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_D 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 0.002 0.000 1.566 24 I CB 0.000 38.001 38.000 0.002 0.000 1.214 25 P HA 0.735 nan 4.420 nan 0.000 0.279 25 P C 0.145 177.448 177.300 0.004 0.000 1.276 25 P CA 0.335 63.437 63.100 0.003 0.000 0.801 25 P CB 0.608 32.310 31.700 0.004 0.000 1.127 26 G N -0.193 108.609 108.800 0.004 0.000 2.645 26 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.239 26 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.239 26 G C -0.609 174.293 174.900 0.004 0.000 1.331 26 G CA -0.251 44.852 45.100 0.005 0.000 0.890 26 G HN 0.730 nan 8.290 nan 0.000 0.572 27 Q N -0.887 118.916 119.800 0.004 0.000 2.633 27 Q HA 0.714 5.051 4.340 -0.006 0.000 0.208 27 Q C 0.336 176.338 176.000 0.003 0.000 1.010 27 Q CA -0.452 55.353 55.803 0.004 0.000 0.982 27 Q CB 1.788 30.529 28.738 0.004 0.000 1.334 27 Q HN 1.911 nan 8.270 nan 0.000 0.508 28 G N -0.030 108.772 108.800 0.003 0.000 2.429 28 G HA2 0.443 4.399 3.960 -0.006 0.000 0.300 28 G HA3 0.443 4.399 3.960 -0.006 0.000 0.300 28 G C -2.280 172.620 174.900 0.001 0.000 1.598 28 G CA -0.662 44.439 45.100 0.002 0.000 0.863 28 G HN 0.362 nan 8.290 nan 0.000 0.614 29 L N 1.726 122.949 121.223 0.001 0.000 2.470 29 L HA 0.666 5.003 4.340 -0.006 0.000 0.268 29 L C -1.244 175.625 176.870 -0.001 0.000 0.964 29 L CA -0.930 53.910 54.840 0.000 0.000 0.839 29 L CB 2.258 44.318 42.059 0.000 0.000 1.276 29 L HN 0.942 nan 8.230 nan 0.000 0.403 30 N N 0.836 119.535 118.700 -0.001 0.000 2.972 30 N HA 0.502 5.238 4.740 -0.006 0.000 0.262 30 N C -1.286 174.223 175.510 -0.002 0.000 1.478 30 N CA -0.656 52.393 53.050 -0.002 0.000 0.841 30 N CB 1.694 40.179 38.487 -0.003 0.000 1.512 30 N HN 0.246 nan 8.380 nan 0.000 0.548 31 S N -0.831 114.867 115.700 -0.003 0.000 2.080 31 S HA 0.393 4.859 4.470 -0.006 0.000 0.162 31 S C -0.553 174.044 174.600 -0.004 0.000 1.618 31 S CA -0.551 57.647 58.200 -0.003 0.000 1.200 31 S CB -0.368 62.830 63.200 -0.002 0.000 1.135 31 S HN 0.410 nan 8.310 nan 0.000 0.455 32 L N 1.286 122.507 121.223 -0.003 0.000 2.693 32 L HA 0.520 4.856 4.340 -0.006 0.000 0.235 32 L C 1.306 178.174 176.870 -0.003 0.000 1.127 32 L CA 0.670 55.508 54.840 -0.004 0.000 0.914 32 L CB -0.223 41.834 42.059 -0.004 0.000 1.193 32 L HN 0.548 nan 8.230 nan 0.000 0.502 33 R N -2.029 118.469 120.500 -0.002 0.000 2.494 33 R HA 0.189 4.526 4.340 -0.006 0.000 0.400 33 R C 0.433 176.732 176.300 -0.002 0.000 0.856 33 R CA -0.093 56.006 56.100 -0.002 0.000 1.112 33 R CB 0.713 31.012 30.300 -0.002 0.000 1.697 33 R HN 0.028 nan 8.270 nan 0.000 0.544 34 K N 0.564 120.963 120.400 -0.002 0.000 2.842 34 K HA 0.280 4.596 4.320 -0.006 0.000 0.310 34 K C -0.227 176.372 176.600 -0.001 0.000 0.992 34 K CA -0.650 55.636 56.287 -0.001 0.000 1.207 34 K CB 0.284 32.784 32.500 -0.001 0.000 1.478 34 K HN -0.196 nan 8.250 nan 0.000 0.601 35 N N 0.382 119.082 118.700 -0.001 0.000 2.746 35 N HA 0.152 4.888 4.740 -0.006 0.000 0.250 35 N C -1.752 173.758 175.510 0.000 0.000 1.146 35 N CA -0.226 52.824 53.050 -0.001 0.000 0.828 35 N CB 0.914 39.401 38.487 -0.001 0.000 1.158 35 N HN 0.121 nan 8.380 nan 0.000 0.519 36 V N 3.383 123.298 119.914 0.000 0.000 2.326 36 V HA 0.087 4.203 4.120 -0.006 0.000 0.249 36 V C 0.356 176.452 176.094 0.003 0.000 1.114 36 V CA -0.577 61.724 62.300 0.002 0.000 1.028 36 V CB 0.264 32.088 31.823 0.001 0.000 1.170 36 V HN 0.329 nan 8.190 nan 0.000 0.494 37 V N 5.431 125.347 119.914 0.004 0.000 2.441 37 V HA -0.016 4.101 4.120 -0.006 0.000 0.279 37 V C 1.142 177.240 176.094 0.008 0.000 0.990 37 V CA 0.310 62.613 62.300 0.004 0.000 1.116 37 V CB -0.446 31.378 31.823 0.003 0.000 0.977 37 V HN 0.777 nan 8.190 nan 0.000 0.470 38 E N 4.092 124.296 120.200 0.008 0.000 2.425 38 E HA 0.391 4.738 4.350 -0.006 0.000 0.258 38 E C -0.420 176.187 176.600 0.013 0.000 1.151 38 E CA 0.059 56.466 56.400 0.012 0.000 0.958 38 E CB 0.981 30.686 29.700 0.008 0.000 0.968 38 E HN 0.482 nan 8.360 nan 0.000 0.451 39 L N 0.786 122.020 121.223 0.019 0.000 2.479 39 L HA 0.207 4.544 4.340 -0.006 0.000 0.255 39 L C -1.920 174.963 176.870 0.021 0.000 1.026 39 L CA -1.788 53.062 54.840 0.017 0.000 0.842 39 L CB 1.921 43.990 42.059 0.017 0.000 1.444 39 L HN 0.257 nan 8.230 nan 0.000 0.409 40 P HA -0.161 nan 4.420 nan 0.000 0.219 40 P C -0.240 177.077 177.300 0.028 0.000 1.144 40 P CA 1.400 64.509 63.100 0.015 0.000 0.806 40 P CB 0.007 31.710 31.700 0.006 0.000 0.771 41 D N -3.170 117.256 120.400 0.044 0.000 2.997 41 D HA 0.125 4.761 4.640 -0.006 0.000 0.362 41 D C 0.362 176.763 176.300 0.169 0.000 1.298 41 D CA -0.229 53.823 54.000 0.086 0.000 0.756 41 D CB -0.287 40.552 40.800 0.066 0.000 1.216 41 D HN -0.159 nan 8.370 nan 0.000 0.496 42 S N 0.556 116.330 115.700 0.123 0.000 2.406 42 S HA -0.116 4.350 4.470 -0.006 0.000 0.228 42 S C 0.705 175.370 174.600 0.109 0.000 1.020 42 S CA 1.201 59.486 58.200 0.141 0.000 0.965 42 S CB -0.060 63.178 63.200 0.064 0.000 0.798 42 S HN 0.546 nan 8.310 nan 0.000 0.488 43 D N 0.871 121.294 120.400 0.039 0.000 2.722 43 D HA 0.110 4.747 4.640 -0.006 0.000 0.239 43 D C -0.022 176.227 176.300 -0.085 0.000 1.249 43 D CA -0.727 53.227 54.000 -0.077 0.000 0.830 43 D CB -1.324 39.444 40.800 -0.053 0.000 1.025 43 D HN 0.540 nan 8.370 nan 0.000 0.486 44 Y N -1.040 119.249 120.300 -0.018 0.000 2.805 44 Y HA 0.156 4.702 4.550 -0.006 0.000 0.331 44 Y C 0.357 176.244 175.900 -0.022 0.000 1.241 44 Y CA -0.984 57.105 58.100 -0.019 0.000 1.546 44 Y CB 0.400 38.848 38.460 -0.020 0.000 1.248 44 Y HN -0.142 nan 8.280 nan 0.000 0.559 45 D N 5.646 126.059 120.400 0.021 0.000 2.416 45 D HA -0.028 4.608 4.640 -0.006 0.000 0.240 45 D C 0.856 177.184 176.300 0.046 0.000 1.250 45 D CA -0.080 53.901 54.000 -0.032 0.000 0.967 45 D CB 0.566 41.356 40.800 -0.016 0.000 1.059 45 D HN 0.815 nan 8.370 nan 0.000 0.512 46 L N 4.223 125.466 121.223 0.033 0.000 2.034 46 L HA -0.243 4.094 4.340 -0.006 0.000 0.217 46 L C 1.375 178.279 176.870 0.057 0.000 1.077 46 L CA 1.974 56.895 54.840 0.134 0.000 0.769 46 L CB -0.305 41.800 42.059 0.077 0.000 0.890 46 L HN 0.341 nan 8.230 nan 0.000 0.435 47 D N -0.781 119.623 120.400 0.006 0.000 2.309 47 D HA -0.135 4.502 4.640 -0.006 0.000 0.212 47 D C 1.791 178.091 176.300 -0.001 0.000 0.968 47 D CA 0.681 54.676 54.000 -0.008 0.000 0.882 47 D CB -0.058 40.727 40.800 -0.025 0.000 0.918 47 D HN 0.385 nan 8.370 nan 0.000 0.503 48 K N 0.136 120.543 120.400 0.013 0.000 2.400 48 K HA 0.160 4.476 4.320 -0.006 0.000 0.194 48 K C 1.575 178.187 176.600 0.020 0.000 1.033 48 K CA 0.040 56.334 56.287 0.012 0.000 1.021 48 K CB 0.583 33.092 32.500 0.015 0.000 0.808 48 K HN 0.252 nan 8.250 nan 0.000 0.505 49 L N 1.062 122.305 121.223 0.033 0.000 2.769 49 L HA 0.157 4.493 4.340 -0.006 0.000 0.240 49 L C 0.316 177.200 176.870 0.023 0.000 1.163 49 L CA -0.312 54.547 54.840 0.031 0.000 0.962 49 L CB 0.693 42.780 42.059 0.045 0.000 1.258 49 L HN -0.209 nan 8.230 nan 0.000 0.513 50 V N -3.674 116.250 119.914 0.016 0.000 3.040 50 V HA 0.637 4.754 4.120 -0.006 0.000 0.312 50 V C -1.015 175.083 176.094 0.006 0.000 1.115 50 V CA -0.758 61.552 62.300 0.016 0.000 0.998 50 V CB 2.346 34.175 31.823 0.010 0.000 1.042 50 V HN 0.037 nan 8.190 nan 0.000 0.433 51 N N 1.548 120.263 118.700 0.024 0.000 2.361 51 N HA 0.747 5.483 4.740 -0.006 0.000 0.302 51 N C -0.986 174.522 175.510 -0.003 0.000 1.074 51 N CA -0.352 52.697 53.050 -0.003 0.000 0.850 51 N CB 2.039 40.578 38.487 0.088 0.000 1.228 51 N HN 0.703 nan 8.380 nan 0.000 0.491 52 V N 2.224 122.068 119.914 -0.117 0.000 2.555 52 V HA 0.480 4.596 4.120 -0.006 0.000 0.302 52 V C -1.046 174.938 176.094 -0.183 0.000 1.038 52 V CA -0.661 61.608 62.300 -0.053 0.000 0.887 52 V CB 0.877 32.694 31.823 -0.011 0.000 0.991 52 V HN 0.533 nan 8.190 nan 0.000 0.434 53 Y N 4.008 124.222 120.300 -0.144 0.000 2.425 53 Y HA 0.523 5.069 4.550 -0.006 0.000 0.344 53 Y C -2.455 173.459 175.900 0.023 0.000 0.969 53 Y CA -2.796 55.271 58.100 -0.056 0.000 1.052 53 Y CB 2.502 40.929 38.460 -0.054 0.000 1.215 53 Y HN 0.446 nan 8.280 nan 0.000 0.451 54 P HA 0.120 nan 4.420 nan 0.000 0.282 54 P C -0.413 176.974 177.300 0.145 0.000 1.262 54 P CA -0.389 62.779 63.100 0.113 0.000 0.773 54 P CB 0.691 32.432 31.700 0.068 0.000 0.879 55 M N 3.887 123.539 119.600 0.087 0.000 2.982 55 M HA 0.043 4.519 4.480 -0.006 0.000 0.293 55 M C -0.050 176.282 176.300 0.054 0.000 1.611 55 M CA 0.388 55.722 55.300 0.057 0.000 1.576 55 M CB -0.869 31.687 32.600 -0.073 0.000 1.555 55 M HN 0.359 nan 8.290 nan 0.000 0.485 56 T N 1.637 116.248 114.554 0.095 0.000 2.929 56 T HA 0.508 4.855 4.350 -0.006 0.000 0.284 56 T C -2.127 172.615 174.700 0.071 0.000 1.014 56 T CA -1.910 60.234 62.100 0.073 0.000 1.051 56 T CB 1.318 70.236 68.868 0.082 0.000 1.028 56 T HN 0.303 nan 8.240 nan 0.000 0.485 57 P HA 0.030 nan 4.420 nan 0.000 0.219 57 P C 1.611 178.942 177.300 0.052 0.000 1.146 57 P CA 1.046 64.174 63.100 0.046 0.000 0.808 57 P CB -0.241 31.479 31.700 0.033 0.000 0.779 58 G N -0.609 108.227 108.800 0.059 0.000 2.453 58 G HA2 -0.159 3.798 3.960 -0.006 0.000 0.215 58 G HA3 -0.159 3.798 3.960 -0.006 0.000 0.215 58 G C 1.375 176.321 174.900 0.077 0.000 1.147 58 G CA 0.120 45.257 45.100 0.060 0.000 0.802 58 G HN 0.215 nan 8.290 nan 0.000 0.535 59 L N 0.902 122.187 121.223 0.103 0.000 2.046 59 L HA 0.002 4.339 4.340 -0.006 0.000 0.208 59 L C 2.494 179.425 176.870 0.102 0.000 1.077 59 L CA 1.311 56.230 54.840 0.131 0.000 0.747 59 L CB -0.244 41.929 42.059 0.190 0.000 0.896 59 L HN 0.057 nan 8.230 nan 0.000 0.432 60 I N -0.210 120.416 120.570 0.094 0.000 2.142 60 I HA -0.271 3.895 4.170 -0.006 0.000 0.240 60 I C 2.201 178.338 176.117 0.035 0.000 1.078 60 I CA 1.315 62.659 61.300 0.073 0.000 1.343 60 I CB -1.696 36.349 38.000 0.074 0.000 1.046 60 I HN 0.285 nan 8.210 nan 0.000 0.405 61 D N 0.363 120.784 120.400 0.036 0.000 2.190 61 D HA -0.238 4.399 4.640 -0.006 0.000 0.200 61 D C 2.182 178.492 176.300 0.018 0.000 0.992 61 D CA 1.077 55.090 54.000 0.023 0.000 0.854 61 D CB -0.106 40.710 40.800 0.027 0.000 0.936 61 D HN 0.497 nan 8.370 nan 0.000 0.462 62 Q N -0.182 119.636 119.800 0.029 0.000 2.020 62 Q HA -0.022 4.314 4.340 -0.006 0.000 0.198 62 Q C 2.341 178.342 176.000 0.001 0.000 0.974 62 Q CA 0.591 56.410 55.803 0.026 0.000 0.829 62 Q CB 0.006 28.775 28.738 0.051 0.000 0.894 62 Q HN 0.244 nan 8.270 nan 0.000 0.433 63 L N 0.574 121.789 121.223 -0.013 0.000 2.217 63 L HA -0.028 4.308 4.340 -0.006 0.000 0.211 63 L C 1.274 178.091 176.870 -0.088 0.000 1.107 63 L CA 0.194 54.992 54.840 -0.069 0.000 0.783 63 L CB -0.201 41.783 42.059 -0.125 0.000 0.919 63 L HN 0.147 nan 8.230 nan 0.000 0.442 64 R N 1.631 122.095 120.500 -0.059 0.000 2.485 64 R HA -0.024 4.313 4.340 -0.006 0.000 0.304 64 R C -2.127 174.142 176.300 -0.052 0.000 0.934 64 R CA -1.119 54.946 56.100 -0.057 0.000 1.102 64 R CB 0.167 30.451 30.300 -0.028 0.000 0.906 64 R HN -0.053 nan 8.270 nan 0.000 0.407 65 P HA 0.024 nan 4.420 nan 0.000 0.272 65 P C -0.878 176.406 177.300 -0.027 0.000 1.223 65 P CA -0.313 62.757 63.100 -0.050 0.000 0.784 65 P CB 0.630 32.292 31.700 -0.062 0.000 0.923 66 E N 2.403 122.591 120.200 -0.019 0.000 2.413 66 E HA 0.113 4.460 4.350 -0.006 0.000 0.263 66 E C -1.957 174.640 176.600 -0.004 0.000 1.015 66 E CA -1.022 55.372 56.400 -0.011 0.000 0.916 66 E CB -0.644 29.050 29.700 -0.010 0.000 0.947 66 E HN 0.305 nan 8.360 nan 0.000 0.440 67 P HA 0.090 nan 4.420 nan 0.000 0.276 67 P C -1.275 176.021 177.300 -0.007 0.000 1.230 67 P CA -0.340 62.761 63.100 0.002 0.000 0.776 67 P CB 0.806 32.505 31.700 -0.002 0.000 0.888 68 V N 4.689 124.599 119.914 -0.007 0.000 2.368 68 V HA 0.226 4.343 4.120 -0.006 0.000 0.266 68 V C 0.753 176.808 176.094 -0.067 0.000 1.045 68 V CA -0.429 61.844 62.300 -0.045 0.000 0.899 68 V CB -0.192 31.582 31.823 -0.083 0.000 1.006 68 V HN 0.430 nan 8.190 nan 0.000 0.470 69 I N 2.194 122.729 120.570 -0.058 0.000 2.783 69 I HA 0.900 5.066 4.170 -0.006 0.000 0.312 69 I C 0.583 176.656 176.117 -0.072 0.000 0.988 69 I CA -0.771 60.495 61.300 -0.057 0.000 1.182 69 I CB 1.429 39.405 38.000 -0.040 0.000 1.368 69 I HN 0.528 nan 8.210 nan 0.000 0.511 70 A N 4.338 127.117 122.820 -0.067 0.000 2.462 70 A HA 0.524 4.841 4.320 -0.006 0.000 0.243 70 A C 0.071 177.620 177.584 -0.058 0.000 1.076 70 A CA -0.184 51.812 52.037 -0.069 0.000 0.773 70 A CB 0.150 19.115 19.000 -0.059 0.000 1.010 70 A HN 0.851 nan 8.150 nan 0.000 0.493 71 R N 1.274 121.737 120.500 -0.062 0.000 2.698 71 R HA 0.467 4.804 4.340 -0.006 0.000 0.275 71 R C -0.821 175.446 176.300 -0.055 0.000 1.001 71 R CA -0.612 55.456 56.100 -0.054 0.000 0.896 71 R CB 2.315 32.583 30.300 -0.054 0.000 1.218 71 R HN 0.728 nan 8.270 nan 0.000 0.462 72 S N 1.103 116.774 115.700 -0.047 0.000 2.632 72 S HA 0.212 4.679 4.470 -0.006 0.000 0.267 72 S C -0.048 174.521 174.600 -0.052 0.000 1.276 72 S CA -0.512 57.660 58.200 -0.047 0.000 0.998 72 S CB 0.626 63.804 63.200 -0.037 0.000 0.953 72 S HN 0.461 nan 8.310 nan 0.000 0.547 73 N N 1.494 120.160 118.700 -0.057 0.000 2.851 73 N HA 0.355 5.091 4.740 -0.006 0.000 0.248 73 N C -2.449 173.034 175.510 -0.045 0.000 1.221 73 N CA -2.127 50.886 53.050 -0.063 0.000 0.847 73 N CB 1.132 39.561 38.487 -0.096 0.000 1.150 73 N HN 0.139 nan 8.380 nan 0.000 0.507 74 P HA 0.011 nan 4.420 nan 0.000 0.225 74 P C 0.978 178.271 177.300 -0.011 0.000 1.156 74 P CA 0.812 63.901 63.100 -0.019 0.000 0.787 74 P CB 0.761 32.452 31.700 -0.015 0.000 0.802 75 Q N -0.368 119.425 119.800 -0.012 0.000 1.967 75 Q HA -0.142 4.195 4.340 -0.006 0.000 0.202 75 Q C 2.031 178.034 176.000 0.005 0.000 0.985 75 Q CA 1.234 57.038 55.803 0.002 0.000 0.839 75 Q CB -1.548 27.192 28.738 0.004 0.000 0.906 75 Q HN 0.101 nan 8.270 nan 0.000 0.423 76 L N 1.231 122.445 121.223 -0.015 0.000 2.013 76 L HA -0.245 4.091 4.340 -0.006 0.000 0.212 76 L C 1.272 178.137 176.870 -0.008 0.000 1.073 76 L CA 2.096 56.925 54.840 -0.018 0.000 0.753 76 L CB -1.051 40.969 42.059 -0.064 0.000 0.890 76 L HN 0.260 nan 8.230 nan 0.000 0.432 77 D N -0.545 119.845 120.400 -0.018 0.000 2.182 77 D HA -0.182 4.455 4.640 -0.006 0.000 0.201 77 D C 1.897 178.201 176.300 0.006 0.000 0.986 77 D CA 1.079 55.071 54.000 -0.013 0.000 0.847 77 D CB -0.201 40.588 40.800 -0.019 0.000 0.942 77 D HN 0.449 nan 8.370 nan 0.000 0.467 78 N N 0.222 118.931 118.700 0.014 0.000 2.135 78 N HA -0.073 4.664 4.740 -0.006 0.000 0.186 78 N C 1.871 177.409 175.510 0.047 0.000 1.027 78 N CA 0.191 53.257 53.050 0.027 0.000 0.849 78 N CB -0.401 38.101 38.487 0.025 0.000 1.002 78 N HN 0.066 nan 8.380 nan 0.000 0.425 79 L N 1.598 122.856 121.223 0.058 0.000 1.997 79 L HA -0.147 4.189 4.340 -0.006 0.000 0.216 79 L C 2.246 179.185 176.870 0.116 0.000 1.074 79 L CA 1.324 56.220 54.840 0.094 0.000 0.763 79 L CB -1.144 40.977 42.059 0.103 0.000 0.890 79 L HN 0.202 nan 8.230 nan 0.000 0.434 80 L N -1.276 119.992 121.223 0.076 0.000 2.127 80 L HA -0.258 4.079 4.340 -0.006 0.000 0.211 80 L C 2.520 179.439 176.870 0.083 0.000 1.089 80 L CA 1.175 56.053 54.840 0.064 0.000 0.757 80 L CB -0.501 41.551 42.059 -0.011 0.000 0.899 80 L HN 0.286 nan 8.230 nan 0.000 0.434 81 K N 0.097 120.535 120.400 0.063 0.000 2.103 81 K HA -0.108 4.209 4.320 -0.006 0.000 0.204 81 K C 1.923 178.568 176.600 0.074 0.000 1.052 81 K CA 1.456 57.775 56.287 0.053 0.000 0.945 81 K CB 0.107 32.628 32.500 0.034 0.000 0.722 81 K HN 0.313 nan 8.250 nan 0.000 0.443 82 S N -0.820 114.931 115.700 0.085 0.000 2.572 82 S HA 0.048 4.515 4.470 -0.006 0.000 0.228 82 S C 0.155 174.811 174.600 0.093 0.000 0.963 82 S CA -0.767 57.478 58.200 0.075 0.000 0.939 82 S CB -0.406 62.825 63.200 0.051 0.000 0.804 82 S HN 0.251 nan 8.310 nan 0.000 0.480 83 Y N 2.654 122.966 120.300 0.021 0.000 2.903 83 Y HA 0.195 4.742 4.550 -0.006 0.000 0.338 83 Y C 0.436 176.362 175.900 0.043 0.000 1.265 83 Y CA 0.766 58.880 58.100 0.024 0.000 1.532 83 Y CB 0.275 38.735 38.460 -0.000 0.000 1.293 83 Y HN 0.429 nan 8.280 nan 0.000 0.609 84 E N 4.286 124.112 120.200 -0.624 0.000 2.363 84 E HA 0.172 4.518 4.350 -0.006 0.000 0.281 84 E C -2.231 174.142 176.600 -0.379 0.000 0.953 84 E CA -0.921 55.307 56.400 -0.287 0.000 0.778 84 E CB 1.202 30.828 29.700 -0.124 0.000 1.220 84 E HN 0.582 nan 8.360 nan 0.000 0.431 85 Y N 3.519 123.735 120.300 -0.139 0.000 2.328 85 Y HA 0.460 5.006 4.550 -0.006 0.000 0.337 85 Y C -0.796 175.112 175.900 0.014 0.000 1.008 85 Y CA -0.524 57.559 58.100 -0.028 0.000 1.129 85 Y CB 0.794 39.357 38.460 0.171 0.000 1.185 85 Y HN 0.358 nan 8.280 nan 0.000 0.476 86 R N 7.521 127.607 120.500 -0.690 0.000 2.343 86 R HA 0.412 4.748 4.340 -0.006 0.000 0.320 86 R C -0.834 175.048 176.300 -0.697 0.000 0.956 86 R CA -0.922 54.893 56.100 -0.475 0.000 0.836 86 R CB 1.508 31.646 30.300 -0.271 0.000 1.151 86 R HN 0.749 nan 8.270 nan 0.000 0.450 87 I N 2.253 122.647 120.570 -0.294 0.000 2.741 87 I HA -0.029 4.138 4.170 -0.006 0.000 0.288 87 I C 1.161 177.215 176.117 -0.106 0.000 1.192 87 I CA 0.617 61.867 61.300 -0.084 0.000 1.426 87 I CB 0.293 38.310 38.000 0.029 0.000 1.367 87 I HN 0.660 nan 8.210 nan 0.000 0.563 88 G N 5.165 113.940 108.800 -0.042 0.000 2.471 88 G HA2 0.530 4.486 3.960 -0.006 0.000 0.332 88 G HA3 0.530 4.486 3.960 -0.006 0.000 0.332 88 G C -0.521 174.372 174.900 -0.011 0.000 1.176 88 G CA -0.647 44.423 45.100 -0.049 0.000 0.949 88 G HN 0.366 nan 8.290 nan 0.000 0.488 89 V N 0.795 120.700 119.914 -0.016 0.000 2.694 89 V HA 0.382 4.499 4.120 -0.006 0.000 0.306 89 V C 1.642 177.731 176.094 -0.008 0.000 1.054 89 V CA 2.142 64.444 62.300 0.004 0.000 1.161 89 V CB 0.664 32.495 31.823 0.013 0.000 0.916 89 V HN 1.861 nan 8.190 nan 0.000 0.490 90 G N 3.598 112.389 108.800 -0.015 0.000 2.218 90 G HA2 -0.168 3.789 3.960 -0.006 0.000 0.216 90 G HA3 -0.168 3.789 3.960 -0.006 0.000 0.216 90 G C -0.070 174.719 174.900 -0.184 0.000 0.994 90 G CA -0.008 45.040 45.100 -0.087 0.000 0.637 90 G HN 0.665 nan 8.290 nan 0.000 0.505 91 D N 0.284 120.616 120.400 -0.113 0.000 2.362 91 D HA 0.515 5.152 4.640 -0.006 0.000 0.242 91 D C 0.488 176.666 176.300 -0.205 0.000 1.132 91 D CA 0.101 54.010 54.000 -0.152 0.000 0.907 91 D CB 1.759 42.517 40.800 -0.070 0.000 1.195 91 D HN 0.229 nan 8.370 nan 0.000 0.429 92 V N 2.443 122.204 119.914 -0.254 0.000 2.459 92 V HA 0.290 4.407 4.120 -0.006 0.000 0.295 92 V C -0.212 175.806 176.094 -0.126 0.000 1.029 92 V CA -0.864 61.330 62.300 -0.177 0.000 0.874 92 V CB 1.468 33.165 31.823 -0.210 0.000 0.985 92 V HN 0.280 nan 8.190 nan 0.000 0.438 93 L N 4.573 125.779 121.223 -0.029 0.000 2.325 93 L HA 0.557 4.893 4.340 -0.006 0.000 0.279 93 L C -0.060 176.810 176.870 0.000 0.000 1.054 93 L CA -0.133 54.688 54.840 -0.031 0.000 0.804 93 L CB 1.440 43.505 42.059 0.011 0.000 1.200 93 L HN 0.651 nan 8.230 nan 0.000 0.436 94 M N 3.455 123.040 119.600 -0.025 0.000 2.129 94 M HA 0.471 4.947 4.480 -0.006 0.000 0.348 94 M C -1.382 174.918 176.300 0.000 0.000 1.116 94 M CA -0.569 54.727 55.300 -0.007 0.000 1.022 94 M CB 0.896 33.478 32.600 -0.030 0.000 1.599 94 M HN 0.262 nan 8.290 nan 0.000 0.449 95 V N 4.717 124.653 119.914 0.037 0.000 2.313 95 V HA 0.353 4.469 4.120 -0.006 0.000 0.278 95 V C -0.187 175.902 176.094 -0.009 0.000 1.017 95 V CA -0.581 61.732 62.300 0.022 0.000 0.823 95 V CB 1.332 33.209 31.823 0.090 0.000 1.010 95 V HN 0.836 nan 8.190 nan 0.000 0.443 96 T N 4.668 119.157 114.554 -0.109 0.000 2.744 96 T HA 0.520 4.867 4.350 -0.006 0.000 0.291 96 T C -0.132 174.400 174.700 -0.280 0.000 0.957 96 T CA -0.345 61.575 62.100 -0.300 0.000 1.002 96 T CB 1.406 69.903 68.868 -0.618 0.000 0.919 96 T HN 0.348 nan 8.240 nan 0.000 0.468 97 V N 4.215 124.014 119.914 -0.190 0.000 2.305 97 V HA 0.257 4.374 4.120 -0.006 0.000 0.275 97 V C 0.148 176.285 176.094 0.071 0.000 1.020 97 V CA -1.387 60.936 62.300 0.039 0.000 0.811 97 V CB 0.447 32.349 31.823 0.132 0.000 1.031 97 V HN 0.853 nan 8.190 nan 0.000 0.439 98 W N 2.886 124.255 121.300 0.115 0.000 2.345 98 W HA 0.005 4.661 4.660 -0.006 0.000 0.346 98 W C 1.158 177.762 176.519 0.141 0.000 1.243 98 W CA 0.509 57.914 57.345 0.101 0.000 1.327 98 W CB 0.208 29.708 29.460 0.067 0.000 1.187 98 W HN 0.757 nan 8.180 nan 0.000 0.588 99 D N 0.047 120.585 120.400 0.229 0.000 3.059 99 D HA -0.233 4.404 4.640 -0.006 0.000 0.213 99 D C -0.335 175.781 176.300 -0.306 0.000 1.144 99 D CA 1.586 55.585 54.000 -0.002 0.000 0.975 99 D CB -1.378 39.423 40.800 0.002 0.000 1.125 99 D HN 0.523 nan 8.370 nan 0.000 0.412 100 H N -2.109 117.005 119.070 0.073 0.000 2.490 100 H HA 0.209 4.761 4.556 -0.006 0.000 0.230 100 H C -1.891 173.453 175.328 0.027 0.000 1.417 100 H CA -1.046 55.041 56.048 0.064 0.000 1.449 100 H CB 1.134 30.956 29.762 0.100 0.000 1.649 100 H HN -0.060 nan 8.280 nan 0.000 0.519 101 P HA -0.194 nan 4.420 nan 0.000 0.220 101 P C 1.564 178.886 177.300 0.036 0.000 1.148 101 P CA 1.028 64.140 63.100 0.020 0.000 0.803 101 P CB 0.506 32.207 31.700 0.002 0.000 0.782 102 E N 0.397 120.639 120.200 0.070 0.000 2.265 102 E HA -0.128 4.218 4.350 -0.006 0.000 0.196 102 E C 1.698 178.323 176.600 0.041 0.000 0.996 102 E CA 1.105 57.542 56.400 0.062 0.000 0.832 102 E CB -0.988 28.773 29.700 0.101 0.000 0.756 102 E HN 0.308 nan 8.360 nan 0.000 0.491 103 L N 0.390 121.655 121.223 0.071 0.000 2.362 103 L HA 0.056 4.392 4.340 -0.006 0.000 0.204 103 L C 2.511 179.387 176.870 0.009 0.000 1.060 103 L CA 1.037 55.888 54.840 0.019 0.000 0.827 103 L CB -0.464 41.664 42.059 0.115 0.000 1.027 103 L HN 0.018 nan 8.230 nan 0.000 0.474 104 T N -0.482 114.091 114.554 0.031 0.000 2.746 104 T HA -0.116 4.230 4.350 -0.006 0.000 0.267 104 T C 0.975 175.658 174.700 -0.028 0.000 1.039 104 T CA 1.873 63.963 62.100 -0.017 0.000 1.142 104 T CB -0.283 68.536 68.868 -0.082 0.000 0.866 104 T HN 0.410 nan 8.240 nan 0.000 0.444 105 T N -0.541 114.000 114.554 -0.021 0.000 3.418 105 T HA 0.323 4.670 4.350 -0.006 0.000 0.315 105 T C -2.207 172.486 174.700 -0.012 0.000 1.447 105 T CA -1.294 60.795 62.100 -0.017 0.000 1.641 105 T CB 1.608 70.466 68.868 -0.016 0.000 0.904 105 T HN 0.065 nan 8.240 nan 0.000 0.640 106 P HA 0.074 nan 4.420 nan 0.000 0.217 106 P C 1.054 178.343 177.300 -0.019 0.000 1.151 106 P CA 0.651 63.733 63.100 -0.030 0.000 0.828 106 P CB 0.091 31.755 31.700 -0.061 0.000 0.788 107 A N -0.673 122.141 122.820 -0.011 0.000 2.545 107 A HA 0.590 4.906 4.320 -0.006 0.000 0.277 107 A C 0.938 178.534 177.584 0.020 0.000 1.301 107 A CA 0.243 52.280 52.037 0.000 0.000 0.935 107 A CB -0.705 18.295 19.000 0.001 0.000 1.093 107 A HN 0.390 nan 8.150 nan 0.000 0.519 108 G N -0.758 108.053 108.800 0.018 0.000 2.627 108 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.214 108 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.214 108 G C -0.015 174.911 174.900 0.042 0.000 1.331 108 G CA 0.143 45.263 45.100 0.033 0.000 0.891 108 G HN 0.275 nan 8.290 nan 0.000 0.539 109 Q N -1.413 118.423 119.800 0.061 0.000 2.350 109 Q HA 0.302 4.639 4.340 -0.006 0.000 0.225 109 Q C 1.902 177.941 176.000 0.064 0.000 0.878 109 Q CA 1.006 56.836 55.803 0.045 0.000 0.935 109 Q CB 0.268 29.025 28.738 0.032 0.000 1.099 109 Q HN 0.624 nan 8.270 nan 0.000 0.527 110 Y N 0.944 121.241 120.300 -0.004 0.000 2.220 110 Y HA 0.057 4.603 4.550 -0.006 0.000 0.291 110 Y C 0.294 176.195 175.900 0.001 0.000 1.129 110 Y CA 0.608 58.707 58.100 -0.001 0.000 1.161 110 Y CB 0.475 38.935 38.460 -0.000 0.000 0.997 110 Y HN -0.152 nan 8.280 nan 0.000 0.522 111 R N 1.499 122.137 120.500 0.230 0.000 2.594 111 R HA 0.132 4.469 4.340 -0.006 0.000 0.272 111 R C 0.546 176.862 176.300 0.026 0.000 1.074 111 R CA 0.295 56.494 56.100 0.164 0.000 1.105 111 R CB 0.686 31.080 30.300 0.156 0.000 1.008 111 R HN 0.321 nan 8.270 nan 0.000 0.472 112 S N 1.463 117.169 115.700 0.011 0.000 2.573 112 S HA 0.022 4.488 4.470 -0.006 0.000 0.277 112 S C 1.355 175.961 174.600 0.009 0.000 1.346 112 S CA -0.083 58.108 58.200 -0.014 0.000 1.034 112 S CB 1.437 64.635 63.200 -0.004 0.000 0.879 112 S HN 0.701 nan 8.310 nan 0.000 0.528 113 A N 2.427 125.243 122.820 -0.007 0.000 1.940 113 A HA -0.055 4.261 4.320 -0.006 0.000 0.219 113 A C 2.519 180.115 177.584 0.020 0.000 1.176 113 A CA 1.994 54.031 52.037 -0.000 0.000 0.631 113 A CB -1.546 17.443 19.000 -0.018 0.000 0.814 113 A HN 1.499 nan 8.150 nan 0.000 0.446 114 S N -0.688 115.020 115.700 0.013 0.000 2.489 114 S HA -0.078 4.388 4.470 -0.006 0.000 0.228 114 S C 0.880 175.535 174.600 0.093 0.000 0.995 114 S CA 1.235 59.445 58.200 0.017 0.000 0.934 114 S CB -0.285 62.900 63.200 -0.026 0.000 0.771 114 S HN 0.440 nan 8.310 nan 0.000 0.522 115 D N 1.384 121.840 120.400 0.095 0.000 2.339 115 D HA 0.130 4.766 4.640 -0.006 0.000 0.217 115 D C 1.176 177.554 176.300 0.130 0.000 1.050 115 D CA 1.121 55.203 54.000 0.137 0.000 0.856 115 D CB 0.580 41.443 40.800 0.105 0.000 0.922 115 D HN 0.706 nan 8.370 nan 0.000 0.518 116 T N -3.157 111.461 114.554 0.106 0.000 3.337 116 T HA 0.435 4.781 4.350 -0.006 0.000 0.299 116 T C 0.872 175.623 174.700 0.085 0.000 0.998 116 T CA -0.464 61.682 62.100 0.077 0.000 0.948 116 T CB 0.504 69.397 68.868 0.042 0.000 1.170 116 T HN -0.039 nan 8.240 nan 0.000 0.508 117 G N 1.274 110.160 108.800 0.144 0.000 2.509 117 G HA2 0.483 4.440 3.960 -0.006 0.000 0.269 117 G HA3 0.483 4.440 3.960 -0.006 0.000 0.269 117 G C -0.537 174.490 174.900 0.213 0.000 1.416 117 G CA -0.928 44.259 45.100 0.145 0.000 1.052 117 G HN 0.456 nan 8.290 nan 0.000 0.542 118 N N 0.022 118.852 118.700 0.217 0.000 2.479 118 N HA 0.160 4.897 4.740 -0.006 0.000 0.261 118 N C -1.312 174.394 175.510 0.326 0.000 0.979 118 N CA -0.386 52.811 53.050 0.246 0.000 0.930 118 N CB 1.727 40.328 38.487 0.189 0.000 1.172 118 N HN 0.311 nan 8.380 nan 0.000 0.499 119 W N 1.374 122.689 121.300 0.025 0.000 2.238 119 W HA 0.182 4.839 4.660 -0.006 0.000 0.321 119 W C 0.454 176.988 176.519 0.026 0.000 1.293 119 W CA -0.583 56.772 57.345 0.017 0.000 1.204 119 W CB 0.363 29.831 29.460 0.014 0.000 1.167 119 W HN 0.087 nan 8.180 nan 0.000 0.553 120 V N 5.512 125.540 119.914 0.190 0.000 2.372 120 V HA 0.058 4.175 4.120 -0.006 0.000 0.261 120 V C 0.389 176.564 176.094 0.135 0.000 1.055 120 V CA -0.766 61.608 62.300 0.123 0.000 0.930 120 V CB -0.909 30.947 31.823 0.055 0.000 1.031 120 V HN 0.488 nan 8.190 nan 0.000 0.479 121 N N 2.484 121.269 118.700 0.142 0.000 2.317 121 N HA 0.087 4.823 4.740 -0.006 0.000 0.245 121 N C 1.565 177.126 175.510 0.086 0.000 1.294 121 N CA 0.305 53.433 53.050 0.129 0.000 0.924 121 N CB 0.435 38.988 38.487 0.110 0.000 1.186 121 N HN 0.701 nan 8.380 nan 0.000 0.495 122 S N -0.145 115.601 115.700 0.076 0.000 2.420 122 S HA -0.224 4.242 4.470 -0.006 0.000 0.237 122 S C 1.107 175.733 174.600 0.042 0.000 1.023 122 S CA 1.580 59.812 58.200 0.054 0.000 0.991 122 S CB -0.397 62.833 63.200 0.049 0.000 0.792 122 S HN 0.795 nan 8.310 nan 0.000 0.488 123 D N 0.636 121.064 120.400 0.045 0.000 2.328 123 D HA 0.213 4.849 4.640 -0.006 0.000 0.226 123 D C 1.368 177.690 176.300 0.038 0.000 1.066 123 D CA 0.548 54.571 54.000 0.038 0.000 0.861 123 D CB -0.786 40.036 40.800 0.038 0.000 0.912 123 D HN 0.606 nan 8.370 nan 0.000 0.521 124 G N 0.304 109.129 108.800 0.042 0.000 2.155 124 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.257 124 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.257 124 G C 0.485 175.410 174.900 0.042 0.000 0.983 124 G CA 0.896 46.017 45.100 0.035 0.000 0.676 124 G HN 0.789 nan 8.290 nan 0.000 0.528 125 T N -1.288 113.300 114.554 0.057 0.000 2.936 125 T HA 0.784 5.130 4.350 -0.006 0.000 0.282 125 T C 0.486 175.241 174.700 0.092 0.000 1.003 125 T CA -0.357 61.782 62.100 0.065 0.000 1.005 125 T CB 2.405 71.316 68.868 0.071 0.000 1.097 125 T HN 1.282 nan 8.240 nan 0.000 0.532 126 I N -1.917 118.712 120.570 0.099 0.000 2.910 126 I HA 0.812 4.979 4.170 -0.006 0.000 0.310 126 I C -0.918 175.300 176.117 0.169 0.000 1.043 126 I CA -1.629 59.755 61.300 0.140 0.000 1.053 126 I CB 1.692 39.772 38.000 0.133 0.000 1.242 126 I HN 0.628 nan 8.210 nan 0.000 0.452 127 F N 3.501 123.479 119.950 0.047 0.000 2.404 127 F HA 0.588 5.112 4.527 -0.006 0.000 0.339 127 F C -1.420 174.408 175.800 0.045 0.000 1.105 127 F CA -0.429 57.582 58.000 0.018 0.000 1.087 127 F CB 0.994 39.968 39.000 -0.043 0.000 1.143 127 F HN 0.485 nan 8.300 nan 0.000 0.491 128 Y N 6.689 126.355 120.300 -1.057 0.000 2.477 128 Y HA 0.462 5.009 4.550 -0.006 0.000 0.347 128 Y C -2.397 172.721 175.900 -1.302 0.000 0.981 128 Y CA -2.704 54.864 58.100 -0.886 0.000 1.033 128 Y CB 1.793 39.997 38.460 -0.428 0.000 1.245 128 Y HN 0.469 nan 8.280 nan 0.000 0.455 129 P HA -0.077 nan 4.420 nan 0.000 0.261 129 P C -0.776 176.020 177.300 -0.840 0.000 1.165 129 P CA 1.331 63.805 63.100 -1.044 0.000 0.759 129 P CB 0.132 31.085 31.700 -1.244 0.000 0.772 130 Y N 0.286 120.372 120.300 -0.356 0.000 2.865 130 Y HA -0.306 4.240 4.550 -0.006 0.000 0.480 130 Y C 1.686 177.270 175.900 -0.527 0.000 1.252 130 Y CA 1.510 59.248 58.100 -0.604 0.000 2.596 130 Y CB -2.499 35.276 38.460 -1.140 0.000 0.917 130 Y HN 0.490 nan 8.280 nan 0.000 0.522 131 I N -1.446 118.977 120.570 -0.246 0.000 3.427 131 I HA 0.555 4.721 4.170 -0.006 0.000 0.288 131 I C 1.629 177.681 176.117 -0.109 0.000 1.249 131 I CA 1.001 62.241 61.300 -0.099 0.000 1.421 131 I CB 0.118 38.094 38.000 -0.040 0.000 1.086 131 I HN 0.612 nan 8.210 nan 0.000 0.448 132 G N 2.469 111.088 108.800 -0.302 0.000 2.527 132 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.268 132 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.268 132 G C -0.340 174.491 174.900 -0.114 0.000 1.175 132 G CA 0.094 45.071 45.100 -0.204 0.000 0.962 132 G HN 0.499 nan 8.290 nan 0.000 0.560 133 K N 0.222 120.678 120.400 0.093 0.000 2.379 133 K HA 0.461 4.778 4.320 -0.006 0.000 0.284 133 K C -0.311 176.313 176.600 0.039 0.000 1.044 133 K CA -0.133 56.214 56.287 0.100 0.000 0.974 133 K CB 1.541 34.119 32.500 0.129 0.000 0.962 133 K HN 0.434 nan 8.250 nan 0.000 0.474 134 V N 3.261 123.193 119.914 0.031 0.000 2.444 134 V HA 0.083 4.200 4.120 -0.006 0.000 0.294 134 V C -0.244 175.864 176.094 0.023 0.000 1.022 134 V CA -0.986 61.320 62.300 0.010 0.000 0.850 134 V CB 1.400 33.212 31.823 -0.019 0.000 0.992 134 V HN 0.674 nan 8.190 nan 0.000 0.426 135 Q N 3.766 123.576 119.800 0.018 0.000 2.297 135 Q HA 0.349 4.685 4.340 -0.006 0.000 0.267 135 Q C 0.231 176.236 176.000 0.009 0.000 1.006 135 Q CA 0.630 56.443 55.803 0.017 0.000 0.896 135 Q CB 1.479 30.226 28.738 0.014 0.000 1.186 135 Q HN 0.805 nan 8.270 nan 0.000 0.392 136 V N 1.250 121.171 119.914 0.011 0.000 3.368 136 V HA 0.593 4.709 4.120 -0.006 0.000 0.255 136 V C 0.491 176.583 176.094 -0.003 0.000 1.466 136 V CA 0.313 62.616 62.300 0.005 0.000 1.095 136 V CB -0.269 31.562 31.823 0.012 0.000 0.899 136 V HN 0.741 nan 8.190 nan 0.000 0.440 137 A N 1.121 123.940 122.820 -0.002 0.000 2.524 137 A HA 0.526 4.842 4.320 -0.006 0.000 0.250 137 A C 1.598 179.162 177.584 -0.033 0.000 1.078 137 A CA 0.998 53.024 52.037 -0.018 0.000 0.761 137 A CB -0.807 18.188 19.000 -0.010 0.000 1.012 137 A HN 2.190 nan 8.150 nan 0.000 0.500 138 G N 2.003 110.765 108.800 -0.063 0.000 2.194 138 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.236 138 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.236 138 G C 0.349 175.209 174.900 -0.066 0.000 0.987 138 G CA 0.560 45.617 45.100 -0.071 0.000 0.635 138 G HN 0.792 nan 8.290 nan 0.000 0.520 139 K N 0.740 121.111 120.400 -0.049 0.000 2.132 139 K HA 0.624 4.940 4.320 -0.006 0.000 0.241 139 K C 0.494 177.080 176.600 -0.024 0.000 1.000 139 K CA 0.148 56.417 56.287 -0.030 0.000 0.911 139 K CB 1.079 33.571 32.500 -0.014 0.000 1.093 139 K HN 0.325 nan 8.250 nan 0.000 0.460 140 T N -2.686 111.868 114.554 -0.000 0.000 2.895 140 T HA 0.170 4.517 4.350 -0.006 0.000 0.283 140 T C 1.518 176.247 174.700 0.048 0.000 1.014 140 T CA -0.928 61.193 62.100 0.034 0.000 1.037 140 T CB 1.215 70.101 68.868 0.031 0.000 1.006 140 T HN 0.329 nan 8.240 nan 0.000 0.468 141 V N 0.623 120.587 119.914 0.083 0.000 2.370 141 V HA -0.202 3.914 4.120 -0.006 0.000 0.252 141 V C 2.418 178.537 176.094 0.042 0.000 1.068 141 V CA 2.103 64.442 62.300 0.065 0.000 1.061 141 V CB -1.844 30.029 31.823 0.084 0.000 0.656 141 V HN 0.887 nan 8.190 nan 0.000 0.455 142 S N -0.425 115.302 115.700 0.044 0.000 2.357 142 S HA -0.194 4.272 4.470 -0.006 0.000 0.221 142 S C 2.013 176.624 174.600 0.018 0.000 1.031 142 S CA 1.673 59.892 58.200 0.032 0.000 0.982 142 S CB -0.374 62.847 63.200 0.034 0.000 0.853 142 S HN 0.699 nan 8.310 nan 0.000 0.458 143 Q N 0.610 120.419 119.800 0.015 0.000 2.029 143 Q HA -0.149 4.187 4.340 -0.006 0.000 0.209 143 Q C 2.289 178.288 176.000 -0.003 0.000 0.999 143 Q CA 1.898 57.704 55.803 0.005 0.000 0.857 143 Q CB -0.555 28.184 28.738 0.002 0.000 0.926 143 Q HN 0.332 nan 8.270 nan 0.000 0.415 144 V N 0.769 120.682 119.914 -0.003 0.000 2.324 144 V HA -0.341 3.776 4.120 -0.006 0.000 0.250 144 V C 2.325 178.399 176.094 -0.033 0.000 1.060 144 V CA 2.300 64.589 62.300 -0.018 0.000 1.042 144 V CB -0.700 31.114 31.823 -0.013 0.000 0.650 144 V HN 0.371 nan 8.190 nan 0.000 0.450 145 R N -0.118 120.372 120.500 -0.016 0.000 2.073 145 R HA -0.224 4.112 4.340 -0.006 0.000 0.234 145 R C 2.359 178.646 176.300 -0.022 0.000 1.134 145 R CA 2.053 58.142 56.100 -0.018 0.000 0.952 145 R CB -0.230 30.079 30.300 0.016 0.000 0.850 145 R HN 0.627 nan 8.270 nan 0.000 0.433 146 Q N 0.043 119.836 119.800 -0.011 0.000 2.079 146 Q HA -0.162 4.175 4.340 -0.006 0.000 0.200 146 Q C 1.775 177.764 176.000 -0.019 0.000 0.974 146 Q CA 1.365 57.163 55.803 -0.009 0.000 0.840 146 Q CB -0.161 28.575 28.738 -0.002 0.000 0.898 146 Q HN 0.361 nan 8.270 nan 0.000 0.430 147 D N 1.149 121.534 120.400 -0.025 0.000 2.106 147 D HA -0.176 4.460 4.640 -0.006 0.000 0.191 147 D C 1.701 177.970 176.300 -0.052 0.000 0.997 147 D CA 1.235 55.217 54.000 -0.030 0.000 0.834 147 D CB -0.131 40.652 40.800 -0.029 0.000 0.956 147 D HN 0.195 nan 8.370 nan 0.000 0.448 148 I N 0.108 120.622 120.570 -0.094 0.000 2.286 148 I HA -0.236 3.930 4.170 -0.006 0.000 0.248 148 I C 2.326 178.376 176.117 -0.113 0.000 1.115 148 I CA 1.073 62.276 61.300 -0.162 0.000 1.392 148 I CB -0.350 37.463 38.000 -0.312 0.000 1.065 148 I HN 0.036 nan 8.210 nan 0.000 0.418 149 T N 0.262 114.776 114.554 -0.067 0.000 2.643 149 T HA -0.213 4.134 4.350 -0.006 0.000 0.264 149 T C 2.137 176.834 174.700 -0.004 0.000 1.045 149 T CA 2.035 64.120 62.100 -0.026 0.000 1.155 149 T CB -0.475 68.390 68.868 -0.005 0.000 0.863 149 T HN 0.549 nan 8.240 nan 0.000 0.420 150 S N 2.218 117.916 115.700 -0.003 0.000 2.359 150 S HA -0.185 4.281 4.470 -0.006 0.000 0.224 150 S C 2.100 176.716 174.600 0.026 0.000 1.035 150 S CA 1.087 59.293 58.200 0.009 0.000 1.018 150 S CB -0.473 62.730 63.200 0.005 0.000 0.876 150 S HN 0.467 nan 8.310 nan 0.000 0.448 151 R N 0.096 120.611 120.500 0.025 0.000 2.115 151 R HA 0.139 4.475 4.340 -0.006 0.000 0.230 151 R C 2.036 178.412 176.300 0.127 0.000 1.111 151 R CA 1.027 57.164 56.100 0.062 0.000 0.976 151 R CB -0.527 29.794 30.300 0.035 0.000 0.870 151 R HN 0.336 nan 8.270 nan 0.000 0.445 152 L N 0.832 122.107 121.223 0.086 0.000 2.552 152 L HA -0.014 4.322 4.340 -0.006 0.000 0.227 152 L C 1.464 178.434 176.870 0.167 0.000 1.146 152 L CA 1.659 56.581 54.840 0.136 0.000 0.858 152 L CB -0.407 41.674 42.059 0.036 0.000 0.969 152 L HN 0.056 nan 8.230 nan 0.000 0.451 153 T N -1.732 112.882 114.554 0.101 0.000 2.904 153 T HA -0.164 4.183 4.350 -0.006 0.000 0.267 153 T C 1.822 176.527 174.700 0.008 0.000 1.059 153 T CA 1.597 63.726 62.100 0.048 0.000 1.137 153 T CB -0.224 68.656 68.868 0.021 0.000 0.879 153 T HN 0.528 nan 8.240 nan 0.000 0.467 154 T N 0.207 114.753 114.554 -0.012 0.000 2.929 154 T HA -0.132 4.214 4.350 -0.006 0.000 0.271 154 T C 1.419 175.865 174.700 -0.423 0.000 1.085 154 T CA 1.066 63.023 62.100 -0.239 0.000 1.125 154 T CB -0.435 68.227 68.868 -0.344 0.000 0.874 154 T HN 0.579 nan 8.240 nan 0.000 0.494 155 Y N 1.212 121.475 120.300 -0.061 0.000 2.524 155 Y HA 0.475 5.022 4.550 -0.006 0.000 0.270 155 Y C 1.093 176.916 175.900 -0.128 0.000 1.094 155 Y CA -0.751 57.270 58.100 -0.132 0.000 1.276 155 Y CB 0.551 38.879 38.460 -0.221 0.000 1.130 155 Y HN 0.331 nan 8.280 nan 0.000 0.536 156 I N -2.053 118.542 120.570 0.041 0.000 2.722 156 I HA 0.418 4.585 4.170 -0.006 0.000 0.295 156 I C -0.826 175.303 176.117 0.020 0.000 1.161 156 I CA -1.192 60.111 61.300 0.006 0.000 1.032 156 I CB 2.284 40.240 38.000 -0.073 0.000 1.244 156 I HN -0.120 nan 8.210 nan 0.000 0.421 157 E N 3.109 123.330 120.200 0.035 0.000 2.324 157 E HA 0.204 4.550 4.350 -0.006 0.000 0.271 157 E C -0.165 176.466 176.600 0.051 0.000 1.028 157 E CA 0.138 56.558 56.400 0.034 0.000 0.890 157 E CB 0.559 30.278 29.700 0.031 0.000 1.004 157 E HN 0.759 nan 8.360 nan 0.000 0.431 158 S N 2.865 118.587 115.700 0.037 0.000 3.667 158 S HA -0.111 4.356 4.470 -0.006 0.000 0.405 158 S C -2.441 172.196 174.600 0.063 0.000 0.913 158 S CA 0.051 58.276 58.200 0.042 0.000 1.288 158 S CB -1.359 61.865 63.200 0.041 0.000 0.905 158 S HN 0.607 nan 8.310 nan 0.000 0.550 159 P HA 0.190 nan 4.420 nan 0.000 0.262 159 P C -0.210 177.146 177.300 0.094 0.000 1.199 159 P CA 0.256 63.397 63.100 0.068 0.000 0.763 159 P CB 0.375 32.097 31.700 0.038 0.000 0.790 160 Q N 2.603 122.502 119.800 0.165 0.000 2.368 160 Q HA 0.417 4.753 4.340 -0.006 0.000 0.256 160 Q C -0.557 175.661 176.000 0.363 0.000 0.980 160 Q CA -0.445 55.480 55.803 0.203 0.000 0.887 160 Q CB 1.426 30.275 28.738 0.185 0.000 1.221 160 Q HN 0.169 nan 8.270 nan 0.000 0.458 161 V N 2.282 122.358 119.914 0.271 0.000 2.686 161 V HA 0.381 4.497 4.120 -0.006 0.000 0.306 161 V C -0.541 175.715 176.094 0.269 0.000 1.065 161 V CA -0.815 61.635 62.300 0.250 0.000 0.894 161 V CB 2.371 34.233 31.823 0.065 0.000 1.004 161 V HN 0.598 nan 8.190 nan 0.000 0.424 162 D N 2.459 123.050 120.400 0.318 0.000 2.467 162 D HA 0.824 5.460 4.640 -0.006 0.000 0.245 162 D C -1.394 174.956 176.300 0.083 0.000 1.038 162 D CA -0.416 53.728 54.000 0.240 0.000 1.038 162 D CB 2.460 43.513 40.800 0.422 0.000 1.278 162 D HN 0.300 nan 8.370 nan 0.000 0.564 163 V N 0.964 120.917 119.914 0.064 0.000 2.789 163 V HA 0.490 4.606 4.120 -0.006 0.000 0.300 163 V C -0.595 175.515 176.094 0.026 0.000 1.184 163 V CA -0.616 61.694 62.300 0.018 0.000 0.930 163 V CB 1.535 33.356 31.823 -0.003 0.000 1.041 163 V HN 0.785 nan 8.190 nan 0.000 0.430 164 S N 4.630 120.331 115.700 0.001 0.000 2.811 164 S HA 0.783 5.250 4.470 -0.006 0.000 0.311 164 S C -1.000 173.545 174.600 -0.091 0.000 1.152 164 S CA -0.943 57.249 58.200 -0.013 0.000 0.864 164 S CB 2.048 65.251 63.200 0.005 0.000 1.226 164 S HN 0.383 nan 8.310 nan 0.000 0.541 165 I N 1.856 122.310 120.570 -0.193 0.000 2.291 165 I HA 0.379 4.545 4.170 -0.006 0.000 0.290 165 I C 1.313 177.189 176.117 -0.402 0.000 1.050 165 I CA -0.797 60.224 61.300 -0.465 0.000 1.245 165 I CB 0.032 37.313 38.000 -1.198 0.000 1.405 165 I HN 0.946 nan 8.210 nan 0.000 0.478 166 A N 5.354 128.022 122.820 -0.254 0.000 2.015 166 A HA 0.379 4.695 4.320 -0.006 0.000 0.219 166 A C 1.080 178.551 177.584 -0.188 0.000 1.163 166 A CA 1.128 53.069 52.037 -0.161 0.000 0.646 166 A CB 0.105 19.054 19.000 -0.085 0.000 0.806 166 A HN 0.749 nan 8.150 nan 0.000 0.448 167 A N -1.135 121.499 122.820 -0.310 0.000 2.456 167 A HA 0.618 4.934 4.320 -0.006 0.000 0.288 167 A C -1.197 176.188 177.584 -0.332 0.000 1.042 167 A CA -0.495 51.397 52.037 -0.241 0.000 0.738 167 A CB 0.372 19.243 19.000 -0.215 0.000 1.266 167 A HN 0.179 nan 8.150 nan 0.000 0.407 168 F N 2.565 122.439 119.950 -0.126 0.000 2.351 168 F HA 0.391 4.914 4.527 -0.006 0.000 0.362 168 F C 1.477 177.229 175.800 -0.080 0.000 1.131 168 F CA 0.001 57.927 58.000 -0.124 0.000 1.187 168 F CB 1.003 39.887 39.000 -0.193 0.000 1.434 168 F HN 0.723 nan 8.300 nan 0.000 0.553 169 R N 0.010 120.533 120.500 0.038 0.000 2.287 169 R HA 0.006 4.342 4.340 -0.006 0.000 0.197 169 R C 2.152 178.465 176.300 0.021 0.000 0.900 169 R CA 0.921 57.017 56.100 -0.008 0.000 1.052 169 R CB 0.188 30.418 30.300 -0.117 0.000 1.117 169 R HN 0.566 nan 8.270 nan 0.000 0.568 170 S N 1.032 116.763 115.700 0.052 0.000 2.355 170 S HA -0.113 4.353 4.470 -0.006 0.000 0.222 170 S C 0.856 175.467 174.600 0.018 0.000 1.031 170 S CA 0.626 58.843 58.200 0.027 0.000 0.993 170 S CB -0.079 63.136 63.200 0.025 0.000 0.859 170 S HN 0.210 nan 8.310 nan 0.000 0.453 171 Q N 1.339 121.196 119.800 0.095 0.000 2.342 171 Q HA 0.720 5.056 4.340 -0.006 0.000 0.267 171 Q C -0.756 175.310 176.000 0.111 0.000 1.038 171 Q CA -0.793 55.069 55.803 0.098 0.000 0.832 171 Q CB 2.052 30.878 28.738 0.146 0.000 1.323 171 Q HN 0.546 nan 8.270 nan 0.000 0.448 172 K N -1.152 119.293 120.400 0.076 0.000 2.615 172 K HA 0.734 5.050 4.320 -0.006 0.000 0.291 172 K C -1.556 174.932 176.600 -0.186 0.000 1.017 172 K CA -0.855 55.384 56.287 -0.080 0.000 0.882 172 K CB 1.214 33.606 32.500 -0.180 0.000 1.522 172 K HN 0.331 nan 8.250 nan 0.000 0.412 173 V N 1.057 120.790 119.914 -0.301 0.000 2.760 173 V HA 0.359 4.476 4.120 -0.006 0.000 0.309 173 V C -1.651 174.226 176.094 -0.362 0.000 1.077 173 V CA -0.894 61.247 62.300 -0.266 0.000 0.910 173 V CB 1.491 33.267 31.823 -0.079 0.000 1.008 173 V HN 0.672 nan 8.190 nan 0.000 0.424 174 Y N 2.711 123.058 120.300 0.078 0.000 2.367 174 Y HA 0.539 5.085 4.550 -0.006 0.000 0.342 174 Y C 0.206 176.154 175.900 0.081 0.000 0.979 174 Y CA -0.780 57.365 58.100 0.075 0.000 1.161 174 Y CB 1.423 39.927 38.460 0.074 0.000 1.155 174 Y HN 0.350 nan 8.280 nan 0.000 0.503 175 V N 4.688 124.706 119.914 0.174 0.000 2.275 175 V HA 0.410 4.526 4.120 -0.006 0.000 0.272 175 V C -0.172 176.009 176.094 0.144 0.000 1.028 175 V CA -0.527 61.852 62.300 0.132 0.000 0.810 175 V CB 0.400 32.263 31.823 0.065 0.000 1.043 175 V HN 0.877 nan 8.190 nan 0.000 0.453 176 T N 1.386 116.055 114.554 0.192 0.000 2.907 176 T HA 0.967 5.313 4.350 -0.006 0.000 0.290 176 T C 0.338 175.135 174.700 0.163 0.000 1.066 176 T CA -0.105 62.122 62.100 0.212 0.000 1.012 176 T CB 2.155 71.198 68.868 0.292 0.000 1.184 176 T HN 1.270 nan 8.240 nan 0.000 0.522 177 G N 0.721 109.597 108.800 0.126 0.000 2.342 177 G HA2 -0.019 3.937 3.960 -0.006 0.000 0.220 177 G HA3 -0.019 3.937 3.960 -0.006 0.000 0.220 177 G C -1.282 173.576 174.900 -0.071 0.000 1.243 177 G CA -0.899 44.152 45.100 -0.081 0.000 1.083 177 G HN 0.661 nan 8.290 nan 0.000 0.500 178 E N 1.157 121.270 120.200 -0.146 0.000 1.999 178 E HA 0.363 4.709 4.350 -0.006 0.000 0.296 178 E C 0.714 177.272 176.600 -0.070 0.000 1.187 178 E CA 0.444 56.794 56.400 -0.084 0.000 1.229 178 E CB 0.117 29.762 29.700 -0.091 0.000 1.131 178 E HN 1.259 nan 8.360 nan 0.000 0.478 179 V N -2.741 117.148 119.914 -0.042 0.000 3.001 179 V HA 0.718 4.835 4.120 -0.006 0.000 0.314 179 V C 1.328 177.411 176.094 -0.018 0.000 1.099 179 V CA -0.493 61.789 62.300 -0.029 0.000 0.989 179 V CB 1.675 33.489 31.823 -0.016 0.000 1.040 179 V HN 0.251 nan 8.190 nan 0.000 0.434 180 A N 2.791 125.600 122.820 -0.019 0.000 1.873 180 A HA -0.193 4.124 4.320 -0.006 0.000 0.219 180 A C 0.947 178.528 177.584 -0.004 0.000 1.269 180 A CA 2.446 54.474 52.037 -0.015 0.000 0.671 180 A CB -1.282 17.708 19.000 -0.017 0.000 0.842 180 A HN 1.027 nan 8.150 nan 0.000 0.460 181 N N -0.374 118.327 118.700 0.001 0.000 2.518 181 N HA 0.432 5.168 4.740 -0.006 0.000 0.254 181 N C -1.289 174.234 175.510 0.020 0.000 0.979 181 N CA -0.262 52.794 53.050 0.010 0.000 0.930 181 N CB 1.719 40.210 38.487 0.006 0.000 1.152 181 N HN 0.217 nan 8.380 nan 0.000 0.505 182 S N 1.261 116.980 115.700 0.032 0.000 2.549 182 S HA 0.672 5.138 4.470 -0.006 0.000 0.279 182 S C 0.657 175.293 174.600 0.060 0.000 1.321 182 S CA -0.449 57.783 58.200 0.054 0.000 1.054 182 S CB 1.112 64.353 63.200 0.068 0.000 0.899 182 S HN 0.738 nan 8.310 nan 0.000 0.497 183 G N 1.838 110.682 108.800 0.074 0.000 2.328 183 G HA2 0.316 4.273 3.960 -0.006 0.000 0.295 183 G HA3 0.316 4.273 3.960 -0.006 0.000 0.295 183 G C -1.799 173.148 174.900 0.078 0.000 1.413 183 G CA -1.089 44.059 45.100 0.079 0.000 0.817 183 G HN 0.531 nan 8.290 nan 0.000 0.546 184 K N 0.146 120.588 120.400 0.070 0.000 2.258 184 K HA 0.411 4.728 4.320 -0.006 0.000 0.264 184 K C -0.293 176.283 176.600 -0.040 0.000 1.007 184 K CA 0.101 56.377 56.287 -0.017 0.000 0.941 184 K CB 0.680 33.164 32.500 -0.027 0.000 0.966 184 K HN 0.489 nan 8.250 nan 0.000 0.480 185 Q N 0.559 120.309 119.800 -0.084 0.000 2.285 185 Q HA 0.343 4.679 4.340 -0.006 0.000 0.269 185 Q C -1.236 174.712 176.000 -0.087 0.000 1.030 185 Q CA -0.784 54.977 55.803 -0.071 0.000 0.788 185 Q CB 2.250 30.950 28.738 -0.062 0.000 1.266 185 Q HN 0.715 nan 8.270 nan 0.000 0.438 186 A N 3.499 126.270 122.820 -0.081 0.000 2.488 186 A HA 0.217 4.533 4.320 -0.006 0.000 0.249 186 A C 0.189 177.706 177.584 -0.112 0.000 1.083 186 A CA -0.308 51.685 52.037 -0.074 0.000 0.768 186 A CB 0.108 19.072 19.000 -0.060 0.000 1.017 186 A HN 0.595 nan 8.150 nan 0.000 0.496 187 I N 3.016 123.577 120.570 -0.015 0.000 2.648 187 I HA 0.175 4.341 4.170 -0.006 0.000 0.284 187 I C 1.270 177.322 176.117 -0.107 0.000 1.153 187 I CA 1.130 62.459 61.300 0.048 0.000 1.426 187 I CB -0.045 38.099 38.000 0.241 0.000 1.381 187 I HN 0.952 nan 8.210 nan 0.000 0.571 188 T N 2.591 116.980 114.554 -0.275 0.000 2.598 188 T HA 0.247 4.593 4.350 -0.006 0.000 0.289 188 T C 0.893 175.417 174.700 -0.292 0.000 1.056 188 T CA -0.635 60.873 62.100 -0.987 0.000 1.088 188 T CB 0.911 68.817 68.868 -1.605 0.000 1.519 188 T HN 0.521 nan 8.240 nan 0.000 0.488 189 N N -0.135 118.354 118.700 -0.352 0.000 2.494 189 N HA 0.048 4.784 4.740 -0.006 0.000 0.182 189 N C 0.090 175.638 175.510 0.063 0.000 1.076 189 N CA 0.216 53.343 53.050 0.128 0.000 0.908 189 N CB -0.420 38.155 38.487 0.148 0.000 0.967 189 N HN 0.534 nan 8.380 nan 0.000 0.449 190 I N 1.598 122.056 120.570 -0.186 0.000 2.385 190 I HA 0.319 4.486 4.170 -0.006 0.000 0.294 190 I C -2.186 173.579 176.117 -0.586 0.000 0.988 190 I CA -2.560 58.551 61.300 -0.314 0.000 1.265 190 I CB 1.618 39.465 38.000 -0.256 0.000 1.388 190 I HN -0.137 nan 8.210 nan 0.000 0.480 191 P HA 0.140 nan 4.420 nan 0.000 0.271 191 P C -1.008 176.006 177.300 -0.477 0.000 1.216 191 P CA -0.300 62.158 63.100 -1.070 0.000 0.776 191 P CB 0.544 31.730 31.700 -0.858 0.000 0.881 192 L N 3.754 124.775 121.223 -0.336 0.000 2.337 192 L HA 0.372 4.709 4.340 -0.006 0.000 0.269 192 L C 0.160 176.934 176.870 -0.161 0.000 1.018 192 L CA -0.089 54.628 54.840 -0.204 0.000 0.876 192 L CB 0.205 42.174 42.059 -0.150 0.000 1.236 192 L HN 0.396 nan 8.230 nan 0.000 0.436 193 T N 0.367 114.839 114.554 -0.136 0.000 2.902 193 T HA 0.345 4.692 4.350 -0.006 0.000 0.280 193 T C 1.465 176.137 174.700 -0.047 0.000 0.992 193 T CA -0.410 61.639 62.100 -0.086 0.000 1.015 193 T CB 1.283 70.101 68.868 -0.084 0.000 1.044 193 T HN 0.176 nan 8.240 nan 0.000 0.520 194 V N 1.380 121.293 119.914 -0.002 0.000 2.278 194 V HA -0.233 3.884 4.120 -0.006 0.000 0.251 194 V C 2.711 178.807 176.094 0.003 0.000 1.062 194 V CA 2.681 64.994 62.300 0.023 0.000 1.038 194 V CB -1.036 30.831 31.823 0.074 0.000 0.646 194 V HN 0.942 nan 8.190 nan 0.000 0.447 195 M N 0.134 119.728 119.600 -0.010 0.000 2.073 195 M HA -0.210 4.267 4.480 -0.006 0.000 0.258 195 M C 1.888 178.169 176.300 -0.031 0.000 1.070 195 M CA 2.072 57.361 55.300 -0.018 0.000 1.103 195 M CB -0.818 31.763 32.600 -0.031 0.000 1.321 195 M HN 0.401 nan 8.290 nan 0.000 0.405 196 D N -0.116 120.253 120.400 -0.053 0.000 2.126 196 D HA -0.226 4.410 4.640 -0.006 0.000 0.190 196 D C 1.849 178.118 176.300 -0.052 0.000 1.001 196 D CA 2.061 56.022 54.000 -0.066 0.000 0.841 196 D CB -0.454 40.286 40.800 -0.099 0.000 0.949 196 D HN 0.532 nan 8.370 nan 0.000 0.446 197 A N 0.982 123.776 122.820 -0.044 0.000 1.972 197 A HA -0.149 4.168 4.320 -0.006 0.000 0.219 197 A C 2.271 179.846 177.584 -0.014 0.000 1.169 197 A CA 0.869 52.888 52.037 -0.030 0.000 0.635 197 A CB -0.366 18.623 19.000 -0.018 0.000 0.810 197 A HN 0.153 nan 8.150 nan 0.000 0.446 198 I N 0.292 120.858 120.570 -0.006 0.000 2.233 198 I HA -0.186 3.981 4.170 -0.006 0.000 0.243 198 I C 2.113 178.226 176.117 -0.006 0.000 1.093 198 I CA 1.135 62.437 61.300 0.003 0.000 1.380 198 I CB -1.597 36.414 38.000 0.018 0.000 1.067 198 I HN 0.425 nan 8.210 nan 0.000 0.413 199 N N 1.300 119.993 118.700 -0.013 0.000 2.043 199 N HA -0.174 4.563 4.740 -0.006 0.000 0.193 199 N C 1.920 177.416 175.510 -0.024 0.000 1.037 199 N CA 1.696 54.735 53.050 -0.019 0.000 0.851 199 N CB -0.054 38.418 38.487 -0.026 0.000 1.027 199 N HN 0.303 nan 8.380 nan 0.000 0.422 200 A N 1.271 124.073 122.820 -0.030 0.000 1.997 200 A HA -0.113 4.203 4.320 -0.006 0.000 0.221 200 A C 2.163 179.734 177.584 -0.022 0.000 1.172 200 A CA 1.966 53.983 52.037 -0.033 0.000 0.645 200 A CB -0.577 18.396 19.000 -0.044 0.000 0.813 200 A HN 0.397 nan 8.150 nan 0.000 0.454 201 A N -2.213 120.598 122.820 -0.015 0.000 2.238 201 A HA 0.421 4.738 4.320 -0.006 0.000 0.208 201 A C 1.752 179.330 177.584 -0.009 0.000 1.177 201 A CA 1.151 53.184 52.037 -0.006 0.000 0.804 201 A CB -0.858 18.143 19.000 0.002 0.000 0.823 201 A HN 1.958 nan 8.150 nan 0.000 0.482 202 G N -2.492 106.299 108.800 -0.014 0.000 2.141 202 G HA2 0.276 4.232 3.960 -0.006 0.000 0.231 202 G HA3 0.276 4.232 3.960 -0.006 0.000 0.231 202 G C 1.292 176.180 174.900 -0.020 0.000 0.984 202 G CA 0.371 45.461 45.100 -0.016 0.000 0.660 202 G HN 2.415 nan 8.290 nan 0.000 0.525 203 G N -1.527 107.262 108.800 -0.018 0.000 2.710 203 G HA2 0.156 4.113 3.960 -0.006 0.000 0.668 203 G HA3 0.156 4.113 3.960 -0.006 0.000 0.668 203 G C -0.193 174.690 174.900 -0.028 0.000 1.320 203 G CA -0.321 44.766 45.100 -0.021 0.000 0.860 203 G HN 1.253 nan 8.290 nan 0.000 0.538 204 L N 0.736 121.935 121.223 -0.040 0.000 2.350 204 L HA 0.625 4.961 4.340 -0.006 0.000 0.275 204 L C 1.449 178.273 176.870 -0.077 0.000 1.099 204 L CA -0.211 54.596 54.840 -0.055 0.000 0.808 204 L CB 1.088 43.107 42.059 -0.066 0.000 1.149 204 L HN 1.218 nan 8.230 nan 0.000 0.442 205 A N 2.341 125.119 122.820 -0.070 0.000 2.475 205 A HA 0.383 4.699 4.320 -0.006 0.000 0.239 205 A C 1.312 178.836 177.584 -0.100 0.000 1.087 205 A CA 0.528 52.522 52.037 -0.071 0.000 0.779 205 A CB 0.153 19.119 19.000 -0.057 0.000 1.036 205 A HN 0.973 nan 8.150 nan 0.000 0.506 206 A N 0.827 123.592 122.820 -0.093 0.000 1.841 206 A HA -0.123 4.194 4.320 -0.006 0.000 0.216 206 A C 1.135 178.640 177.584 -0.131 0.000 1.199 206 A CA 1.923 53.892 52.037 -0.114 0.000 0.621 206 A CB -0.813 18.136 19.000 -0.086 0.000 0.835 206 A HN 0.971 nan 8.150 nan 0.000 0.445 207 D N -0.055 120.289 120.400 -0.095 0.000 3.057 207 D HA 0.486 5.122 4.640 -0.006 0.000 0.246 207 D C -0.183 176.071 176.300 -0.077 0.000 1.238 207 D CA 0.335 54.284 54.000 -0.086 0.000 0.949 207 D CB -0.412 40.352 40.800 -0.060 0.000 1.086 207 D HN 0.390 nan 8.370 nan 0.000 0.487 208 A N 0.612 123.372 122.820 -0.099 0.000 2.292 208 A HA 0.358 4.674 4.320 -0.006 0.000 0.319 208 A C -0.110 177.472 177.584 -0.003 0.000 1.206 208 A CA -0.885 51.111 52.037 -0.068 0.000 0.835 208 A CB 0.903 19.858 19.000 -0.075 0.000 1.164 208 A HN 0.176 nan 8.150 nan 0.000 0.505 209 D N 3.609 124.027 120.400 0.029 0.000 2.545 209 D HA 0.034 4.671 4.640 -0.006 0.000 0.227 209 D C 0.995 177.424 176.300 0.215 0.000 1.150 209 D CA -0.453 53.616 54.000 0.116 0.000 1.046 209 D CB -0.053 40.776 40.800 0.048 0.000 1.098 209 D HN 0.586 nan 8.370 nan 0.000 0.502 210 W N 3.114 124.387 121.300 -0.046 0.000 2.825 210 W HA 0.041 4.697 4.660 -0.006 0.000 0.243 210 W C 0.620 177.147 176.519 0.013 0.000 1.293 210 W CA -0.204 57.129 57.345 -0.020 0.000 1.403 210 W CB -0.909 28.551 29.460 -0.000 0.000 1.134 210 W HN 0.243 nan 8.180 nan 0.000 0.666 211 R N 0.772 121.217 120.500 -0.092 0.000 2.310 211 R HA 0.069 4.405 4.340 -0.006 0.000 0.202 211 R C 0.511 176.767 176.300 -0.072 0.000 0.933 211 R CA 0.454 56.422 56.100 -0.221 0.000 1.054 211 R CB -0.182 29.976 30.300 -0.237 0.000 0.985 211 R HN 0.077 nan 8.270 nan 0.000 0.489 212 N N 0.367 119.064 118.700 -0.005 0.000 2.466 212 N HA 0.087 4.824 4.740 -0.006 0.000 0.272 212 N C -0.739 174.794 175.510 0.038 0.000 1.455 212 N CA -0.031 53.031 53.050 0.020 0.000 0.875 212 N CB 1.566 40.072 38.487 0.033 0.000 1.372 212 N HN -0.134 nan 8.380 nan 0.000 0.492 213 V N 1.380 121.312 119.914 0.030 0.000 2.788 213 V HA 0.021 4.138 4.120 -0.006 0.000 0.307 213 V C 0.697 176.831 176.094 0.067 0.000 1.069 213 V CA 0.176 62.496 62.300 0.033 0.000 1.173 213 V CB 1.157 33.002 31.823 0.036 0.000 0.925 213 V HN -0.074 nan 8.190 nan 0.000 0.492 214 V N 5.990 125.973 119.914 0.116 0.000 2.350 214 V HA 0.358 4.474 4.120 -0.006 0.000 0.285 214 V C -0.362 175.811 176.094 0.131 0.000 1.014 214 V CA -0.436 61.952 62.300 0.146 0.000 0.831 214 V CB 1.368 33.341 31.823 0.251 0.000 1.000 214 V HN 0.669 nan 8.190 nan 0.000 0.433 215 L N 5.644 126.905 121.223 0.064 0.000 2.262 215 L HA 0.624 4.960 4.340 -0.006 0.000 0.288 215 L C 0.296 177.201 176.870 0.058 0.000 1.035 215 L CA 0.583 55.452 54.840 0.049 0.000 0.820 215 L CB 1.484 43.522 42.059 -0.036 0.000 1.204 215 L HN 0.647 nan 8.230 nan 0.000 0.424 216 T N 4.169 118.779 114.554 0.093 0.000 2.738 216 T HA 0.356 4.702 4.350 -0.006 0.000 0.298 216 T C -0.956 173.826 174.700 0.137 0.000 0.962 216 T CA -0.011 62.141 62.100 0.086 0.000 0.972 216 T CB -0.067 68.841 68.868 0.066 0.000 0.928 216 T HN 0.640 nan 8.240 nan 0.000 0.474 217 H N 2.910 121.982 119.070 0.003 0.000 2.782 217 H HA 0.343 4.895 4.556 -0.006 0.000 0.347 217 H C 0.009 175.319 175.328 -0.030 0.000 1.038 217 H CA -0.632 55.415 56.048 -0.001 0.000 1.255 217 H CB 0.453 30.225 29.762 0.018 0.000 1.623 217 H HN 0.752 nan 8.280 nan 0.000 0.525 218 N N 3.785 122.151 118.700 -0.557 0.000 2.696 218 N HA -0.189 4.548 4.740 -0.006 0.000 0.256 218 N C 0.313 175.696 175.510 -0.211 0.000 1.031 218 N CA 0.509 53.293 53.050 -0.443 0.000 0.730 218 N CB -0.740 37.388 38.487 -0.599 0.000 0.894 218 N HN 1.168 nan 8.380 nan 0.000 0.544 219 G N 0.716 109.440 108.800 -0.126 0.000 2.412 219 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.297 219 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.297 219 G C -0.150 174.717 174.900 -0.056 0.000 0.965 219 G CA 1.283 46.339 45.100 -0.072 0.000 1.134 219 G HN 0.639 nan 8.290 nan 0.000 0.511 220 K N 0.122 120.497 120.400 -0.041 0.000 2.553 220 K HA 0.287 4.603 4.320 -0.006 0.000 0.250 220 K C -0.600 176.003 176.600 0.006 0.000 0.953 220 K CA -1.016 55.260 56.287 -0.018 0.000 0.800 220 K CB 1.274 33.761 32.500 -0.022 0.000 1.243 220 K HN 0.041 nan 8.250 nan 0.000 0.435 221 D N 1.963 122.367 120.400 0.006 0.000 2.478 221 D HA 0.048 4.685 4.640 -0.006 0.000 0.234 221 D C -0.664 175.642 176.300 0.009 0.000 1.154 221 D CA 1.007 55.016 54.000 0.015 0.000 0.874 221 D CB 1.058 41.867 40.800 0.015 0.000 1.198 221 D HN 0.452 nan 8.370 nan 0.000 0.455 222 T N 1.585 116.142 114.554 0.006 0.000 3.483 222 T HA 0.156 4.503 4.350 -0.006 0.000 0.329 222 T C -0.223 174.472 174.700 -0.008 0.000 1.014 222 T CA -0.826 61.261 62.100 -0.021 0.000 1.056 222 T CB 1.722 70.532 68.868 -0.097 0.000 1.090 222 T HN 0.166 nan 8.240 nan 0.000 0.460 223 K N 2.978 123.384 120.400 0.011 0.000 2.295 223 K HA 0.605 4.922 4.320 -0.006 0.000 0.270 223 K C -0.900 175.716 176.600 0.028 0.000 1.011 223 K CA -0.193 56.108 56.287 0.024 0.000 0.953 223 K CB 0.331 32.845 32.500 0.024 0.000 0.956 223 K HN 0.569 nan 8.250 nan 0.000 0.477 224 I N 2.465 123.054 120.570 0.031 0.000 2.548 224 I HA 0.100 4.267 4.170 -0.006 0.000 0.287 224 I C -1.035 175.086 176.117 0.006 0.000 1.103 224 I CA -0.631 60.695 61.300 0.044 0.000 1.049 224 I CB 2.177 40.218 38.000 0.070 0.000 1.232 224 I HN 0.547 nan 8.210 nan 0.000 0.429 225 S N 6.585 122.271 115.700 -0.024 0.000 2.415 225 S HA 0.403 4.869 4.470 -0.006 0.000 0.313 225 S C 0.982 175.498 174.600 -0.139 0.000 1.067 225 S CA -0.564 57.576 58.200 -0.099 0.000 1.099 225 S CB 0.333 63.480 63.200 -0.088 0.000 0.991 225 S HN 0.602 nan 8.310 nan 0.000 0.491 226 L N 4.603 125.747 121.223 -0.131 0.000 2.465 226 L HA 0.002 4.338 4.340 -0.006 0.000 0.224 226 L C 1.978 178.679 176.870 -0.282 0.000 1.145 226 L CA 0.672 55.477 54.840 -0.058 0.000 0.834 226 L CB -0.574 41.592 42.059 0.179 0.000 0.944 226 L HN 0.765 nan 8.230 nan 0.000 0.451 227 Y N 1.392 121.105 120.300 -0.978 0.000 2.089 227 Y HA -0.286 4.261 4.550 -0.006 0.000 0.282 227 Y C 2.533 178.141 175.900 -0.487 0.000 1.139 227 Y CA 1.435 58.775 58.100 -1.267 0.000 1.123 227 Y CB -0.437 37.214 38.460 -1.349 0.000 0.980 227 Y HN 0.064 nan 8.280 nan 0.000 0.493 228 A N 0.794 123.258 122.820 -0.592 0.000 1.908 228 A HA -0.172 4.144 4.320 -0.006 0.000 0.218 228 A C 2.466 179.841 177.584 -0.348 0.000 1.181 228 A CA 1.837 53.574 52.037 -0.500 0.000 0.627 228 A CB -1.249 17.616 19.000 -0.225 0.000 0.818 228 A HN 0.649 nan 8.150 nan 0.000 0.445 229 L N -1.333 119.749 121.223 -0.236 0.000 1.973 229 L HA -0.149 4.187 4.340 -0.006 0.000 0.208 229 L C 2.831 179.629 176.870 -0.121 0.000 1.073 229 L CA 1.870 56.625 54.840 -0.141 0.000 0.746 229 L CB -0.249 41.765 42.059 -0.076 0.000 0.891 229 L HN 0.425 nan 8.230 nan 0.000 0.433 230 M N -1.295 118.261 119.600 -0.074 0.000 2.156 230 M HA -0.214 4.262 4.480 -0.006 0.000 0.264 230 M C 2.165 178.457 176.300 -0.013 0.000 1.067 230 M CA 1.657 56.963 55.300 0.009 0.000 1.131 230 M CB -0.123 32.564 32.600 0.145 0.000 1.368 230 M HN 0.317 nan 8.290 nan 0.000 0.416 231 Q N -0.112 119.636 119.800 -0.087 0.000 2.297 231 Q HA -0.045 4.291 4.340 -0.006 0.000 0.203 231 Q C 1.493 177.366 176.000 -0.211 0.000 0.931 231 Q CA 0.711 56.463 55.803 -0.086 0.000 0.885 231 Q CB 0.527 29.270 28.738 0.009 0.000 0.991 231 Q HN 0.121 nan 8.270 nan 0.000 0.498 232 K N -1.095 119.090 120.400 -0.357 0.000 2.348 232 K HA 0.267 4.583 4.320 -0.006 0.000 0.194 232 K C 0.978 177.467 176.600 -0.184 0.000 1.052 232 K CA 0.868 56.969 56.287 -0.309 0.000 1.004 232 K CB 0.963 33.189 32.500 -0.456 0.000 0.873 232 K HN 0.292 nan 8.250 nan 0.000 0.523 233 G N 2.269 110.971 108.800 -0.162 0.000 2.141 233 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.231 233 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.231 233 G C -0.474 174.362 174.900 -0.107 0.000 0.984 233 G CA 0.124 45.158 45.100 -0.110 0.000 0.660 233 G HN 0.286 nan 8.290 nan 0.000 0.525 234 D N 0.915 121.236 120.400 -0.131 0.000 2.435 234 D HA 0.366 5.002 4.640 -0.006 0.000 0.230 234 D C 1.811 178.049 176.300 -0.104 0.000 1.215 234 D CA -0.422 53.511 54.000 -0.112 0.000 0.947 234 D CB -0.151 40.577 40.800 -0.120 0.000 1.048 234 D HN 0.272 nan 8.370 nan 0.000 0.512 235 L N 2.535 123.702 121.223 -0.094 0.000 2.610 235 L HA -0.017 4.320 4.340 -0.006 0.000 0.232 235 L C 1.962 178.753 176.870 -0.132 0.000 1.149 235 L CA 0.226 55.005 54.840 -0.102 0.000 0.872 235 L CB -0.292 41.715 42.059 -0.087 0.000 0.992 235 L HN 0.300 nan 8.230 nan 0.000 0.447 236 T N -0.702 113.781 114.554 -0.118 0.000 2.881 236 T HA -0.140 4.207 4.350 -0.006 0.000 0.270 236 T C 1.887 176.477 174.700 -0.182 0.000 1.068 236 T CA 1.035 63.056 62.100 -0.131 0.000 1.131 236 T CB -0.038 68.784 68.868 -0.076 0.000 0.871 236 T HN 0.326 nan 8.240 nan 0.000 0.479 237 Q N 0.807 120.528 119.800 -0.131 0.000 2.311 237 Q HA 0.154 4.491 4.340 -0.006 0.000 0.203 237 Q C 0.915 176.855 176.000 -0.101 0.000 0.954 237 Q CA 0.285 56.050 55.803 -0.063 0.000 0.885 237 Q CB -0.324 28.391 28.738 -0.037 0.000 0.963 237 Q HN 0.365 nan 8.270 nan 0.000 0.471 238 N N 0.803 119.379 118.700 -0.206 0.000 2.530 238 N HA 0.104 4.840 4.740 -0.006 0.000 0.277 238 N C -1.248 174.036 175.510 -0.377 0.000 1.168 238 N CA 0.119 53.072 53.050 -0.162 0.000 0.979 238 N CB 0.489 38.910 38.487 -0.111 0.000 1.141 238 N HN 0.007 nan 8.380 nan 0.000 0.459 239 H N 0.158 119.211 119.070 -0.029 0.000 2.961 239 H HA 0.410 4.962 4.556 -0.006 0.000 0.371 239 H C -0.920 174.373 175.328 -0.058 0.000 1.190 239 H CA -0.801 55.232 56.048 -0.026 0.000 1.138 239 H CB 1.326 31.082 29.762 -0.010 0.000 1.816 239 H HN 0.343 nan 8.280 nan 0.000 0.551 240 L N 2.416 123.671 121.223 0.054 0.000 2.349 240 L HA 0.344 4.681 4.340 -0.006 0.000 0.275 240 L C -1.145 175.605 176.870 -0.200 0.000 1.115 240 L CA 0.016 54.792 54.840 -0.106 0.000 0.820 240 L CB 0.171 42.142 42.059 -0.147 0.000 1.135 240 L HN 0.469 nan 8.230 nan 0.000 0.445 241 L N 5.364 126.428 121.223 -0.265 0.000 2.334 241 L HA 0.491 4.828 4.340 -0.006 0.000 0.275 241 L C -1.047 175.610 176.870 -0.356 0.000 1.036 241 L CA -0.614 54.105 54.840 -0.201 0.000 0.807 241 L CB 1.153 43.169 42.059 -0.070 0.000 1.231 241 L HN 0.509 nan 8.230 nan 0.000 0.438 242 Y N -0.612 119.694 120.300 0.011 0.000 2.602 242 Y HA 0.330 4.877 4.550 -0.006 0.000 0.342 242 Y C 0.277 176.218 175.900 0.069 0.000 1.029 242 Y CA -1.083 57.058 58.100 0.069 0.000 1.080 242 Y CB 1.173 39.669 38.460 0.060 0.000 1.284 242 Y HN 0.513 nan 8.280 nan 0.000 0.485 243 H N 0.217 119.429 119.070 0.237 0.000 2.928 243 H HA 0.322 4.874 4.556 -0.006 0.000 0.338 243 H C 0.848 176.275 175.328 0.166 0.000 1.047 243 H CA 0.895 57.026 56.048 0.139 0.000 1.435 243 H CB 0.617 30.447 29.762 0.113 0.000 1.428 243 H HN 0.896 nan 8.280 nan 0.000 0.590 244 G N 3.230 112.099 108.800 0.114 0.000 2.279 244 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.223 244 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.223 244 G C -0.179 174.855 174.900 0.223 0.000 1.015 244 G CA 0.083 45.290 45.100 0.179 0.000 0.621 244 G HN 0.715 nan 8.290 nan 0.000 0.506 245 D N 0.873 121.378 120.400 0.175 0.000 2.571 245 D HA 0.372 5.009 4.640 -0.006 0.000 0.231 245 D C 0.751 177.190 176.300 0.232 0.000 1.133 245 D CA 0.720 54.839 54.000 0.198 0.000 0.862 245 D CB 0.549 41.451 40.800 0.170 0.000 1.179 245 D HN 0.450 nan 8.370 nan 0.000 0.474 246 I N 2.271 122.971 120.570 0.217 0.000 2.406 246 I HA 0.192 4.358 4.170 -0.006 0.000 0.290 246 I C -0.652 175.579 176.117 0.190 0.000 0.999 246 I CA -0.993 60.450 61.300 0.238 0.000 1.124 246 I CB 1.607 39.718 38.000 0.184 0.000 1.289 246 I HN 0.036 nan 8.210 nan 0.000 0.441 247 L N 7.906 129.247 121.223 0.196 0.000 2.324 247 L HA 0.480 4.817 4.340 -0.006 0.000 0.274 247 L C -1.294 175.707 176.870 0.218 0.000 1.012 247 L CA -0.248 54.691 54.840 0.164 0.000 0.859 247 L CB 0.787 42.910 42.059 0.106 0.000 1.224 247 L HN 0.371 nan 8.230 nan 0.000 0.429 248 F N 5.940 125.927 119.950 0.061 0.000 2.427 248 F HA 0.644 5.167 4.527 -0.006 0.000 0.346 248 F C -0.659 175.175 175.800 0.056 0.000 1.120 248 F CA -0.843 57.191 58.000 0.057 0.000 1.033 248 F CB 1.045 40.074 39.000 0.049 0.000 1.126 248 F HN 0.306 nan 8.300 nan 0.000 0.462 249 I N 8.800 128.916 120.570 -0.758 0.000 2.306 249 I HA 0.359 4.525 4.170 -0.006 0.000 0.288 249 I C -2.285 173.225 176.117 -1.012 0.000 1.036 249 I CA -2.403 58.526 61.300 -0.619 0.000 1.221 249 I CB 0.932 38.771 38.000 -0.268 0.000 1.385 249 I HN 0.421 nan 8.210 nan 0.000 0.472 250 P HA 0.225 nan 4.420 nan 0.000 0.275 250 P C -0.469 176.745 177.300 -0.144 0.000 1.228 250 P CA -0.478 62.413 63.100 -0.348 0.000 0.786 250 P CB 0.710 32.401 31.700 -0.015 0.000 0.927 251 S N 1.256 116.935 115.700 -0.036 0.000 2.645 251 S HA 0.136 4.603 4.470 -0.006 0.000 0.266 251 S C 1.096 175.694 174.600 -0.003 0.000 1.258 251 S CA -0.502 57.688 58.200 -0.017 0.000 0.990 251 S CB 0.095 63.302 63.200 0.012 0.000 0.967 251 S HN 0.501 nan 8.310 nan 0.000 0.556 252 N N 0.162 118.851 118.700 -0.018 0.000 2.571 252 N HA -0.078 4.658 4.740 -0.006 0.000 0.189 252 N C 0.281 175.767 175.510 -0.041 0.000 1.154 252 N CA 0.618 53.650 53.050 -0.031 0.000 0.907 252 N CB -0.704 37.756 38.487 -0.045 0.000 0.977 252 N HN 0.568 nan 8.380 nan 0.000 0.449 253 D N 1.111 121.505 120.400 -0.009 0.000 2.190 253 D HA -0.171 4.466 4.640 -0.006 0.000 0.200 253 D C 0.418 176.715 176.300 -0.005 0.000 0.992 253 D CA 1.421 55.424 54.000 0.005 0.000 0.854 253 D CB -0.226 40.600 40.800 0.045 0.000 0.936 253 D HN 0.649 nan 8.370 nan 0.000 0.462 254 D N -0.682 119.717 120.400 -0.002 0.000 2.388 254 D HA -0.002 4.634 4.640 -0.006 0.000 0.221 254 D C 0.399 176.589 176.300 -0.184 0.000 1.133 254 D CA -0.105 53.885 54.000 -0.017 0.000 0.831 254 D CB -0.577 40.290 40.800 0.112 0.000 0.962 254 D HN 0.178 nan 8.370 nan 0.000 0.502 255 L N 0.654 121.759 121.223 -0.196 0.000 2.828 255 L HA 0.266 4.602 4.340 -0.006 0.000 0.233 255 L C 0.131 176.792 176.870 -0.349 0.000 1.250 255 L CA -0.462 54.234 54.840 -0.241 0.000 1.125 255 L CB 0.080 42.060 42.059 -0.132 0.000 1.432 255 L HN -0.222 nan 8.230 nan 0.000 0.444 256 K N 1.460 121.496 120.400 -0.607 0.000 2.205 256 K HA 0.585 4.901 4.320 -0.006 0.000 0.279 256 K C -0.517 175.638 176.600 -0.742 0.000 1.027 256 K CA -0.472 55.390 56.287 -0.708 0.000 0.932 256 K CB 2.901 34.893 32.500 -0.847 0.000 1.032 256 K HN -0.025 nan 8.250 nan 0.000 0.466 257 V N 4.337 123.827 119.914 -0.706 0.000 2.569 257 V HA 0.350 4.467 4.120 -0.006 0.000 0.301 257 V C -1.115 174.680 176.094 -0.497 0.000 1.044 257 V CA -0.912 61.086 62.300 -0.505 0.000 0.874 257 V CB 1.097 32.788 31.823 -0.220 0.000 1.002 257 V HN 0.499 nan 8.190 nan 0.000 0.424 258 F N 3.748 123.737 119.950 0.065 0.000 2.404 258 F HA 0.599 5.123 4.527 -0.004 0.000 0.354 258 F C 0.191 176.049 175.800 0.096 0.000 1.122 258 F CA -0.945 57.105 58.000 0.083 0.000 1.080 258 F CB 1.612 40.676 39.000 0.106 0.000 1.131 258 F HN 0.164 nan 8.300 nan 0.000 0.471 259 V N 5.651 125.702 119.914 0.228 0.000 2.311 259 V HA 0.431 4.547 4.120 -0.006 0.000 0.275 259 V C 0.029 176.224 176.094 0.168 0.000 1.022 259 V CA -0.456 61.946 62.300 0.169 0.000 0.830 259 V CB 0.764 32.643 31.823 0.094 0.000 1.012 259 V HN 0.773 nan 8.190 nan 0.000 0.452 260 M N 3.080 122.803 119.600 0.206 0.000 2.716 260 M HA 0.885 5.362 4.480 -0.006 0.000 0.307 260 M C 0.646 176.990 176.300 0.073 0.000 1.223 260 M CA -0.090 55.332 55.300 0.204 0.000 0.871 260 M CB 2.411 35.195 32.600 0.307 0.000 1.739 260 M HN 0.818 nan 8.290 nan 0.000 0.475 261 G N 1.067 109.863 108.800 -0.007 0.000 2.378 261 G HA2 -0.141 3.816 3.960 -0.006 0.000 0.198 261 G HA3 -0.141 3.816 3.960 -0.006 0.000 0.198 261 G C -1.078 173.714 174.900 -0.180 0.000 1.223 261 G CA -0.720 44.181 45.100 -0.332 0.000 1.088 261 G HN 0.695 nan 8.290 nan 0.000 0.530 262 E N 0.657 120.721 120.200 -0.227 0.000 1.842 262 E HA 0.456 4.802 4.350 -0.006 0.000 0.278 262 E C 0.461 177.012 176.600 -0.082 0.000 1.171 262 E CA 0.413 56.748 56.400 -0.109 0.000 1.127 262 E CB -0.106 29.541 29.700 -0.090 0.000 1.100 262 E HN 1.419 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 4.777 4.120 -0.006 0.000 0.313 263 V C 1.500 177.586 176.094 -0.012 0.000 1.099 263 V CA -0.450 61.831 62.300 -0.031 0.000 0.971 263 V CB 1.402 33.211 31.823 -0.023 0.000 1.028 263 V HN 0.325 nan 8.190 nan 0.000 0.430 264 G N 0.894 109.689 108.800 -0.008 0.000 2.596 264 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.223 264 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.223 264 G C 0.604 175.506 174.900 0.004 0.000 1.120 264 G CA 1.762 46.861 45.100 -0.002 0.000 0.752 264 G HN 1.058 nan 8.290 nan 0.000 0.596 265 K N -0.439 119.966 120.400 0.009 0.000 2.610 265 K HA 0.218 4.534 4.320 -0.006 0.000 0.274 265 K C -0.873 175.743 176.600 0.028 0.000 1.049 265 K CA -0.409 55.889 56.287 0.017 0.000 0.945 265 K CB 0.853 33.363 32.500 0.016 0.000 1.313 265 K HN 0.160 nan 8.250 nan 0.000 0.463 266 Q N 2.025 121.847 119.800 0.037 0.000 2.289 266 Q HA 0.243 4.579 4.340 -0.006 0.000 0.273 266 Q C -0.786 175.256 176.000 0.070 0.000 1.029 266 Q CA 0.358 56.197 55.803 0.060 0.000 0.896 266 Q CB 1.203 29.983 28.738 0.069 0.000 1.182 266 Q HN 0.548 nan 8.270 nan 0.000 0.385 267 S N 1.056 116.808 115.700 0.088 0.000 2.607 267 S HA 0.449 4.916 4.470 -0.006 0.000 0.273 267 S C -0.813 173.866 174.600 0.131 0.000 1.148 267 S CA -0.905 57.348 58.200 0.089 0.000 0.833 267 S CB 2.072 65.304 63.200 0.053 0.000 1.130 267 S HN 0.461 nan 8.310 nan 0.000 0.470 268 T N 2.098 116.730 114.554 0.131 0.000 2.875 268 T HA 0.681 5.027 4.350 -0.006 0.000 0.284 268 T C -0.575 174.119 174.700 -0.009 0.000 0.995 268 T CA -0.430 61.745 62.100 0.125 0.000 1.060 268 T CB 0.229 69.227 68.868 0.216 0.000 0.967 268 T HN 0.343 nan 8.240 nan 0.000 0.476 269 L N 2.011 123.158 121.223 -0.128 0.000 2.327 269 L HA 0.641 4.978 4.340 -0.006 0.000 0.258 269 L C -0.255 176.504 176.870 -0.185 0.000 1.024 269 L CA -1.135 53.631 54.840 -0.124 0.000 0.825 269 L CB 2.330 44.329 42.059 -0.100 0.000 1.386 269 L HN 0.403 nan 8.230 nan 0.000 0.417 270 K N 1.415 121.736 120.400 -0.132 0.000 2.375 270 K HA 0.620 4.937 4.320 -0.006 0.000 0.249 270 K C -1.098 175.435 176.600 -0.111 0.000 0.942 270 K CA -0.754 55.449 56.287 -0.140 0.000 0.806 270 K CB 2.678 35.117 32.500 -0.101 0.000 1.227 270 K HN 0.473 nan 8.250 nan 0.000 0.430 271 M N 2.041 121.573 119.600 -0.114 0.000 2.255 271 M HA 0.088 4.564 4.480 -0.006 0.000 0.336 271 M C 0.208 176.472 176.300 -0.060 0.000 1.135 271 M CA -0.350 54.900 55.300 -0.083 0.000 1.145 271 M CB 0.420 32.969 32.600 -0.085 0.000 1.473 271 M HN 0.665 nan 8.290 nan 0.000 0.462 272 D N 1.188 121.559 120.400 -0.050 0.000 2.507 272 D HA 0.223 4.859 4.640 -0.006 0.000 0.280 272 D C 0.642 176.932 176.300 -0.016 0.000 1.219 272 D CA -0.437 53.533 54.000 -0.050 0.000 1.085 272 D CB 0.459 41.224 40.800 -0.059 0.000 1.134 272 D HN 0.448 nan 8.370 nan 0.000 0.583 273 R N -0.918 119.550 120.500 -0.053 0.000 2.193 273 R HA -0.051 4.286 4.340 -0.006 0.000 0.229 273 R C 2.015 178.456 176.300 0.234 0.000 1.110 273 R CA 1.420 57.537 56.100 0.028 0.000 0.988 273 R CB -0.252 29.785 30.300 -0.438 0.000 0.871 273 R HN 0.594 nan 8.270 nan 0.000 0.458 274 S N -0.964 114.779 115.700 0.072 0.000 2.522 274 S HA 0.169 4.635 4.470 -0.006 0.000 0.227 274 S C 1.140 175.715 174.600 -0.042 0.000 0.986 274 S CA 0.213 58.431 58.200 0.029 0.000 0.929 274 S CB 0.212 63.416 63.200 0.006 0.000 0.769 274 S HN 0.530 nan 8.310 nan 0.000 0.529 275 G N 0.902 109.685 108.800 -0.028 0.000 2.475 275 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.223 275 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.223 275 G C -0.620 174.241 174.900 -0.063 0.000 1.201 275 G CA -0.168 44.891 45.100 -0.068 0.000 0.962 275 G HN 0.927 nan 8.290 nan 0.000 0.586 276 M N 0.715 120.270 119.600 -0.075 0.000 2.373 276 M HA 0.559 5.036 4.480 -0.006 0.000 0.290 276 M C -0.246 176.024 176.300 -0.050 0.000 1.143 276 M CA 0.073 55.339 55.300 -0.056 0.000 0.949 276 M CB 2.059 34.624 32.600 -0.058 0.000 1.756 276 M HN 1.438 nan 8.290 nan 0.000 0.494 277 T N 0.934 115.477 114.554 -0.019 0.000 2.940 277 T HA 0.408 4.754 4.350 -0.006 0.000 0.288 277 T C 0.662 175.400 174.700 0.063 0.000 1.033 277 T CA -0.993 61.116 62.100 0.016 0.000 1.033 277 T CB 1.555 70.433 68.868 0.016 0.000 1.079 277 T HN 0.686 nan 8.240 nan 0.000 0.496 278 L N 1.795 123.106 121.223 0.147 0.000 2.034 278 L HA -0.094 4.242 4.340 -0.006 0.000 0.217 278 L C 2.734 179.635 176.870 0.052 0.000 1.077 278 L CA 2.689 57.605 54.840 0.127 0.000 0.769 278 L CB -1.615 40.517 42.059 0.123 0.000 0.890 278 L HN 0.969 nan 8.230 nan 0.000 0.435 279 A N -0.878 121.965 122.820 0.039 0.000 1.873 279 A HA -0.330 3.986 4.320 -0.006 0.000 0.218 279 A C 2.334 179.925 177.584 0.010 0.000 1.193 279 A CA 2.074 54.120 52.037 0.016 0.000 0.629 279 A CB -0.899 18.109 19.000 0.013 0.000 0.826 279 A HN 0.647 nan 8.150 nan 0.000 0.447 280 E N -0.262 119.944 120.200 0.010 0.000 2.118 280 E HA -0.144 4.203 4.350 -0.006 0.000 0.195 280 E C 2.108 178.708 176.600 0.001 0.000 0.992 280 E CA 1.187 57.587 56.400 0.000 0.000 0.804 280 E CB -0.305 29.390 29.700 -0.008 0.000 0.741 280 E HN 0.546 nan 8.360 nan 0.000 0.458 281 A N 1.061 123.887 122.820 0.010 0.000 1.883 281 A HA -0.192 4.125 4.320 -0.006 0.000 0.217 281 A C 2.214 179.806 177.584 0.014 0.000 1.186 281 A CA 1.551 53.596 52.037 0.014 0.000 0.624 281 A CB -0.768 18.253 19.000 0.035 0.000 0.822 281 A HN 0.326 nan 8.150 nan 0.000 0.444 282 L N -0.845 120.385 121.223 0.012 0.000 2.017 282 L HA -0.115 4.221 4.340 -0.006 0.000 0.208 282 L C 2.876 179.746 176.870 -0.000 0.000 1.073 282 L CA 1.224 56.066 54.840 0.004 0.000 0.745 282 L CB -0.998 41.059 42.059 -0.004 0.000 0.894 282 L HN 0.485 nan 8.230 nan 0.000 0.432 283 G N -0.245 108.554 108.800 -0.002 0.000 2.432 283 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.219 283 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.219 283 G C 1.332 176.230 174.900 -0.003 0.000 1.135 283 G CA 0.744 45.842 45.100 -0.004 0.000 0.767 283 G HN 0.327 nan 8.290 nan 0.000 0.550 284 N N 1.006 119.704 118.700 -0.003 0.000 2.331 284 N HA 0.033 4.769 4.740 -0.006 0.000 0.180 284 N C 1.867 177.378 175.510 0.001 0.000 1.019 284 N CA 0.904 53.952 53.050 -0.004 0.000 0.881 284 N CB -0.209 38.272 38.487 -0.009 0.000 0.972 284 N HN 0.289 nan 8.380 nan 0.000 0.435 285 A N 0.393 123.217 122.820 0.006 0.000 2.359 285 A HA 0.157 4.473 4.320 -0.006 0.000 0.240 285 A C 0.096 177.683 177.584 0.005 0.000 1.306 285 A CA -0.140 51.903 52.037 0.010 0.000 0.898 285 A CB -0.602 18.408 19.000 0.017 0.000 0.956 285 A HN 0.281 nan 8.150 nan 0.000 0.497 286 E N -1.870 118.331 120.200 0.002 0.000 2.637 286 E HA -0.164 4.182 4.350 -0.006 0.000 0.265 286 E C 0.608 177.206 176.600 -0.004 0.000 1.073 286 E CA 0.561 56.960 56.400 -0.001 0.000 0.778 286 E CB -1.992 27.708 29.700 0.001 0.000 1.362 286 E HN 1.911 nan 8.360 nan 0.000 0.413 287 G N -0.340 108.457 108.800 -0.005 0.000 2.755 287 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.686 287 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.686 287 G C -0.037 174.855 174.900 -0.013 0.000 1.427 287 G CA -0.401 44.694 45.100 -0.009 0.000 0.873 287 G HN 0.273 nan 8.290 nan 0.000 0.580 288 I N 0.896 121.455 120.570 -0.019 0.000 2.668 288 I HA 0.137 4.304 4.170 -0.006 0.000 0.285 288 I C 1.517 177.620 176.117 -0.023 0.000 1.168 288 I CA 0.355 61.638 61.300 -0.027 0.000 1.424 288 I CB 0.994 38.974 38.000 -0.033 0.000 1.377 288 I HN 0.594 nan 8.210 nan 0.000 0.560 289 S N 5.942 121.628 115.700 -0.024 0.000 2.714 289 S HA -0.052 4.414 4.470 -0.006 0.000 0.318 289 S C 1.273 175.863 174.600 -0.017 0.000 1.219 289 S CA -0.373 57.816 58.200 -0.018 0.000 1.175 289 S CB 0.199 63.388 63.200 -0.018 0.000 0.961 289 S HN 0.510 nan 8.310 nan 0.000 0.518 290 Q N 3.524 123.316 119.800 -0.013 0.000 2.291 290 Q HA -0.091 4.245 4.340 -0.006 0.000 0.205 290 Q C 1.111 177.105 176.000 -0.009 0.000 0.970 290 Q CA 1.346 57.142 55.803 -0.012 0.000 0.876 290 Q CB -0.001 28.731 28.738 -0.009 0.000 0.935 290 Q HN 0.767 nan 8.270 nan 0.000 0.455 291 E N -1.149 119.046 120.200 -0.007 0.000 2.472 291 E HA 0.125 4.471 4.350 -0.006 0.000 0.196 291 E C 1.050 177.648 176.600 -0.003 0.000 1.033 291 E CA 0.327 56.724 56.400 -0.004 0.000 0.886 291 E CB 0.419 30.117 29.700 -0.003 0.000 0.944 291 E HN 0.238 nan 8.360 nan 0.000 0.492 292 M N -0.815 118.782 119.600 -0.005 0.000 2.151 292 M HA 0.131 4.607 4.480 -0.006 0.000 0.382 292 M C 0.019 176.317 176.300 -0.004 0.000 0.861 292 M CA -0.104 55.194 55.300 -0.002 0.000 1.088 292 M CB 1.139 33.738 32.600 -0.001 0.000 2.060 292 M HN -0.057 nan 8.290 nan 0.000 0.695 293 S N 0.447 116.141 115.700 -0.010 0.000 2.545 293 S HA 0.283 4.749 4.470 -0.006 0.000 0.275 293 S C -0.378 174.219 174.600 -0.005 0.000 1.299 293 S CA -0.530 57.661 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 0.140 nan 8.310 nan 0.000 0.496 294 D N 2.240 122.644 120.400 0.006 0.000 2.402 294 D HA 0.444 5.081 4.640 -0.006 0.000 0.235 294 D C 1.101 177.403 176.300 0.002 0.000 1.226 294 D CA -0.150 53.860 54.000 0.017 0.000 0.918 294 D CB 0.508 41.336 40.800 0.045 0.000 1.043 294 D HN 0.677 nan 8.370 nan 0.000 0.506 295 A N 2.685 125.497 122.820 -0.014 0.000 2.178 295 A HA -0.130 4.186 4.320 -0.006 0.000 0.218 295 A C 1.916 179.469 177.584 -0.052 0.000 1.157 295 A CA 1.551 53.568 52.037 -0.034 0.000 0.689 295 A CB -0.588 18.394 19.000 -0.030 0.000 0.787 295 A HN 0.577 nan 8.150 nan 0.000 0.465 296 T N -3.467 111.067 114.554 -0.033 0.000 3.194 296 T HA 0.322 4.669 4.350 -0.006 0.000 0.251 296 T C 0.749 175.398 174.700 -0.085 0.000 1.132 296 T CA 0.575 62.647 62.100 -0.047 0.000 1.028 296 T CB -0.091 68.773 68.868 -0.006 0.000 0.976 296 T HN 0.504 nan 8.240 nan 0.000 0.535 297 G N 1.274 110.020 108.800 -0.089 0.000 4.138 297 G HA2 0.595 4.552 3.960 -0.006 0.000 0.335 297 G HA3 0.595 4.552 3.960 -0.006 0.000 0.335 297 G C -0.631 174.111 174.900 -0.263 0.000 1.517 297 G CA -0.659 44.377 45.100 -0.107 0.000 0.960 297 G HN 0.549 nan 8.290 nan 0.000 0.493 298 I N 1.485 121.684 120.570 -0.617 0.000 2.382 298 I HA 0.497 4.664 4.170 -0.006 0.000 0.286 298 I C -0.983 174.787 176.117 -0.580 0.000 1.002 298 I CA -0.741 60.327 61.300 -0.387 0.000 1.135 298 I CB 1.542 39.404 38.000 -0.230 0.000 1.288 298 I HN 0.150 nan 8.210 nan 0.000 0.448 299 F N 5.286 125.292 119.950 0.094 0.000 2.551 299 F HA 0.575 5.100 4.527 -0.004 0.000 0.316 299 F C -0.196 175.686 175.800 0.135 0.000 1.089 299 F CA -1.061 57.012 58.000 0.122 0.000 0.915 299 F CB 1.952 41.057 39.000 0.175 0.000 1.186 299 F HN -0.062 nan 8.300 nan 0.000 0.456 300 V N 3.602 123.705 119.914 0.314 0.000 2.378 300 V HA 0.410 4.527 4.120 -0.006 0.000 0.288 300 V C -0.627 175.697 176.094 0.383 0.000 1.016 300 V CA -0.814 61.670 62.300 0.307 0.000 0.840 300 V CB 1.633 33.587 31.823 0.219 0.000 0.994 300 V HN 0.531 nan 8.190 nan 0.000 0.431 301 V N 6.052 126.152 119.914 0.310 0.000 2.318 301 V HA 0.474 4.590 4.120 -0.006 0.000 0.271 301 V C 0.247 176.496 176.094 0.258 0.000 1.030 301 V CA -0.545 61.905 62.300 0.250 0.000 0.844 301 V CB 0.992 32.915 31.823 0.166 0.000 1.015 301 V HN 0.857 nan 8.190 nan 0.000 0.460 302 R N 4.546 125.213 120.500 0.278 0.000 2.310 302 R HA 0.345 4.682 4.340 -0.006 0.000 0.316 302 R C 0.105 176.516 176.300 0.185 0.000 1.004 302 R CA -0.476 55.778 56.100 0.257 0.000 0.900 302 R CB 0.927 31.430 30.300 0.338 0.000 1.152 302 R HN 0.833 nan 8.270 nan 0.000 0.513 303 Q N 3.791 123.682 119.800 0.151 0.000 2.304 303 Q HA -0.049 4.287 4.340 -0.006 0.000 0.301 303 Q C -1.175 174.880 176.000 0.091 0.000 1.063 303 Q CA 0.339 56.203 55.803 0.102 0.000 0.947 303 Q CB 0.680 29.468 28.738 0.083 0.000 1.201 303 Q HN 0.526 nan 8.270 nan 0.000 0.389 304 L N 3.855 125.119 121.223 0.068 0.000 2.322 304 L HA 0.571 4.907 4.340 -0.006 0.000 0.269 304 L C -1.194 175.699 176.870 0.039 0.000 1.012 304 L CA -0.212 54.663 54.840 0.059 0.000 0.815 304 L CB 1.977 44.073 42.059 0.061 0.000 1.295 304 L HN 0.685 nan 8.230 nan 0.000 0.438 305 K N 1.818 122.238 120.400 0.035 0.000 2.553 305 K HA 0.592 4.908 4.320 -0.006 0.000 0.250 305 K C -0.282 176.330 176.600 0.021 0.000 0.953 305 K CA -0.124 56.176 56.287 0.023 0.000 0.800 305 K CB 1.801 34.313 32.500 0.020 0.000 1.243 305 K HN 0.793 nan 8.250 nan 0.000 0.435 306 G N 2.134 110.944 108.800 0.016 0.000 2.131 306 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.201 306 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.201 306 G C -0.418 174.493 174.900 0.018 0.000 1.000 306 G CA -0.078 45.031 45.100 0.015 0.000 0.680 306 G HN 0.632 nan 8.290 nan 0.000 0.514 307 D N -0.970 119.442 120.400 0.019 0.000 2.341 307 D HA 0.615 5.251 4.640 -0.006 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 0.681 41.497 40.800 0.027 0.000 1.202 307 D HN 0.053 nan 8.370 nan 0.000 0.426 308 R N 0.132 120.643 120.500 0.018 0.000 2.189 308 R HA 0.098 4.434 4.340 -0.006 0.000 0.203 308 R C 1.443 177.751 176.300 0.013 0.000 1.012 308 R CA 1.058 57.166 56.100 0.014 0.000 1.015 308 R CB 0.031 30.340 30.300 0.015 0.000 0.938 308 R HN 0.556 nan 8.270 nan 0.000 0.472 309 T N -3.386 111.177 114.554 0.015 0.000 3.186 309 T HA 0.313 4.659 4.350 -0.006 0.000 0.257 309 T C 1.119 175.826 174.700 0.012 0.000 1.029 309 T CA 0.164 62.271 62.100 0.013 0.000 0.916 309 T CB 0.555 69.431 68.868 0.013 0.000 1.041 309 T HN 0.289 nan 8.240 nan 0.000 0.562 310 G N 1.792 110.598 108.800 0.011 0.000 2.148 310 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.254 310 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.254 310 G C -0.037 174.868 174.900 0.010 0.000 0.981 310 G CA -0.277 44.828 45.100 0.008 0.000 0.670 310 G HN 0.554 nan 8.290 nan 0.000 0.528 311 K N 0.575 120.985 120.400 0.016 0.000 2.276 311 K HA 0.492 4.809 4.320 -0.006 0.000 0.283 311 K C 1.640 178.252 176.600 0.021 0.000 1.044 311 K CA -0.148 56.152 56.287 0.021 0.000 0.944 311 K CB 1.203 33.722 32.500 0.032 0.000 1.012 311 K HN 0.588 nan 8.250 nan 0.000 0.472 312 I N -1.649 118.930 120.570 0.015 0.000 3.708 312 I HA 0.304 4.471 4.170 -0.006 0.000 0.302 312 I C 0.332 176.465 176.117 0.027 0.000 1.255 312 I CA -0.131 61.174 61.300 0.009 0.000 1.362 312 I CB 0.660 38.649 38.000 -0.018 0.000 1.100 312 I HN 0.296 nan 8.210 nan 0.000 0.434 313 A N 0.965 123.808 122.820 0.038 0.000 2.517 313 A HA 0.584 4.900 4.320 -0.006 0.000 0.297 313 A C -1.723 175.899 177.584 0.063 0.000 1.050 313 A CA -0.620 51.452 52.037 0.058 0.000 0.694 313 A CB 1.140 20.171 19.000 0.051 0.000 1.277 313 A HN 0.138 nan 8.150 nan 0.000 0.400 314 D N 1.309 121.754 120.400 0.075 0.000 2.210 314 D HA 0.590 5.227 4.640 -0.006 0.000 0.249 314 D C -0.327 175.945 176.300 -0.045 0.000 1.062 314 D CA 0.370 54.366 54.000 -0.006 0.000 0.891 314 D CB 1.484 42.224 40.800 -0.100 0.000 1.186 314 D HN 0.443 nan 8.370 nan 0.000 0.432 315 I N 1.727 122.217 120.570 -0.134 0.000 2.509 315 I HA 0.269 4.436 4.170 -0.006 0.000 0.293 315 I C -1.012 175.013 176.117 -0.154 0.000 1.020 315 I CA -0.946 60.348 61.300 -0.009 0.000 1.088 315 I CB 1.479 39.538 38.000 0.097 0.000 1.267 315 I HN 0.192 nan 8.210 nan 0.000 0.430 316 Y N 4.186 124.599 120.300 0.188 0.000 2.345 316 Y HA 0.361 4.908 4.550 -0.005 0.000 0.331 316 Y C 0.066 175.975 175.900 0.014 0.000 0.959 316 Y CA -0.650 57.501 58.100 0.086 0.000 1.204 316 Y CB 1.356 39.763 38.460 -0.089 0.000 1.135 316 Y HN 0.476 nan 8.280 nan 0.000 0.477 317 Q N 3.619 123.490 119.800 0.119 0.000 2.243 317 Q HA 0.526 4.862 4.340 -0.006 0.000 0.252 317 Q C -1.802 174.082 176.000 -0.194 0.000 0.909 317 Q CA -0.929 54.786 55.803 -0.148 0.000 0.922 317 Q CB 1.410 30.131 28.738 -0.029 0.000 1.215 317 Q HN 0.752 nan 8.270 nan 0.000 0.427 318 L N 3.985 125.005 121.223 -0.337 0.000 2.346 318 L HA 0.443 4.779 4.340 -0.006 0.000 0.274 318 L C -1.055 175.681 176.870 -0.222 0.000 1.007 318 L CA -0.321 54.383 54.840 -0.226 0.000 0.818 318 L CB 1.814 43.746 42.059 -0.212 0.000 1.284 318 L HN 0.672 nan 8.230 nan 0.000 0.424 319 N N 3.702 122.323 118.700 -0.131 0.000 3.091 319 N HA 0.348 5.085 4.740 -0.006 0.000 0.255 319 N C -0.502 174.964 175.510 -0.074 0.000 1.204 319 N CA 0.018 53.009 53.050 -0.097 0.000 0.990 319 N CB 0.990 39.442 38.487 -0.058 0.000 1.260 319 N HN 0.694 nan 8.380 nan 0.000 0.502 320 A N 2.367 125.136 122.820 -0.084 0.000 2.929 320 A HA 0.098 4.415 4.320 -0.006 0.000 0.279 320 A C 1.345 178.903 177.584 -0.045 0.000 1.418 320 A CA -0.295 51.705 52.037 -0.061 0.000 1.035 320 A CB -0.249 18.711 19.000 -0.068 0.000 1.047 320 A HN 0.675 nan 8.150 nan 0.000 0.609 321 Q N 0.001 119.779 119.800 -0.038 0.000 2.472 321 Q HA -0.070 4.266 4.340 -0.006 0.000 0.208 321 Q C -0.384 175.604 176.000 -0.020 0.000 0.958 321 Q CA 0.553 56.340 55.803 -0.025 0.000 0.932 321 Q CB 0.221 28.948 28.738 -0.019 0.000 1.007 321 Q HN 0.561 nan 8.270 nan 0.000 0.508 322 D N -0.869 119.518 120.400 -0.022 0.000 2.460 322 D HA 0.229 4.866 4.640 -0.006 0.000 0.232 322 D C -0.061 176.227 176.300 -0.019 0.000 1.079 322 D CA -0.198 53.792 54.000 -0.017 0.000 0.864 322 D CB 1.336 42.127 40.800 -0.014 0.000 1.048 322 D HN 0.177 nan 8.370 nan 0.000 0.523 323 A N 2.707 125.517 122.820 -0.017 0.000 2.272 323 A HA -0.123 4.194 4.320 -0.006 0.000 0.213 323 A C 1.935 179.511 177.584 -0.015 0.000 1.183 323 A CA 1.497 53.524 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 0.539 nan 8.150 nan 0.000 0.484 324 S N -0.169 115.524 115.700 -0.013 0.000 2.377 324 S HA 0.111 4.578 4.470 -0.006 0.000 0.223 324 S C 2.034 176.628 174.600 -0.011 0.000 1.030 324 S CA 0.832 59.026 58.200 -0.009 0.000 0.970 324 S CB -0.664 62.532 63.200 -0.007 0.000 0.830 324 S HN 0.873 nan 8.310 nan 0.000 0.473 325 A N 1.286 124.097 122.820 -0.016 0.000 2.131 325 A HA 0.072 4.388 4.320 -0.006 0.000 0.220 325 A C 2.040 179.608 177.584 -0.026 0.000 1.158 325 A CA 1.527 53.551 52.037 -0.021 0.000 0.665 325 A CB -0.826 18.156 19.000 -0.030 0.000 0.795 325 A HN 0.496 nan 8.150 nan 0.000 0.460 326 M N -0.732 118.854 119.600 -0.024 0.000 2.632 326 M HA 0.001 4.477 4.480 -0.006 0.000 0.256 326 M C 1.696 177.989 176.300 -0.011 0.000 1.080 326 M CA 0.733 56.020 55.300 -0.023 0.000 1.084 326 M CB -0.489 32.099 32.600 -0.020 0.000 1.439 326 M HN 0.205 nan 8.290 nan 0.000 0.509 327 V N -0.533 119.377 119.914 -0.006 0.000 2.667 327 V HA -0.197 3.920 4.120 -0.006 0.000 0.252 327 V C 1.894 177.995 176.094 0.010 0.000 1.065 327 V CA 1.545 63.846 62.300 0.002 0.000 1.083 327 V CB -0.210 31.615 31.823 0.003 0.000 0.692 327 V HN 0.556 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 4.366 4.340 -0.006 0.000 0.207 328 L C 2.643 179.538 176.870 0.043 0.000 1.086 328 L CA 1.409 56.262 54.840 0.022 0.000 0.760 328 L CB -1.208 40.855 42.059 0.006 0.000 0.910 328 L HN 0.460 nan 8.230 nan 0.000 0.437 329 G N -0.200 108.610 108.800 0.016 0.000 2.479 329 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.220 329 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.220 329 G C 1.658 176.598 174.900 0.067 0.000 1.115 329 G CA 1.329 46.448 45.100 0.033 0.000 0.757 329 G HN 0.464 nan 8.290 nan 0.000 0.560 330 T N -2.140 112.440 114.554 0.043 0.000 3.081 330 T HA 0.165 4.511 4.350 -0.006 0.000 0.255 330 T C 1.528 176.248 174.700 0.034 0.000 1.113 330 T CA 0.965 63.084 62.100 0.032 0.000 1.082 330 T CB 0.071 68.948 68.868 0.016 0.000 0.939 330 T HN 0.408 nan 8.240 nan 0.000 0.506 331 E N -0.206 120.027 120.200 0.055 0.000 2.548 331 E HA 0.286 4.632 4.350 -0.006 0.000 0.206 331 E C -0.862 175.778 176.600 0.067 0.000 1.005 331 E CA -0.507 55.918 56.400 0.041 0.000 0.951 331 E CB 0.369 30.090 29.700 0.035 0.000 1.035 331 E HN 0.510 nan 8.360 nan 0.000 0.470 332 F N 2.817 122.728 119.950 -0.065 0.000 2.361 332 F HA 0.216 4.739 4.527 -0.006 0.000 0.364 332 F C -0.100 175.641 175.800 -0.099 0.000 1.120 332 F CA -0.942 57.001 58.000 -0.096 0.000 1.102 332 F CB 0.728 39.665 39.000 -0.105 0.000 1.183 332 F HN -0.225 nan 8.300 nan 0.000 0.476 333 Q N 6.865 126.297 119.800 -0.614 0.000 2.296 333 Q HA 0.263 4.600 4.340 -0.006 0.000 0.263 333 Q C -0.170 175.461 176.000 -0.614 0.000 1.026 333 Q CA 0.012 55.531 55.803 -0.473 0.000 0.912 333 Q CB 1.322 29.841 28.738 -0.365 0.000 1.198 333 Q HN 0.742 nan 8.270 nan 0.000 0.407 334 L N 1.851 122.909 121.223 -0.275 0.000 2.475 334 L HA 0.245 4.581 4.340 -0.006 0.000 0.253 334 L C 0.588 177.368 176.870 -0.151 0.000 1.198 334 L CA -0.210 54.544 54.840 -0.143 0.000 0.814 334 L CB 0.445 42.498 42.059 -0.011 0.000 1.134 334 L HN 0.472 nan 8.230 nan 0.000 0.478 335 Q N 0.269 120.019 119.800 -0.083 0.000 2.421 335 Q HA 0.369 4.705 4.340 -0.006 0.000 0.280 335 Q C -2.498 173.470 176.000 -0.052 0.000 1.085 335 Q CA -2.009 53.751 55.803 -0.072 0.000 0.807 335 Q CB 2.309 31.015 28.738 -0.052 0.000 1.405 335 Q HN 0.286 nan 8.270 nan 0.000 0.419 336 P HA -0.135 nan 4.420 nan 0.000 0.257 336 P C -1.280 175.995 177.300 -0.041 0.000 1.162 336 P CA 1.163 64.142 63.100 -0.202 0.000 0.762 336 P CB -0.030 31.581 31.700 -0.149 0.000 0.753 337 Y N -0.247 120.061 120.300 0.015 0.000 4.838 337 Y HA -0.213 4.334 4.550 -0.005 0.000 0.247 337 Y C 0.592 176.635 175.900 0.239 0.000 1.009 337 Y CA 0.288 58.501 58.100 0.188 0.000 2.046 337 Y CB -2.713 35.873 38.460 0.211 0.000 1.549 337 Y HN 0.358 nan 8.280 nan 0.000 0.651 338 D N 0.865 121.403 120.400 0.229 0.000 2.362 338 D HA 0.518 5.154 4.640 -0.006 0.000 0.242 338 D C 0.603 177.103 176.300 0.332 0.000 1.132 338 D CA 0.192 54.341 54.000 0.248 0.000 0.907 338 D CB 0.724 41.627 40.800 0.172 0.000 1.195 338 D HN 0.209 nan 8.370 nan 0.000 0.429 339 I N 1.105 121.869 120.570 0.324 0.000 2.406 339 I HA 0.232 4.398 4.170 -0.006 0.000 0.290 339 I C -0.468 175.823 176.117 0.290 0.000 0.999 339 I CA -0.994 60.508 61.300 0.336 0.000 1.124 339 I CB 1.895 40.065 38.000 0.283 0.000 1.289 339 I HN -0.112 nan 8.210 nan 0.000 0.441 340 V N 6.939 127.015 119.914 0.270 0.000 2.370 340 V HA 0.316 4.433 4.120 -0.006 0.000 0.279 340 V C -1.045 175.224 176.094 0.292 0.000 1.029 340 V CA -0.474 61.970 62.300 0.240 0.000 0.870 340 V CB 1.472 33.389 31.823 0.156 0.000 0.984 340 V HN 0.505 nan 8.190 nan 0.000 0.451 341 Y N 4.584 124.996 120.300 0.186 0.000 2.442 341 Y HA 0.727 5.275 4.550 -0.004 0.000 0.344 341 Y C -0.709 175.333 175.900 0.236 0.000 0.976 341 Y CA -0.729 57.486 58.100 0.192 0.000 1.040 341 Y CB 2.100 40.667 38.460 0.180 0.000 1.228 341 Y HN 0.376 nan 8.280 nan 0.000 0.451 342 V N 4.614 124.205 119.914 -0.539 0.000 2.604 342 V HA 0.493 4.609 4.120 -0.006 0.000 0.305 342 V C -0.209 175.592 176.094 -0.488 0.000 1.043 342 V CA -0.725 61.390 62.300 -0.309 0.000 0.888 342 V CB 1.774 33.484 31.823 -0.188 0.000 0.995 342 V HN 0.872 nan 8.190 nan 0.000 0.429 343 T N 0.416 114.931 114.554 -0.064 0.000 2.934 343 T HA 0.501 4.847 4.350 -0.006 0.000 0.283 343 T C 0.069 174.782 174.700 0.023 0.000 1.005 343 T CA -0.511 61.626 62.100 0.062 0.000 1.041 343 T CB 1.337 70.377 68.868 0.288 0.000 1.042 343 T HN 0.588 nan 8.240 nan 0.000 0.505 344 T N 2.226 116.807 114.554 0.046 0.000 2.889 344 T HA 0.597 4.944 4.350 -0.006 0.000 0.291 344 T C 0.794 175.518 174.700 0.040 0.000 0.995 344 T CA -0.463 61.654 62.100 0.029 0.000 1.092 344 T CB 0.883 69.771 68.868 0.034 0.000 0.954 344 T HN 0.993 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 4.316 4.320 -0.006 0.000 0.244 345 A CA 0.000 52.052 52.037 0.024 0.000 0.836 345 A CB 0.000 19.009 19.000 0.014 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486