 174.171 175.510 -0.002 0.000 1.478 30 N CA -0.662 52.386 53.050 -0.002 0.000 0.841 30 N CB 1.690 40.176 38.487 -0.003 0.000 1.512 30 N HN 0.245 nan 8.380 nan 0.000 0.548 31 S N -0.892 114.807 115.700 -0.003 0.000 2.150 31 S HA 0.427 4.897 4.470 0.000 0.000 0.171 31 S C -0.651 173.947 174.600 -0.003 0.000 1.620 31 S CA -0.541 57.657 58.200 -0.002 0.000 1.190 31 S CB -0.278 62.921 63.200 -0.002 0.000 1.102 31 S HN 0.431 nan 8.310 nan 0.000 0.464 32 L N 1.482 122.703 121.223 -0.003 0.000 2.858 32 L HA 0.532 4.872 4.340 0.000 0.000 0.251 32 L C 0.968 177.836 176.870 -0.003 0.000 1.149 32 L CA 0.543 55.381 54.840 -0.004 0.000 0.955 32 L CB -0.098 41.959 42.059 -0.004 0.000 1.289 32 L HN 0.593 nan 8.230 nan 0.000 0.542 33 R N -1.955 118.544 120.500 -0.002 0.000 2.486 33 R HA 0.191 4.531 4.340 0.000 0.000 0.388 33 R C 0.421 176.720 176.300 -0.002 0.000 0.810 33 R CA -0.125 55.974 56.100 -0.002 0.000 1.057 33 R CB 0.509 30.808 30.300 -0.002 0.000 1.670 33 R HN -0.009 nan 8.270 nan 0.000 0.551 34 K N 0.715 121.114 120.400 -0.002 0.000 2.918 34 K HA 0.264 4.584 4.320 0.000 0.000 0.318 34 K C -0.187 176.412 176.600 -0.001 0.000 0.995 34 K CA -0.588 55.699 56.287 -0.001 0.000 1.187 34 K CB 0.226 32.725 32.500 -0.001 0.000 1.413 34 K HN -0.172 nan 8.250 nan 0.000 0.556 35 N N 0.345 119.045 118.700 -0.001 0.000 2.746 35 N HA 0.148 4.889 4.740 0.000 0.000 0.250 35 N C -1.740 173.770 175.510 0.000 0.000 1.146 35 N CA -0.222 52.827 53.050 -0.001 0.000 0.828 35 N CB 0.896 39.382 38.487 -0.001 0.000 1.158 35 N HN 0.114 nan 8.380 nan 0.000 0.519 36 V N 3.423 123.337 119.914 0.001 0.000 2.287 36 V HA 0.082 4.202 4.120 0.000 0.000 0.246 36 V C 0.345 176.441 176.094 0.004 0.000 1.165 36 V CA -0.570 61.731 62.300 0.002 0.000 1.088 36 V CB 0.232 32.056 31.823 0.002 0.000 1.242 36 V HN 0.333 nan 8.190 nan 0.000 0.497 37 V N 5.423 125.339 119.914 0.004 0.000 2.441 37 V HA -0.017 4.103 4.120 0.000 0.000 0.279 37 V C 1.136 177.235 176.094 0.008 0.000 0.990 37 V CA 0.333 62.636 62.300 0.004 0.000 1.116 37 V CB -0.512 31.313 31.823 0.003 0.000 0.977 37 V HN 0.774 nan 8.190 nan 0.000 0.470 38 E N 4.099 124.304 120.200 0.008 0.000 2.428 38 E HA 0.455 4.806 4.350 0.000 0.000 0.257 38 E C -0.421 176.187 176.600 0.013 0.000 1.197 38 E CA -0.050 56.357 56.400 0.013 0.000 0.974 38 E CB 1.061 30.767 29.700 0.009 0.000 0.976 38 E HN 0.478 nan 8.360 nan 0.000 0.463 39 L N 0.431 121.666 121.223 0.020 0.000 2.568 39 L HA 0.200 4.540 4.340 0.000 0.000 0.257 39 L C -1.960 174.923 176.870 0.021 0.000 1.024 39 L CA -1.763 53.087 54.840 0.017 0.000 0.854 39 L CB 1.938 44.007 42.059 0.016 0.000 1.460 39 L HN 0.252 nan 8.230 nan 0.000 0.409 40 P HA -0.165 nan 4.420 nan 0.000 0.218 40 P C -0.249 177.068 177.300 0.028 0.000 1.146 40 P CA 1.424 64.533 63.100 0.015 0.000 0.820 40 P CB 0.009 31.712 31.700 0.006 0.000 0.778 41 D N -3.226 117.200 120.400 0.044 0.000 2.997 41 D HA 0.124 4.765 4.640 0.000 0.000 0.362 41 D C 0.360 176.761 176.300 0.169 0.000 1.298 41 D CA -0.223 53.829 54.000 0.086 0.000 0.756 41 D CB -0.290 40.550 40.800 0.066 0.000 1.216 41 D HN -0.156 nan 8.370 nan 0.000 0.496 42 S N 0.562 116.336 115.700 0.124 0.000 2.406 42 S HA -0.117 4.353 4.470 0.000 0.000 0.228 42 S C 0.706 175.373 174.600 0.112 0.000 1.020 42 S CA 1.211 59.496 58.200 0.143 0.000 0.965 42 S CB -0.063 63.176 63.200 0.064 0.000 0.798 42 S HN 0.546 nan 8.310 nan 0.000 0.488 43 D N 0.881 121.305 120.400 0.041 0.000 2.706 43 D HA 0.111 4.751 4.640 0.000 0.000 0.236 43 D C -0.025 176.222 176.300 -0.088 0.000 1.231 43 D CA -0.724 53.230 54.000 -0.077 0.000 0.828 43 D CB -1.324 39.444 40.800 -0.054 0.000 1.015 43 D HN 0.540 nan 8.370 nan 0.000 0.484 44 Y N -1.067 119.222 120.300 -0.018 0.000 2.721 44 Y HA 0.160 4.711 4.550 0.000 0.000 0.329 44 Y C 0.365 176.252 175.900 -0.022 0.000 1.211 44 Y CA -0.989 57.100 58.100 -0.019 0.000 1.512 44 Y CB 0.409 38.857 38.460 -0.020 0.000 1.249 44 Y HN -0.144 nan 8.280 nan 0.000 0.549 45 D N 5.620 126.031 120.400 0.018 0.000 2.416 45 D HA -0.028 4.612 4.640 0.000 0.000 0.240 45 D C 0.856 177.183 176.300 0.045 0.000 1.250 45 D CA -0.074 53.906 54.000 -0.034 0.000 0.967 45 D CB 0.564 41.353 40.800 -0.017 0.000 1.059 45 D HN 0.815 nan 8.370 nan 0.000 0.512 46 L N 4.218 125.460 121.223 0.031 0.000 2.034 46 L HA -0.243 4.097 4.340 0.000 0.000 0.217 46 L C 1.379 178.283 176.870 0.057 0.000 1.077 46 L CA 1.973 56.894 54.840 0.134 0.000 0.769 46 L CB -0.311 41.794 42.059 0.077 0.000 0.890 46 L HN 0.339 nan 8.230 nan 0.000 0.435 47 D N -0.763 119.640 120.400 0.006 0.000 2.309 47 D HA -0.138 4.503 4.640 0.000 0.000 0.212 47 D C 1.794 178.093 176.300 -0.001 0.000 0.968 47 D CA 0.699 54.694 54.000 -0.009 0.000 0.882 47 D CB -0.063 40.722 40.800 -0.026 0.000 0.918 47 D HN 0.386 nan 8.370 nan 0.000 0.503 48 K N 0.129 120.536 120.400 0.012 0.000 2.400 48 K HA 0.160 4.480 4.320 0.000 0.000 0.194 48 K C 1.564 178.176 176.600 0.020 0.000 1.033 48 K CA 0.039 56.333 56.287 0.012 0.000 1.021 48 K CB 0.590 33.099 32.500 0.015 0.000 0.808 48 K HN 0.252 nan 8.250 nan 0.000 0.505 49 L N 1.070 122.313 121.223 0.033 0.000 2.769 49 L HA 0.159 4.499 4.340 0.000 0.000 0.240 49 L C 0.307 177.191 176.870 0.023 0.000 1.163 49 L CA -0.314 54.545 54.840 0.032 0.000 0.962 49 L CB 0.694 42.781 42.059 0.047 0.000 1.258 49 L HN -0.209 nan 8.230 nan 0.000 0.513 50 V N -3.675 116.249 119.914 0.016 0.000 3.040 50 V HA 0.638 4.758 4.120 0.000 0.000 0.312 50 V C -1.028 175.070 176.094 0.006 0.000 1.115 50 V CA -0.758 61.552 62.300 0.016 0.000 0.998 50 V CB 2.357 34.186 31.823 0.010 0.000 1.042 50 V HN 0.039 nan 8.190 nan 0.000 0.433 51 N N 1.526 120.240 118.700 0.024 0.000 2.361 51 N HA 0.751 5.492 4.740 0.000 0.000 0.302 51 N C -0.982 174.526 175.510 -0.004 0.000 1.074 51 N CA -0.353 52.696 53.050 -0.003 0.000 0.850 51 N CB 2.037 40.575 38.487 0.086 0.000 1.228 51 N HN 0.705 nan 8.380 nan 0.000 0.491 52 V N 2.174 122.018 119.914 -0.118 0.000 2.555 52 V HA 0.485 4.605 4.120 0.000 0.000 0.302 52 V C -1.058 174.929 176.094 -0.179 0.000 1.038 52 V CA -0.663 61.605 62.300 -0.053 0.000 0.887 52 V CB 0.922 32.738 31.823 -0.011 0.000 0.991 52 V HN 0.535 nan 8.190 nan 0.000 0.434 53 Y N 3.899 124.111 120.300 -0.147 0.000 2.425 53 Y HA 0.522 5.072 4.550 0.000 0.000 0.344 53 Y C -2.464 173.447 175.900 0.018 0.000 0.969 53 Y CA -2.780 55.283 58.100 -0.060 0.000 1.052 53 Y CB 2.516 40.938 38.460 -0.063 0.000 1.215 53 Y HN 0.446 nan 8.280 nan 0.000 0.451 54 P HA 0.119 nan 4.420 nan 0.000 0.282 54 P C -0.405 176.982 177.300 0.145 0.000 1.262 54 P CA -0.381 62.786 63.100 0.112 0.000 0.773 54 P CB 0.688 32.428 31.700 0.068 0.000 0.879 55 M N 3.884 123.536 119.600 0.088 0.000 2.982 55 M HA 0.042 4.522 4.480 0.000 0.000 0.293 55 M C -0.049 176.284 176.300 0.055 0.000 1.611 55 M CA 0.390 55.726 55.300 0.060 0.000 1.576 55 M CB -0.875 31.683 32.600 -0.070 0.000 1.555 55 M HN 0.361 nan 8.290 nan 0.000 0.485 56 T N 1.594 116.206 114.554 0.095 0.000 2.929 56 T HA 0.510 4.860 4.350 0.000 0.000 0.284 56 T C -2.128 172.615 174.700 0.071 0.000 1.014 56 T CA -1.909 60.235 62.100 0.073 0.000 1.051 56 T CB 1.312 70.230 68.868 0.082 0.000 1.028 56 T HN 0.300 nan 8.240 nan 0.000 0.485 57 P HA 0.032 nan 4.420 nan 0.000 0.219 57 P C 1.608 178.939 177.300 0.052 0.000 1.146 57 P CA 1.038 64.165 63.100 0.046 0.000 0.808 57 P CB -0.243 31.477 31.700 0.033 0.000 0.779 58 G N -0.607 108.228 108.800 0.059 0.000 2.453 58 G HA2 -0.157 3.803 3.960 0.000 0.000 0.215 58 G HA3 -0.157 3.803 3.960 0.000 0.000 0.215 58 G C 1.373 176.319 174.900 0.077 0.000 1.147 58 G CA 0.119 45.255 45.100 0.061 0.000 0.802 58 G HN 0.215 nan 8.290 nan 0.000 0.535 59 L N 0.900 122.185 121.223 0.103 0.000 2.046 59 L HA 0.006 4.346 4.340 0.000 0.000 0.208 59 L C 2.493 179.424 176.870 0.102 0.000 1.077 59 L CA 1.304 56.223 54.840 0.132 0.000 0.747 59 L CB -0.249 41.925 42.059 0.191 0.000 0.896 59 L HN 0.055 nan 8.230 nan 0.000 0.432 60 I N -0.182 120.445 120.570 0.095 0.000 2.142 60 I HA -0.274 3.896 4.170 0.000 0.000 0.240 60 I C 2.208 178.346 176.117 0.035 0.000 1.078 60 I CA 1.320 62.665 61.300 0.074 0.000 1.343 60 I CB -1.706 36.338 38.000 0.074 0.000 1.046 60 I HN 0.284 nan 8.210 nan 0.000 0.405 61 D N 0.361 120.782 120.400 0.036 0.000 2.190 61 D HA -0.241 4.399 4.640 0.000 0.000 0.200 61 D C 2.183 178.494 176.300 0.018 0.000 0.992 61 D CA 1.103 55.117 54.000 0.023 0.000 0.854 61 D CB -0.122 40.694 40.800 0.027 0.000 0.936 61 D HN 0.499 nan 8.370 nan 0.000 0.462 62 Q N -0.202 119.616 119.800 0.029 0.000 2.020 62 Q HA -0.023 4.317 4.340 0.000 0.000 0.198 62 Q C 2.337 178.338 176.000 0.001 0.000 0.974 62 Q CA 0.592 56.411 55.803 0.026 0.000 0.829 62 Q CB 0.010 28.779 28.738 0.051 0.000 0.894 62 Q HN 0.248 nan 8.270 nan 0.000 0.433 63 L N 0.547 121.762 121.223 -0.014 0.000 2.217 63 L HA -0.022 4.318 4.340 0.000 0.000 0.211 63 L C 1.276 178.092 176.870 -0.089 0.000 1.107 63 L CA 0.180 54.978 54.840 -0.071 0.000 0.783 63 L CB -0.194 41.790 42.059 -0.126 0.000 0.919 63 L HN 0.144 nan 8.230 nan 0.000 0.442 64 R N 1.655 122.119 120.500 -0.060 0.000 2.485 64 R HA -0.025 4.315 4.340 0.000 0.000 0.304 64 R C -2.131 174.138 176.300 -0.053 0.000 0.934 64 R CA -1.113 54.953 56.100 -0.058 0.000 1.102 64 R CB 0.163 30.446 30.300 -0.028 0.000 0.906 64 R HN -0.053 nan 8.270 nan 0.000 0.407 65 P HA 0.026 nan 4.420 nan 0.000 0.272 65 P C -0.870 176.413 177.300 -0.028 0.000 1.223 65 P CA -0.313 62.756 63.100 -0.052 0.000 0.784 65 P CB 0.638 32.299 31.700 -0.064 0.000 0.923 66 E N 2.497 122.684 120.200 -0.021 0.000 2.442 66 E HA 0.106 4.457 4.350 0.000 0.000 0.262 66 E C -1.962 174.635 176.600 -0.005 0.000 1.004 66 E CA -0.996 55.397 56.400 -0.012 0.000 0.928 66 E CB -0.646 29.048 29.700 -0.010 0.000 0.937 66 E HN 0.306 nan 8.360 nan 0.000 0.446 67 P HA 0.090 nan 4.420 nan 0.000 0.276 67 P C -1.279 176.018 177.300 -0.006 0.000 1.230 67 P CA -0.336 62.765 63.100 0.001 0.000 0.776 67 P CB 0.810 32.509 31.700 -0.003 0.000 0.888 68 V N 4.726 124.637 119.914 -0.006 0.000 2.368 68 V HA 0.237 4.358 4.120 0.000 0.000 0.266 68 V C 0.740 176.795 176.094 -0.065 0.000 1.045 68 V CA -0.420 61.855 62.300 -0.043 0.000 0.899 68 V CB -0.114 31.664 31.823 -0.076 0.000 1.006 68 V HN 0.430 nan 8.190 nan 0.000 0.470 69 I N 2.193 122.728 120.570 -0.058 0.000 2.793 69 I HA 0.909 5.080 4.170 0.000 0.000 0.313 69 I C 0.560 176.634 176.117 -0.072 0.000 0.998 69 I CA -0.806 60.460 61.300 -0.057 0.000 1.140 69 I CB 1.506 39.483 38.000 -0.040 0.000 1.327 69 I HN 0.534 nan 8.210 nan 0.000 0.491 70 A N 4.403 127.183 122.820 -0.068 0.000 2.462 70 A HA 0.524 4.845 4.320 0.000 0.000 0.243 70 A C 0.072 177.621 177.584 -0.058 0.000 1.076 70 A CA -0.163 51.832 52.037 -0.069 0.000 0.773 70 A CB 0.155 19.119 19.000 -0.059 0.000 1.010 70 A HN 0.852 nan 8.150 nan 0.000 0.493 71 R N 1.246 121.708 120.500 -0.062 0.000 2.698 71 R HA 0.462 4.802 4.340 0.000 0.000 0.275 71 R C -0.847 175.419 176.300 -0.055 0.000 1.001 71 R CA -0.611 55.457 56.100 -0.054 0.000 0.896 71 R CB 2.320 32.588 30.300 -0.054 0.000 1.218 71 R HN 0.729 nan 8.270 nan 0.000 0.462 72 S N 1.094 116.766 115.700 -0.047 0.000 2.617 72 S HA 0.217 4.687 4.470 0.000 0.000 0.269 72 S C -0.049 174.520 174.600 -0.052 0.000 1.292 72 S CA -0.516 57.656 58.200 -0.047 0.000 1.010 72 S CB 0.639 63.818 63.200 -0.036 0.000 0.944 72 S HN 0.453 nan 8.310 nan 0.000 0.536 73 N N 1.555 120.222 118.700 -0.056 0.000 2.851 73 N HA 0.353 5.093 4.740 0.000 0.000 0.248 73 N C -2.437 173.047 175.510 -0.044 0.000 1.221 73 N CA -2.119 50.894 53.050 -0.061 0.000 0.847 73 N CB 1.120 39.551 38.487 -0.094 0.000 1.150 73 N HN 0.148 nan 8.380 nan 0.000 0.507 74 P HA 0.015 nan 4.420 nan 0.000 0.225 74 P C 0.974 178.268 177.300 -0.010 0.000 1.156 74 P CA 0.798 63.887 63.100 -0.018 0.000 0.787 74 P CB 0.769 32.461 31.700 -0.014 0.000 0.802 75 Q N -0.360 119.434 119.800 -0.010 0.000 1.967 75 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 75 Q C 2.025 178.030 176.000 0.007 0.000 0.985 75 Q CA 1.219 57.024 55.803 0.004 0.000 0.839 75 Q CB -1.549 27.192 28.738 0.006 0.000 0.906 75 Q HN 0.099 nan 8.270 nan 0.000 0.423 76 L N 1.231 122.446 121.223 -0.013 0.000 2.013 76 L HA -0.243 4.097 4.340 0.000 0.000 0.212 76 L C 1.266 178.132 176.870 -0.006 0.000 1.073 76 L CA 2.085 56.916 54.840 -0.015 0.000 0.753 76 L CB -1.050 40.972 42.059 -0.060 0.000 0.890 76 L HN 0.258 nan 8.230 nan 0.000 0.432 77 D N -0.547 119.843 120.400 -0.016 0.000 2.182 77 D HA -0.179 4.461 4.640 0.000 0.000 0.201 77 D C 1.899 178.203 176.300 0.007 0.000 0.986 77 D CA 1.040 55.032 54.000 -0.012 0.000 0.847 77 D CB -0.177 40.612 40.800 -0.017 0.000 0.942 77 D HN 0.447 nan 8.370 nan 0.000 0.467 78 N N 0.235 118.945 118.700 0.015 0.000 2.135 78 N HA -0.075 4.665 4.740 0.000 0.000 0.186 78 N C 1.871 177.410 175.510 0.047 0.000 1.027 78 N CA 0.205 53.271 53.050 0.027 0.000 0.849 78 N CB -0.414 38.089 38.487 0.026 0.000 1.002 78 N HN 0.067 nan 8.380 nan 0.000 0.425 79 L N 1.565 122.823 121.223 0.058 0.000 2.021 79 L HA -0.141 4.200 4.340 0.000 0.000 0.215 79 L C 2.228 179.167 176.870 0.116 0.000 1.074 79 L CA 1.307 56.203 54.840 0.094 0.000 0.760 79 L CB -1.076 41.046 42.059 0.105 0.000 0.889 79 L HN 0.207 nan 8.230 nan 0.000 0.433 80 L N -1.346 119.923 121.223 0.076 0.000 2.191 80 L HA -0.241 4.099 4.340 0.000 0.000 0.212 80 L C 2.505 179.424 176.870 0.082 0.000 1.103 80 L CA 1.056 55.935 54.840 0.064 0.000 0.769 80 L CB -0.462 41.592 42.059 -0.009 0.000 0.908 80 L HN 0.279 nan 8.230 nan 0.000 0.438 81 K N 0.114 120.552 120.400 0.063 0.000 2.103 81 K HA -0.105 4.215 4.320 0.000 0.000 0.204 81 K C 1.923 178.567 176.600 0.074 0.000 1.052 81 K CA 1.451 57.770 56.287 0.054 0.000 0.945 81 K CB 0.115 32.636 32.500 0.035 0.000 0.722 81 K HN 0.299 nan 8.250 nan 0.000 0.443 82 S N -0.771 114.980 115.700 0.085 0.000 2.597 82 S HA 0.044 4.515 4.470 0.000 0.000 0.224 82 S C 0.166 174.821 174.600 0.092 0.000 0.955 82 S CA -0.765 57.480 58.200 0.074 0.000 0.933 82 S CB -0.416 62.815 63.200 0.051 0.000 0.788 82 S HN 0.254 nan 8.310 nan 0.000 0.488 83 Y N 2.614 122.927 120.300 0.021 0.000 2.805 83 Y HA 0.232 4.782 4.550 0.001 0.000 0.337 83 Y C 0.419 176.344 175.900 0.042 0.000 1.252 83 Y CA 0.730 58.844 58.100 0.023 0.000 1.515 83 Y CB 0.293 38.752 38.460 -0.002 0.000 1.305 83 Y HN 0.433 nan 8.280 nan 0.000 0.600 84 E N 4.184 124.003 120.200 -0.636 0.000 2.363 84 E HA 0.174 4.524 4.350 0.000 0.000 0.281 84 E C -2.259 174.111 176.600 -0.383 0.000 0.953 84 E CA -0.914 55.314 56.400 -0.287 0.000 0.778 84 E CB 1.187 30.815 29.700 -0.121 0.000 1.220 84 E HN 0.583 nan 8.360 nan 0.000 0.431 85 Y N 3.430 123.645 120.300 -0.142 0.000 2.328 85 Y HA 0.468 5.019 4.550 0.000 0.000 0.337 85 Y C -0.805 175.102 175.900 0.012 0.000 1.008 85 Y CA -0.544 57.535 58.100 -0.034 0.000 1.129 85 Y CB 0.814 39.371 38.460 0.162 0.000 1.185 85 Y HN 0.357 nan 8.280 nan 0.000 0.476 86 R N 7.493 127.588 120.500 -0.675 0.000 2.338 86 R HA 0.411 4.751 4.340 0.000 0.000 0.317 86 R C -0.841 175.051 176.300 -0.681 0.000 0.968 86 R CA -0.907 54.908 56.100 -0.476 0.000 0.849 86 R CB 1.484 31.623 30.300 -0.268 0.000 1.128 86 R HN 0.748 nan 8.270 nan 0.000 0.448 87 I N 2.240 122.644 120.570 -0.277 0.000 2.741 87 I HA -0.008 4.162 4.170 0.000 0.000 0.288 87 I C 1.150 177.210 176.117 -0.095 0.000 1.192 87 I CA 0.576 61.834 61.300 -0.071 0.000 1.426 87 I CB 0.377 38.402 38.000 0.041 0.000 1.367 87 I HN 0.655 nan 8.210 nan 0.000 0.563 88 G N 5.173 113.953 108.800 -0.033 0.000 2.441 88 G HA2 0.528 4.488 3.960 0.000 0.000 0.334 88 G HA3 0.528 4.488 3.960 0.000 0.000 0.334 88 G C -0.520 174.375 174.900 -0.008 0.000 1.161 88 G CA -0.638 44.435 45.100 -0.045 0.000 0.935 88 G HN 0.363 nan 8.290 nan 0.000 0.488 89 V N 0.874 120.779 119.914 -0.015 0.000 2.694 89 V HA 0.382 4.502 4.120 0.000 0.000 0.306 89 V C 1.639 177.727 176.094 -0.010 0.000 1.054 89 V CA 2.139 64.440 62.300 0.003 0.000 1.161 89 V CB 0.644 32.474 31.823 0.012 0.000 0.916 89 V HN 1.849 nan 8.190 nan 0.000 0.490 90 G N 3.590 112.378 108.800 -0.021 0.000 2.238 90 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 90 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 90 G C -0.072 174.713 174.900 -0.191 0.000 0.996 90 G CA -0.025 45.017 45.100 -0.097 0.000 0.632 90 G HN 0.663 nan 8.290 nan 0.000 0.503 91 D N 0.328 120.660 120.400 -0.113 0.000 2.362 91 D HA 0.508 5.148 4.640 0.000 0.000 0.242 91 D C 0.500 176.675 176.300 -0.208 0.000 1.132 91 D CA 0.125 54.036 54.000 -0.149 0.000 0.907 91 D CB 1.764 42.527 40.800 -0.062 0.000 1.195 91 D HN 0.233 nan 8.370 nan 0.000 0.429 92 V N 2.308 122.069 119.914 -0.254 0.000 2.459 92 V HA 0.292 4.412 4.120 0.000 0.000 0.295 92 V C -0.214 175.804 176.094 -0.127 0.000 1.029 92 V CA -0.862 61.333 62.300 -0.175 0.000 0.874 92 V CB 1.520 33.221 31.823 -0.202 0.000 0.985 92 V HN 0.274 nan 8.190 nan 0.000 0.438 93 L N 4.497 125.701 121.223 -0.031 0.000 2.322 93 L HA 0.564 4.904 4.340 0.000 0.000 0.279 93 L C -0.079 176.790 176.870 -0.002 0.000 1.036 93 L CA -0.182 54.638 54.840 -0.033 0.000 0.807 93 L CB 1.468 43.535 42.059 0.012 0.000 1.226 93 L HN 0.651 nan 8.230 nan 0.000 0.433 94 M N 3.489 123.072 119.600 -0.028 0.000 2.088 94 M HA 0.466 4.946 4.480 0.000 0.000 0.346 94 M C -1.393 174.907 176.300 0.000 0.000 1.111 94 M CA -0.560 54.734 55.300 -0.010 0.000 1.017 94 M CB 0.856 33.435 32.600 -0.035 0.000 1.568 94 M HN 0.262 nan 8.290 nan 0.000 0.445 95 V N 4.778 124.715 119.914 0.038 0.000 2.334 95 V HA 0.363 4.483 4.120 0.000 0.000 0.281 95 V C -0.157 175.935 176.094 -0.003 0.000 1.016 95 V CA -0.557 61.759 62.300 0.027 0.000 0.832 95 V CB 1.351 33.228 31.823 0.090 0.000 0.999 95 V HN 0.832 nan 8.190 nan 0.000 0.439 96 T N 4.597 119.091 114.554 -0.099 0.000 2.767 96 T HA 0.556 4.906 4.350 0.000 0.000 0.284 96 T C -0.166 174.379 174.700 -0.259 0.000 0.973 96 T CA -0.372 61.556 62.100 -0.288 0.000 0.996 96 T CB 1.530 70.038 68.868 -0.600 0.000 0.927 96 T HN 0.346 nan 8.240 nan 0.000 0.456 97 V N 3.994 123.788 119.914 -0.200 0.000 2.340 97 V HA 0.243 4.363 4.120 0.000 0.000 0.277 97 V C 0.056 176.188 176.094 0.063 0.000 1.017 97 V CA -1.370 60.959 62.300 0.048 0.000 0.820 97 V CB 0.449 32.357 31.823 0.141 0.000 1.028 97 V HN 0.866 nan 8.190 nan 0.000 0.436 98 W N 2.928 124.293 121.300 0.109 0.000 2.470 98 W HA -0.023 4.637 4.660 0.000 0.000 0.341 98 W C 1.153 177.748 176.519 0.126 0.000 1.199 98 W CA 0.630 58.031 57.345 0.093 0.000 1.339 98 W CB 0.172 29.670 29.460 0.063 0.000 1.178 98 W HN 0.760 nan 8.180 nan 0.000 0.578 99 D N 0.144 120.671 120.400 0.211 0.000 3.077 99 D HA -0.231 4.409 4.640 0.000 0.000 0.217 99 D C -0.346 175.758 176.300 -0.327 0.000 1.162 99 D CA 1.592 55.580 54.000 -0.020 0.000 0.943 99 D CB -1.393 39.396 40.800 -0.017 0.000 1.122 99 D HN 0.540 nan 8.370 nan 0.000 0.413 100 H N -2.113 117.001 119.070 0.072 0.000 2.490 100 H HA 0.208 4.764 4.556 0.000 0.000 0.230 100 H C -1.894 173.449 175.328 0.026 0.000 1.417 100 H CA -1.032 55.054 56.048 0.064 0.000 1.449 100 H CB 1.137 30.959 29.762 0.100 0.000 1.649 100 H HN -0.064 nan 8.280 nan 0.000 0.519 101 P HA -0.200 nan 4.420 nan 0.000 0.220 101 P C 1.547 178.869 177.300 0.037 0.000 1.148 101 P CA 1.037 64.148 63.100 0.019 0.000 0.803 101 P CB 0.499 32.199 31.700 -0.000 0.000 0.782 102 E N 0.396 120.639 120.200 0.072 0.000 2.265 102 E HA -0.127 4.223 4.350 0.000 0.000 0.196 102 E C 1.684 178.310 176.600 0.043 0.000 0.996 102 E CA 1.098 57.537 56.400 0.064 0.000 0.832 102 E CB -0.979 28.783 29.700 0.103 0.000 0.756 102 E HN 0.312 nan 8.360 nan 0.000 0.491 103 L N 0.363 121.629 121.223 0.073 0.000 2.362 103 L HA 0.063 4.403 4.340 0.000 0.000 0.204 103 L C 2.503 179.380 176.870 0.012 0.000 1.060 103 L CA 0.990 55.844 54.840 0.023 0.000 0.827 103 L CB -0.459 41.671 42.059 0.120 0.000 1.027 103 L HN 0.010 nan 8.230 nan 0.000 0.474 104 T N -0.393 114.180 114.554 0.031 0.000 2.708 104 T HA -0.118 4.233 4.350 0.000 0.000 0.266 104 T C 0.961 175.644 174.700 -0.028 0.000 1.037 104 T CA 1.896 63.986 62.100 -0.017 0.000 1.146 104 T CB -0.280 68.539 68.868 -0.082 0.000 0.865 104 T HN 0.409 nan 8.240 nan 0.000 0.435 105 T N -0.452 114.089 114.554 -0.022 0.000 3.418 105 T HA 0.329 4.679 4.350 0.000 0.000 0.315 105 T C -2.241 172.451 174.700 -0.013 0.000 1.447 105 T CA -1.298 60.790 62.100 -0.018 0.000 1.641 105 T CB 1.661 70.518 68.868 -0.018 0.000 0.904 105 T HN 0.074 nan 8.240 nan 0.000 0.640 106 P HA 0.110 nan 4.420 nan 0.000 0.220 106 P C 1.004 178.292 177.300 -0.020 0.000 1.152 106 P CA 0.521 63.602 63.100 -0.031 0.000 0.812 106 P CB 0.114 31.776 31.700 -0.063 0.000 0.792 107 A N -0.539 122.273 122.820 -0.013 0.000 2.610 107 A HA 0.595 4.916 4.320 0.000 0.000 0.286 107 A C 0.931 178.526 177.584 0.019 0.000 1.306 107 A CA 0.198 52.234 52.037 -0.002 0.000 0.942 107 A CB -0.735 18.264 19.000 -0.003 0.000 1.112 107 A HN 0.374 nan 8.150 nan 0.000 0.527 108 G N -0.657 108.153 108.800 0.017 0.000 2.660 108 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 108 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 108 G C 0.002 174.926 174.900 0.040 0.000 1.345 108 G CA 0.187 45.306 45.100 0.032 0.000 0.877 108 G HN 0.309 nan 8.290 nan 0.000 0.549 109 Q N -1.473 118.363 119.800 0.059 0.000 2.316 109 Q HA 0.307 4.647 4.340 0.000 0.000 0.235 109 Q C 1.881 177.915 176.000 0.058 0.000 0.863 109 Q CA 0.937 56.764 55.803 0.040 0.000 0.939 109 Q CB 0.289 29.044 28.738 0.028 0.000 1.108 109 Q HN 0.624 nan 8.270 nan 0.000 0.522 110 Y N 1.010 121.306 120.300 -0.006 0.000 2.220 110 Y HA 0.045 4.595 4.550 0.001 0.000 0.291 110 Y C 0.298 176.198 175.900 -0.001 0.000 1.129 110 Y CA 0.680 58.778 58.100 -0.003 0.000 1.161 110 Y CB 0.470 38.928 38.460 -0.002 0.000 0.997 110 Y HN -0.146 nan 8.280 nan 0.000 0.522 111 R N 1.399 122.033 120.500 0.224 0.000 2.539 111 R HA 0.148 4.488 4.340 0.000 0.000 0.275 111 R C 0.543 176.855 176.300 0.020 0.000 1.077 111 R CA 0.266 56.461 56.100 0.158 0.000 1.097 111 R CB 0.695 31.088 30.300 0.154 0.000 1.018 111 R HN 0.312 nan 8.270 nan 0.000 0.483 112 S N 1.315 117.019 115.700 0.007 0.000 2.573 112 S HA 0.027 4.498 4.470 0.000 0.000 0.277 112 S C 1.341 175.943 174.600 0.005 0.000 1.346 112 S CA -0.106 58.083 58.200 -0.017 0.000 1.034 112 S CB 1.434 64.630 63.200 -0.006 0.000 0.879 112 S HN 0.704 nan 8.310 nan 0.000 0.528 113 A N 2.397 125.210 122.820 -0.011 0.000 1.908 113 A HA -0.062 4.258 4.320 0.000 0.000 0.218 113 A C 2.532 180.125 177.584 0.016 0.000 1.181 113 A CA 2.030 54.064 52.037 -0.004 0.000 0.627 113 A CB -1.616 17.370 19.000 -0.023 0.000 0.818 113 A HN 1.514 nan 8.150 nan 0.000 0.445 114 S N -0.571 115.135 115.700 0.009 0.000 2.481 114 S HA -0.103 4.367 4.470 0.000 0.000 0.231 114 S C 0.909 175.565 174.600 0.094 0.000 0.996 114 S CA 1.371 59.581 58.200 0.016 0.000 0.942 114 S CB -0.342 62.842 63.200 -0.026 0.000 0.768 114 S HN 0.449 nan 8.310 nan 0.000 0.520 115 D N 1.242 121.697 120.400 0.093 0.000 2.339 115 D HA 0.132 4.772 4.640 0.000 0.000 0.217 115 D C 1.157 177.531 176.300 0.123 0.000 1.050 115 D CA 1.138 55.217 54.000 0.132 0.000 0.856 115 D CB 0.578 41.438 40.800 0.100 0.000 0.922 115 D HN 0.707 nan 8.370 nan 0.000 0.518 116 T N -3.196 111.419 114.554 0.102 0.000 3.399 116 T HA 0.445 4.795 4.350 0.000 0.000 0.305 116 T C 0.830 175.577 174.700 0.079 0.000 0.983 116 T CA -0.460 61.682 62.100 0.071 0.000 0.967 116 T CB 0.454 69.345 68.868 0.039 0.000 1.186 116 T HN -0.038 nan 8.240 nan 0.000 0.504 117 G N 1.235 110.119 108.800 0.139 0.000 2.509 117 G HA2 0.511 4.471 3.960 0.000 0.000 0.269 117 G HA3 0.511 4.471 3.960 0.000 0.000 0.269 117 G C -0.588 174.435 174.900 0.206 0.000 1.416 117 G CA -0.937 44.248 45.100 0.141 0.000 1.052 117 G HN 0.448 nan 8.290 nan 0.000 0.542 118 N N -0.006 118.823 118.700 0.215 0.000 2.483 118 N HA 0.163 4.904 4.740 0.000 0.000 0.267 118 N C -1.340 174.365 175.510 0.324 0.000 0.998 118 N CA -0.399 52.798 53.050 0.245 0.000 0.918 118 N CB 1.791 40.391 38.487 0.187 0.000 1.215 118 N HN 0.309 nan 8.380 nan 0.000 0.500 119 W N 1.367 122.682 121.300 0.025 0.000 2.216 119 W HA 0.175 4.835 4.660 0.001 0.000 0.326 119 W C 0.467 177.002 176.519 0.027 0.000 1.319 119 W CA -0.565 56.791 57.345 0.017 0.000 1.213 119 W CB 0.371 29.840 29.460 0.014 0.000 1.171 119 W HN 0.089 nan 8.180 nan 0.000 0.557 120 V N 5.475 125.496 119.914 0.179 0.000 2.372 120 V HA 0.059 4.180 4.120 0.000 0.000 0.261 120 V C 0.395 176.568 176.094 0.131 0.000 1.055 120 V CA -0.772 61.600 62.300 0.120 0.000 0.930 120 V CB -0.927 30.928 31.823 0.053 0.000 1.031 120 V HN 0.487 nan 8.190 nan 0.000 0.479 121 N N 2.476 121.261 118.700 0.142 0.000 2.317 121 N HA 0.090 4.830 4.740 0.000 0.000 0.245 121 N C 1.571 177.133 175.510 0.086 0.000 1.294 121 N CA 0.294 53.422 53.050 0.130 0.000 0.924 121 N CB 0.431 38.986 38.487 0.113 0.000 1.186 121 N HN 0.699 nan 8.380 nan 0.000 0.495 122 S N -0.100 115.645 115.700 0.076 0.000 2.402 122 S HA -0.223 4.247 4.470 0.000 0.000 0.233 122 S C 1.134 175.759 174.600 0.043 0.000 1.030 122 S CA 1.578 59.810 58.200 0.054 0.000 1.003 122 S CB -0.408 62.821 63.200 0.050 0.000 0.813 122 S HN 0.793 nan 8.310 nan 0.000 0.477 123 D N 0.813 121.240 120.400 0.046 0.000 2.336 123 D HA 0.190 4.831 4.640 0.000 0.000 0.229 123 D C 1.381 177.704 176.300 0.038 0.000 1.061 123 D CA 0.591 54.614 54.000 0.039 0.000 0.875 123 D CB -0.887 39.937 40.800 0.039 0.000 0.904 123 D HN 0.625 nan 8.370 nan 0.000 0.525 124 G N 0.342 109.167 108.800 0.042 0.000 2.155 124 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 124 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 124 G C 0.470 175.396 174.900 0.043 0.000 0.983 124 G CA 0.926 46.047 45.100 0.036 0.000 0.676 124 G HN 0.793 nan 8.290 nan 0.000 0.528 125 T N -1.401 113.188 114.554 0.058 0.000 2.936 125 T HA 0.787 5.137 4.350 0.000 0.000 0.282 125 T C 0.438 175.195 174.700 0.094 0.000 1.003 125 T CA -0.385 61.756 62.100 0.067 0.000 1.005 125 T CB 2.442 71.354 68.868 0.073 0.000 1.097 125 T HN 1.277 nan 8.240 nan 0.000 0.532 126 I N -1.840 118.790 120.570 0.101 0.000 2.910 126 I HA 0.811 4.982 4.170 0.000 0.000 0.310 126 I C -0.871 175.350 176.117 0.173 0.000 1.043 126 I CA -1.611 59.774 61.300 0.142 0.000 1.053 126 I CB 1.625 39.706 38.000 0.135 0.000 1.242 126 I HN 0.630 nan 8.210 nan 0.000 0.452 127 F N 3.545 123.523 119.950 0.047 0.000 2.404 127 F HA 0.587 5.114 4.527 0.000 0.000 0.339 127 F C -1.359 174.467 175.800 0.045 0.000 1.105 127 F CA -0.369 57.642 58.000 0.018 0.000 1.087 127 F CB 0.960 39.935 39.000 -0.042 0.000 1.143 127 F HN 0.490 nan 8.300 nan 0.000 0.491 128 Y N 6.454 126.141 120.300 -1.023 0.000 2.477 128 Y HA 0.472 5.023 4.550 0.000 0.000 0.347 128 Y C -2.420 172.704 175.900 -1.294 0.000 0.981 128 Y CA -2.671 54.909 58.100 -0.867 0.000 1.033 128 Y CB 1.857 40.066 38.460 -0.420 0.000 1.245 128 Y HN 0.465 nan 8.280 nan 0.000 0.455 129 P HA -0.041 nan 4.420 nan 0.000 0.263 129 P C -0.787 176.012 177.300 -0.835 0.000 1.175 129 P CA 1.264 63.736 63.100 -1.046 0.000 0.761 129 P CB 0.160 31.113 31.700 -1.246 0.000 0.794 130 Y N 0.276 120.362 120.300 -0.356 0.000 2.884 130 Y HA -0.313 4.238 4.550 0.000 0.000 0.483 130 Y C 1.697 177.278 175.900 -0.531 0.000 1.209 130 Y CA 1.553 59.291 58.100 -0.603 0.000 2.681 130 Y CB -2.537 35.230 38.460 -1.155 0.000 0.894 130 Y HN 0.484 nan 8.280 nan 0.000 0.529 131 I N -1.290 119.131 120.570 -0.249 0.000 3.427 131 I HA 0.523 4.694 4.170 0.000 0.000 0.288 131 I C 1.631 177.685 176.117 -0.105 0.000 1.249 131 I CA 1.028 62.269 61.300 -0.100 0.000 1.421 131 I CB -0.036 37.937 38.000 -0.044 0.000 1.086 131 I HN 0.636 nan 8.210 nan 0.000 0.448 132 G N 2.394 111.024 108.800 -0.282 0.000 2.527 132 G HA2 -0.284 3.677 3.960 0.000 0.000 0.268 132 G HA3 -0.284 3.677 3.960 0.000 0.000 0.268 132 G C -0.349 174.489 174.900 -0.104 0.000 1.175 132 G CA 0.073 45.072 45.100 -0.169 0.000 0.962 132 G HN 0.494 nan 8.290 nan 0.000 0.560 133 K N 0.227 120.683 120.400 0.095 0.000 2.322 133 K HA 0.481 4.802 4.320 0.000 0.000 0.283 133 K C -0.337 176.288 176.600 0.041 0.000 1.042 133 K CA -0.173 56.175 56.287 0.102 0.000 0.958 133 K CB 1.634 34.212 32.500 0.129 0.000 0.984 133 K HN 0.443 nan 8.250 nan 0.000 0.473 134 V N 3.139 123.073 119.914 0.034 0.000 2.444 134 V HA 0.092 4.212 4.120 0.000 0.000 0.294 134 V C -0.269 175.841 176.094 0.026 0.000 1.022 134 V CA -1.003 61.305 62.300 0.013 0.000 0.850 134 V CB 1.428 33.242 31.823 -0.016 0.000 0.992 134 V HN 0.677 nan 8.190 nan 0.000 0.426 135 Q N 3.665 123.477 119.800 0.020 0.000 2.313 135 Q HA 0.376 4.716 4.340 0.000 0.000 0.266 135 Q C 0.215 176.222 176.000 0.011 0.000 0.989 135 Q CA 0.648 56.463 55.803 0.020 0.000 0.890 135 Q CB 1.510 30.257 28.738 0.016 0.000 1.200 135 Q HN 0.821 nan 8.270 nan 0.000 0.396 136 V N 1.053 120.975 119.914 0.014 0.000 3.332 136 V HA 0.598 4.718 4.120 0.000 0.000 0.263 136 V C 0.424 176.518 176.094 -0.000 0.000 1.562 136 V CA 0.303 62.607 62.300 0.008 0.000 1.040 136 V CB -0.233 31.599 31.823 0.016 0.000 0.857 136 V HN 0.738 nan 8.190 nan 0.000 0.428 137 A N 1.057 123.877 122.820 -0.000 0.000 2.492 137 A HA 0.551 4.871 4.320 0.000 0.000 0.254 137 A C 1.595 179.160 177.584 -0.031 0.000 1.091 137 A CA 0.960 52.988 52.037 -0.016 0.000 0.768 137 A CB -0.646 18.349 19.000 -0.008 0.000 1.028 137 A HN 2.176 nan 8.150 nan 0.000 0.498 138 G N 1.938 110.702 108.800 -0.060 0.000 2.195 138 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 138 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 138 G C 0.360 175.222 174.900 -0.064 0.000 0.984 138 G CA 0.577 45.635 45.100 -0.069 0.000 0.633 138 G HN 0.793 nan 8.290 nan 0.000 0.525 139 K N 0.797 121.169 120.400 -0.046 0.000 2.132 139 K HA 0.616 4.936 4.320 0.000 0.000 0.241 139 K C 0.505 177.094 176.600 -0.019 0.000 1.000 139 K CA 0.178 56.449 56.287 -0.027 0.000 0.911 139 K CB 1.057 33.551 32.500 -0.011 0.000 1.093 139 K HN 0.337 nan 8.250 nan 0.000 0.460 140 T N -2.807 111.749 114.554 0.004 0.000 2.925 140 T HA 0.180 4.530 4.350 0.000 0.000 0.285 140 T C 1.467 176.198 174.700 0.052 0.000 1.021 140 T CA -0.954 61.169 62.100 0.038 0.000 1.042 140 T CB 1.230 70.118 68.868 0.033 0.000 1.037 140 T HN 0.313 nan 8.240 nan 0.000 0.481 141 V N 0.424 120.390 119.914 0.087 0.000 2.453 141 V HA -0.170 3.950 4.120 0.000 0.000 0.252 141 V C 2.421 178.541 176.094 0.044 0.000 1.068 141 V CA 1.953 64.294 62.300 0.068 0.000 1.070 141 V CB -1.767 30.107 31.823 0.085 0.000 0.664 141 V HN 0.883 nan 8.190 nan 0.000 0.461 142 S N -0.458 115.270 115.700 0.046 0.000 2.357 142 S HA -0.173 4.297 4.470 0.000 0.000 0.221 142 S C 2.005 176.617 174.600 0.019 0.000 1.031 142 S CA 1.582 59.803 58.200 0.034 0.000 0.982 142 S CB -0.319 62.902 63.200 0.035 0.000 0.853 142 S HN 0.689 nan 8.310 nan 0.000 0.458 143 Q N 0.640 120.450 119.800 0.017 0.000 2.014 143 Q HA -0.144 4.196 4.340 0.000 0.000 0.207 143 Q C 2.277 178.277 176.000 -0.001 0.000 0.993 143 Q CA 1.904 57.711 55.803 0.006 0.000 0.850 143 Q CB -0.524 28.217 28.738 0.004 0.000 0.916 143 Q HN 0.334 nan 8.270 nan 0.000 0.417 144 V N 0.767 120.681 119.914 -0.001 0.000 2.380 144 V HA -0.327 3.793 4.120 0.000 0.000 0.251 144 V C 2.302 178.377 176.094 -0.031 0.000 1.063 144 V CA 2.227 64.518 62.300 -0.016 0.000 1.055 144 V CB -0.695 31.122 31.823 -0.011 0.000 0.657 144 V HN 0.353 nan 8.190 nan 0.000 0.455 145 R N -0.059 120.433 120.500 -0.013 0.000 2.073 145 R HA -0.220 4.121 4.340 0.000 0.000 0.234 145 R C 2.395 178.683 176.300 -0.020 0.000 1.134 145 R CA 2.036 58.128 56.100 -0.014 0.000 0.952 145 R CB -0.227 30.084 30.300 0.018 0.000 0.850 145 R HN 0.622 nan 8.270 nan 0.000 0.433 146 Q N 0.073 119.867 119.800 -0.009 0.000 2.079 146 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 146 Q C 1.801 177.790 176.000 -0.019 0.000 0.974 146 Q CA 1.421 57.219 55.803 -0.008 0.000 0.840 146 Q CB -0.196 28.541 28.738 -0.002 0.000 0.898 146 Q HN 0.369 nan 8.270 nan 0.000 0.430 147 D N 1.181 121.567 120.400 -0.023 0.000 2.103 147 D HA -0.183 4.458 4.640 0.000 0.000 0.190 147 D C 1.726 177.996 176.300 -0.050 0.000 0.997 147 D CA 1.273 55.256 54.000 -0.028 0.000 0.833 147 D CB -0.173 40.611 40.800 -0.027 0.000 0.961 147 D HN 0.197 nan 8.370 nan 0.000 0.447 148 I N 0.148 120.663 120.570 -0.091 0.000 2.286 148 I HA -0.258 3.913 4.170 0.000 0.000 0.248 148 I C 2.343 178.394 176.117 -0.111 0.000 1.115 148 I CA 1.165 62.371 61.300 -0.157 0.000 1.392 148 I CB -0.413 37.406 38.000 -0.302 0.000 1.065 148 I HN 0.059 nan 8.210 nan 0.000 0.418 149 T N 0.298 114.812 114.554 -0.066 0.000 2.643 149 T HA -0.206 4.144 4.350 0.000 0.000 0.264 149 T C 2.136 176.834 174.700 -0.005 0.000 1.045 149 T CA 2.039 64.123 62.100 -0.026 0.000 1.155 149 T CB -0.461 68.405 68.868 -0.004 0.000 0.863 149 T HN 0.557 nan 8.240 nan 0.000 0.420 150 S N 2.226 117.924 115.700 -0.003 0.000 2.359 150 S HA -0.190 4.280 4.470 0.000 0.000 0.224 150 S C 2.091 176.707 174.600 0.027 0.000 1.035 150 S CA 1.113 59.318 58.200 0.010 0.000 1.018 150 S CB -0.487 62.716 63.200 0.005 0.000 0.876 150 S HN 0.464 nan 8.310 nan 0.000 0.448 151 R N 0.084 120.599 120.500 0.024 0.000 2.115 151 R HA 0.149 4.490 4.340 0.000 0.000 0.230 151 R C 1.958 178.333 176.300 0.126 0.000 1.111 151 R CA 0.967 57.104 56.100 0.061 0.000 0.976 151 R CB -0.497 29.824 30.300 0.034 0.000 0.870 151 R HN 0.333 nan 8.270 nan 0.000 0.445 152 L N 0.715 121.989 121.223 0.084 0.000 2.552 152 L HA -0.000 4.340 4.340 0.000 0.000 0.227 152 L C 1.408 178.373 176.870 0.159 0.000 1.146 152 L CA 1.628 56.546 54.840 0.131 0.000 0.858 152 L CB -0.305 41.773 42.059 0.031 0.000 0.969 152 L HN 0.040 nan 8.230 nan 0.000 0.451 153 T N -1.897 112.717 114.554 0.101 0.000 2.942 153 T HA -0.142 4.208 4.350 0.000 0.000 0.265 153 T C 1.813 176.520 174.700 0.012 0.000 1.062 153 T CA 1.487 63.616 62.100 0.049 0.000 1.139 153 T CB -0.149 68.732 68.868 0.022 0.000 0.883 153 T HN 0.514 nan 8.240 nan 0.000 0.468 154 T N 0.208 114.762 114.554 -0.001 0.000 2.929 154 T HA -0.114 4.236 4.350 0.000 0.000 0.271 154 T C 1.427 175.882 174.700 -0.409 0.000 1.085 154 T CA 1.009 62.975 62.100 -0.222 0.000 1.125 154 T CB -0.427 68.244 68.868 -0.328 0.000 0.874 154 T HN 0.568 nan 8.240 nan 0.000 0.494 155 Y N 1.285 121.546 120.300 -0.065 0.000 2.524 155 Y HA 0.472 5.023 4.550 0.000 0.000 0.270 155 Y C 1.133 176.952 175.900 -0.135 0.000 1.094 155 Y CA -0.731 57.286 58.100 -0.137 0.000 1.276 155 Y CB 0.520 38.841 38.460 -0.232 0.000 1.130 155 Y HN 0.327 nan 8.280 nan 0.000 0.536 156 I N -1.922 118.670 120.570 0.036 0.000 2.802 156 I HA 0.424 4.595 4.170 0.000 0.000 0.298 156 I C -0.815 175.313 176.117 0.019 0.000 1.176 156 I CA -1.188 60.113 61.300 0.001 0.000 1.025 156 I CB 2.282 40.233 38.000 -0.082 0.000 1.243 156 I HN -0.108 nan 8.210 nan 0.000 0.424 157 E N 3.175 123.396 120.200 0.035 0.000 2.324 157 E HA 0.206 4.556 4.350 0.000 0.000 0.271 157 E C -0.178 176.453 176.600 0.052 0.000 1.028 157 E CA 0.105 56.525 56.400 0.033 0.000 0.890 157 E CB 0.555 30.274 29.700 0.031 0.000 1.004 157 E HN 0.763 nan 8.360 nan 0.000 0.431 158 S N 2.858 118.581 115.700 0.038 0.000 3.697 158 S HA -0.111 4.359 4.470 0.000 0.000 0.388 158 S C -2.434 172.204 174.600 0.065 0.000 0.941 158 S CA 0.056 58.281 58.200 0.042 0.000 1.247 158 S CB -1.394 61.830 63.200 0.040 0.000 0.904 158 S HN 0.615 nan 8.310 nan 0.000 0.518 159 P HA 0.185 nan 4.420 nan 0.000 0.262 159 P C -0.201 177.157 177.300 0.097 0.000 1.199 159 P CA 0.283 63.427 63.100 0.074 0.000 0.763 159 P CB 0.369 32.094 31.700 0.041 0.000 0.790 160 Q N 2.574 122.475 119.800 0.167 0.000 2.368 160 Q HA 0.410 4.750 4.340 0.000 0.000 0.256 160 Q C -0.586 175.631 176.000 0.362 0.000 0.980 160 Q CA -0.442 55.480 55.803 0.198 0.000 0.887 160 Q CB 1.402 30.244 28.738 0.173 0.000 1.221 160 Q HN 0.169 nan 8.270 nan 0.000 0.458 161 V N 2.364 122.438 119.914 0.267 0.000 2.577 161 V HA 0.347 4.468 4.120 0.000 0.000 0.303 161 V C -0.476 175.782 176.094 0.274 0.000 1.042 161 V CA -0.832 61.621 62.300 0.255 0.000 0.872 161 V CB 2.292 34.155 31.823 0.066 0.000 0.998 161 V HN 0.582 nan 8.190 nan 0.000 0.423 162 D N 2.598 123.210 120.400 0.353 0.000 2.449 162 D HA 0.821 5.462 4.640 0.000 0.000 0.250 162 D C -1.274 175.079 176.300 0.088 0.000 1.050 162 D CA -0.380 53.771 54.000 0.252 0.000 1.024 162 D CB 2.382 43.440 40.800 0.429 0.000 1.218 162 D HN 0.299 nan 8.370 nan 0.000 0.566 163 V N 0.893 120.847 119.914 0.067 0.000 2.823 163 V HA 0.477 4.598 4.120 0.000 0.000 0.296 163 V C -0.568 175.541 176.094 0.025 0.000 1.250 163 V CA -0.639 61.673 62.300 0.020 0.000 0.939 163 V CB 1.515 33.337 31.823 -0.001 0.000 1.062 163 V HN 0.788 nan 8.190 nan 0.000 0.433 164 S N 4.504 120.203 115.700 -0.002 0.000 2.851 164 S HA 0.791 5.261 4.470 0.000 0.000 0.317 164 S C -1.061 173.478 174.600 -0.102 0.000 1.144 164 S CA -0.926 57.262 58.200 -0.021 0.000 0.862 164 S CB 2.041 65.239 63.200 -0.003 0.000 1.259 164 S HN 0.380 nan 8.310 nan 0.000 0.564 165 I N 1.855 122.295 120.570 -0.218 0.000 2.307 165 I HA 0.400 4.571 4.170 0.000 0.000 0.287 165 I C 1.316 177.169 176.117 -0.440 0.000 1.054 165 I CA -0.907 60.098 61.300 -0.491 0.000 1.218 165 I CB 0.025 37.281 38.000 -1.241 0.000 1.398 165 I HN 0.941 nan 8.210 nan 0.000 0.475 166 A N 5.269 127.928 122.820 -0.268 0.000 2.015 166 A HA 0.351 4.671 4.320 0.000 0.000 0.219 166 A C 1.086 178.546 177.584 -0.207 0.000 1.163 166 A CA 1.207 53.138 52.037 -0.177 0.000 0.646 166 A CB 0.088 19.033 19.000 -0.092 0.000 0.806 166 A HN 0.742 nan 8.150 nan 0.000 0.448 167 A N -1.175 121.451 122.820 -0.323 0.000 2.456 167 A HA 0.614 4.934 4.320 0.000 0.000 0.288 167 A C -1.180 176.211 177.584 -0.323 0.000 1.042 167 A CA -0.502 51.386 52.037 -0.248 0.000 0.738 167 A CB 0.370 19.241 19.000 -0.215 0.000 1.266 167 A HN 0.176 nan 8.150 nan 0.000 0.407 168 F N 2.541 122.416 119.950 -0.125 0.000 2.351 168 F HA 0.399 4.926 4.527 0.001 0.000 0.362 168 F C 1.474 177.227 175.800 -0.079 0.000 1.131 168 F CA 0.037 57.963 58.000 -0.123 0.000 1.187 168 F CB 0.976 39.861 39.000 -0.191 0.000 1.434 168 F HN 0.724 nan 8.300 nan 0.000 0.553 169 R N 0.016 120.547 120.500 0.052 0.000 2.342 169 R HA 0.009 4.349 4.340 0.000 0.000 0.204 169 R C 2.140 178.453 176.300 0.021 0.000 0.882 169 R CA 0.893 56.991 56.100 -0.004 0.000 1.041 169 R CB 0.240 30.471 30.300 -0.115 0.000 1.188 169 R HN 0.569 nan 8.270 nan 0.000 0.598 170 S N 1.074 116.806 115.700 0.054 0.000 2.355 170 S HA -0.118 4.352 4.470 0.000 0.000 0.222 170 S C 0.880 175.491 174.600 0.018 0.000 1.031 170 S CA 0.665 58.882 58.200 0.028 0.000 0.993 170 S CB -0.098 63.118 63.200 0.027 0.000 0.859 170 S HN 0.210 nan 8.310 nan 0.000 0.453 171 Q N 1.362 121.217 119.800 0.092 0.000 2.306 171 Q HA 0.721 5.061 4.340 0.000 0.000 0.265 171 Q C -0.728 175.335 176.000 0.105 0.000 1.022 171 Q CA -0.785 55.075 55.803 0.094 0.000 0.853 171 Q CB 1.991 30.817 28.738 0.147 0.000 1.327 171 Q HN 0.557 nan 8.270 nan 0.000 0.449 172 K N -1.237 119.208 120.400 0.074 0.000 2.615 172 K HA 0.718 5.039 4.320 0.000 0.000 0.291 172 K C -1.570 174.925 176.600 -0.175 0.000 1.017 172 K CA -0.858 55.382 56.287 -0.080 0.000 0.882 172 K CB 1.163 33.553 32.500 -0.183 0.000 1.522 172 K HN 0.327 nan 8.250 nan 0.000 0.412 173 V N 1.133 120.873 119.914 -0.291 0.000 2.686 173 V HA 0.348 4.468 4.120 0.000 0.000 0.306 173 V C -1.629 174.256 176.094 -0.348 0.000 1.065 173 V CA -0.886 61.265 62.300 -0.248 0.000 0.894 173 V CB 1.413 33.194 31.823 -0.070 0.000 1.004 173 V HN 0.668 nan 8.190 nan 0.000 0.424 174 Y N 2.924 123.270 120.300 0.077 0.000 2.425 174 Y HA 0.523 5.073 4.550 0.000 0.000 0.347 174 Y C 0.231 176.180 175.900 0.081 0.000 0.976 174 Y CA -0.745 57.400 58.100 0.074 0.000 1.190 174 Y CB 1.293 39.797 38.460 0.073 0.000 1.136 174 Y HN 0.357 nan 8.280 nan 0.000 0.517 175 V N 4.689 124.707 119.914 0.173 0.000 2.293 175 V HA 0.415 4.535 4.120 0.000 0.000 0.275 175 V C -0.153 176.028 176.094 0.144 0.000 1.021 175 V CA -0.536 61.844 62.300 0.132 0.000 0.815 175 V CB 0.494 32.357 31.823 0.066 0.000 1.025 175 V HN 0.879 nan 8.190 nan 0.000 0.448 176 T N 1.417 116.086 114.554 0.190 0.000 2.907 176 T HA 0.968 5.319 4.350 0.000 0.000 0.290 176 T C 0.328 175.124 174.700 0.160 0.000 1.066 176 T CA -0.112 62.115 62.100 0.211 0.000 1.012 176 T CB 2.136 71.180 68.868 0.292 0.000 1.184 176 T HN 1.293 nan 8.240 nan 0.000 0.522 177 G N 0.700 109.576 108.800 0.126 0.000 2.384 177 G HA2 -0.020 3.940 3.960 0.000 0.000 0.204 177 G HA3 -0.020 3.940 3.960 0.000 0.000 0.204 177 G C -1.284 173.575 174.900 -0.069 0.000 1.237 177 G CA -0.891 44.160 45.100 -0.082 0.000 1.060 177 G HN 0.669 nan 8.290 nan 0.000 0.514 178 E N 1.157 121.273 120.200 -0.140 0.000 1.972 178 E HA 0.370 4.721 4.350 0.000 0.000 0.292 178 E C 0.700 177.260 176.600 -0.067 0.000 1.193 178 E CA 0.421 56.773 56.400 -0.081 0.000 1.228 178 E CB 0.171 29.819 29.700 -0.088 0.000 1.167 178 E HN 1.260 nan 8.360 nan 0.000 0.479 179 V N -2.695 117.195 119.914 -0.040 0.000 3.001 179 V HA 0.719 4.840 4.120 0.000 0.000 0.314 179 V C 1.314 177.398 176.094 -0.017 0.000 1.099 179 V CA -0.494 61.789 62.300 -0.028 0.000 0.989 179 V CB 1.671 33.485 31.823 -0.014 0.000 1.040 179 V HN 0.254 nan 8.190 nan 0.000 0.434 180 A N 2.745 125.553 122.820 -0.019 0.000 1.863 180 A HA -0.182 4.139 4.320 0.000 0.000 0.218 180 A C 0.943 178.525 177.584 -0.004 0.000 1.233 180 A CA 2.407 54.435 52.037 -0.015 0.000 0.655 180 A CB -1.263 17.727 19.000 -0.017 0.000 0.839 180 A HN 1.026 nan 8.150 nan 0.000 0.454 181 N N -0.367 118.333 118.700 0.001 0.000 2.518 181 N HA 0.434 5.174 4.740 0.000 0.000 0.254 181 N C -1.304 174.219 175.510 0.021 0.000 0.979 181 N CA -0.259 52.797 53.050 0.010 0.000 0.930 181 N CB 1.735 40.226 38.487 0.006 0.000 1.152 181 N HN 0.208 nan 8.380 nan 0.000 0.505 182 S N 1.239 116.959 115.700 0.033 0.000 2.548 182 S HA 0.701 5.171 4.470 0.000 0.000 0.277 182 S C 0.644 175.280 174.600 0.059 0.000 1.315 182 S CA -0.465 57.767 58.200 0.054 0.000 1.050 182 S CB 1.172 64.413 63.200 0.068 0.000 0.918 182 S HN 0.738 nan 8.310 nan 0.000 0.497 183 G N 1.830 110.673 108.800 0.073 0.000 2.328 183 G HA2 0.324 4.284 3.960 0.000 0.000 0.295 183 G HA3 0.324 4.284 3.960 0.000 0.000 0.295 183 G C -1.838 173.106 174.900 0.073 0.000 1.413 183 G CA -1.075 44.071 45.100 0.076 0.000 0.817 183 G HN 0.531 nan 8.290 nan 0.000 0.546 184 K N 0.174 120.609 120.400 0.057 0.000 2.258 184 K HA 0.423 4.743 4.320 0.000 0.000 0.264 184 K C -0.311 176.261 176.600 -0.047 0.000 1.007 184 K CA 0.059 56.326 56.287 -0.033 0.000 0.941 184 K CB 0.743 33.212 32.500 -0.051 0.000 0.966 184 K HN 0.480 nan 8.250 nan 0.000 0.480 185 Q N 0.616 120.362 119.800 -0.089 0.000 2.304 185 Q HA 0.357 4.697 4.340 0.000 0.000 0.270 185 Q C -1.209 174.737 176.000 -0.090 0.000 1.035 185 Q CA -0.807 54.952 55.803 -0.074 0.000 0.781 185 Q CB 2.256 30.956 28.738 -0.064 0.000 1.261 185 Q HN 0.709 nan 8.270 nan 0.000 0.444 186 A N 3.469 126.239 122.820 -0.083 0.000 2.488 186 A HA 0.240 4.560 4.320 0.000 0.000 0.249 186 A C 0.187 177.699 177.584 -0.121 0.000 1.083 186 A CA -0.365 51.625 52.037 -0.078 0.000 0.768 186 A CB 0.133 19.096 19.000 -0.062 0.000 1.017 186 A HN 0.601 nan 8.150 nan 0.000 0.496 187 I N 2.960 123.512 120.570 -0.028 0.000 2.710 187 I HA 0.161 4.331 4.170 0.000 0.000 0.286 187 I C 1.283 177.308 176.117 -0.154 0.000 1.181 187 I CA 1.183 62.499 61.300 0.028 0.000 1.430 187 I CB -0.114 38.020 38.000 0.223 0.000 1.367 187 I HN 0.962 nan 8.210 nan 0.000 0.577 188 T N 2.572 116.933 114.554 -0.322 0.000 2.587 188 T HA 0.246 4.596 4.350 0.000 0.000 0.282 188 T C 0.820 175.312 174.700 -0.347 0.000 1.018 188 T CA -0.620 60.827 62.100 -1.088 0.000 1.120 188 T CB 0.885 68.718 68.868 -1.724 0.000 1.538 188 T HN 0.510 nan 8.240 nan 0.000 0.480 189 N N -0.135 118.326 118.700 -0.398 0.000 2.515 189 N HA 0.094 4.834 4.740 0.000 0.000 0.185 189 N C 0.018 175.563 175.510 0.059 0.000 1.109 189 N CA 0.100 53.221 53.050 0.117 0.000 0.903 189 N CB -0.369 38.211 38.487 0.154 0.000 0.969 189 N HN 0.525 nan 8.380 nan 0.000 0.450 190 I N 1.372 121.828 120.570 -0.191 0.000 2.437 190 I HA 0.343 4.513 4.170 0.000 0.000 0.298 190 I C -2.218 173.538 176.117 -0.602 0.000 0.984 190 I CA -2.582 58.526 61.300 -0.321 0.000 1.214 190 I CB 1.742 39.589 38.000 -0.254 0.000 1.365 190 I HN -0.157 nan 8.210 nan 0.000 0.469 191 P HA 0.171 nan 4.420 nan 0.000 0.271 191 P C -1.078 175.936 177.300 -0.478 0.000 1.218 191 P CA -0.298 62.166 63.100 -1.061 0.000 0.780 191 P CB 0.567 31.767 31.700 -0.834 0.000 0.901 192 L N 3.560 124.582 121.223 -0.335 0.000 2.366 192 L HA 0.384 4.724 4.340 0.000 0.000 0.266 192 L C 0.097 176.871 176.870 -0.159 0.000 1.010 192 L CA -0.104 54.613 54.840 -0.205 0.000 0.879 192 L CB 0.340 42.307 42.059 -0.153 0.000 1.228 192 L HN 0.394 nan 8.230 nan 0.000 0.439 193 T N 0.433 114.906 114.554 -0.134 0.000 2.902 193 T HA 0.349 4.699 4.350 0.000 0.000 0.280 193 T C 1.473 176.146 174.700 -0.045 0.000 0.992 193 T CA -0.398 61.651 62.100 -0.085 0.000 1.015 193 T CB 1.308 70.126 68.868 -0.083 0.000 1.044 193 T HN 0.189 nan 8.240 nan 0.000 0.520 194 V N 1.422 121.335 119.914 -0.001 0.000 2.277 194 V HA -0.247 3.873 4.120 0.000 0.000 0.253 194 V C 2.691 178.788 176.094 0.004 0.000 1.067 194 V CA 2.728 65.043 62.300 0.024 0.000 1.047 194 V CB -1.033 30.835 31.823 0.074 0.000 0.649 194 V HN 0.944 nan 8.190 nan 0.000 0.447 195 M N 0.085 119.679 119.600 -0.011 0.000 2.065 195 M HA -0.198 4.283 4.480 0.000 0.000 0.259 195 M C 1.899 178.181 176.300 -0.030 0.000 1.071 195 M CA 2.064 57.353 55.300 -0.018 0.000 1.109 195 M CB -0.832 31.749 32.600 -0.032 0.000 1.313 195 M HN 0.395 nan 8.290 nan 0.000 0.408 196 D N -0.103 120.265 120.400 -0.052 0.000 2.126 196 D HA -0.227 4.413 4.640 0.000 0.000 0.190 196 D C 1.840 178.109 176.300 -0.051 0.000 1.001 196 D CA 2.064 56.025 54.000 -0.065 0.000 0.841 196 D CB -0.430 40.311 40.800 -0.098 0.000 0.949 196 D HN 0.531 nan 8.370 nan 0.000 0.446 197 A N 0.993 123.787 122.820 -0.043 0.000 1.972 197 A HA -0.143 4.177 4.320 0.000 0.000 0.219 197 A C 2.276 179.852 177.584 -0.013 0.000 1.169 197 A CA 0.826 52.846 52.037 -0.030 0.000 0.635 197 A CB -0.361 18.628 19.000 -0.018 0.000 0.810 197 A HN 0.147 nan 8.150 nan 0.000 0.446 198 I N 0.387 120.954 120.570 -0.005 0.000 2.193 198 I HA -0.204 3.966 4.170 0.000 0.000 0.240 198 I C 2.135 178.249 176.117 -0.006 0.000 1.084 198 I CA 1.220 62.522 61.300 0.004 0.000 1.365 198 I CB -1.647 36.365 38.000 0.019 0.000 1.064 198 I HN 0.429 nan 8.210 nan 0.000 0.410 199 N N 1.250 119.943 118.700 -0.012 0.000 2.043 199 N HA -0.181 4.560 4.740 0.000 0.000 0.193 199 N C 1.912 177.408 175.510 -0.023 0.000 1.037 199 N CA 1.721 54.760 53.050 -0.018 0.000 0.851 199 N CB -0.066 38.407 38.487 -0.025 0.000 1.027 199 N HN 0.318 nan 8.380 nan 0.000 0.422 200 A N 1.247 124.049 122.820 -0.029 0.000 1.986 200 A HA -0.102 4.218 4.320 0.000 0.000 0.220 200 A C 2.171 179.742 177.584 -0.021 0.000 1.171 200 A CA 1.927 53.944 52.037 -0.032 0.000 0.640 200 A CB -0.565 18.409 19.000 -0.043 0.000 0.811 200 A HN 0.396 nan 8.150 nan 0.000 0.451 201 A N -2.226 120.586 122.820 -0.014 0.000 2.238 201 A HA 0.417 4.737 4.320 0.000 0.000 0.208 201 A C 1.771 179.350 177.584 -0.008 0.000 1.177 201 A CA 1.173 53.206 52.037 -0.006 0.000 0.804 201 A CB -0.838 18.163 19.000 0.002 0.000 0.823 201 A HN 1.938 nan 8.150 nan 0.000 0.482 202 G N -2.625 106.167 108.800 -0.013 0.000 2.157 202 G HA2 0.278 4.239 3.960 0.000 0.000 0.239 202 G HA3 0.278 4.239 3.960 0.000 0.000 0.239 202 G C 1.303 176.191 174.900 -0.020 0.000 0.982 202 G CA 0.366 45.457 45.100 -0.016 0.000 0.650 202 G HN 2.415 nan 8.290 nan 0.000 0.527 203 G N -1.457 107.333 108.800 -0.017 0.000 2.710 203 G HA2 0.161 4.121 3.960 0.000 0.000 0.668 203 G HA3 0.161 4.121 3.960 0.000 0.000 0.668 203 G C -0.209 174.674 174.900 -0.028 0.000 1.320 203 G CA -0.320 44.767 45.100 -0.021 0.000 0.860 203 G HN 1.247 nan 8.290 nan 0.000 0.538 204 L N 0.773 121.971 121.223 -0.041 0.000 2.349 204 L HA 0.619 4.960 4.340 0.000 0.000 0.275 204 L C 1.458 178.281 176.870 -0.078 0.000 1.115 204 L CA -0.186 54.620 54.840 -0.057 0.000 0.820 204 L CB 1.083 43.100 42.059 -0.070 0.000 1.135 204 L HN 1.220 nan 8.230 nan 0.000 0.445 205 A N 2.446 125.224 122.820 -0.070 0.000 2.475 205 A HA 0.369 4.689 4.320 0.000 0.000 0.239 205 A C 1.321 178.845 177.584 -0.101 0.000 1.087 205 A CA 0.546 52.541 52.037 -0.071 0.000 0.779 205 A CB 0.136 19.102 19.000 -0.056 0.000 1.036 205 A HN 0.974 nan 8.150 nan 0.000 0.506 206 A N 0.812 123.576 122.820 -0.093 0.000 1.841 206 A HA -0.120 4.200 4.320 0.000 0.000 0.216 206 A C 1.150 178.655 177.584 -0.131 0.000 1.199 206 A CA 1.914 53.882 52.037 -0.115 0.000 0.621 206 A CB -0.815 18.133 19.000 -0.086 0.000 0.835 206 A HN 0.975 nan 8.150 nan 0.000 0.445 207 D N -0.019 120.324 120.400 -0.095 0.000 2.994 207 D HA 0.478 5.119 4.640 0.000 0.000 0.240 207 D C -0.166 176.087 176.300 -0.077 0.000 1.195 207 D CA 0.336 54.284 54.000 -0.086 0.000 0.957 207 D CB -0.443 40.321 40.800 -0.060 0.000 1.105 207 D HN 0.388 nan 8.370 nan 0.000 0.477 208 A N 0.600 123.360 122.820 -0.100 0.000 2.292 208 A HA 0.349 4.669 4.320 0.000 0.000 0.319 208 A C -0.092 177.491 177.584 -0.002 0.000 1.206 208 A CA -0.875 51.120 52.037 -0.069 0.000 0.835 208 A CB 0.869 19.824 19.000 -0.076 0.000 1.164 208 A HN 0.171 nan 8.150 nan 0.000 0.505 209 D N 3.700 124.119 120.400 0.032 0.000 2.545 209 D HA 0.030 4.671 4.640 0.000 0.000 0.227 209 D C 1.028 177.457 176.300 0.215 0.000 1.150 209 D CA -0.470 53.601 54.000 0.118 0.000 1.046 209 D CB -0.058 40.771 40.800 0.048 0.000 1.098 209 D HN 0.591 nan 8.370 nan 0.000 0.502 210 W N 3.108 124.380 121.300 -0.046 0.000 2.825 210 W HA 0.021 4.681 4.660 0.000 0.000 0.243 210 W C 0.602 177.129 176.519 0.013 0.000 1.293 210 W CA -0.160 57.173 57.345 -0.020 0.000 1.403 210 W CB -0.914 28.546 29.460 -0.000 0.000 1.134 210 W HN 0.248 nan 8.180 nan 0.000 0.666 211 R N 0.677 121.124 120.500 -0.089 0.000 2.297 211 R HA 0.068 4.408 4.340 0.000 0.000 0.197 211 R C 0.559 176.815 176.300 -0.073 0.000 0.943 211 R CA 0.449 56.416 56.100 -0.221 0.000 1.038 211 R CB -0.160 29.995 30.300 -0.241 0.000 0.957 211 R HN 0.070 nan 8.270 nan 0.000 0.484 212 N N 0.383 119.080 118.700 -0.005 0.000 2.451 212 N HA 0.091 4.832 4.740 0.000 0.000 0.271 212 N C -0.743 174.790 175.510 0.037 0.000 1.410 212 N CA -0.021 53.040 53.050 0.019 0.000 0.884 212 N CB 1.557 40.062 38.487 0.031 0.000 1.332 212 N HN -0.134 nan 8.380 nan 0.000 0.498 213 V N 1.344 121.277 119.914 0.031 0.000 2.788 213 V HA 0.037 4.158 4.120 0.000 0.000 0.307 213 V C 0.701 176.835 176.094 0.067 0.000 1.069 213 V CA 0.126 62.446 62.300 0.033 0.000 1.173 213 V CB 1.262 33.108 31.823 0.039 0.000 0.925 213 V HN -0.081 nan 8.190 nan 0.000 0.492 214 V N 5.881 125.863 119.914 0.113 0.000 2.350 214 V HA 0.347 4.467 4.120 0.000 0.000 0.285 214 V C -0.356 175.816 176.094 0.131 0.000 1.014 214 V CA -0.430 61.958 62.300 0.146 0.000 0.831 214 V CB 1.341 33.315 31.823 0.252 0.000 1.000 214 V HN 0.660 nan 8.190 nan 0.000 0.433 215 L N 5.687 126.949 121.223 0.065 0.000 2.262 215 L HA 0.615 4.956 4.340 0.000 0.000 0.288 215 L C 0.316 177.220 176.870 0.057 0.000 1.035 215 L CA 0.598 55.467 54.840 0.048 0.000 0.820 215 L CB 1.458 43.494 42.059 -0.038 0.000 1.204 215 L HN 0.646 nan 8.230 nan 0.000 0.424 216 T N 4.226 118.835 114.554 0.091 0.000 2.738 216 T HA 0.351 4.702 4.350 0.000 0.000 0.298 216 T C -0.953 173.827 174.700 0.134 0.000 0.962 216 T CA -0.030 62.120 62.100 0.083 0.000 0.972 216 T CB -0.090 68.816 68.868 0.062 0.000 0.928 216 T HN 0.637 nan 8.240 nan 0.000 0.474 217 H N 2.919 121.989 119.070 -0.000 0.000 2.782 217 H HA 0.350 4.906 4.556 0.000 0.000 0.347 217 H C 0.007 175.315 175.328 -0.033 0.000 1.038 217 H CA -0.619 55.426 56.048 -0.004 0.000 1.255 217 H CB 0.461 30.230 29.762 0.013 0.000 1.623 217 H HN 0.745 nan 8.280 nan 0.000 0.525 218 N N 3.786 122.155 118.700 -0.553 0.000 2.671 218 N HA -0.188 4.553 4.740 0.000 0.000 0.261 218 N C 0.318 175.701 175.510 -0.212 0.000 1.053 218 N CA 0.490 53.275 53.050 -0.442 0.000 0.732 218 N CB -0.724 37.402 38.487 -0.602 0.000 0.887 218 N HN 1.167 nan 8.380 nan 0.000 0.546 219 G N 0.764 109.488 108.800 -0.128 0.000 2.424 219 G HA2 -0.331 3.629 3.960 0.000 0.000 0.294 219 G HA3 -0.331 3.629 3.960 0.000 0.000 0.294 219 G C -0.130 174.736 174.900 -0.057 0.000 0.939 219 G CA 1.310 46.367 45.100 -0.073 0.000 1.143 219 G HN 0.641 nan 8.290 nan 0.000 0.507 220 K N 0.095 120.470 120.400 -0.042 0.000 2.553 220 K HA 0.289 4.609 4.320 0.000 0.000 0.250 220 K C -0.598 176.005 176.600 0.005 0.000 0.953 220 K CA -1.022 55.254 56.287 -0.019 0.000 0.800 220 K CB 1.300 33.787 32.500 -0.022 0.000 1.243 220 K HN 0.039 nan 8.250 nan 0.000 0.435 221 D N 1.915 122.318 120.400 0.006 0.000 2.478 221 D HA 0.058 4.698 4.640 0.000 0.000 0.234 221 D C -0.671 175.634 176.300 0.009 0.000 1.154 221 D CA 1.001 55.010 54.000 0.014 0.000 0.874 221 D CB 1.053 41.862 40.800 0.015 0.000 1.198 221 D HN 0.462 nan 8.370 nan 0.000 0.455 222 T N 1.460 116.018 114.554 0.006 0.000 3.705 222 T HA 0.153 4.503 4.350 0.000 0.000 0.342 222 T C -0.265 174.432 174.700 -0.004 0.000 1.043 222 T CA -0.835 61.254 62.100 -0.019 0.000 1.071 222 T CB 1.660 70.471 68.868 -0.095 0.000 1.124 222 T HN 0.175 nan 8.240 nan 0.000 0.467 223 K N 2.989 123.397 120.400 0.014 0.000 2.295 223 K HA 0.635 4.955 4.320 0.000 0.000 0.270 223 K C -0.914 175.706 176.600 0.033 0.000 1.011 223 K CA -0.262 56.041 56.287 0.027 0.000 0.953 223 K CB 0.368 32.883 32.500 0.026 0.000 0.956 223 K HN 0.573 nan 8.250 nan 0.000 0.477 224 I N 2.495 123.087 120.570 0.036 0.000 2.548 224 I HA 0.107 4.277 4.170 0.000 0.000 0.287 224 I C -1.022 175.101 176.117 0.010 0.000 1.103 224 I CA -0.639 60.691 61.300 0.050 0.000 1.049 224 I CB 2.175 40.222 38.000 0.077 0.000 1.232 224 I HN 0.553 nan 8.210 nan 0.000 0.429 225 S N 6.571 122.258 115.700 -0.021 0.000 2.415 225 S HA 0.403 4.873 4.470 0.000 0.000 0.313 225 S C 0.988 175.509 174.600 -0.133 0.000 1.067 225 S CA -0.561 57.582 58.200 -0.095 0.000 1.099 225 S CB 0.348 63.497 63.200 -0.085 0.000 0.991 225 S HN 0.604 nan 8.310 nan 0.000 0.491 226 L N 4.611 125.759 121.223 -0.125 0.000 2.376 226 L HA 0.001 4.341 4.340 0.000 0.000 0.219 226 L C 1.999 178.707 176.870 -0.270 0.000 1.133 226 L CA 0.705 55.514 54.840 -0.052 0.000 0.816 226 L CB -0.571 41.598 42.059 0.184 0.000 0.933 226 L HN 0.769 nan 8.230 nan 0.000 0.449 227 Y N 1.410 121.138 120.300 -0.954 0.000 2.089 227 Y HA -0.303 4.247 4.550 0.000 0.000 0.282 227 Y C 2.534 178.144 175.900 -0.484 0.000 1.139 227 Y CA 1.494 58.848 58.100 -1.243 0.000 1.123 227 Y CB -0.448 37.214 38.460 -1.331 0.000 0.980 227 Y HN 0.065 nan 8.280 nan 0.000 0.493 228 A N 0.734 123.207 122.820 -0.578 0.000 1.908 228 A HA -0.163 4.157 4.320 0.000 0.000 0.218 228 A C 2.464 179.842 177.584 -0.344 0.000 1.181 228 A CA 1.793 53.532 52.037 -0.496 0.000 0.627 228 A CB -1.221 17.648 19.000 -0.218 0.000 0.818 228 A HN 0.652 nan 8.150 nan 0.000 0.445 229 L N -1.337 119.745 121.223 -0.235 0.000 1.973 229 L HA -0.144 4.196 4.340 0.000 0.000 0.208 229 L C 2.815 179.612 176.870 -0.122 0.000 1.073 229 L CA 1.852 56.607 54.840 -0.142 0.000 0.746 229 L CB -0.244 41.768 42.059 -0.078 0.000 0.891 229 L HN 0.424 nan 8.230 nan 0.000 0.433 230 M N -1.307 118.247 119.600 -0.076 0.000 2.193 230 M HA -0.207 4.273 4.480 0.000 0.000 0.265 230 M C 2.161 178.452 176.300 -0.015 0.000 1.071 230 M CA 1.611 56.916 55.300 0.008 0.000 1.140 230 M CB -0.117 32.570 32.600 0.144 0.000 1.369 230 M HN 0.306 nan 8.290 nan 0.000 0.423 231 Q N -0.058 119.688 119.800 -0.090 0.000 2.297 231 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 231 Q C 1.512 177.381 176.000 -0.219 0.000 0.931 231 Q CA 0.753 56.499 55.803 -0.096 0.000 0.885 231 Q CB 0.516 29.244 28.738 -0.017 0.000 0.991 231 Q HN 0.116 nan 8.270 nan 0.000 0.498 232 K N -1.130 119.051 120.400 -0.364 0.000 2.348 232 K HA 0.268 4.588 4.320 0.000 0.000 0.194 232 K C 0.995 177.483 176.600 -0.186 0.000 1.052 232 K CA 0.874 56.973 56.287 -0.313 0.000 1.004 232 K CB 0.928 33.154 32.500 -0.458 0.000 0.873 232 K HN 0.292 nan 8.250 nan 0.000 0.523 233 G N 2.231 110.932 108.800 -0.164 0.000 2.144 233 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 233 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 233 G C -0.482 174.353 174.900 -0.107 0.000 0.988 233 G CA 0.120 45.153 45.100 -0.111 0.000 0.659 233 G HN 0.289 nan 8.290 nan 0.000 0.522 234 D N 0.911 121.233 120.400 -0.131 0.000 2.402 234 D HA 0.378 5.019 4.640 0.000 0.000 0.235 234 D C 1.789 178.027 176.300 -0.105 0.000 1.226 234 D CA -0.446 53.486 54.000 -0.112 0.000 0.918 234 D CB -0.101 40.627 40.800 -0.120 0.000 1.043 234 D HN 0.257 nan 8.370 nan 0.000 0.506 235 L N 2.599 123.765 121.223 -0.095 0.000 2.610 235 L HA -0.014 4.326 4.340 0.000 0.000 0.232 235 L C 1.950 178.740 176.870 -0.133 0.000 1.149 235 L CA 0.241 55.019 54.840 -0.104 0.000 0.872 235 L CB -0.267 41.740 42.059 -0.087 0.000 0.992 235 L HN 0.312 nan 8.230 nan 0.000 0.447 236 T N -0.771 113.711 114.554 -0.120 0.000 2.915 236 T HA -0.131 4.219 4.350 0.000 0.000 0.269 236 T C 1.877 176.464 174.700 -0.187 0.000 1.071 236 T CA 1.002 63.022 62.100 -0.133 0.000 1.132 236 T CB -0.030 68.792 68.868 -0.078 0.000 0.878 236 T HN 0.313 nan 8.240 nan 0.000 0.479 237 Q N 0.836 120.552 119.800 -0.139 0.000 2.378 237 Q HA 0.162 4.503 4.340 0.000 0.000 0.205 237 Q C 0.889 176.816 176.000 -0.123 0.000 0.954 237 Q CA 0.268 56.023 55.803 -0.079 0.000 0.901 237 Q CB -0.318 28.392 28.738 -0.045 0.000 0.981 237 Q HN 0.365 nan 8.270 nan 0.000 0.483 238 N N 0.769 119.336 118.700 -0.221 0.000 2.524 238 N HA 0.110 4.851 4.740 0.000 0.000 0.283 238 N C -1.268 174.009 175.510 -0.388 0.000 1.142 238 N CA 0.094 53.040 53.050 -0.174 0.000 0.984 238 N CB 0.502 38.920 38.487 -0.115 0.000 1.155 238 N HN 0.001 nan 8.380 nan 0.000 0.467 239 H N 0.156 119.209 119.070 -0.028 0.000 2.996 239 H HA 0.397 4.953 4.556 0.000 0.000 0.368 239 H C -0.923 174.371 175.328 -0.057 0.000 1.185 239 H CA -0.803 55.230 56.048 -0.025 0.000 1.160 239 H CB 1.318 31.074 29.762 -0.011 0.000 1.820 239 H HN 0.348 nan 8.280 nan 0.000 0.547 240 L N 2.468 123.725 121.223 0.057 0.000 2.397 240 L HA 0.327 4.668 4.340 0.000 0.000 0.271 240 L C -1.116 175.639 176.870 -0.191 0.000 1.148 240 L CA 0.070 54.848 54.840 -0.104 0.000 0.825 240 L CB 0.157 42.126 42.059 -0.150 0.000 1.117 240 L HN 0.473 nan 8.230 nan 0.000 0.456 241 L N 5.201 126.264 121.223 -0.267 0.000 2.334 241 L HA 0.495 4.835 4.340 0.000 0.000 0.275 241 L C -1.058 175.588 176.870 -0.373 0.000 1.036 241 L CA -0.641 54.080 54.840 -0.198 0.000 0.807 241 L CB 1.251 43.269 42.059 -0.069 0.000 1.231 241 L HN 0.511 nan 8.230 nan 0.000 0.438 242 Y N -0.771 119.535 120.300 0.010 0.000 2.602 242 Y HA 0.328 4.878 4.550 0.000 0.000 0.342 242 Y C 0.257 176.199 175.900 0.071 0.000 1.029 242 Y CA -1.081 57.061 58.100 0.070 0.000 1.080 242 Y CB 1.154 39.652 38.460 0.064 0.000 1.284 242 Y HN 0.508 nan 8.280 nan 0.000 0.485 243 H N 0.235 119.448 119.070 0.238 0.000 2.964 243 H HA 0.320 4.876 4.556 0.001 0.000 0.328 243 H C 0.842 176.273 175.328 0.171 0.000 1.030 243 H CA 0.900 57.033 56.048 0.142 0.000 1.445 243 H CB 0.587 30.417 29.762 0.114 0.000 1.449 243 H HN 0.897 nan 8.280 nan 0.000 0.581 244 G N 3.276 112.153 108.800 0.128 0.000 2.254 244 G HA2 -0.266 3.694 3.960 0.000 0.000 0.225 244 G HA3 -0.266 3.694 3.960 0.000 0.000 0.225 244 G C -0.182 174.857 174.900 0.233 0.000 1.003 244 G CA 0.075 45.290 45.100 0.192 0.000 0.622 244 G HN 0.712 nan 8.290 nan 0.000 0.507 245 D N 0.874 121.385 120.400 0.184 0.000 2.571 245 D HA 0.372 5.013 4.640 0.000 0.000 0.231 245 D C 0.745 177.188 176.300 0.238 0.000 1.133 245 D CA 0.719 54.841 54.000 0.203 0.000 0.862 245 D CB 0.548 41.452 40.800 0.173 0.000 1.179 245 D HN 0.450 nan 8.370 nan 0.000 0.474 246 I N 2.312 123.013 120.570 0.218 0.000 2.406 246 I HA 0.194 4.365 4.170 0.000 0.000 0.290 246 I C -0.629 175.602 176.117 0.190 0.000 0.999 246 I CA -0.984 60.458 61.300 0.236 0.000 1.124 246 I CB 1.608 39.714 38.000 0.177 0.000 1.289 246 I HN 0.041 nan 8.210 nan 0.000 0.441 247 L N 7.949 129.290 121.223 0.196 0.000 2.324 247 L HA 0.475 4.815 4.340 0.000 0.000 0.274 247 L C -1.310 175.688 176.870 0.214 0.000 1.012 247 L CA -0.256 54.682 54.840 0.164 0.000 0.859 247 L CB 0.741 42.864 42.059 0.107 0.000 1.224 247 L HN 0.373 nan 8.230 nan 0.000 0.429 248 F N 5.853 125.840 119.950 0.062 0.000 2.427 248 F HA 0.641 5.168 4.527 0.001 0.000 0.346 248 F C -0.628 175.206 175.800 0.056 0.000 1.120 248 F CA -0.821 57.213 58.000 0.057 0.000 1.033 248 F CB 1.010 40.038 39.000 0.048 0.000 1.126 248 F HN 0.306 nan 8.300 nan 0.000 0.462 249 I N 8.897 129.029 120.570 -0.730 0.000 2.307 249 I HA 0.354 4.525 4.170 0.000 0.000 0.289 249 I C -2.256 173.285 176.117 -0.960 0.000 1.021 249 I CA -2.380 58.566 61.300 -0.591 0.000 1.224 249 I CB 0.898 38.743 38.000 -0.257 0.000 1.376 249 I HN 0.429 nan 8.210 nan 0.000 0.470 250 P HA 0.213 nan 4.420 nan 0.000 0.274 250 P C -0.497 176.717 177.300 -0.143 0.000 1.231 250 P CA -0.463 62.431 63.100 -0.344 0.000 0.790 250 P CB 0.670 32.355 31.700 -0.026 0.000 0.951 251 S N 1.121 116.799 115.700 -0.037 0.000 2.669 251 S HA 0.155 4.626 4.470 0.000 0.000 0.270 251 S C 1.077 175.675 174.600 -0.004 0.000 1.225 251 S CA -0.532 57.658 58.200 -0.018 0.000 0.991 251 S CB 0.132 63.338 63.200 0.010 0.000 0.987 251 S HN 0.498 nan 8.310 nan 0.000 0.552 252 N N 0.190 118.879 118.700 -0.019 0.000 2.571 252 N HA -0.080 4.660 4.740 0.000 0.000 0.189 252 N C 0.267 175.752 175.510 -0.042 0.000 1.154 252 N CA 0.598 53.629 53.050 -0.032 0.000 0.907 252 N CB -0.694 37.766 38.487 -0.045 0.000 0.977 252 N HN 0.566 nan 8.380 nan 0.000 0.449 253 D N 1.125 121.518 120.400 -0.011 0.000 2.190 253 D HA -0.169 4.471 4.640 0.000 0.000 0.200 253 D C 0.418 176.714 176.300 -0.008 0.000 0.992 253 D CA 1.414 55.416 54.000 0.003 0.000 0.854 253 D CB -0.222 40.604 40.800 0.043 0.000 0.936 253 D HN 0.648 nan 8.370 nan 0.000 0.462 254 D N -0.683 119.714 120.400 -0.005 0.000 2.388 254 D HA -0.001 4.639 4.640 0.000 0.000 0.221 254 D C 0.432 176.618 176.300 -0.189 0.000 1.133 254 D CA -0.109 53.878 54.000 -0.022 0.000 0.831 254 D CB -0.577 40.288 40.800 0.107 0.000 0.962 254 D HN 0.176 nan 8.370 nan 0.000 0.502 255 L N 0.663 121.767 121.223 -0.198 0.000 2.783 255 L HA 0.257 4.598 4.340 0.000 0.000 0.235 255 L C 0.163 176.822 176.870 -0.352 0.000 1.260 255 L CA -0.433 54.262 54.840 -0.242 0.000 1.184 255 L CB 0.057 42.036 42.059 -0.133 0.000 1.472 255 L HN -0.220 nan 8.230 nan 0.000 0.426 256 K N 1.414 121.447 120.400 -0.612 0.000 2.174 256 K HA 0.582 4.902 4.320 0.000 0.000 0.275 256 K C -0.519 175.642 176.600 -0.733 0.000 1.015 256 K CA -0.463 55.402 56.287 -0.704 0.000 0.933 256 K CB 2.884 34.880 32.500 -0.841 0.000 1.025 256 K HN -0.030 nan 8.250 nan 0.000 0.463 257 V N 4.317 123.811 119.914 -0.700 0.000 2.569 257 V HA 0.349 4.469 4.120 0.000 0.000 0.301 257 V C -1.124 174.674 176.094 -0.493 0.000 1.044 257 V CA -0.910 61.089 62.300 -0.501 0.000 0.874 257 V CB 1.108 32.800 31.823 -0.218 0.000 1.002 257 V HN 0.499 nan 8.190 nan 0.000 0.424 258 F N 3.736 123.726 119.950 0.067 0.000 2.404 258 F HA 0.598 5.125 4.527 0.000 0.000 0.354 258 F C 0.192 176.050 175.800 0.096 0.000 1.122 258 F CA -0.946 57.104 58.000 0.084 0.000 1.080 258 F CB 1.620 40.684 39.000 0.107 0.000 1.131 258 F HN 0.165 nan 8.300 nan 0.000 0.471 259 V N 5.656 125.706 119.914 0.226 0.000 2.311 259 V HA 0.432 4.552 4.120 0.000 0.000 0.275 259 V C 0.036 176.230 176.094 0.167 0.000 1.022 259 V CA -0.447 61.954 62.300 0.168 0.000 0.830 259 V CB 0.751 32.630 31.823 0.094 0.000 1.012 259 V HN 0.772 nan 8.190 nan 0.000 0.452 260 M N 3.095 122.817 119.600 0.204 0.000 2.716 260 M HA 0.883 5.364 4.480 0.000 0.000 0.307 260 M C 0.638 176.980 176.300 0.071 0.000 1.223 260 M CA -0.096 55.325 55.300 0.202 0.000 0.871 260 M CB 2.425 35.208 32.600 0.304 0.000 1.739 260 M HN 0.818 nan 8.290 nan 0.000 0.475 261 G N 1.080 109.874 108.800 -0.009 0.000 2.378 261 G HA2 -0.141 3.819 3.960 0.000 0.000 0.198 261 G HA3 -0.141 3.819 3.960 0.000 0.000 0.198 261 G C -1.077 173.714 174.900 -0.182 0.000 1.223 261 G CA -0.716 44.183 45.100 -0.335 0.000 1.088 261 G HN 0.695 nan 8.290 nan 0.000 0.530 262 E N 0.667 120.730 120.200 -0.229 0.000 1.842 262 E HA 0.456 4.807 4.350 0.000 0.000 0.278 262 E C 0.461 177.012 176.600 -0.082 0.000 1.171 262 E CA 0.414 56.749 56.400 -0.109 0.000 1.127 262 E CB -0.099 29.548 29.700 -0.090 0.000 1.100 262 E HN 1.417 nan 8.360 nan 0.000 0.456 263 V N -0.025 119.857 119.914 -0.053 0.000 2.962 263 V HA 0.660 4.780 4.120 0.000 0.000 0.313 263 V C 1.495 177.581 176.094 -0.013 0.000 1.099 263 V CA -0.452 61.829 62.300 -0.031 0.000 0.971 263 V CB 1.403 33.212 31.823 -0.023 0.000 1.028 263 V HN 0.324 nan 8.190 nan 0.000 0.430 264 G N 0.841 109.636 108.800 -0.008 0.000 2.596 264 G HA2 -0.238 3.722 3.960 0.000 0.000 0.223 264 G HA3 -0.238 3.722 3.960 0.000 0.000 0.223 264 G C 0.603 175.506 174.900 0.004 0.000 1.120 264 G CA 1.747 46.845 45.100 -0.002 0.000 0.752 264 G HN 1.053 nan 8.290 nan 0.000 0.596 265 K N -0.420 119.985 120.400 0.009 0.000 2.610 265 K HA 0.215 4.535 4.320 0.000 0.000 0.274 265 K C -0.867 175.750 176.600 0.028 0.000 1.049 265 K CA -0.408 55.889 56.287 0.017 0.000 0.945 265 K CB 0.841 33.351 32.500 0.017 0.000 1.313 265 K HN 0.157 nan 8.250 nan 0.000 0.463 266 Q N 2.031 121.853 119.800 0.037 0.000 2.289 266 Q HA 0.238 4.578 4.340 0.000 0.000 0.273 266 Q C -0.782 175.260 176.000 0.070 0.000 1.029 266 Q CA 0.366 56.205 55.803 0.059 0.000 0.896 266 Q CB 1.193 29.972 28.738 0.069 0.000 1.182 266 Q HN 0.546 nan 8.270 nan 0.000 0.385 267 S N 1.067 116.820 115.700 0.088 0.000 2.607 267 S HA 0.452 4.922 4.470 0.000 0.000 0.273 267 S C -0.810 173.869 174.600 0.131 0.000 1.148 267 S CA -0.906 57.347 58.200 0.088 0.000 0.833 267 S CB 2.076 65.308 63.200 0.053 0.000 1.130 267 S HN 0.461 nan 8.310 nan 0.000 0.470 268 T N 2.110 116.742 114.554 0.130 0.000 2.875 268 T HA 0.675 5.026 4.350 0.000 0.000 0.284 268 T C -0.573 174.123 174.700 -0.008 0.000 0.995 268 T CA -0.429 61.746 62.100 0.125 0.000 1.060 268 T CB 0.224 69.222 68.868 0.217 0.000 0.967 268 T HN 0.342 nan 8.240 nan 0.000 0.476 269 L N 2.080 123.227 121.223 -0.125 0.000 2.327 269 L HA 0.645 4.985 4.340 0.000 0.000 0.258 269 L C -0.241 176.518 176.870 -0.185 0.000 1.024 269 L CA -1.132 53.634 54.840 -0.124 0.000 0.825 269 L CB 2.306 44.306 42.059 -0.099 0.000 1.386 269 L HN 0.401 nan 8.230 nan 0.000 0.417 270 K N 1.502 121.823 120.400 -0.131 0.000 2.375 270 K HA 0.618 4.938 4.320 0.000 0.000 0.249 270 K C -1.109 175.425 176.600 -0.110 0.000 0.942 270 K CA -0.745 55.459 56.287 -0.138 0.000 0.806 270 K CB 2.713 35.153 32.500 -0.100 0.000 1.227 270 K HN 0.475 nan 8.250 nan 0.000 0.430 271 M N 2.010 121.542 119.600 -0.112 0.000 2.255 271 M HA 0.093 4.573 4.480 0.000 0.000 0.336 271 M C 0.214 176.479 176.300 -0.058 0.000 1.135 271 M CA -0.349 54.902 55.300 -0.082 0.000 1.145 271 M CB 0.421 32.971 32.600 -0.084 0.000 1.473 271 M HN 0.664 nan 8.290 nan 0.000 0.462 272 D N 1.065 121.437 120.400 -0.047 0.000 2.507 272 D HA 0.228 4.868 4.640 0.000 0.000 0.280 272 D C 0.631 176.925 176.300 -0.011 0.000 1.219 272 D CA -0.453 53.519 54.000 -0.047 0.000 1.085 272 D CB 0.464 41.231 40.800 -0.056 0.000 1.134 272 D HN 0.448 nan 8.370 nan 0.000 0.583 273 R N -0.925 119.549 120.500 -0.044 0.000 2.193 273 R HA -0.049 4.291 4.340 0.000 0.000 0.229 273 R C 2.000 178.448 176.300 0.247 0.000 1.110 273 R CA 1.423 57.552 56.100 0.048 0.000 0.988 273 R CB -0.242 29.810 30.300 -0.414 0.000 0.871 273 R HN 0.593 nan 8.270 nan 0.000 0.458 274 S N -1.043 114.705 115.700 0.080 0.000 2.527 274 S HA 0.182 4.652 4.470 0.000 0.000 0.222 274 S C 1.146 175.723 174.600 -0.039 0.000 0.985 274 S CA 0.197 58.418 58.200 0.035 0.000 0.921 274 S CB 0.272 63.478 63.200 0.011 0.000 0.772 274 S HN 0.528 nan 8.310 nan 0.000 0.529 275 G N 0.939 109.724 108.800 -0.026 0.000 2.475 275 G HA2 -0.103 3.858 3.960 0.000 0.000 0.223 275 G HA3 -0.103 3.858 3.960 0.000 0.000 0.223 275 G C -0.635 174.227 174.900 -0.063 0.000 1.201 275 G CA -0.187 44.873 45.100 -0.067 0.000 0.962 275 G HN 0.916 nan 8.290 nan 0.000 0.586 276 M N 0.735 120.290 119.600 -0.075 0.000 2.373 276 M HA 0.557 5.037 4.480 0.000 0.000 0.290 276 M C -0.264 176.007 176.300 -0.049 0.000 1.143 276 M CA 0.075 55.342 55.300 -0.056 0.000 0.949 276 M CB 2.039 34.605 32.600 -0.057 0.000 1.756 276 M HN 1.434 nan 8.290 nan 0.000 0.494 277 T N 0.931 115.474 114.554 -0.018 0.000 2.945 277 T HA 0.410 4.760 4.350 0.000 0.000 0.286 277 T C 0.665 175.404 174.700 0.065 0.000 1.025 277 T CA -0.994 61.116 62.100 0.017 0.000 1.039 277 T CB 1.549 70.427 68.868 0.016 0.000 1.068 277 T HN 0.683 nan 8.240 nan 0.000 0.497 278 L N 1.818 123.130 121.223 0.149 0.000 2.021 278 L HA -0.088 4.252 4.340 0.000 0.000 0.215 278 L C 2.751 179.652 176.870 0.052 0.000 1.074 278 L CA 2.686 57.603 54.840 0.127 0.000 0.760 278 L CB -1.649 40.481 42.059 0.120 0.000 0.889 278 L HN 0.971 nan 8.230 nan 0.000 0.433 279 A N -0.829 122.015 122.820 0.039 0.000 1.859 279 A HA -0.348 3.973 4.320 0.000 0.000 0.217 279 A C 2.333 179.923 177.584 0.011 0.000 1.198 279 A CA 2.188 54.234 52.037 0.016 0.000 0.629 279 A CB -0.960 18.048 19.000 0.013 0.000 0.830 279 A HN 0.649 nan 8.150 nan 0.000 0.446 280 E N -0.309 119.897 120.200 0.010 0.000 2.085 280 E HA -0.156 4.194 4.350 0.000 0.000 0.194 280 E C 2.121 178.721 176.600 0.002 0.000 0.994 280 E CA 1.253 57.654 56.400 0.001 0.000 0.801 280 E CB -0.317 29.379 29.700 -0.007 0.000 0.743 280 E HN 0.551 nan 8.360 nan 0.000 0.453 281 A N 1.050 123.876 122.820 0.011 0.000 1.883 281 A HA -0.198 4.122 4.320 0.000 0.000 0.217 281 A C 2.222 179.815 177.584 0.014 0.000 1.186 281 A CA 1.607 53.653 52.037 0.015 0.000 0.624 281 A CB -0.791 18.230 19.000 0.036 0.000 0.822 281 A HN 0.331 nan 8.150 nan 0.000 0.444 282 L N -0.857 120.373 121.223 0.012 0.000 2.017 282 L HA -0.117 4.223 4.340 0.000 0.000 0.208 282 L C 2.873 179.743 176.870 -0.000 0.000 1.073 282 L CA 1.225 56.067 54.840 0.004 0.000 0.745 282 L CB -0.985 41.072 42.059 -0.004 0.000 0.894 282 L HN 0.487 nan 8.230 nan 0.000 0.432 283 G N -0.285 108.514 108.800 -0.001 0.000 2.432 283 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 283 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 283 G C 1.335 176.233 174.900 -0.003 0.000 1.135 283 G CA 0.718 45.816 45.100 -0.003 0.000 0.767 283 G HN 0.324 nan 8.290 nan 0.000 0.550 284 N N 1.013 119.712 118.700 -0.002 0.000 2.331 284 N HA 0.030 4.770 4.740 0.000 0.000 0.180 284 N C 1.885 177.396 175.510 0.002 0.000 1.019 284 N CA 0.910 53.958 53.050 -0.004 0.000 0.881 284 N CB -0.214 38.268 38.487 -0.008 0.000 0.972 284 N HN 0.287 nan 8.380 nan 0.000 0.435 285 A N 0.380 123.203 122.820 0.006 0.000 2.359 285 A HA 0.154 4.474 4.320 0.000 0.000 0.240 285 A C 0.108 177.695 177.584 0.005 0.000 1.306 285 A CA -0.119 51.924 52.037 0.011 0.000 0.898 285 A CB -0.596 18.414 19.000 0.017 0.000 0.956 285 A HN 0.286 nan 8.150 nan 0.000 0.497 286 E N -1.961 118.240 120.200 0.002 0.000 2.868 286 E HA -0.164 4.186 4.350 0.000 0.000 0.278 286 E C 0.602 177.200 176.600 -0.003 0.000 1.009 286 E CA 0.557 56.957 56.400 -0.001 0.000 0.856 286 E CB -1.991 27.709 29.700 0.001 0.000 1.428 286 E HN 1.915 nan 8.360 nan 0.000 0.423 287 G N -0.325 108.472 108.800 -0.005 0.000 2.755 287 G HA2 -0.269 3.691 3.960 0.000 0.000 0.686 287 G HA3 -0.269 3.691 3.960 0.000 0.000 0.686 287 G C -0.044 174.848 174.900 -0.013 0.000 1.427 287 G CA -0.402 44.693 45.100 -0.009 0.000 0.873 287 G HN 0.270 nan 8.290 nan 0.000 0.580 288 I N 0.897 121.456 120.570 -0.019 0.000 2.668 288 I HA 0.141 4.311 4.170 0.000 0.000 0.285 288 I C 1.516 177.619 176.117 -0.023 0.000 1.168 288 I CA 0.356 61.640 61.300 -0.027 0.000 1.424 288 I CB 1.006 38.986 38.000 -0.033 0.000 1.377 288 I HN 0.597 nan 8.210 nan 0.000 0.560 289 S N 5.944 121.629 115.700 -0.024 0.000 2.714 289 S HA -0.050 4.420 4.470 0.000 0.000 0.318 289 S C 1.270 175.860 174.600 -0.017 0.000 1.219 289 S CA -0.380 57.809 58.200 -0.018 0.000 1.175 289 S CB 0.209 63.398 63.200 -0.018 0.000 0.961 289 S HN 0.512 nan 8.310 nan 0.000 0.518 290 Q N 3.528 123.320 119.800 -0.013 0.000 2.291 290 Q HA -0.093 4.247 4.340 0.000 0.000 0.205 290 Q C 1.104 177.099 176.000 -0.009 0.000 0.970 290 Q CA 1.353 57.149 55.803 -0.012 0.000 0.876 290 Q CB -0.003 28.730 28.738 -0.009 0.000 0.935 290 Q HN 0.769 nan 8.270 nan 0.000 0.455 291 E N -1.157 119.038 120.200 -0.007 0.000 2.472 291 E HA 0.124 4.475 4.350 0.000 0.000 0.196 291 E C 1.048 177.646 176.600 -0.003 0.000 1.033 291 E CA 0.326 56.723 56.400 -0.004 0.000 0.886 291 E CB 0.418 30.117 29.700 -0.003 0.000 0.944 291 E HN 0.239 nan 8.360 nan 0.000 0.492 292 M N -0.817 118.780 119.600 -0.005 0.000 2.151 292 M HA 0.131 4.611 4.480 0.000 0.000 0.382 292 M C 0.021 176.319 176.300 -0.004 0.000 0.861 292 M CA -0.106 55.192 55.300 -0.002 0.000 1.088 292 M CB 1.140 33.739 32.600 -0.002 0.000 2.060 292 M HN -0.058 nan 8.290 nan 0.000 0.695 293 S N 0.441 116.135 115.700 -0.010 0.000 2.545 293 S HA 0.283 4.753 4.470 0.000 0.000 0.275 293 S C -0.376 174.221 174.600 -0.005 0.000 1.299 293 S CA -0.532 57.659 58.200 -0.015 0.000 1.048 293 S CB 1.151 64.334 63.200 -0.028 0.000 0.938 293 S HN 0.139 nan 8.310 nan 0.000 0.496 294 D N 2.218 122.622 120.400 0.006 0.000 2.402 294 D HA 0.445 5.086 4.640 0.000 0.000 0.235 294 D C 1.095 177.397 176.300 0.002 0.000 1.226 294 D CA -0.158 53.852 54.000 0.017 0.000 0.918 294 D CB 0.513 41.341 40.800 0.045 0.000 1.043 294 D HN 0.677 nan 8.370 nan 0.000 0.506 295 A N 2.683 125.495 122.820 -0.014 0.000 2.178 295 A HA -0.128 4.192 4.320 0.000 0.000 0.218 295 A C 1.910 179.463 177.584 -0.053 0.000 1.157 295 A CA 1.540 53.557 52.037 -0.035 0.000 0.689 295 A CB -0.581 18.400 19.000 -0.031 0.000 0.787 295 A HN 0.575 nan 8.150 nan 0.000 0.465 296 T N -3.468 111.066 114.554 -0.033 0.000 3.194 296 T HA 0.325 4.675 4.350 0.000 0.000 0.251 296 T C 0.745 175.394 174.700 -0.086 0.000 1.132 296 T CA 0.568 62.640 62.100 -0.048 0.000 1.028 296 T CB -0.091 68.773 68.868 -0.006 0.000 0.976 296 T HN 0.500 nan 8.240 nan 0.000 0.535 297 G N 1.267 110.013 108.800 -0.090 0.000 4.138 297 G HA2 0.596 4.557 3.960 0.000 0.000 0.335 297 G HA3 0.596 4.557 3.960 0.000 0.000 0.335 297 G C -0.639 174.101 174.900 -0.266 0.000 1.517 297 G CA -0.655 44.379 45.100 -0.110 0.000 0.960 297 G HN 0.549 nan 8.290 nan 0.000 0.493 298 I N 1.470 121.668 120.570 -0.620 0.000 2.382 298 I HA 0.500 4.670 4.170 0.000 0.000 0.286 298 I C -0.982 174.788 176.117 -0.579 0.000 1.002 298 I CA -0.751 60.318 61.300 -0.385 0.000 1.135 298 I CB 1.564 39.427 38.000 -0.229 0.000 1.288 298 I HN 0.153 nan 8.210 nan 0.000 0.448 299 F N 5.298 125.305 119.950 0.095 0.000 2.551 299 F HA 0.576 5.104 4.527 0.002 0.000 0.316 299 F C -0.204 175.678 175.800 0.136 0.000 1.089 299 F CA -1.062 57.012 58.000 0.122 0.000 0.915 299 F CB 1.943 41.047 39.000 0.175 0.000 1.186 299 F HN -0.062 nan 8.300 nan 0.000 0.456 300 V N 3.608 123.711 119.914 0.315 0.000 2.357 300 V HA 0.410 4.530 4.120 0.000 0.000 0.284 300 V C -0.617 175.709 176.094 0.387 0.000 1.018 300 V CA -0.815 61.670 62.300 0.309 0.000 0.841 300 V CB 1.618 33.574 31.823 0.222 0.000 0.991 300 V HN 0.531 nan 8.190 nan 0.000 0.437 301 V N 6.049 126.150 119.914 0.312 0.000 2.318 301 V HA 0.476 4.596 4.120 0.000 0.000 0.271 301 V C 0.244 176.493 176.094 0.259 0.000 1.030 301 V CA -0.542 61.909 62.300 0.251 0.000 0.844 301 V CB 0.993 32.917 31.823 0.168 0.000 1.015 301 V HN 0.859 nan 8.190 nan 0.000 0.460 302 R N 4.545 125.213 120.500 0.280 0.000 2.320 302 R HA 0.348 4.689 4.340 0.000 0.000 0.319 302 R C 0.085 176.496 176.300 0.186 0.000 0.969 302 R CA -0.482 55.773 56.100 0.258 0.000 0.857 302 R CB 0.962 31.464 30.300 0.336 0.000 1.160 302 R HN 0.832 nan 8.270 nan 0.000 0.491 303 Q N 3.846 123.737 119.800 0.152 0.000 2.304 303 Q HA -0.042 4.298 4.340 0.000 0.000 0.301 303 Q C -1.181 174.874 176.000 0.092 0.000 1.063 303 Q CA 0.318 56.183 55.803 0.103 0.000 0.947 303 Q CB 0.689 29.478 28.738 0.084 0.000 1.201 303 Q HN 0.525 nan 8.270 nan 0.000 0.389 304 L N 3.894 125.158 121.223 0.069 0.000 2.322 304 L HA 0.568 4.908 4.340 0.000 0.000 0.269 304 L C -1.191 175.703 176.870 0.039 0.000 1.012 304 L CA -0.206 54.670 54.840 0.060 0.000 0.815 304 L CB 1.970 44.067 42.059 0.063 0.000 1.295 304 L HN 0.682 nan 8.230 nan 0.000 0.438 305 K N 1.863 122.284 120.400 0.035 0.000 2.553 305 K HA 0.596 4.916 4.320 0.000 0.000 0.250 305 K C -0.267 176.346 176.600 0.022 0.000 0.953 305 K CA -0.134 56.167 56.287 0.023 0.000 0.800 305 K CB 1.810 34.322 32.500 0.020 0.000 1.243 305 K HN 0.791 nan 8.250 nan 0.000 0.435 306 G N 2.123 110.933 108.800 0.016 0.000 2.131 306 G HA2 -0.205 3.755 3.960 0.000 0.000 0.201 306 G HA3 -0.205 3.755 3.960 0.000 0.000 0.201 306 G C -0.419 174.492 174.900 0.018 0.000 1.000 306 G CA -0.075 45.034 45.100 0.015 0.000 0.680 306 G HN 0.634 nan 8.290 nan 0.000 0.514 307 D N -0.978 119.433 120.400 0.020 0.000 2.341 307 D HA 0.615 5.255 4.640 0.000 0.000 0.245 307 D C 1.534 177.844 176.300 0.017 0.000 1.106 307 D CA -0.344 53.670 54.000 0.023 0.000 0.905 307 D CB 0.679 41.495 40.800 0.027 0.000 1.202 307 D HN 0.054 nan 8.370 nan 0.000 0.426 308 R N 0.134 120.645 120.500 0.019 0.000 2.189 308 R HA 0.097 4.438 4.340 0.000 0.000 0.203 308 R C 1.440 177.747 176.300 0.013 0.000 1.012 308 R CA 1.056 57.164 56.100 0.014 0.000 1.015 308 R CB 0.033 30.342 30.300 0.015 0.000 0.938 308 R HN 0.555 nan 8.270 nan 0.000 0.472 309 T N -3.379 111.184 114.554 0.015 0.000 3.186 309 T HA 0.313 4.663 4.350 0.000 0.000 0.257 309 T C 1.116 175.824 174.700 0.012 0.000 1.029 309 T CA 0.162 62.269 62.100 0.013 0.000 0.916 309 T CB 0.552 69.428 68.868 0.013 0.000 1.041 309 T HN 0.289 nan 8.240 nan 0.000 0.562 310 G N 1.789 110.596 108.800 0.011 0.000 2.148 310 G HA2 -0.236 3.725 3.960 0.000 0.000 0.254 310 G HA3 -0.236 3.725 3.960 0.000 0.000 0.254 310 G C -0.038 174.868 174.900 0.010 0.000 0.981 310 G CA -0.276 44.829 45.100 0.008 0.000 0.670 310 G HN 0.554 nan 8.290 nan 0.000 0.528 311 K N 0.577 120.987 120.400 0.017 0.000 2.276 311 K HA 0.492 4.812 4.320 0.000 0.000 0.283 311 K C 1.638 178.251 176.600 0.022 0.000 1.044 311 K CA -0.151 56.149 56.287 0.022 0.000 0.944 311 K CB 1.198 33.717 32.500 0.032 0.000 1.012 311 K HN 0.588 nan 8.250 nan 0.000 0.472 312 I N -1.628 118.952 120.570 0.016 0.000 3.708 312 I HA 0.302 4.473 4.170 0.000 0.000 0.302 312 I C 0.339 176.473 176.117 0.028 0.000 1.255 312 I CA -0.126 61.180 61.300 0.010 0.000 1.362 312 I CB 0.655 38.645 38.000 -0.017 0.000 1.100 312 I HN 0.295 nan 8.210 nan 0.000 0.434 313 A N 0.941 123.784 122.820 0.040 0.000 2.517 313 A HA 0.587 4.908 4.320 0.000 0.000 0.297 313 A C -1.722 175.902 177.584 0.065 0.000 1.050 313 A CA -0.616 51.457 52.037 0.060 0.000 0.694 313 A CB 1.151 20.182 19.000 0.053 0.000 1.277 313 A HN 0.136 nan 8.150 nan 0.000 0.400 314 D N 1.287 121.735 120.400 0.080 0.000 2.210 314 D HA 0.590 5.230 4.640 0.000 0.000 0.249 314 D C -0.344 175.934 176.300 -0.036 0.000 1.062 314 D CA 0.367 54.368 54.000 0.002 0.000 0.891 314 D CB 1.477 42.230 40.800 -0.078 0.000 1.186 314 D HN 0.441 nan 8.370 nan 0.000 0.432 315 I N 1.796 122.288 120.570 -0.130 0.000 2.509 315 I HA 0.262 4.432 4.170 0.000 0.000 0.293 315 I C -1.004 175.013 176.117 -0.168 0.000 1.020 315 I CA -0.941 60.352 61.300 -0.012 0.000 1.088 315 I CB 1.453 39.510 38.000 0.095 0.000 1.267 315 I HN 0.189 nan 8.210 nan 0.000 0.430 316 Y N 4.283 124.696 120.300 0.189 0.000 2.345 316 Y HA 0.361 4.911 4.550 0.000 0.000 0.331 316 Y C 0.104 176.014 175.900 0.016 0.000 0.959 316 Y CA -0.641 57.511 58.100 0.087 0.000 1.204 316 Y CB 1.312 39.719 38.460 -0.088 0.000 1.135 316 Y HN 0.480 nan 8.280 nan 0.000 0.477 317 Q N 3.590 123.461 119.800 0.118 0.000 2.243 317 Q HA 0.527 4.867 4.340 0.000 0.000 0.252 317 Q C -1.801 174.081 176.000 -0.197 0.000 0.909 317 Q CA -0.933 54.781 55.803 -0.149 0.000 0.922 317 Q CB 1.410 30.129 28.738 -0.032 0.000 1.215 317 Q HN 0.751 nan 8.270 nan 0.000 0.427 318 L N 3.946 124.965 121.223 -0.341 0.000 2.346 318 L HA 0.440 4.781 4.340 0.000 0.000 0.274 318 L C -1.050 175.686 176.870 -0.224 0.000 1.007 318 L CA -0.322 54.381 54.840 -0.228 0.000 0.818 318 L CB 1.810 43.741 42.059 -0.213 0.000 1.284 318 L HN 0.677 nan 8.230 nan 0.000 0.424 319 N N 3.704 122.325 118.700 -0.132 0.000 3.091 319 N HA 0.345 5.086 4.740 0.000 0.000 0.255 319 N C -0.492 174.974 175.510 -0.074 0.000 1.204 319 N CA 0.020 53.011 53.050 -0.098 0.000 0.990 319 N CB 0.982 39.433 38.487 -0.059 0.000 1.260 319 N HN 0.693 nan 8.380 nan 0.000 0.502 320 A N 2.361 125.130 122.820 -0.085 0.000 2.929 320 A HA 0.097 4.418 4.320 0.000 0.000 0.279 320 A C 1.347 178.904 177.584 -0.045 0.000 1.418 320 A CA -0.296 51.704 52.037 -0.062 0.000 1.035 320 A CB -0.252 18.707 19.000 -0.068 0.000 1.047 320 A HN 0.675 nan 8.150 nan 0.000 0.609 321 Q N 0.003 119.780 119.800 -0.038 0.000 2.472 321 Q HA -0.071 4.269 4.340 0.000 0.000 0.208 321 Q C -0.387 175.600 176.000 -0.020 0.000 0.958 321 Q CA 0.553 56.341 55.803 -0.025 0.000 0.932 321 Q CB 0.219 28.946 28.738 -0.019 0.000 1.007 321 Q HN 0.561 nan 8.270 nan 0.000 0.508 322 D N -0.876 119.511 120.400 -0.022 0.000 2.461 322 D HA 0.229 4.870 4.640 0.000 0.000 0.240 322 D C -0.061 176.227 176.300 -0.019 0.000 1.094 322 D CA -0.198 53.792 54.000 -0.017 0.000 0.868 322 D CB 1.330 42.122 40.800 -0.014 0.000 1.062 322 D HN 0.176 nan 8.370 nan 0.000 0.530 323 A N 2.702 125.511 122.820 -0.017 0.000 2.272 323 A HA -0.123 4.197 4.320 0.000 0.000 0.213 323 A C 1.938 179.513 177.584 -0.015 0.000 1.183 323 A CA 1.500 53.527 52.037 -0.018 0.000 0.719 323 A CB -0.340 18.651 19.000 -0.015 0.000 0.771 323 A HN 0.538 nan 8.150 nan 0.000 0.484 324 S N -0.164 115.528 115.700 -0.013 0.000 2.377 324 S HA 0.110 4.580 4.470 0.000 0.000 0.223 324 S C 2.035 176.628 174.600 -0.011 0.000 1.030 324 S CA 0.836 59.031 58.200 -0.009 0.000 0.970 324 S CB -0.667 62.529 63.200 -0.007 0.000 0.830 324 S HN 0.875 nan 8.310 nan 0.000 0.473 325 A N 1.287 124.097 122.820 -0.016 0.000 2.131 325 A HA 0.070 4.390 4.320 0.000 0.000 0.220 325 A C 2.040 179.609 177.584 -0.026 0.000 1.158 325 A CA 1.532 53.557 52.037 -0.021 0.000 0.665 325 A CB -0.829 18.153 19.000 -0.030 0.000 0.795 325 A HN 0.496 nan 8.150 nan 0.000 0.460 326 M N -0.732 118.853 119.600 -0.024 0.000 2.632 326 M HA -0.001 4.480 4.480 0.000 0.000 0.256 326 M C 1.697 177.991 176.300 -0.011 0.000 1.080 326 M CA 0.734 56.020 55.300 -0.023 0.000 1.084 326 M CB -0.492 32.096 32.600 -0.020 0.000 1.439 326 M HN 0.206 nan 8.290 nan 0.000 0.509 327 V N -0.554 119.356 119.914 -0.006 0.000 2.667 327 V HA -0.195 3.926 4.120 0.000 0.000 0.252 327 V C 1.894 177.994 176.094 0.010 0.000 1.065 327 V CA 1.533 63.834 62.300 0.002 0.000 1.083 327 V CB -0.205 31.620 31.823 0.003 0.000 0.692 327 V HN 0.554 nan 8.190 nan 0.000 0.468 328 L N 0.179 121.406 121.223 0.007 0.000 2.109 328 L HA 0.030 4.371 4.340 0.000 0.000 0.207 328 L C 2.645 179.540 176.870 0.042 0.000 1.086 328 L CA 1.411 56.264 54.840 0.022 0.000 0.760 328 L CB -1.213 40.850 42.059 0.006 0.000 0.910 328 L HN 0.460 nan 8.230 nan 0.000 0.437 329 G N -0.199 108.610 108.800 0.015 0.000 2.479 329 G HA2 -0.282 3.679 3.960 0.000 0.000 0.220 329 G HA3 -0.282 3.679 3.960 0.000 0.000 0.220 329 G C 1.650 176.590 174.900 0.067 0.000 1.115 329 G CA 1.346 46.465 45.100 0.032 0.000 0.757 329 G HN 0.467 nan 8.290 nan 0.000 0.560 330 T N -2.217 112.363 114.554 0.043 0.000 3.081 330 T HA 0.172 4.522 4.350 0.000 0.000 0.255 330 T C 1.520 176.241 174.700 0.035 0.000 1.113 330 T CA 0.935 63.055 62.100 0.033 0.000 1.082 330 T CB 0.085 68.963 68.868 0.017 0.000 0.939 330 T HN 0.405 nan 8.240 nan 0.000 0.506 331 E N -0.195 120.039 120.200 0.057 0.000 2.548 331 E HA 0.288 4.638 4.350 0.000 0.000 0.206 331 E C -0.880 175.762 176.600 0.070 0.000 1.005 331 E CA -0.506 55.919 56.400 0.042 0.000 0.951 331 E CB 0.379 30.100 29.700 0.036 0.000 1.035 331 E HN 0.508 nan 8.360 nan 0.000 0.470 332 F N 2.780 122.692 119.950 -0.064 0.000 2.361 332 F HA 0.222 4.749 4.527 0.000 0.000 0.364 332 F C -0.117 175.623 175.800 -0.099 0.000 1.120 332 F CA -0.933 57.009 58.000 -0.096 0.000 1.102 332 F CB 0.742 39.680 39.000 -0.104 0.000 1.183 332 F HN -0.226 nan 8.300 nan 0.000 0.476 333 Q N 6.833 126.261 119.800 -0.619 0.000 2.293 333 Q HA 0.279 4.619 4.340 0.000 0.000 0.263 333 Q C -0.197 175.434 176.000 -0.614 0.000 1.002 333 Q CA -0.024 55.497 55.803 -0.470 0.000 0.910 333 Q CB 1.411 29.931 28.738 -0.364 0.000 1.185 333 Q HN 0.744 nan 8.270 nan 0.000 0.401 334 L N 1.810 122.868 121.223 -0.275 0.000 2.475 334 L HA 0.266 4.606 4.340 0.000 0.000 0.253 334 L C 0.561 177.339 176.870 -0.153 0.000 1.198 334 L CA -0.254 54.498 54.840 -0.145 0.000 0.814 334 L CB 0.471 42.523 42.059 -0.011 0.000 1.134 334 L HN 0.468 nan 8.230 nan 0.000 0.478 335 Q N 0.247 119.995 119.800 -0.086 0.000 2.421 335 Q HA 0.367 4.707 4.340 0.000 0.000 0.280 335 Q C -2.503 173.465 176.000 -0.054 0.000 1.085 335 Q CA -2.003 53.755 55.803 -0.074 0.000 0.807 335 Q CB 2.362 31.067 28.738 -0.055 0.000 1.405 335 Q HN 0.282 nan 8.270 nan 0.000 0.419 336 P HA -0.132 nan 4.420 nan 0.000 0.257 336 P C -1.274 175.996 177.300 -0.049 0.000 1.162 336 P CA 1.151 64.126 63.100 -0.208 0.000 0.762 336 P CB -0.018 31.586 31.700 -0.159 0.000 0.753 337 Y N -0.254 120.053 120.300 0.012 0.000 4.838 337 Y HA -0.211 4.339 4.550 0.001 0.000 0.247 337 Y C 0.568 176.610 175.900 0.236 0.000 1.009 337 Y CA 0.286 58.496 58.100 0.183 0.000 2.046 337 Y CB -2.706 35.879 38.460 0.207 0.000 1.549 337 Y HN 0.360 nan 8.280 nan 0.000 0.651 338 D N 0.880 121.416 120.400 0.227 0.000 2.339 338 D HA 0.527 5.167 4.640 0.000 0.000 0.245 338 D C 0.601 177.098 176.300 0.329 0.000 1.115 338 D CA 0.168 54.315 54.000 0.246 0.000 0.917 338 D CB 0.754 41.656 40.800 0.170 0.000 1.192 338 D HN 0.206 nan 8.370 nan 0.000 0.428 339 I N 1.131 121.895 120.570 0.324 0.000 2.406 339 I HA 0.230 4.400 4.170 0.000 0.000 0.290 339 I C -0.447 175.844 176.117 0.290 0.000 0.999 339 I CA -0.999 60.504 61.300 0.337 0.000 1.124 339 I CB 1.900 40.071 38.000 0.285 0.000 1.289 339 I HN -0.113 nan 8.210 nan 0.000 0.441 340 V N 6.930 127.006 119.914 0.269 0.000 2.370 340 V HA 0.310 4.431 4.120 0.000 0.000 0.279 340 V C -1.031 175.238 176.094 0.293 0.000 1.029 340 V CA -0.470 61.974 62.300 0.240 0.000 0.870 340 V CB 1.449 33.366 31.823 0.156 0.000 0.984 340 V HN 0.505 nan 8.190 nan 0.000 0.451 341 Y N 4.586 124.998 120.300 0.187 0.000 2.442 341 Y HA 0.724 5.274 4.550 0.001 0.000 0.344 341 Y C -0.699 175.342 175.900 0.236 0.000 0.976 341 Y CA -0.729 57.486 58.100 0.192 0.000 1.040 341 Y CB 2.088 40.656 38.460 0.180 0.000 1.228 341 Y HN 0.378 nan 8.280 nan 0.000 0.451 342 V N 4.648 124.247 119.914 -0.526 0.000 2.604 342 V HA 0.493 4.613 4.120 0.000 0.000 0.305 342 V C -0.184 175.615 176.094 -0.492 0.000 1.043 342 V CA -0.714 61.401 62.300 -0.309 0.000 0.888 342 V CB 1.761 33.472 31.823 -0.187 0.000 0.995 342 V HN 0.873 nan 8.190 nan 0.000 0.429 343 T N 0.433 114.948 114.554 -0.064 0.000 2.934 343 T HA 0.499 4.849 4.350 0.000 0.000 0.283 343 T C 0.065 174.779 174.700 0.023 0.000 1.005 343 T CA -0.510 61.628 62.100 0.062 0.000 1.041 343 T CB 1.337 70.379 68.868 0.291 0.000 1.042 343 T HN 0.589 nan 8.240 nan 0.000 0.505 344 T N 2.224 116.806 114.554 0.046 0.000 2.889 344 T HA 0.600 4.950 4.350 0.000 0.000 0.291 344 T C 0.788 175.512 174.700 0.040 0.000 0.995 344 T CA -0.463 61.655 62.100 0.030 0.000 1.092 344 T CB 0.892 69.781 68.868 0.034 0.000 0.954 344 T HN 0.994 nan 8.240 nan 0.000 0.506 345 A N 0.000 122.835 122.820 0.025 0.000 2.254 345 A HA 0.000 4.320 4.320 0.000 0.000 0.244 345 A CA 0.000 52.052 52.037 0.025 0.000 0.836 345 A CB 0.000 19.009 19.000 0.015 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486