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_C 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 38.002 38.000 0.003 0.000 1.214 25 P HA 0.665 nan 4.420 nan 0.000 0.275 25 P C 0.353 177.655 177.300 0.004 0.000 1.266 25 P CA 0.539 63.641 63.100 0.003 0.000 0.793 25 P CB 0.369 32.072 31.700 0.004 0.000 1.074 26 G N -0.328 108.474 108.800 0.004 0.000 2.645 26 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.239 26 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.239 26 G C -0.608 174.294 174.900 0.004 0.000 1.331 26 G CA -0.234 44.868 45.100 0.005 0.000 0.890 26 G HN 0.717 nan 8.290 nan 0.000 0.572 27 Q N -0.890 118.912 119.800 0.004 0.000 2.633 27 Q HA 0.714 5.054 4.340 -0.000 0.000 0.208 27 Q C 0.333 176.335 176.000 0.003 0.000 1.010 27 Q CA -0.455 55.350 55.803 0.004 0.000 0.982 27 Q CB 1.789 30.529 28.738 0.004 0.000 1.334 27 Q HN 1.907 nan 8.270 nan 0.000 0.508 28 G N -0.014 108.788 108.800 0.003 0.000 2.429 28 G HA2 0.443 4.403 3.960 -0.000 0.000 0.300 28 G HA3 0.443 4.403 3.960 -0.000 0.000 0.300 28 G C -2.271 172.630 174.900 0.001 0.000 1.598 28 G CA -0.653 44.448 45.100 0.002 0.000 0.863 28 G HN 0.356 nan 8.290 nan 0.000 0.614 29 L N 1.796 123.020 121.223 0.001 0.000 2.470 29 L HA 0.675 5.015 4.340 -0.000 0.000 0.268 29 L C -1.228 175.641 176.870 -0.001 0.000 0.964 29 L CA -0.923 53.917 54.840 0.000 0.000 0.839 29 L CB 2.268 44.327 42.059 0.000 0.000 1.276 29 L HN 0.956 nan 8.230 nan 0.000 0.403 30 N N 0.861 119.560 118.700 -0.001 0.000 2.972 30 N HA 0.501 5.241 4.740 -0.000 0.000 0.262 30 N C -1.394 174.115 175.510 -0.002 0.000 1.478 30 N CA -0.664 52.385 53.050 -0.002 0.000 0.841 30 N CB 1.732 40.217 38.487 -0.003 0.000 1.512 30 N HN 0.239 nan 8.380 nan 0.000 0.548 31 S N -0.883 114.816 115.700 -0.003 0.000 2.130 31 S HA 0.454 4.924 4.470 -0.000 0.000 0.165 31 S C -0.729 173.869 174.600 -0.003 0.000 1.677 31 S CA -0.541 57.658 58.200 -0.002 0.000 1.227 31 S CB -0.239 62.960 63.200 -0.002 0.000 1.115 31 S HN 0.441 nan 8.310 nan 0.000 0.452 32 L N 1.497 122.718 121.223 -0.003 0.000 3.016 32 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 32 L C 1.094 177.962 176.870 -0.003 0.000 1.182 32 L CA 0.543 55.381 54.840 -0.004 0.000 0.997 32 L CB -0.038 42.019 42.059 -0.004 0.000 1.354 32 L HN 0.594 nan 8.230 nan 0.000 0.569 33 R N -1.858 118.640 120.500 -0.002 0.000 2.494 33 R HA 0.205 4.545 4.340 -0.000 0.000 0.400 33 R C 0.467 176.766 176.300 -0.002 0.000 0.856 33 R CA -0.108 55.991 56.100 -0.002 0.000 1.112 33 R CB 0.819 31.118 30.300 -0.002 0.000 1.697 33 R HN 0.026 nan 8.270 nan 0.000 0.544 34 K N 0.671 121.070 120.400 -0.002 0.000 2.842 34 K HA 0.255 4.575 4.320 -0.000 0.000 0.310 34 K C -0.187 176.412 176.600 -0.001 0.000 0.992 34 K CA -0.584 55.703 56.287 -0.001 0.000 1.207 34 K CB 0.257 32.756 32.500 -0.001 0.000 1.478 34 K HN -0.198 nan 8.250 nan 0.000 0.601 35 N N 0.370 119.070 118.700 -0.001 0.000 2.746 35 N HA 0.149 4.889 4.740 -0.000 0.000 0.250 35 N C -1.729 173.782 175.510 0.000 0.000 1.146 35 N CA -0.226 52.824 53.050 -0.001 0.000 0.828 35 N CB 0.887 39.374 38.487 -0.001 0.000 1.158 35 N HN 0.120 nan 8.380 nan 0.000 0.519 36 V N 3.402 123.316 119.914 0.000 0.000 2.287 36 V HA 0.082 4.202 4.120 -0.000 0.000 0.246 36 V C 0.355 176.451 176.094 0.004 0.000 1.165 36 V CA -0.567 61.735 62.300 0.002 0.000 1.088 36 V CB 0.209 32.033 31.823 0.002 0.000 1.242 36 V HN 0.328 nan 8.190 nan 0.000 0.497 37 V N 5.333 125.249 119.914 0.004 0.000 2.441 37 V HA -0.017 4.102 4.120 -0.000 0.000 0.279 37 V C 1.138 177.237 176.094 0.008 0.000 0.990 37 V CA 0.323 62.626 62.300 0.004 0.000 1.116 37 V CB -0.406 31.419 31.823 0.003 0.000 0.977 37 V HN 0.774 nan 8.190 nan 0.000 0.470 38 E N 4.103 124.308 120.200 0.008 0.000 2.425 38 E HA 0.402 4.752 4.350 -0.000 0.000 0.258 38 E C -0.427 176.181 176.600 0.013 0.000 1.151 38 E CA 0.043 56.450 56.400 0.012 0.000 0.958 38 E CB 0.996 30.701 29.700 0.008 0.000 0.968 38 E HN 0.483 nan 8.360 nan 0.000 0.451 39 L N 0.837 122.072 121.223 0.020 0.000 2.568 39 L HA 0.207 4.547 4.340 -0.000 0.000 0.257 39 L C -1.920 174.963 176.870 0.021 0.000 1.024 39 L CA -1.789 53.061 54.840 0.017 0.000 0.854 39 L CB 1.928 43.998 42.059 0.017 0.000 1.460 39 L HN 0.258 nan 8.230 nan 0.000 0.409 40 P HA -0.163 nan 4.420 nan 0.000 0.218 40 P C -0.231 177.086 177.300 0.028 0.000 1.146 40 P CA 1.414 64.523 63.100 0.015 0.000 0.820 40 P CB 0.008 31.712 31.700 0.006 0.000 0.778 41 D N -3.182 117.244 120.400 0.044 0.000 2.997 41 D HA 0.124 4.764 4.640 -0.000 0.000 0.362 41 D C 0.353 176.755 176.300 0.170 0.000 1.298 41 D CA -0.223 53.829 54.000 0.087 0.000 0.756 41 D CB -0.286 40.554 40.800 0.067 0.000 1.216 41 D HN -0.154 nan 8.370 nan 0.000 0.496 42 S N 0.549 116.323 115.700 0.124 0.000 2.406 42 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 42 S C 0.702 175.367 174.600 0.109 0.000 1.020 42 S CA 1.181 59.466 58.200 0.143 0.000 0.965 42 S CB -0.062 63.176 63.200 0.064 0.000 0.798 42 S HN 0.539 nan 8.310 nan 0.000 0.488 43 D N 0.902 121.325 120.400 0.039 0.000 2.706 43 D HA 0.111 4.750 4.640 -0.000 0.000 0.236 43 D C -0.020 176.227 176.300 -0.088 0.000 1.231 43 D CA -0.723 53.230 54.000 -0.079 0.000 0.828 43 D CB -1.328 39.440 40.800 -0.055 0.000 1.015 43 D HN 0.541 nan 8.370 nan 0.000 0.484 44 Y N -1.045 119.244 120.300 -0.019 0.000 2.805 44 Y HA 0.158 4.707 4.550 -0.000 0.000 0.331 44 Y C 0.361 176.248 175.900 -0.022 0.000 1.241 44 Y CA -0.989 57.100 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 -0.147 nan 8.280 nan 0.000 0.559 45 D N 5.625 126.037 120.400 0.020 0.000 2.416 45 D HA -0.028 4.612 4.640 -0.000 0.000 0.240 45 D C 0.855 177.184 176.300 0.047 0.000 1.250 45 D CA -0.076 53.905 54.000 -0.032 0.000 0.967 45 D CB 0.556 41.346 40.800 -0.016 0.000 1.059 45 D HN 0.814 nan 8.370 nan 0.000 0.512 46 L N 4.192 125.435 121.223 0.034 0.000 2.034 46 L HA -0.243 4.097 4.340 -0.000 0.000 0.217 46 L C 1.373 178.277 176.870 0.057 0.000 1.077 46 L CA 1.974 56.895 54.840 0.135 0.000 0.769 46 L CB -0.301 41.805 42.059 0.078 0.000 0.890 46 L HN 0.341 nan 8.230 nan 0.000 0.435 47 D N -0.804 119.600 120.400 0.006 0.000 2.310 47 D HA -0.134 4.506 4.640 -0.000 0.000 0.212 47 D C 1.784 178.083 176.300 -0.001 0.000 0.965 47 D CA 0.659 54.654 54.000 -0.009 0.000 0.879 47 D CB -0.061 40.724 40.800 -0.026 0.000 0.921 47 D HN 0.377 nan 8.370 nan 0.000 0.510 48 K N 0.153 120.560 120.400 0.013 0.000 2.400 48 K HA 0.160 4.480 4.320 -0.000 0.000 0.194 48 K C 1.573 178.185 176.600 0.020 0.000 1.033 48 K CA 0.040 56.334 56.287 0.012 0.000 1.021 48 K CB 0.559 33.068 32.500 0.015 0.000 0.808 48 K HN 0.253 nan 8.250 nan 0.000 0.505 49 L N 1.019 122.262 121.223 0.033 0.000 2.769 49 L HA 0.159 4.498 4.340 -0.000 0.000 0.240 49 L C 0.320 177.203 176.870 0.022 0.000 1.163 49 L CA -0.312 54.546 54.840 0.031 0.000 0.962 49 L CB 0.684 42.770 42.059 0.045 0.000 1.258 49 L HN -0.211 nan 8.230 nan 0.000 0.513 50 V N -3.685 116.239 119.914 0.016 0.000 3.040 50 V HA 0.639 4.758 4.120 -0.000 0.000 0.312 50 V C -1.024 175.073 176.094 0.005 0.000 1.115 50 V CA -0.758 61.551 62.300 0.015 0.000 0.998 50 V CB 2.356 34.184 31.823 0.009 0.000 1.042 50 V HN 0.036 nan 8.190 nan 0.000 0.433 51 N N 1.494 120.207 118.700 0.022 0.000 2.361 51 N HA 0.751 5.491 4.740 -0.000 0.000 0.302 51 N C -0.994 174.511 175.510 -0.008 0.000 1.074 51 N CA -0.352 52.694 53.050 -0.006 0.000 0.850 51 N CB 2.042 40.578 38.487 0.082 0.000 1.228 51 N HN 0.704 nan 8.380 nan 0.000 0.491 52 V N 2.174 122.016 119.914 -0.120 0.000 2.555 52 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 52 V C -1.060 174.923 176.094 -0.185 0.000 1.038 52 V CA -0.664 61.602 62.300 -0.057 0.000 0.887 52 V CB 0.918 32.734 31.823 -0.012 0.000 0.991 52 V HN 0.533 nan 8.190 nan 0.000 0.434 53 Y N 3.967 124.180 120.300 -0.145 0.000 2.425 53 Y HA 0.520 5.069 4.550 -0.000 0.000 0.344 53 Y C -2.451 173.462 175.900 0.022 0.000 0.969 53 Y CA -2.793 55.273 58.100 -0.056 0.000 1.052 53 Y CB 2.479 40.906 38.460 -0.054 0.000 1.215 53 Y HN 0.446 nan 8.280 nan 0.000 0.451 54 P HA 0.110 nan 4.420 nan 0.000 0.282 54 P C -0.402 176.984 177.300 0.143 0.000 1.262 54 P CA -0.371 62.795 63.100 0.111 0.000 0.773 54 P CB 0.681 32.422 31.700 0.067 0.000 0.879 55 M N 3.900 123.551 119.600 0.084 0.000 2.982 55 M HA 0.046 4.526 4.480 -0.000 0.000 0.293 55 M C -0.053 176.278 176.300 0.052 0.000 1.611 55 M CA 0.377 55.709 55.300 0.055 0.000 1.576 55 M CB -0.862 31.692 32.600 -0.076 0.000 1.555 55 M HN 0.360 nan 8.290 nan 0.000 0.485 56 T N 1.645 116.255 114.554 0.093 0.000 2.929 56 T HA 0.512 4.862 4.350 -0.000 0.000 0.284 56 T C -2.138 172.604 174.700 0.070 0.000 1.014 56 T CA -1.911 60.232 62.100 0.072 0.000 1.051 56 T CB 1.326 70.243 68.868 0.081 0.000 1.028 56 T HN 0.304 nan 8.240 nan 0.000 0.485 57 P HA 0.032 nan 4.420 nan 0.000 0.219 57 P C 1.621 178.952 177.300 0.051 0.000 1.146 57 P CA 1.039 64.166 63.100 0.045 0.000 0.808 57 P CB -0.244 31.476 31.700 0.033 0.000 0.779 58 G N -0.556 108.279 108.800 0.058 0.000 2.453 58 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.215 58 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.215 58 G C 1.379 176.325 174.900 0.077 0.000 1.147 58 G CA 0.141 45.277 45.100 0.060 0.000 0.802 58 G HN 0.215 nan 8.290 nan 0.000 0.535 59 L N 0.894 122.179 121.223 0.103 0.000 2.046 59 L HA 0.006 4.345 4.340 -0.000 0.000 0.208 59 L C 2.500 179.431 176.870 0.102 0.000 1.077 59 L CA 1.295 56.213 54.840 0.131 0.000 0.747 59 L CB -0.252 41.920 42.059 0.188 0.000 0.896 59 L HN 0.058 nan 8.230 nan 0.000 0.432 60 I N -0.198 120.428 120.570 0.094 0.000 2.142 60 I HA -0.273 3.896 4.170 -0.000 0.000 0.240 60 I C 2.205 178.344 176.117 0.036 0.000 1.078 60 I CA 1.318 62.662 61.300 0.074 0.000 1.343 60 I CB -1.701 36.343 38.000 0.074 0.000 1.046 60 I HN 0.283 nan 8.210 nan 0.000 0.405 61 D N 0.371 120.793 120.400 0.036 0.000 2.190 61 D HA -0.242 4.398 4.640 -0.000 0.000 0.200 61 D C 2.182 178.493 176.300 0.018 0.000 0.992 61 D CA 1.108 55.122 54.000 0.023 0.000 0.854 61 D CB -0.125 40.691 40.800 0.027 0.000 0.936 61 D HN 0.498 nan 8.370 nan 0.000 0.462 62 Q N -0.206 119.611 119.800 0.029 0.000 2.020 62 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 62 Q C 2.333 178.334 176.000 0.002 0.000 0.974 62 Q CA 0.604 56.422 55.803 0.026 0.000 0.829 62 Q CB 0.015 28.783 28.738 0.051 0.000 0.894 62 Q HN 0.250 nan 8.270 nan 0.000 0.433 63 L N 0.518 121.734 121.223 -0.012 0.000 2.217 63 L HA -0.013 4.326 4.340 -0.000 0.000 0.211 63 L C 1.262 178.080 176.870 -0.086 0.000 1.107 63 L CA 0.150 54.950 54.840 -0.067 0.000 0.783 63 L CB -0.182 41.806 42.059 -0.120 0.000 0.919 63 L HN 0.141 nan 8.230 nan 0.000 0.442 64 R N 1.681 122.146 120.500 -0.057 0.000 2.485 64 R HA -0.027 4.313 4.340 -0.000 0.000 0.304 64 R C -2.132 174.138 176.300 -0.051 0.000 0.934 64 R CA -1.105 54.962 56.100 -0.056 0.000 1.102 64 R CB 0.161 30.445 30.300 -0.026 0.000 0.906 64 R HN -0.054 nan 8.270 nan 0.000 0.407 65 P HA 0.025 nan 4.420 nan 0.000 0.272 65 P C -0.876 176.408 177.300 -0.027 0.000 1.223 65 P CA -0.313 62.757 63.100 -0.050 0.000 0.784 65 P CB 0.638 32.302 31.700 -0.061 0.000 0.923 66 E N 2.511 122.700 120.200 -0.020 0.000 2.442 66 E HA 0.108 4.458 4.350 -0.000 0.000 0.262 66 E C -1.959 174.638 176.600 -0.005 0.000 1.004 66 E CA -1.024 55.369 56.400 -0.011 0.000 0.928 66 E CB -0.644 29.050 29.700 -0.010 0.000 0.937 66 E HN 0.305 nan 8.360 nan 0.000 0.446 67 P HA 0.087 nan 4.420 nan 0.000 0.276 67 P C -1.268 176.027 177.300 -0.009 0.000 1.230 67 P CA -0.326 62.774 63.100 -0.000 0.000 0.776 67 P CB 0.801 32.498 31.700 -0.004 0.000 0.888 68 V N 4.781 124.689 119.914 -0.011 0.000 2.368 68 V HA 0.225 4.345 4.120 -0.000 0.000 0.266 68 V C 0.761 176.813 176.094 -0.069 0.000 1.045 68 V CA -0.442 61.828 62.300 -0.050 0.000 0.899 68 V CB -0.139 31.630 31.823 -0.090 0.000 1.006 68 V HN 0.436 nan 8.190 nan 0.000 0.470 69 I N 2.233 122.767 120.570 -0.061 0.000 2.664 69 I HA 0.893 5.063 4.170 -0.000 0.000 0.308 69 I C 0.585 176.657 176.117 -0.074 0.000 0.984 69 I CA -0.741 60.523 61.300 -0.059 0.000 1.213 69 I CB 1.434 39.409 38.000 -0.041 0.000 1.379 69 I HN 0.536 nan 8.210 nan 0.000 0.501 70 A N 4.677 127.455 122.820 -0.070 0.000 2.462 70 A HA 0.509 4.828 4.320 -0.000 0.000 0.243 70 A C 0.082 177.630 177.584 -0.059 0.000 1.076 70 A CA -0.155 51.840 52.037 -0.071 0.000 0.773 70 A CB 0.130 19.094 19.000 -0.060 0.000 1.010 70 A HN 0.856 nan 8.150 nan 0.000 0.493 71 R N 1.339 121.801 120.500 -0.063 0.000 2.698 71 R HA 0.475 4.815 4.340 -0.000 0.000 0.275 71 R C -0.819 175.447 176.300 -0.056 0.000 1.001 71 R CA -0.619 55.448 56.100 -0.055 0.000 0.896 71 R CB 2.317 32.584 30.300 -0.055 0.000 1.218 71 R HN 0.725 nan 8.270 nan 0.000 0.462 72 S N 1.061 116.732 115.700 -0.048 0.000 2.652 72 S HA 0.229 4.699 4.470 -0.000 0.000 0.270 72 S C -0.074 174.494 174.600 -0.053 0.000 1.243 72 S CA -0.543 57.629 58.200 -0.048 0.000 0.999 72 S CB 0.650 63.828 63.200 -0.037 0.000 0.973 72 S HN 0.459 nan 8.310 nan 0.000 0.544 73 N N 1.475 120.141 118.700 -0.057 0.000 2.851 73 N HA 0.353 5.092 4.740 -0.000 0.000 0.248 73 N C -2.451 173.032 175.510 -0.045 0.000 1.221 73 N CA -2.093 50.919 53.050 -0.063 0.000 0.847 73 N CB 1.160 39.590 38.487 -0.095 0.000 1.150 73 N HN 0.144 nan 8.380 nan 0.000 0.507 74 P HA 0.016 nan 4.420 nan 0.000 0.225 74 P C 0.977 178.271 177.300 -0.010 0.000 1.156 74 P CA 0.805 63.894 63.100 -0.019 0.000 0.787 74 P CB 0.779 32.470 31.700 -0.015 0.000 0.802 75 Q N -0.350 119.443 119.800 -0.011 0.000 1.967 75 Q HA -0.140 4.199 4.340 -0.000 0.000 0.202 75 Q C 2.028 178.032 176.000 0.006 0.000 0.985 75 Q CA 1.228 57.033 55.803 0.003 0.000 0.839 75 Q CB -1.560 27.181 28.738 0.005 0.000 0.906 75 Q HN 0.097 nan 8.270 nan 0.000 0.423 76 L N 1.238 122.452 121.223 -0.015 0.000 2.021 76 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 76 L C 1.269 178.134 176.870 -0.008 0.000 1.074 76 L CA 2.087 56.916 54.840 -0.018 0.000 0.760 76 L CB -1.061 40.960 42.059 -0.063 0.000 0.889 76 L HN 0.261 nan 8.230 nan 0.000 0.433 77 D N -0.557 119.832 120.400 -0.017 0.000 2.182 77 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 77 D C 1.895 178.199 176.300 0.006 0.000 0.986 77 D CA 1.037 55.029 54.000 -0.013 0.000 0.847 77 D CB -0.174 40.615 40.800 -0.018 0.000 0.942 77 D HN 0.448 nan 8.370 nan 0.000 0.467 78 N N 0.231 118.939 118.700 0.015 0.000 2.135 78 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 78 N C 1.867 177.406 175.510 0.048 0.000 1.027 78 N CA 0.202 53.269 53.050 0.028 0.000 0.849 78 N CB -0.403 38.100 38.487 0.026 0.000 1.002 78 N HN 0.070 nan 8.380 nan 0.000 0.425 79 L N 1.589 122.847 121.223 0.059 0.000 1.997 79 L HA -0.138 4.202 4.340 -0.000 0.000 0.216 79 L C 2.237 179.178 176.870 0.118 0.000 1.074 79 L CA 1.293 56.191 54.840 0.095 0.000 0.763 79 L CB -1.126 40.995 42.059 0.104 0.000 0.890 79 L HN 0.201 nan 8.230 nan 0.000 0.434 80 L N -1.262 120.007 121.223 0.076 0.000 2.187 80 L HA -0.258 4.081 4.340 -0.000 0.000 0.213 80 L C 2.522 179.442 176.870 0.084 0.000 1.100 80 L CA 1.178 56.055 54.840 0.062 0.000 0.765 80 L CB -0.496 41.556 42.059 -0.011 0.000 0.904 80 L HN 0.288 nan 8.230 nan 0.000 0.437 81 K N 0.095 120.534 120.400 0.065 0.000 2.103 81 K HA -0.101 4.218 4.320 -0.000 0.000 0.204 81 K C 1.944 178.589 176.600 0.076 0.000 1.052 81 K CA 1.427 57.748 56.287 0.055 0.000 0.945 81 K CB 0.114 32.635 32.500 0.035 0.000 0.722 81 K HN 0.303 nan 8.250 nan 0.000 0.443 82 S N -0.729 115.023 115.700 0.087 0.000 2.597 82 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 82 S C 0.185 174.844 174.600 0.099 0.000 0.955 82 S CA -0.759 57.487 58.200 0.078 0.000 0.933 82 S CB -0.429 62.804 63.200 0.054 0.000 0.788 82 S HN 0.256 nan 8.310 nan 0.000 0.488 83 Y N 2.601 122.916 120.300 0.026 0.000 2.805 83 Y HA 0.228 4.778 4.550 -0.000 0.000 0.337 83 Y C 0.418 176.348 175.900 0.050 0.000 1.252 83 Y CA 0.719 58.837 58.100 0.030 0.000 1.515 83 Y CB 0.299 38.762 38.460 0.006 0.000 1.305 83 Y HN 0.424 nan 8.280 nan 0.000 0.600 84 E N 4.221 124.039 120.200 -0.636 0.000 2.363 84 E HA 0.157 4.507 4.350 -0.000 0.000 0.281 84 E C -2.246 174.125 176.600 -0.381 0.000 0.953 84 E CA -0.896 55.331 56.400 -0.288 0.000 0.778 84 E CB 1.150 30.780 29.700 -0.116 0.000 1.220 84 E HN 0.591 nan 8.360 nan 0.000 0.431 85 Y N 3.562 123.776 120.300 -0.143 0.000 2.328 85 Y HA 0.462 5.012 4.550 -0.000 0.000 0.337 85 Y C -0.767 175.142 175.900 0.014 0.000 1.008 85 Y CA -0.481 57.603 58.100 -0.027 0.000 1.129 85 Y CB 0.791 39.356 38.460 0.174 0.000 1.185 85 Y HN 0.356 nan 8.280 nan 0.000 0.476 86 R N 7.546 127.651 120.500 -0.657 0.000 2.343 86 R HA 0.412 4.751 4.340 -0.000 0.000 0.320 86 R C -0.858 175.025 176.300 -0.694 0.000 0.956 86 R CA -0.919 54.900 56.100 -0.468 0.000 0.836 86 R CB 1.512 31.654 30.300 -0.264 0.000 1.151 86 R HN 0.749 nan 8.270 nan 0.000 0.450 87 I N 2.214 122.600 120.570 -0.307 0.000 2.741 87 I HA -0.015 4.154 4.170 -0.000 0.000 0.288 87 I C 1.142 177.184 176.117 -0.124 0.000 1.192 87 I CA 0.606 61.840 61.300 -0.111 0.000 1.426 87 I CB 0.307 38.319 38.000 0.021 0.000 1.367 87 I HN 0.658 nan 8.210 nan 0.000 0.563 88 G N 5.122 113.883 108.800 -0.064 0.000 2.454 88 G HA2 0.536 4.495 3.960 -0.000 0.000 0.329 88 G HA3 0.536 4.495 3.960 -0.000 0.000 0.329 88 G C -0.539 174.352 174.900 -0.015 0.000 1.177 88 G CA -0.649 44.415 45.100 -0.060 0.000 0.951 88 G HN 0.366 nan 8.290 nan 0.000 0.485 89 V N 0.762 120.664 119.914 -0.019 0.000 2.788 89 V HA 0.375 4.495 4.120 -0.000 0.000 0.307 89 V C 1.666 177.755 176.094 -0.009 0.000 1.069 89 V CA 2.188 64.489 62.300 0.002 0.000 1.173 89 V CB 0.728 32.558 31.823 0.011 0.000 0.925 89 V HN 1.887 nan 8.190 nan 0.000 0.492 90 G N 3.518 112.308 108.800 -0.018 0.000 2.238 90 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 90 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 90 G C -0.065 174.724 174.900 -0.184 0.000 0.996 90 G CA 0.010 45.056 45.100 -0.090 0.000 0.632 90 G HN 0.669 nan 8.290 nan 0.000 0.503 91 D N 0.308 120.643 120.400 -0.109 0.000 2.362 91 D HA 0.511 5.151 4.640 -0.000 0.000 0.242 91 D C 0.485 176.665 176.300 -0.200 0.000 1.132 91 D CA 0.111 54.025 54.000 -0.143 0.000 0.907 91 D CB 1.746 42.512 40.800 -0.057 0.000 1.195 91 D HN 0.231 nan 8.370 nan 0.000 0.429 92 V N 2.506 122.271 119.914 -0.248 0.000 2.459 92 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 92 V C -0.227 175.793 176.094 -0.122 0.000 1.029 92 V CA -0.862 61.335 62.300 -0.173 0.000 0.874 92 V CB 1.469 33.171 31.823 -0.202 0.000 0.985 92 V HN 0.281 nan 8.190 nan 0.000 0.438 93 L N 4.640 125.846 121.223 -0.027 0.000 2.325 93 L HA 0.551 4.891 4.340 -0.000 0.000 0.279 93 L C -0.058 176.810 176.870 -0.002 0.000 1.054 93 L CA -0.136 54.685 54.840 -0.032 0.000 0.804 93 L CB 1.422 43.487 42.059 0.009 0.000 1.200 93 L HN 0.658 nan 8.230 nan 0.000 0.436 94 M N 3.652 123.234 119.600 -0.029 0.000 2.080 94 M HA 0.460 4.940 4.480 -0.000 0.000 0.350 94 M C -1.352 174.945 176.300 -0.004 0.000 1.173 94 M CA -0.547 54.747 55.300 -0.011 0.000 1.052 94 M CB 0.821 33.401 32.600 -0.034 0.000 1.577 94 M HN 0.265 nan 8.290 nan 0.000 0.455 95 V N 4.784 124.718 119.914 0.033 0.000 2.334 95 V HA 0.366 4.486 4.120 -0.000 0.000 0.281 95 V C -0.143 175.944 176.094 -0.011 0.000 1.016 95 V CA -0.574 61.735 62.300 0.015 0.000 0.832 95 V CB 1.321 33.178 31.823 0.056 0.000 0.999 95 V HN 0.836 nan 8.190 nan 0.000 0.439 96 T N 4.626 119.117 114.554 -0.106 0.000 2.767 96 T HA 0.548 4.897 4.350 -0.000 0.000 0.284 96 T C -0.165 174.379 174.700 -0.260 0.000 0.973 96 T CA -0.365 61.562 62.100 -0.288 0.000 0.996 96 T CB 1.507 70.009 68.868 -0.610 0.000 0.927 96 T HN 0.352 nan 8.240 nan 0.000 0.456 97 V N 4.059 123.858 119.914 -0.191 0.000 2.340 97 V HA 0.246 4.366 4.120 -0.000 0.000 0.277 97 V C 0.045 176.183 176.094 0.075 0.000 1.017 97 V CA -1.356 60.970 62.300 0.045 0.000 0.820 97 V CB 0.475 32.386 31.823 0.148 0.000 1.028 97 V HN 0.861 nan 8.190 nan 0.000 0.436 98 W N 3.076 124.442 121.300 0.111 0.000 2.364 98 W HA 0.001 4.660 4.660 -0.000 0.000 0.343 98 W C 1.139 177.726 176.519 0.112 0.000 1.237 98 W CA 0.619 58.018 57.345 0.089 0.000 1.319 98 W CB 0.197 29.692 29.460 0.059 0.000 1.179 98 W HN 0.761 nan 8.180 nan 0.000 0.578 99 D N 0.149 120.660 120.400 0.186 0.000 3.046 99 D HA -0.223 4.417 4.640 -0.000 0.000 0.210 99 D C -0.365 175.698 176.300 -0.394 0.000 1.124 99 D CA 1.541 55.508 54.000 -0.056 0.000 0.986 99 D CB -1.360 39.413 40.800 -0.044 0.000 1.118 99 D HN 0.557 nan 8.370 nan 0.000 0.416 100 H N -1.943 117.171 119.070 0.075 0.000 2.490 100 H HA 0.217 4.773 4.556 -0.000 0.000 0.230 100 H C -1.908 173.436 175.328 0.027 0.000 1.417 100 H CA -1.057 55.030 56.048 0.065 0.000 1.449 100 H CB 1.169 30.992 29.762 0.101 0.000 1.649 100 H HN -0.063 nan 8.280 nan 0.000 0.519 101 P HA -0.194 nan 4.420 nan 0.000 0.220 101 P C 1.543 178.865 177.300 0.037 0.000 1.148 101 P CA 1.012 64.123 63.100 0.019 0.000 0.803 101 P CB 0.503 32.204 31.700 0.001 0.000 0.782 102 E N 0.379 120.623 120.200 0.073 0.000 2.204 102 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 102 E C 1.735 178.357 176.600 0.038 0.000 0.989 102 E CA 1.069 57.506 56.400 0.062 0.000 0.824 102 E CB -1.015 28.746 29.700 0.101 0.000 0.756 102 E HN 0.305 nan 8.360 nan 0.000 0.477 103 L N 0.505 121.770 121.223 0.070 0.000 2.286 103 L HA 0.043 4.383 4.340 -0.000 0.000 0.203 103 L C 2.512 179.388 176.870 0.010 0.000 1.068 103 L CA 1.139 55.991 54.840 0.020 0.000 0.811 103 L CB -0.480 41.652 42.059 0.122 0.000 0.989 103 L HN 0.038 nan 8.230 nan 0.000 0.467 104 T N -0.594 113.979 114.554 0.031 0.000 2.746 104 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 104 T C 0.956 175.640 174.700 -0.027 0.000 1.039 104 T CA 1.786 63.877 62.100 -0.015 0.000 1.142 104 T CB -0.251 68.569 68.868 -0.080 0.000 0.866 104 T HN 0.395 nan 8.240 nan 0.000 0.444 105 T N -0.244 114.297 114.554 -0.021 0.000 3.418 105 T HA 0.329 4.678 4.350 -0.000 0.000 0.315 105 T C -2.247 172.445 174.700 -0.013 0.000 1.447 105 T CA -1.317 60.773 62.100 -0.018 0.000 1.641 105 T CB 1.640 70.498 68.868 -0.016 0.000 0.904 105 T HN 0.066 nan 8.240 nan 0.000 0.640 106 P HA 0.124 nan 4.420 nan 0.000 0.220 106 P C 0.993 178.280 177.300 -0.021 0.000 1.152 106 P CA 0.478 63.559 63.100 -0.033 0.000 0.812 106 P CB 0.127 31.788 31.700 -0.065 0.000 0.792 107 A N -0.604 122.208 122.820 -0.013 0.000 2.545 107 A HA 0.603 4.923 4.320 -0.000 0.000 0.277 107 A C 0.908 178.504 177.584 0.019 0.000 1.301 107 A CA 0.203 52.239 52.037 -0.001 0.000 0.935 107 A CB -0.615 18.384 19.000 -0.002 0.000 1.093 107 A HN 0.371 nan 8.150 nan 0.000 0.519 108 G N -0.720 108.091 108.800 0.017 0.000 2.627 108 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.214 108 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.214 108 G C -0.046 174.879 174.900 0.041 0.000 1.331 108 G CA 0.138 45.257 45.100 0.033 0.000 0.891 108 G HN 0.273 nan 8.290 nan 0.000 0.539 109 Q N -1.443 118.394 119.800 0.061 0.000 2.316 109 Q HA 0.311 4.651 4.340 -0.000 0.000 0.235 109 Q C 1.843 177.881 176.000 0.064 0.000 0.863 109 Q CA 0.909 56.738 55.803 0.044 0.000 0.939 109 Q CB 0.343 29.100 28.738 0.031 0.000 1.108 109 Q HN 0.626 nan 8.270 nan 0.000 0.522 110 Y N 0.877 121.174 120.300 -0.005 0.000 2.243 110 Y HA 0.085 4.635 4.550 -0.000 0.000 0.293 110 Y C 0.295 176.195 175.900 0.001 0.000 1.124 110 Y CA 0.518 58.617 58.100 -0.002 0.000 1.159 110 Y CB 0.497 38.956 38.460 -0.001 0.000 1.008 110 Y HN -0.157 nan 8.280 nan 0.000 0.527 111 R N 1.564 122.212 120.500 0.247 0.000 2.594 111 R HA 0.132 4.472 4.340 -0.000 0.000 0.272 111 R C 0.571 176.891 176.300 0.034 0.000 1.074 111 R CA 0.292 56.497 56.100 0.175 0.000 1.105 111 R CB 0.698 31.093 30.300 0.158 0.000 1.008 111 R HN 0.327 nan 8.270 nan 0.000 0.472 112 S N 1.372 117.082 115.700 0.018 0.000 2.566 112 S HA 0.011 4.480 4.470 -0.000 0.000 0.280 112 S C 1.339 175.944 174.600 0.010 0.000 1.343 112 S CA -0.072 58.122 58.200 -0.010 0.000 1.036 112 S CB 1.376 64.575 63.200 -0.002 0.000 0.866 112 S HN 0.701 nan 8.310 nan 0.000 0.526 113 A N 2.318 125.135 122.820 -0.006 0.000 1.933 113 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 113 A C 2.525 180.121 177.584 0.020 0.000 1.175 113 A CA 1.930 53.967 52.037 -0.000 0.000 0.628 113 A CB -1.584 17.404 19.000 -0.020 0.000 0.814 113 A HN 1.519 nan 8.150 nan 0.000 0.444 114 S N -0.611 115.096 115.700 0.012 0.000 2.481 114 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 114 S C 0.901 175.558 174.600 0.094 0.000 0.996 114 S CA 1.376 59.586 58.200 0.017 0.000 0.942 114 S CB -0.321 62.865 63.200 -0.023 0.000 0.768 114 S HN 0.447 nan 8.310 nan 0.000 0.520 115 D N 1.197 121.655 120.400 0.096 0.000 2.350 115 D HA 0.131 4.771 4.640 -0.000 0.000 0.213 115 D C 1.194 177.571 176.300 0.128 0.000 1.031 115 D CA 1.166 55.246 54.000 0.134 0.000 0.861 115 D CB 0.593 41.454 40.800 0.103 0.000 0.926 115 D HN 0.701 nan 8.370 nan 0.000 0.520 116 T N -3.040 111.576 114.554 0.104 0.000 3.337 116 T HA 0.450 4.800 4.350 -0.000 0.000 0.299 116 T C 0.874 175.624 174.700 0.083 0.000 0.998 116 T CA -0.474 61.671 62.100 0.075 0.000 0.948 116 T CB 0.494 69.387 68.868 0.042 0.000 1.170 116 T HN -0.040 nan 8.240 nan 0.000 0.508 117 G N 1.312 110.198 108.800 0.142 0.000 2.509 117 G HA2 0.483 4.443 3.960 -0.000 0.000 0.269 117 G HA3 0.483 4.443 3.960 -0.000 0.000 0.269 117 G C -0.529 174.497 174.900 0.209 0.000 1.416 117 G CA -0.924 44.264 45.100 0.146 0.000 1.052 117 G HN 0.467 nan 8.290 nan 0.000 0.542 118 N N -0.071 118.759 118.700 0.218 0.000 2.443 118 N HA 0.162 4.902 4.740 -0.000 0.000 0.269 118 N C -1.298 174.414 175.510 0.336 0.000 0.985 118 N CA -0.407 52.793 53.050 0.250 0.000 0.921 118 N CB 1.788 40.388 38.487 0.189 0.000 1.195 118 N HN 0.317 nan 8.380 nan 0.000 0.492 119 W N 1.340 122.655 121.300 0.025 0.000 2.190 119 W HA 0.172 4.832 4.660 -0.000 0.000 0.330 119 W C 0.454 176.989 176.519 0.027 0.000 1.299 119 W CA -0.555 56.801 57.345 0.018 0.000 1.215 119 W CB 0.340 29.810 29.460 0.016 0.000 1.147 119 W HN 0.089 nan 8.180 nan 0.000 0.563 120 V N 5.360 125.386 119.914 0.186 0.000 2.353 120 V HA 0.073 4.192 4.120 -0.000 0.000 0.264 120 V C 0.382 176.557 176.094 0.135 0.000 1.049 120 V CA -0.843 61.531 62.300 0.122 0.000 0.896 120 V CB -0.824 31.032 31.823 0.054 0.000 1.025 120 V HN 0.489 nan 8.190 nan 0.000 0.475 121 N N 2.464 121.250 118.700 0.143 0.000 2.317 121 N HA 0.080 4.820 4.740 -0.000 0.000 0.245 121 N C 1.537 177.098 175.510 0.086 0.000 1.294 121 N CA 0.299 53.427 53.050 0.130 0.000 0.924 121 N CB 0.410 38.964 38.487 0.111 0.000 1.186 121 N HN 0.708 nan 8.380 nan 0.000 0.495 122 S N -0.253 115.492 115.700 0.076 0.000 2.419 122 S HA -0.204 4.265 4.470 -0.000 0.000 0.235 122 S C 1.064 175.689 174.600 0.042 0.000 1.019 122 S CA 1.441 59.673 58.200 0.054 0.000 0.982 122 S CB -0.369 62.861 63.200 0.049 0.000 0.789 122 S HN 0.786 nan 8.310 nan 0.000 0.490 123 D N 0.699 121.126 120.400 0.045 0.000 2.328 123 D HA 0.207 4.847 4.640 -0.000 0.000 0.226 123 D C 1.353 177.675 176.300 0.037 0.000 1.066 123 D CA 0.523 54.545 54.000 0.038 0.000 0.861 123 D CB -0.821 40.002 40.800 0.038 0.000 0.912 123 D HN 0.572 nan 8.370 nan 0.000 0.521 124 G N 0.398 109.223 108.800 0.041 0.000 2.155 124 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 124 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 124 G C 0.482 175.407 174.900 0.041 0.000 0.983 124 G CA 0.934 46.054 45.100 0.034 0.000 0.676 124 G HN 0.781 nan 8.290 nan 0.000 0.528 125 T N -1.462 113.126 114.554 0.057 0.000 2.923 125 T HA 0.794 5.144 4.350 -0.000 0.000 0.281 125 T C 0.480 175.235 174.700 0.092 0.000 0.995 125 T CA -0.369 61.771 62.100 0.066 0.000 0.985 125 T CB 2.428 71.339 68.868 0.072 0.000 1.114 125 T HN 1.306 nan 8.240 nan 0.000 0.548 126 I N -2.125 118.505 120.570 0.099 0.000 2.957 126 I HA 0.809 4.978 4.170 -0.000 0.000 0.310 126 I C -1.013 175.205 176.117 0.168 0.000 1.063 126 I CA -1.642 59.742 61.300 0.141 0.000 1.033 126 I CB 1.789 39.869 38.000 0.134 0.000 1.230 126 I HN 0.614 nan 8.210 nan 0.000 0.447 127 F N 3.523 123.503 119.950 0.050 0.000 2.408 127 F HA 0.571 5.098 4.527 -0.000 0.000 0.344 127 F C -1.383 174.452 175.800 0.058 0.000 1.112 127 F CA -0.388 57.625 58.000 0.022 0.000 1.096 127 F CB 0.911 39.887 39.000 -0.041 0.000 1.129 127 F HN 0.474 nan 8.300 nan 0.000 0.486 128 Y N 6.834 126.549 120.300 -0.976 0.000 2.462 128 Y HA 0.475 5.024 4.550 -0.000 0.000 0.346 128 Y C -2.352 172.759 175.900 -1.315 0.000 0.976 128 Y CA -2.703 54.865 58.100 -0.887 0.000 1.044 128 Y CB 1.737 39.937 38.460 -0.433 0.000 1.230 128 Y HN 0.475 nan 8.280 nan 0.000 0.455 129 P HA -0.074 nan 4.420 nan 0.000 0.263 129 P C -0.760 176.055 177.300 -0.808 0.000 1.175 129 P CA 1.284 63.759 63.100 -1.041 0.000 0.761 129 P CB 0.163 31.104 31.700 -1.266 0.000 0.794 130 Y N 0.213 120.309 120.300 -0.340 0.000 2.884 130 Y HA -0.310 4.240 4.550 -0.000 0.000 0.483 130 Y C 1.705 177.297 175.900 -0.513 0.000 1.209 130 Y CA 1.562 59.309 58.100 -0.588 0.000 2.681 130 Y CB -2.536 35.242 38.460 -1.137 0.000 0.894 130 Y HN 0.489 nan 8.280 nan 0.000 0.529 131 I N -1.559 118.876 120.570 -0.226 0.000 3.427 131 I HA 0.555 4.724 4.170 -0.000 0.000 0.288 131 I C 1.638 177.705 176.117 -0.084 0.000 1.249 131 I CA 0.952 62.202 61.300 -0.085 0.000 1.421 131 I CB 0.064 38.043 38.000 -0.034 0.000 1.086 131 I HN 0.615 nan 8.210 nan 0.000 0.448 132 G N 2.440 111.091 108.800 -0.249 0.000 2.528 132 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.262 132 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.262 132 G C -0.349 174.508 174.900 -0.071 0.000 1.200 132 G CA 0.083 45.101 45.100 -0.135 0.000 0.951 132 G HN 0.500 nan 8.290 nan 0.000 0.566 133 K N 0.184 120.653 120.400 0.115 0.000 2.368 133 K HA 0.463 4.783 4.320 -0.000 0.000 0.282 133 K C -0.287 176.340 176.600 0.046 0.000 1.035 133 K CA -0.125 56.228 56.287 0.110 0.000 0.973 133 K CB 1.545 34.124 32.500 0.132 0.000 0.957 133 K HN 0.446 nan 8.250 nan 0.000 0.474 134 V N 3.060 122.995 119.914 0.035 0.000 2.487 134 V HA 0.090 4.210 4.120 -0.000 0.000 0.298 134 V C -0.275 175.834 176.094 0.024 0.000 1.028 134 V CA -0.996 61.311 62.300 0.013 0.000 0.860 134 V CB 1.468 33.281 31.823 -0.017 0.000 0.991 134 V HN 0.674 nan 8.190 nan 0.000 0.427 135 Q N 3.605 123.416 119.800 0.019 0.000 2.297 135 Q HA 0.385 4.725 4.340 -0.000 0.000 0.267 135 Q C 0.192 176.198 176.000 0.009 0.000 1.006 135 Q CA 0.606 56.419 55.803 0.018 0.000 0.896 135 Q CB 1.497 30.243 28.738 0.014 0.000 1.186 135 Q HN 0.815 nan 8.270 nan 0.000 0.392 136 V N 1.089 121.009 119.914 0.011 0.000 3.332 136 V HA 0.593 4.713 4.120 -0.000 0.000 0.263 136 V C 0.459 176.550 176.094 -0.005 0.000 1.562 136 V CA 0.295 62.597 62.300 0.004 0.000 1.040 136 V CB -0.282 31.549 31.823 0.012 0.000 0.857 136 V HN 0.736 nan 8.190 nan 0.000 0.428 137 A N 1.142 123.960 122.820 -0.004 0.000 2.524 137 A HA 0.533 4.852 4.320 -0.000 0.000 0.250 137 A C 1.605 179.168 177.584 -0.035 0.000 1.078 137 A CA 1.011 53.036 52.037 -0.021 0.000 0.761 137 A CB -0.785 18.208 19.000 -0.012 0.000 1.012 137 A HN 2.198 nan 8.150 nan 0.000 0.500 138 G N 2.031 110.792 108.800 -0.065 0.000 2.194 138 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 138 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 138 G C 0.369 175.229 174.900 -0.066 0.000 0.987 138 G CA 0.559 45.616 45.100 -0.072 0.000 0.635 138 G HN 0.792 nan 8.290 nan 0.000 0.520 139 K N 0.686 121.057 120.400 -0.050 0.000 2.177 139 K HA 0.619 4.939 4.320 -0.000 0.000 0.238 139 K C 0.525 177.111 176.600 -0.024 0.000 1.015 139 K CA 0.179 56.448 56.287 -0.030 0.000 0.922 139 K CB 0.958 33.450 32.500 -0.014 0.000 1.127 139 K HN 0.341 nan 8.250 nan 0.000 0.469 140 T N -2.734 111.821 114.554 0.002 0.000 2.895 140 T HA 0.175 4.525 4.350 -0.000 0.000 0.283 140 T C 1.517 176.247 174.700 0.051 0.000 1.014 140 T CA -0.900 61.222 62.100 0.037 0.000 1.037 140 T CB 1.225 70.114 68.868 0.034 0.000 1.006 140 T HN 0.335 nan 8.240 nan 0.000 0.468 141 V N 0.770 120.735 119.914 0.086 0.000 2.313 141 V HA -0.214 3.905 4.120 -0.000 0.000 0.253 141 V C 2.430 178.550 176.094 0.043 0.000 1.070 141 V CA 2.184 64.523 62.300 0.066 0.000 1.057 141 V CB -1.895 29.979 31.823 0.084 0.000 0.653 141 V HN 0.891 nan 8.190 nan 0.000 0.450 142 S N -0.395 115.333 115.700 0.046 0.000 2.355 142 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 142 S C 2.027 176.638 174.600 0.019 0.000 1.031 142 S CA 1.769 59.990 58.200 0.034 0.000 0.993 142 S CB -0.408 62.813 63.200 0.036 0.000 0.859 142 S HN 0.710 nan 8.310 nan 0.000 0.453 143 Q N 0.506 120.316 119.800 0.016 0.000 2.045 143 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 143 Q C 2.293 178.292 176.000 -0.001 0.000 0.991 143 Q CA 1.805 57.612 55.803 0.006 0.000 0.851 143 Q CB -0.465 28.275 28.738 0.004 0.000 0.911 143 Q HN 0.346 nan 8.270 nan 0.000 0.418 144 V N 0.616 120.530 119.914 -0.001 0.000 2.287 144 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 144 V C 2.308 178.383 176.094 -0.030 0.000 1.053 144 V CA 2.179 64.469 62.300 -0.017 0.000 1.027 144 V CB -0.674 31.141 31.823 -0.013 0.000 0.646 144 V HN 0.359 nan 8.190 nan 0.000 0.447 145 R N 0.003 120.495 120.500 -0.014 0.000 2.096 145 R HA -0.253 4.087 4.340 -0.000 0.000 0.240 145 R C 2.387 178.676 176.300 -0.019 0.000 1.139 145 R CA 2.255 58.346 56.100 -0.015 0.000 0.952 145 R CB -0.281 30.030 30.300 0.018 0.000 0.854 145 R HN 0.623 nan 8.270 nan 0.000 0.436 146 Q N -0.077 119.718 119.800 -0.008 0.000 2.124 146 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 146 Q C 1.800 177.790 176.000 -0.017 0.000 0.977 146 Q CA 1.443 57.242 55.803 -0.007 0.000 0.850 146 Q CB -0.175 28.563 28.738 -0.001 0.000 0.901 146 Q HN 0.395 nan 8.270 nan 0.000 0.429 147 D N 1.105 121.492 120.400 -0.023 0.000 2.092 147 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 147 D C 1.707 177.978 176.300 -0.048 0.000 0.994 147 D CA 1.160 55.143 54.000 -0.028 0.000 0.828 147 D CB -0.132 40.652 40.800 -0.027 0.000 0.963 147 D HN 0.191 nan 8.370 nan 0.000 0.450 148 I N 0.111 120.629 120.570 -0.087 0.000 2.361 148 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 148 I C 2.283 178.338 176.117 -0.104 0.000 1.133 148 I CA 1.014 62.223 61.300 -0.152 0.000 1.413 148 I CB -0.280 37.543 38.000 -0.295 0.000 1.073 148 I HN 0.047 nan 8.210 nan 0.000 0.424 149 T N 0.123 114.641 114.554 -0.059 0.000 2.668 149 T HA -0.185 4.165 4.350 -0.000 0.000 0.262 149 T C 2.143 176.843 174.700 -0.000 0.000 1.045 149 T CA 1.919 64.007 62.100 -0.021 0.000 1.152 149 T CB -0.403 68.465 68.868 -0.000 0.000 0.864 149 T HN 0.539 nan 8.240 nan 0.000 0.419 150 S N 2.302 118.002 115.700 0.000 0.000 2.365 150 S HA -0.208 4.261 4.470 -0.000 0.000 0.225 150 S C 2.098 176.715 174.600 0.028 0.000 1.039 150 S CA 1.166 59.373 58.200 0.012 0.000 1.033 150 S CB -0.502 62.703 63.200 0.007 0.000 0.887 150 S HN 0.453 nan 8.310 nan 0.000 0.447 151 R N 0.113 120.629 120.500 0.026 0.000 2.096 151 R HA 0.099 4.439 4.340 -0.000 0.000 0.235 151 R C 2.050 178.425 176.300 0.125 0.000 1.127 151 R CA 1.159 57.296 56.100 0.062 0.000 0.968 151 R CB -0.557 29.763 30.300 0.033 0.000 0.861 151 R HN 0.342 nan 8.270 nan 0.000 0.440 152 L N 0.824 122.098 121.223 0.085 0.000 2.552 152 L HA -0.011 4.329 4.340 -0.000 0.000 0.227 152 L C 1.447 178.411 176.870 0.157 0.000 1.146 152 L CA 1.634 56.553 54.840 0.131 0.000 0.858 152 L CB -0.401 41.681 42.059 0.038 0.000 0.969 152 L HN 0.063 nan 8.230 nan 0.000 0.451 153 T N -1.797 112.817 114.554 0.099 0.000 2.904 153 T HA -0.159 4.190 4.350 -0.000 0.000 0.267 153 T C 1.816 176.524 174.700 0.013 0.000 1.059 153 T CA 1.577 63.707 62.100 0.050 0.000 1.137 153 T CB -0.187 68.695 68.868 0.024 0.000 0.879 153 T HN 0.511 nan 8.240 nan 0.000 0.467 154 T N 0.141 114.696 114.554 0.001 0.000 2.977 154 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 154 T C 1.372 175.822 174.700 -0.418 0.000 1.105 154 T CA 1.012 62.980 62.100 -0.221 0.000 1.116 154 T CB -0.411 68.271 68.868 -0.311 0.000 0.878 154 T HN 0.577 nan 8.240 nan 0.000 0.509 155 Y N 1.109 121.368 120.300 -0.067 0.000 2.535 155 Y HA 0.478 5.028 4.550 -0.000 0.000 0.266 155 Y C 1.029 176.846 175.900 -0.139 0.000 1.088 155 Y CA -0.797 57.218 58.100 -0.142 0.000 1.285 155 Y CB 0.611 38.928 38.460 -0.238 0.000 1.166 155 Y HN 0.321 nan 8.280 nan 0.000 0.525 156 I N -2.059 118.530 120.570 0.032 0.000 2.722 156 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 156 I C -0.854 175.275 176.117 0.019 0.000 1.161 156 I CA -1.174 60.125 61.300 -0.001 0.000 1.032 156 I CB 2.275 40.224 38.000 -0.084 0.000 1.244 156 I HN -0.122 nan 8.210 nan 0.000 0.421 157 E N 3.236 123.457 120.200 0.035 0.000 2.324 157 E HA 0.204 4.554 4.350 -0.000 0.000 0.271 157 E C -0.160 176.472 176.600 0.054 0.000 1.028 157 E CA 0.143 56.564 56.400 0.035 0.000 0.890 157 E CB 0.551 30.270 29.700 0.031 0.000 1.004 157 E HN 0.758 nan 8.360 nan 0.000 0.431 158 S N 2.875 118.599 115.700 0.040 0.000 3.667 158 S HA -0.114 4.356 4.470 -0.000 0.000 0.405 158 S C -2.439 172.203 174.600 0.069 0.000 0.913 158 S CA 0.023 58.250 58.200 0.045 0.000 1.288 158 S CB -1.359 61.865 63.200 0.041 0.000 0.905 158 S HN 0.608 nan 8.310 nan 0.000 0.550 159 P HA 0.200 nan 4.420 nan 0.000 0.266 159 P C -0.202 177.161 177.300 0.104 0.000 1.215 159 P CA 0.227 63.376 63.100 0.082 0.000 0.763 159 P CB 0.388 32.118 31.700 0.049 0.000 0.806 160 Q N 2.563 122.469 119.800 0.177 0.000 2.368 160 Q HA 0.430 4.770 4.340 -0.000 0.000 0.256 160 Q C -0.596 175.627 176.000 0.373 0.000 0.980 160 Q CA -0.449 55.480 55.803 0.211 0.000 0.887 160 Q CB 1.494 30.343 28.738 0.186 0.000 1.221 160 Q HN 0.164 nan 8.270 nan 0.000 0.458 161 V N 2.338 122.421 119.914 0.282 0.000 2.623 161 V HA 0.341 4.461 4.120 -0.000 0.000 0.304 161 V C -0.534 175.726 176.094 0.277 0.000 1.054 161 V CA -0.828 61.627 62.300 0.259 0.000 0.882 161 V CB 2.350 34.216 31.823 0.072 0.000 1.002 161 V HN 0.598 nan 8.190 nan 0.000 0.424 162 D N 2.489 123.090 120.400 0.335 0.000 2.449 162 D HA 0.819 5.458 4.640 -0.000 0.000 0.250 162 D C -1.301 175.046 176.300 0.078 0.000 1.050 162 D CA -0.388 53.755 54.000 0.238 0.000 1.024 162 D CB 2.379 43.422 40.800 0.404 0.000 1.218 162 D HN 0.295 nan 8.370 nan 0.000 0.566 163 V N 1.031 120.981 119.914 0.061 0.000 2.737 163 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 163 V C -0.532 175.576 176.094 0.022 0.000 1.163 163 V CA -0.630 61.680 62.300 0.016 0.000 0.925 163 V CB 1.447 33.268 31.823 -0.004 0.000 1.037 163 V HN 0.764 nan 8.190 nan 0.000 0.433 164 S N 4.843 120.541 115.700 -0.003 0.000 2.841 164 S HA 0.790 5.260 4.470 -0.000 0.000 0.318 164 S C -0.903 173.638 174.600 -0.098 0.000 1.127 164 S CA -0.941 57.247 58.200 -0.020 0.000 0.883 164 S CB 2.055 65.254 63.200 -0.003 0.000 1.271 164 S HN 0.373 nan 8.310 nan 0.000 0.567 165 I N 1.782 122.227 120.570 -0.208 0.000 2.306 165 I HA 0.388 4.557 4.170 -0.000 0.000 0.288 165 I C 1.279 177.138 176.117 -0.431 0.000 1.036 165 I CA -0.893 60.118 61.300 -0.482 0.000 1.221 165 I CB 0.054 37.301 38.000 -1.255 0.000 1.385 165 I HN 0.936 nan 8.210 nan 0.000 0.472 166 A N 5.311 127.972 122.820 -0.265 0.000 2.015 166 A HA 0.361 4.681 4.320 -0.000 0.000 0.219 166 A C 1.081 178.547 177.584 -0.197 0.000 1.163 166 A CA 1.187 53.122 52.037 -0.170 0.000 0.646 166 A CB 0.098 19.045 19.000 -0.089 0.000 0.806 166 A HN 0.746 nan 8.150 nan 0.000 0.448 167 A N -1.170 121.461 122.820 -0.315 0.000 2.429 167 A HA 0.617 4.937 4.320 -0.000 0.000 0.289 167 A C -1.181 176.217 177.584 -0.309 0.000 1.043 167 A CA -0.499 51.397 52.037 -0.234 0.000 0.722 167 A CB 0.375 19.251 19.000 -0.206 0.000 1.243 167 A HN 0.179 nan 8.150 nan 0.000 0.415 168 F N 2.551 122.430 119.950 -0.117 0.000 2.351 168 F HA 0.385 4.912 4.527 -0.000 0.000 0.362 168 F C 1.481 177.239 175.800 -0.069 0.000 1.131 168 F CA 0.014 57.948 58.000 -0.110 0.000 1.187 168 F CB 0.990 39.882 39.000 -0.181 0.000 1.434 168 F HN 0.723 nan 8.300 nan 0.000 0.553 169 R N 0.007 120.544 120.500 0.061 0.000 2.287 169 R HA 0.005 4.344 4.340 -0.000 0.000 0.197 169 R C 2.154 178.472 176.300 0.030 0.000 0.900 169 R CA 0.915 57.018 56.100 0.004 0.000 1.052 169 R CB 0.183 30.418 30.300 -0.108 0.000 1.117 169 R HN 0.566 nan 8.270 nan 0.000 0.568 170 S N 1.018 116.756 115.700 0.062 0.000 2.355 170 S HA -0.116 4.354 4.470 -0.000 0.000 0.222 170 S C 0.849 175.460 174.600 0.019 0.000 1.031 170 S CA 0.634 58.852 58.200 0.030 0.000 0.993 170 S CB -0.075 63.139 63.200 0.025 0.000 0.859 170 S HN 0.211 nan 8.310 nan 0.000 0.453 171 Q N 1.254 121.112 119.800 0.096 0.000 2.345 171 Q HA 0.735 5.074 4.340 -0.000 0.000 0.268 171 Q C -0.797 175.269 176.000 0.111 0.000 1.054 171 Q CA -0.824 55.037 55.803 0.096 0.000 0.835 171 Q CB 2.102 30.924 28.738 0.140 0.000 1.339 171 Q HN 0.553 nan 8.270 nan 0.000 0.447 172 K N -1.287 119.159 120.400 0.076 0.000 2.658 172 K HA 0.704 5.024 4.320 -0.000 0.000 0.293 172 K C -1.635 174.850 176.600 -0.191 0.000 1.026 172 K CA -0.839 55.401 56.287 -0.078 0.000 0.871 172 K CB 1.134 33.535 32.500 -0.165 0.000 1.524 172 K HN 0.337 nan 8.250 nan 0.000 0.400 173 V N 1.172 120.902 119.914 -0.306 0.000 2.760 173 V HA 0.360 4.480 4.120 -0.000 0.000 0.309 173 V C -1.627 174.243 176.094 -0.372 0.000 1.077 173 V CA -0.881 61.254 62.300 -0.274 0.000 0.910 173 V CB 1.476 33.249 31.823 -0.084 0.000 1.008 173 V HN 0.674 nan 8.190 nan 0.000 0.424 174 Y N 2.853 123.198 120.300 0.076 0.000 2.425 174 Y HA 0.518 5.068 4.550 -0.000 0.000 0.347 174 Y C 0.233 176.181 175.900 0.080 0.000 0.976 174 Y CA -0.770 57.374 58.100 0.073 0.000 1.190 174 Y CB 1.285 39.789 38.460 0.073 0.000 1.136 174 Y HN 0.352 nan 8.280 nan 0.000 0.517 175 V N 4.704 124.718 119.914 0.167 0.000 2.294 175 V HA 0.406 4.526 4.120 -0.000 0.000 0.272 175 V C -0.122 176.058 176.094 0.142 0.000 1.027 175 V CA -0.526 61.850 62.300 0.128 0.000 0.823 175 V CB 0.354 32.215 31.823 0.062 0.000 1.030 175 V HN 0.876 nan 8.190 nan 0.000 0.457 176 T N 1.436 116.103 114.554 0.188 0.000 2.907 176 T HA 0.967 5.317 4.350 -0.000 0.000 0.290 176 T C 0.338 175.129 174.700 0.151 0.000 1.066 176 T CA -0.108 62.117 62.100 0.207 0.000 1.012 176 T CB 2.134 71.178 68.868 0.292 0.000 1.184 176 T HN 1.282 nan 8.240 nan 0.000 0.522 177 G N 0.676 109.546 108.800 0.117 0.000 2.384 177 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.204 177 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.204 177 G C -1.269 173.587 174.900 -0.073 0.000 1.237 177 G CA -0.900 44.145 45.100 -0.093 0.000 1.060 177 G HN 0.658 nan 8.290 nan 0.000 0.514 178 E N 1.131 121.244 120.200 -0.144 0.000 1.999 178 E HA 0.362 4.712 4.350 -0.000 0.000 0.296 178 E C 0.712 177.270 176.600 -0.070 0.000 1.187 178 E CA 0.466 56.815 56.400 -0.084 0.000 1.229 178 E CB 0.080 29.725 29.700 -0.091 0.000 1.131 178 E HN 1.267 nan 8.360 nan 0.000 0.478 179 V N -2.760 117.128 119.914 -0.043 0.000 3.001 179 V HA 0.714 4.833 4.120 -0.000 0.000 0.314 179 V C 1.310 177.393 176.094 -0.018 0.000 1.099 179 V CA -0.504 61.778 62.300 -0.030 0.000 0.989 179 V CB 1.680 33.492 31.823 -0.017 0.000 1.040 179 V HN 0.240 nan 8.190 nan 0.000 0.434 180 A N 2.730 125.537 122.820 -0.020 0.000 1.870 180 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 180 A C 0.947 178.528 177.584 -0.005 0.000 1.224 180 A CA 2.399 54.426 52.037 -0.016 0.000 0.650 180 A CB -1.223 17.766 19.000 -0.018 0.000 0.836 180 A HN 1.024 nan 8.150 nan 0.000 0.454 181 N N -0.335 118.365 118.700 -0.000 0.000 2.569 181 N HA 0.424 5.164 4.740 -0.000 0.000 0.254 181 N C -1.296 174.226 175.510 0.020 0.000 1.004 181 N CA -0.266 52.789 53.050 0.009 0.000 0.904 181 N CB 1.723 40.214 38.487 0.006 0.000 1.165 181 N HN 0.200 nan 8.380 nan 0.000 0.513 182 S N 1.273 116.992 115.700 0.031 0.000 2.549 182 S HA 0.673 5.143 4.470 -0.000 0.000 0.279 182 S C 0.684 175.319 174.600 0.059 0.000 1.321 182 S CA -0.415 57.816 58.200 0.053 0.000 1.054 182 S CB 1.112 64.352 63.200 0.067 0.000 0.899 182 S HN 0.746 nan 8.310 nan 0.000 0.497 183 G N 1.900 110.744 108.800 0.074 0.000 2.328 183 G HA2 0.300 4.260 3.960 -0.000 0.000 0.295 183 G HA3 0.300 4.260 3.960 -0.000 0.000 0.295 183 G C -1.840 173.105 174.900 0.076 0.000 1.413 183 G CA -1.097 44.050 45.100 0.079 0.000 0.817 183 G HN 0.537 nan 8.290 nan 0.000 0.546 184 K N 0.098 120.538 120.400 0.066 0.000 2.258 184 K HA 0.458 4.778 4.320 -0.000 0.000 0.264 184 K C -0.311 176.265 176.600 -0.041 0.000 1.007 184 K CA 0.009 56.284 56.287 -0.020 0.000 0.941 184 K CB 0.731 33.211 32.500 -0.034 0.000 0.966 184 K HN 0.490 nan 8.250 nan 0.000 0.480 185 Q N 0.568 120.317 119.800 -0.085 0.000 2.285 185 Q HA 0.351 4.690 4.340 -0.000 0.000 0.269 185 Q C -1.237 174.709 176.000 -0.089 0.000 1.030 185 Q CA -0.785 54.975 55.803 -0.073 0.000 0.788 185 Q CB 2.249 30.948 28.738 -0.065 0.000 1.266 185 Q HN 0.720 nan 8.270 nan 0.000 0.438 186 A N 3.421 126.192 122.820 -0.082 0.000 2.477 186 A HA 0.245 4.565 4.320 -0.000 0.000 0.246 186 A C 0.162 177.677 177.584 -0.115 0.000 1.078 186 A CA -0.313 51.680 52.037 -0.073 0.000 0.770 186 A CB 0.167 19.133 19.000 -0.055 0.000 1.011 186 A HN 0.602 nan 8.150 nan 0.000 0.494 187 I N 2.710 123.269 120.570 -0.019 0.000 2.648 187 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 187 I C 1.258 177.302 176.117 -0.122 0.000 1.153 187 I CA 1.084 62.409 61.300 0.041 0.000 1.426 187 I CB 0.140 38.282 38.000 0.237 0.000 1.381 187 I HN 0.963 nan 8.210 nan 0.000 0.571 188 T N 2.449 116.828 114.554 -0.291 0.000 2.598 188 T HA 0.236 4.586 4.350 -0.000 0.000 0.289 188 T C 0.869 175.364 174.700 -0.342 0.000 1.056 188 T CA -0.613 60.862 62.100 -1.041 0.000 1.088 188 T CB 0.891 68.757 68.868 -1.670 0.000 1.519 188 T HN 0.517 nan 8.240 nan 0.000 0.488 189 N N -0.095 118.365 118.700 -0.400 0.000 2.494 189 N HA 0.049 4.788 4.740 -0.000 0.000 0.182 189 N C 0.114 175.660 175.510 0.059 0.000 1.076 189 N CA 0.222 53.338 53.050 0.110 0.000 0.908 189 N CB -0.474 38.097 38.487 0.142 0.000 0.967 189 N HN 0.535 nan 8.380 nan 0.000 0.449 190 I N 1.653 122.109 120.570 -0.190 0.000 2.385 190 I HA 0.316 4.485 4.170 -0.000 0.000 0.294 190 I C -2.153 173.610 176.117 -0.590 0.000 0.988 190 I CA -2.548 58.564 61.300 -0.314 0.000 1.265 190 I CB 1.492 39.339 38.000 -0.255 0.000 1.388 190 I HN -0.122 nan 8.210 nan 0.000 0.480 191 P HA 0.157 nan 4.420 nan 0.000 0.271 191 P C -1.032 175.980 177.300 -0.480 0.000 1.218 191 P CA -0.317 62.146 63.100 -1.061 0.000 0.780 191 P CB 0.560 31.756 31.700 -0.841 0.000 0.901 192 L N 3.488 124.507 121.223 -0.340 0.000 2.324 192 L HA 0.386 4.726 4.340 -0.000 0.000 0.274 192 L C 0.091 176.860 176.870 -0.168 0.000 1.012 192 L CA -0.101 54.613 54.840 -0.210 0.000 0.859 192 L CB 0.287 42.252 42.059 -0.157 0.000 1.224 192 L HN 0.405 nan 8.230 nan 0.000 0.429 193 T N 0.465 114.935 114.554 -0.141 0.000 2.902 193 T HA 0.361 4.711 4.350 -0.000 0.000 0.280 193 T C 1.457 176.126 174.700 -0.052 0.000 0.992 193 T CA -0.409 61.636 62.100 -0.093 0.000 1.015 193 T CB 1.296 70.110 68.868 -0.090 0.000 1.044 193 T HN 0.186 nan 8.240 nan 0.000 0.520 194 V N 1.361 121.270 119.914 -0.008 0.000 2.278 194 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 194 V C 2.707 178.800 176.094 -0.002 0.000 1.062 194 V CA 2.706 65.017 62.300 0.017 0.000 1.038 194 V CB -1.028 30.837 31.823 0.070 0.000 0.646 194 V HN 0.944 nan 8.190 nan 0.000 0.447 195 M N 0.088 119.679 119.600 -0.015 0.000 2.065 195 M HA -0.201 4.278 4.480 -0.000 0.000 0.259 195 M C 1.878 178.159 176.300 -0.033 0.000 1.069 195 M CA 2.037 57.324 55.300 -0.021 0.000 1.110 195 M CB -0.804 31.776 32.600 -0.034 0.000 1.328 195 M HN 0.396 nan 8.290 nan 0.000 0.405 196 D N -0.116 120.251 120.400 -0.055 0.000 2.126 196 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 196 D C 1.866 178.134 176.300 -0.054 0.000 1.001 196 D CA 2.016 55.975 54.000 -0.067 0.000 0.841 196 D CB -0.419 40.321 40.800 -0.101 0.000 0.949 196 D HN 0.525 nan 8.370 nan 0.000 0.446 197 A N 1.137 123.929 122.820 -0.047 0.000 1.933 197 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 197 A C 2.277 179.851 177.584 -0.017 0.000 1.175 197 A CA 0.923 52.940 52.037 -0.033 0.000 0.628 197 A CB -0.413 18.574 19.000 -0.022 0.000 0.814 197 A HN 0.148 nan 8.150 nan 0.000 0.444 198 I N 0.419 120.985 120.570 -0.008 0.000 2.233 198 I HA -0.203 3.966 4.170 -0.000 0.000 0.243 198 I C 2.139 178.251 176.117 -0.007 0.000 1.093 198 I CA 1.213 62.514 61.300 0.001 0.000 1.380 198 I CB -1.657 36.353 38.000 0.017 0.000 1.067 198 I HN 0.432 nan 8.210 nan 0.000 0.413 199 N N 1.282 119.974 118.700 -0.014 0.000 2.043 199 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 199 N C 1.931 177.426 175.510 -0.024 0.000 1.037 199 N CA 1.718 54.756 53.050 -0.020 0.000 0.851 199 N CB -0.085 38.386 38.487 -0.026 0.000 1.027 199 N HN 0.312 nan 8.380 nan 0.000 0.422 200 A N 1.319 124.120 122.820 -0.031 0.000 1.958 200 A HA -0.142 4.178 4.320 -0.000 0.000 0.221 200 A C 2.172 179.742 177.584 -0.023 0.000 1.178 200 A CA 2.049 54.066 52.037 -0.034 0.000 0.642 200 A CB -0.642 18.332 19.000 -0.045 0.000 0.816 200 A HN 0.408 nan 8.150 nan 0.000 0.453 201 A N -2.246 120.565 122.820 -0.016 0.000 2.238 201 A HA 0.419 4.739 4.320 -0.000 0.000 0.208 201 A C 1.775 179.353 177.584 -0.010 0.000 1.177 201 A CA 1.151 53.184 52.037 -0.008 0.000 0.804 201 A CB -0.894 18.106 19.000 0.000 0.000 0.823 201 A HN 1.995 nan 8.150 nan 0.000 0.482 202 G N -2.488 106.303 108.800 -0.015 0.000 2.141 202 G HA2 0.268 4.228 3.960 -0.000 0.000 0.231 202 G HA3 0.268 4.228 3.960 -0.000 0.000 0.231 202 G C 1.304 176.191 174.900 -0.021 0.000 0.984 202 G CA 0.381 45.471 45.100 -0.017 0.000 0.660 202 G HN 2.417 nan 8.290 nan 0.000 0.525 203 G N -1.537 107.251 108.800 -0.019 0.000 2.710 203 G HA2 0.150 4.110 3.960 -0.000 0.000 0.668 203 G HA3 0.150 4.110 3.960 -0.000 0.000 0.668 203 G C -0.199 174.684 174.900 -0.030 0.000 1.320 203 G CA -0.314 44.773 45.100 -0.023 0.000 0.860 203 G HN 1.257 nan 8.290 nan 0.000 0.538 204 L N 0.761 121.958 121.223 -0.043 0.000 2.326 204 L HA 0.625 4.964 4.340 -0.000 0.000 0.278 204 L C 1.440 178.261 176.870 -0.080 0.000 1.092 204 L CA -0.193 54.612 54.840 -0.058 0.000 0.810 204 L CB 1.119 43.136 42.059 -0.071 0.000 1.153 204 L HN 1.214 nan 8.230 nan 0.000 0.439 205 A N 2.416 125.192 122.820 -0.072 0.000 2.475 205 A HA 0.382 4.702 4.320 -0.000 0.000 0.239 205 A C 1.317 178.840 177.584 -0.102 0.000 1.087 205 A CA 0.525 52.519 52.037 -0.073 0.000 0.779 205 A CB 0.167 19.133 19.000 -0.058 0.000 1.036 205 A HN 0.974 nan 8.150 nan 0.000 0.506 206 A N 0.871 123.634 122.820 -0.094 0.000 1.841 206 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 206 A C 1.151 178.656 177.584 -0.133 0.000 1.199 206 A CA 1.936 53.903 52.037 -0.116 0.000 0.621 206 A CB -0.799 18.149 19.000 -0.087 0.000 0.835 206 A HN 0.976 nan 8.150 nan 0.000 0.445 207 D N -0.057 120.285 120.400 -0.096 0.000 3.057 207 D HA 0.478 5.118 4.640 -0.000 0.000 0.246 207 D C -0.176 176.077 176.300 -0.078 0.000 1.238 207 D CA 0.314 54.262 54.000 -0.087 0.000 0.949 207 D CB -0.433 40.331 40.800 -0.061 0.000 1.086 207 D HN 0.385 nan 8.370 nan 0.000 0.487 208 A N 0.666 123.425 122.820 -0.101 0.000 2.290 208 A HA 0.334 4.654 4.320 -0.000 0.000 0.310 208 A C -0.045 177.536 177.584 -0.005 0.000 1.202 208 A CA -0.862 51.133 52.037 -0.071 0.000 0.837 208 A CB 0.806 19.759 19.000 -0.079 0.000 1.139 208 A HN 0.181 nan 8.150 nan 0.000 0.509 209 D N 3.822 124.239 120.400 0.029 0.000 2.545 209 D HA 0.021 4.661 4.640 -0.000 0.000 0.227 209 D C 1.030 177.459 176.300 0.215 0.000 1.150 209 D CA -0.457 53.613 54.000 0.117 0.000 1.046 209 D CB -0.064 40.765 40.800 0.048 0.000 1.098 209 D HN 0.595 nan 8.370 nan 0.000 0.502 210 W N 3.073 124.345 121.300 -0.047 0.000 2.825 210 W HA 0.024 4.684 4.660 -0.000 0.000 0.243 210 W C 0.619 177.144 176.519 0.011 0.000 1.293 210 W CA -0.173 57.159 57.345 -0.021 0.000 1.403 210 W CB -0.923 28.536 29.460 -0.001 0.000 1.134 210 W HN 0.249 nan 8.180 nan 0.000 0.666 211 R N 0.699 121.150 120.500 -0.082 0.000 2.310 211 R HA 0.067 4.406 4.340 -0.000 0.000 0.202 211 R C 0.540 176.799 176.300 -0.069 0.000 0.933 211 R CA 0.443 56.414 56.100 -0.214 0.000 1.054 211 R CB -0.163 29.998 30.300 -0.232 0.000 0.985 211 R HN 0.074 nan 8.270 nan 0.000 0.489 212 N N 0.386 119.084 118.700 -0.002 0.000 2.451 212 N HA 0.091 4.831 4.740 -0.000 0.000 0.271 212 N C -0.741 174.792 175.510 0.038 0.000 1.410 212 N CA -0.019 53.043 53.050 0.020 0.000 0.884 212 N CB 1.564 40.070 38.487 0.032 0.000 1.332 212 N HN -0.134 nan 8.380 nan 0.000 0.498 213 V N 1.328 121.261 119.914 0.031 0.000 2.788 213 V HA 0.051 4.171 4.120 -0.000 0.000 0.307 213 V C 0.691 176.824 176.094 0.065 0.000 1.069 213 V CA 0.114 62.433 62.300 0.032 0.000 1.173 213 V CB 1.321 33.166 31.823 0.037 0.000 0.925 213 V HN -0.086 nan 8.190 nan 0.000 0.492 214 V N 5.849 125.830 119.914 0.111 0.000 2.376 214 V HA 0.359 4.478 4.120 -0.000 0.000 0.287 214 V C -0.390 175.781 176.094 0.129 0.000 1.015 214 V CA -0.435 61.952 62.300 0.144 0.000 0.834 214 V CB 1.382 33.356 31.823 0.251 0.000 1.001 214 V HN 0.667 nan 8.190 nan 0.000 0.428 215 L N 5.678 126.939 121.223 0.063 0.000 2.265 215 L HA 0.647 4.986 4.340 -0.000 0.000 0.289 215 L C 0.270 177.174 176.870 0.056 0.000 1.033 215 L CA 0.604 55.472 54.840 0.046 0.000 0.814 215 L CB 1.559 43.593 42.059 -0.042 0.000 1.203 215 L HN 0.647 nan 8.230 nan 0.000 0.423 216 T N 4.179 118.788 114.554 0.092 0.000 2.753 216 T HA 0.375 4.725 4.350 -0.000 0.000 0.297 216 T C -1.008 173.775 174.700 0.139 0.000 0.981 216 T CA -0.056 62.096 62.100 0.087 0.000 0.956 216 T CB -0.003 68.905 68.868 0.067 0.000 0.936 216 T HN 0.644 nan 8.240 nan 0.000 0.463 217 H N 2.880 121.953 119.070 0.004 0.000 2.840 217 H HA 0.344 4.900 4.556 -0.000 0.000 0.340 217 H C -0.018 175.296 175.328 -0.024 0.000 1.004 217 H CA -0.640 55.410 56.048 0.003 0.000 1.288 217 H CB 0.443 30.219 29.762 0.023 0.000 1.607 217 H HN 0.753 nan 8.280 nan 0.000 0.522 218 N N 3.797 122.176 118.700 -0.536 0.000 2.671 218 N HA -0.188 4.552 4.740 -0.000 0.000 0.261 218 N C 0.317 175.703 175.510 -0.206 0.000 1.053 218 N CA 0.514 53.304 53.050 -0.434 0.000 0.732 218 N CB -0.732 37.401 38.487 -0.591 0.000 0.887 218 N HN 1.168 nan 8.380 nan 0.000 0.546 219 G N 0.704 109.431 108.800 -0.122 0.000 2.412 219 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.297 219 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.297 219 G C -0.147 174.720 174.900 -0.054 0.000 0.965 219 G CA 1.287 46.345 45.100 -0.069 0.000 1.134 219 G HN 0.643 nan 8.290 nan 0.000 0.511 220 K N 0.069 120.446 120.400 -0.038 0.000 2.553 220 K HA 0.297 4.617 4.320 -0.000 0.000 0.250 220 K C -0.609 175.996 176.600 0.008 0.000 0.953 220 K CA -1.024 55.254 56.287 -0.016 0.000 0.800 220 K CB 1.308 33.797 32.500 -0.019 0.000 1.243 220 K HN 0.038 nan 8.250 nan 0.000 0.435 221 D N 1.900 122.305 120.400 0.008 0.000 2.478 221 D HA 0.064 4.704 4.640 -0.000 0.000 0.234 221 D C -0.675 175.631 176.300 0.011 0.000 1.154 221 D CA 0.981 54.991 54.000 0.016 0.000 0.874 221 D CB 1.082 41.892 40.800 0.017 0.000 1.198 221 D HN 0.453 nan 8.370 nan 0.000 0.455 222 T N 1.527 116.085 114.554 0.008 0.000 3.483 222 T HA 0.161 4.511 4.350 -0.000 0.000 0.329 222 T C -0.240 174.458 174.700 -0.004 0.000 1.014 222 T CA -0.827 61.262 62.100 -0.018 0.000 1.056 222 T CB 1.740 70.550 68.868 -0.096 0.000 1.090 222 T HN 0.166 nan 8.240 nan 0.000 0.460 223 K N 2.974 123.383 120.400 0.015 0.000 2.295 223 K HA 0.615 4.935 4.320 -0.000 0.000 0.270 223 K C -0.919 175.701 176.600 0.034 0.000 1.011 223 K CA -0.220 56.084 56.287 0.027 0.000 0.953 223 K CB 0.343 32.859 32.500 0.026 0.000 0.956 223 K HN 0.566 nan 8.250 nan 0.000 0.477 224 I N 2.506 123.098 120.570 0.036 0.000 2.548 224 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 224 I C -1.018 175.104 176.117 0.008 0.000 1.103 224 I CA -0.640 60.689 61.300 0.049 0.000 1.049 224 I CB 2.176 40.222 38.000 0.076 0.000 1.232 224 I HN 0.539 nan 8.210 nan 0.000 0.429 225 S N 6.480 122.166 115.700 -0.023 0.000 2.404 225 S HA 0.415 4.885 4.470 -0.000 0.000 0.309 225 S C 0.969 175.488 174.600 -0.135 0.000 1.076 225 S CA -0.561 57.580 58.200 -0.097 0.000 1.095 225 S CB 0.399 63.545 63.200 -0.090 0.000 0.972 225 S HN 0.601 nan 8.310 nan 0.000 0.484 226 L N 4.677 125.822 121.223 -0.129 0.000 2.376 226 L HA 0.008 4.348 4.340 -0.000 0.000 0.219 226 L C 1.984 178.691 176.870 -0.272 0.000 1.133 226 L CA 0.667 55.475 54.840 -0.054 0.000 0.816 226 L CB -0.551 41.619 42.059 0.185 0.000 0.933 226 L HN 0.770 nan 8.230 nan 0.000 0.449 227 Y N 1.427 121.148 120.300 -0.965 0.000 2.089 227 Y HA -0.301 4.248 4.550 -0.000 0.000 0.282 227 Y C 2.534 178.139 175.900 -0.491 0.000 1.139 227 Y CA 1.472 58.816 58.100 -1.260 0.000 1.123 227 Y CB -0.474 37.187 38.460 -1.332 0.000 0.980 227 Y HN 0.065 nan 8.280 nan 0.000 0.493 228 A N 0.761 123.223 122.820 -0.597 0.000 1.908 228 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 228 A C 2.470 179.849 177.584 -0.342 0.000 1.181 228 A CA 1.828 53.563 52.037 -0.502 0.000 0.627 228 A CB -1.242 17.621 19.000 -0.230 0.000 0.818 228 A HN 0.652 nan 8.150 nan 0.000 0.445 229 L N -1.369 119.714 121.223 -0.234 0.000 1.973 229 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 229 L C 2.830 179.628 176.870 -0.121 0.000 1.073 229 L CA 1.871 56.627 54.840 -0.141 0.000 0.746 229 L CB -0.245 41.768 42.059 -0.077 0.000 0.891 229 L HN 0.423 nan 8.230 nan 0.000 0.433 230 M N -1.321 118.235 119.600 -0.073 0.000 2.236 230 M HA -0.207 4.273 4.480 -0.000 0.000 0.266 230 M C 2.158 178.452 176.300 -0.010 0.000 1.070 230 M CA 1.601 56.907 55.300 0.011 0.000 1.137 230 M CB -0.094 32.594 32.600 0.147 0.000 1.378 230 M HN 0.309 nan 8.290 nan 0.000 0.426 231 Q N -0.088 119.662 119.800 -0.084 0.000 2.297 231 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 231 Q C 1.509 177.382 176.000 -0.211 0.000 0.931 231 Q CA 0.766 56.517 55.803 -0.088 0.000 0.885 231 Q CB 0.521 29.257 28.738 -0.004 0.000 0.991 231 Q HN 0.109 nan 8.270 nan 0.000 0.498 232 K N -1.145 119.041 120.400 -0.357 0.000 2.348 232 K HA 0.274 4.594 4.320 -0.000 0.000 0.194 232 K C 0.945 177.433 176.600 -0.187 0.000 1.052 232 K CA 0.859 56.959 56.287 -0.312 0.000 1.004 232 K CB 0.980 33.203 32.500 -0.462 0.000 0.873 232 K HN 0.290 nan 8.250 nan 0.000 0.523 233 G N 2.320 111.021 108.800 -0.166 0.000 2.141 233 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 233 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 233 G C -0.498 174.336 174.900 -0.109 0.000 0.984 233 G CA 0.117 45.150 45.100 -0.112 0.000 0.660 233 G HN 0.283 nan 8.290 nan 0.000 0.525 234 D N 0.917 121.237 120.400 -0.133 0.000 2.435 234 D HA 0.363 5.002 4.640 -0.000 0.000 0.230 234 D C 1.824 178.060 176.300 -0.106 0.000 1.215 234 D CA -0.453 53.479 54.000 -0.114 0.000 0.947 234 D CB -0.150 40.576 40.800 -0.123 0.000 1.048 234 D HN 0.268 nan 8.370 nan 0.000 0.512 235 L N 2.548 123.713 121.223 -0.096 0.000 2.610 235 L HA -0.029 4.310 4.340 -0.000 0.000 0.232 235 L C 1.960 178.749 176.870 -0.134 0.000 1.149 235 L CA 0.263 55.041 54.840 -0.104 0.000 0.872 235 L CB -0.341 41.665 42.059 -0.088 0.000 0.992 235 L HN 0.310 nan 8.230 nan 0.000 0.447 236 T N -0.733 113.749 114.554 -0.121 0.000 2.881 236 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 236 T C 1.883 176.467 174.700 -0.192 0.000 1.068 236 T CA 1.058 63.078 62.100 -0.134 0.000 1.131 236 T CB -0.042 68.777 68.868 -0.080 0.000 0.871 236 T HN 0.328 nan 8.240 nan 0.000 0.479 237 Q N 0.796 120.511 119.800 -0.142 0.000 2.378 237 Q HA 0.159 4.499 4.340 -0.000 0.000 0.205 237 Q C 0.885 176.809 176.000 -0.126 0.000 0.954 237 Q CA 0.266 56.020 55.803 -0.082 0.000 0.901 237 Q CB -0.321 28.389 28.738 -0.047 0.000 0.981 237 Q HN 0.368 nan 8.270 nan 0.000 0.483 238 N N 0.762 119.331 118.700 -0.220 0.000 2.524 238 N HA 0.111 4.851 4.740 -0.000 0.000 0.283 238 N C -1.270 174.011 175.510 -0.381 0.000 1.142 238 N CA 0.092 53.039 53.050 -0.172 0.000 0.984 238 N CB 0.504 38.923 38.487 -0.114 0.000 1.155 238 N HN -0.000 nan 8.380 nan 0.000 0.467 239 H N 0.171 119.220 119.070 -0.035 0.000 2.961 239 H HA 0.413 4.968 4.556 -0.000 0.000 0.371 239 H C -0.926 174.358 175.328 -0.073 0.000 1.190 239 H CA -0.804 55.222 56.048 -0.036 0.000 1.138 239 H CB 1.355 31.105 29.762 -0.020 0.000 1.816 239 H HN 0.352 nan 8.280 nan 0.000 0.551 240 L N 2.397 123.640 121.223 0.034 0.000 2.371 240 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 240 L C -1.166 175.557 176.870 -0.246 0.000 1.124 240 L CA 0.015 54.774 54.840 -0.134 0.000 0.816 240 L CB 0.198 42.153 42.059 -0.173 0.000 1.129 240 L HN 0.471 nan 8.230 nan 0.000 0.448 241 L N 5.172 126.211 121.223 -0.307 0.000 2.331 241 L HA 0.499 4.839 4.340 -0.000 0.000 0.275 241 L C -1.101 175.536 176.870 -0.388 0.000 1.022 241 L CA -0.649 54.049 54.840 -0.236 0.000 0.812 241 L CB 1.294 43.300 42.059 -0.089 0.000 1.257 241 L HN 0.507 nan 8.230 nan 0.000 0.435 242 Y N -0.624 119.680 120.300 0.006 0.000 2.602 242 Y HA 0.324 4.874 4.550 -0.000 0.000 0.342 242 Y C 0.277 176.216 175.900 0.064 0.000 1.029 242 Y CA -1.061 57.078 58.100 0.064 0.000 1.080 242 Y CB 1.165 39.659 38.460 0.056 0.000 1.284 242 Y HN 0.512 nan 8.280 nan 0.000 0.485 243 H N 0.265 119.476 119.070 0.234 0.000 3.001 243 H HA 0.289 4.845 4.556 -0.000 0.000 0.334 243 H C 0.885 176.312 175.328 0.165 0.000 1.034 243 H CA 1.000 57.130 56.048 0.138 0.000 1.420 243 H CB 0.525 30.354 29.762 0.111 0.000 1.405 243 H HN 0.901 nan 8.280 nan 0.000 0.593 244 G N 3.205 112.076 108.800 0.118 0.000 2.254 244 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.225 244 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.225 244 G C -0.156 174.879 174.900 0.225 0.000 1.003 244 G CA 0.107 45.320 45.100 0.188 0.000 0.622 244 G HN 0.728 nan 8.290 nan 0.000 0.507 245 D N 0.870 121.374 120.400 0.173 0.000 2.571 245 D HA 0.351 4.991 4.640 -0.000 0.000 0.231 245 D C 0.785 177.221 176.300 0.227 0.000 1.133 245 D CA 0.740 54.856 54.000 0.193 0.000 0.862 245 D CB 0.500 41.394 40.800 0.158 0.000 1.179 245 D HN 0.462 nan 8.370 nan 0.000 0.474 246 I N 2.251 122.949 120.570 0.214 0.000 2.433 246 I HA 0.207 4.376 4.170 -0.000 0.000 0.292 246 I C -0.611 175.618 176.117 0.187 0.000 1.001 246 I CA -1.005 60.437 61.300 0.236 0.000 1.119 246 I CB 1.626 39.737 38.000 0.185 0.000 1.289 246 I HN 0.045 nan 8.210 nan 0.000 0.438 247 L N 7.857 129.195 121.223 0.193 0.000 2.324 247 L HA 0.479 4.819 4.340 -0.000 0.000 0.274 247 L C -1.340 175.657 176.870 0.211 0.000 1.012 247 L CA -0.254 54.681 54.840 0.159 0.000 0.859 247 L CB 0.801 42.920 42.059 0.101 0.000 1.224 247 L HN 0.378 nan 8.230 nan 0.000 0.429 248 F N 5.899 125.885 119.950 0.060 0.000 2.427 248 F HA 0.643 5.170 4.527 -0.000 0.000 0.346 248 F C -0.636 175.197 175.800 0.055 0.000 1.120 248 F CA -0.793 57.240 58.000 0.056 0.000 1.033 248 F CB 1.009 40.038 39.000 0.048 0.000 1.126 248 F HN 0.314 nan 8.300 nan 0.000 0.462 249 I N 8.902 129.031 120.570 -0.736 0.000 2.307 249 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 249 I C -2.274 173.263 176.117 -0.967 0.000 1.021 249 I CA -2.362 58.584 61.300 -0.591 0.000 1.224 249 I CB 0.926 38.768 38.000 -0.263 0.000 1.376 249 I HN 0.430 nan 8.210 nan 0.000 0.470 250 P HA 0.246 nan 4.420 nan 0.000 0.275 250 P C -0.534 176.680 177.300 -0.144 0.000 1.228 250 P CA -0.523 62.369 63.100 -0.347 0.000 0.786 250 P CB 0.774 32.459 31.700 -0.026 0.000 0.927 251 S N 1.144 116.821 115.700 -0.038 0.000 2.645 251 S HA 0.148 4.618 4.470 -0.000 0.000 0.266 251 S C 1.065 175.663 174.600 -0.004 0.000 1.258 251 S CA -0.504 57.685 58.200 -0.018 0.000 0.990 251 S CB 0.107 63.313 63.200 0.011 0.000 0.967 251 S HN 0.498 nan 8.310 nan 0.000 0.556 252 N N 0.110 118.799 118.700 -0.019 0.000 2.571 252 N HA -0.066 4.674 4.740 -0.000 0.000 0.189 252 N C 0.244 175.730 175.510 -0.041 0.000 1.154 252 N CA 0.538 53.569 53.050 -0.032 0.000 0.907 252 N CB -0.680 37.779 38.487 -0.045 0.000 0.977 252 N HN 0.561 nan 8.380 nan 0.000 0.449 253 D N 1.111 121.505 120.400 -0.010 0.000 2.228 253 D HA -0.168 4.471 4.640 -0.000 0.000 0.203 253 D C 0.418 176.715 176.300 -0.006 0.000 0.988 253 D CA 1.384 55.386 54.000 0.003 0.000 0.864 253 D CB -0.208 40.618 40.800 0.043 0.000 0.928 253 D HN 0.647 nan 8.370 nan 0.000 0.469 254 D N -0.705 119.693 120.400 -0.004 0.000 2.368 254 D HA -0.003 4.637 4.640 -0.000 0.000 0.218 254 D C 0.442 176.630 176.300 -0.187 0.000 1.112 254 D CA -0.107 53.882 54.000 -0.019 0.000 0.834 254 D CB -0.560 40.306 40.800 0.110 0.000 0.953 254 D HN 0.174 nan 8.370 nan 0.000 0.505 255 L N 0.676 121.781 121.223 -0.197 0.000 2.783 255 L HA 0.262 4.601 4.340 -0.000 0.000 0.235 255 L C 0.142 176.804 176.870 -0.348 0.000 1.260 255 L CA -0.443 54.253 54.840 -0.240 0.000 1.184 255 L CB 0.054 42.034 42.059 -0.132 0.000 1.472 255 L HN -0.221 nan 8.230 nan 0.000 0.426 256 K N 1.428 121.466 120.400 -0.604 0.000 2.205 256 K HA 0.579 4.899 4.320 -0.000 0.000 0.279 256 K C -0.505 175.658 176.600 -0.729 0.000 1.027 256 K CA -0.465 55.403 56.287 -0.699 0.000 0.932 256 K CB 2.883 34.882 32.500 -0.836 0.000 1.032 256 K HN -0.030 nan 8.250 nan 0.000 0.466 257 V N 4.315 123.811 119.914 -0.697 0.000 2.569 257 V HA 0.347 4.467 4.120 -0.000 0.000 0.301 257 V C -1.112 174.684 176.094 -0.497 0.000 1.044 257 V CA -0.909 61.091 62.300 -0.500 0.000 0.874 257 V CB 1.079 32.772 31.823 -0.217 0.000 1.002 257 V HN 0.498 nan 8.190 nan 0.000 0.424 258 F N 3.733 123.723 119.950 0.066 0.000 2.404 258 F HA 0.596 5.122 4.527 -0.000 0.000 0.354 258 F C 0.200 176.058 175.800 0.096 0.000 1.122 258 F CA -0.941 57.109 58.000 0.084 0.000 1.080 258 F CB 1.612 40.676 39.000 0.106 0.000 1.131 258 F HN 0.166 nan 8.300 nan 0.000 0.471 259 V N 5.661 125.711 119.914 0.227 0.000 2.311 259 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 259 V C 0.037 176.233 176.094 0.170 0.000 1.022 259 V CA -0.448 61.954 62.300 0.170 0.000 0.830 259 V CB 0.738 32.618 31.823 0.095 0.000 1.012 259 V HN 0.772 nan 8.190 nan 0.000 0.452 260 M N 3.083 122.807 119.600 0.208 0.000 2.716 260 M HA 0.885 5.365 4.480 -0.000 0.000 0.307 260 M C 0.648 176.998 176.300 0.084 0.000 1.223 260 M CA -0.094 55.330 55.300 0.207 0.000 0.871 260 M CB 2.414 35.197 32.600 0.305 0.000 1.739 260 M HN 0.815 nan 8.290 nan 0.000 0.475 261 G N 1.065 109.868 108.800 0.006 0.000 2.378 261 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.198 261 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.198 261 G C -1.070 173.724 174.900 -0.177 0.000 1.223 261 G CA -0.706 44.201 45.100 -0.321 0.000 1.088 261 G HN 0.699 nan 8.290 nan 0.000 0.530 262 E N 0.664 120.728 120.200 -0.227 0.000 1.842 262 E HA 0.458 4.808 4.350 -0.000 0.000 0.278 262 E C 0.455 177.006 176.600 -0.081 0.000 1.171 262 E CA 0.403 56.739 56.400 -0.108 0.000 1.127 262 E CB -0.075 29.572 29.700 -0.089 0.000 1.100 262 E HN 1.420 nan 8.360 nan 0.000 0.456 263 V N 0.045 119.928 119.914 -0.051 0.000 2.962 263 V HA 0.661 4.781 4.120 -0.000 0.000 0.313 263 V C 1.495 177.582 176.094 -0.012 0.000 1.099 263 V CA -0.446 61.836 62.300 -0.030 0.000 0.971 263 V CB 1.403 33.214 31.823 -0.021 0.000 1.028 263 V HN 0.333 nan 8.190 nan 0.000 0.430 264 G N 0.902 109.697 108.800 -0.008 0.000 2.596 264 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.223 264 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.223 264 G C 0.603 175.506 174.900 0.005 0.000 1.120 264 G CA 1.758 46.857 45.100 -0.002 0.000 0.752 264 G HN 1.052 nan 8.290 nan 0.000 0.596 265 K N -0.417 119.988 120.400 0.009 0.000 2.635 265 K HA 0.224 4.544 4.320 -0.000 0.000 0.266 265 K C -0.874 175.743 176.600 0.029 0.000 1.033 265 K CA -0.415 55.883 56.287 0.018 0.000 0.919 265 K CB 0.886 33.396 32.500 0.017 0.000 1.289 265 K HN 0.158 nan 8.250 nan 0.000 0.463 266 Q N 2.020 121.843 119.800 0.038 0.000 2.289 266 Q HA 0.243 4.583 4.340 -0.000 0.000 0.273 266 Q C -0.790 175.252 176.000 0.070 0.000 1.029 266 Q CA 0.352 56.191 55.803 0.060 0.000 0.896 266 Q CB 1.211 29.991 28.738 0.070 0.000 1.182 266 Q HN 0.549 nan 8.270 nan 0.000 0.385 267 S N 1.048 116.801 115.700 0.088 0.000 2.607 267 S HA 0.448 4.918 4.470 -0.000 0.000 0.273 267 S C -0.822 173.856 174.600 0.129 0.000 1.148 267 S CA -0.906 57.347 58.200 0.088 0.000 0.833 267 S CB 2.071 65.302 63.200 0.052 0.000 1.130 267 S HN 0.461 nan 8.310 nan 0.000 0.470 268 T N 2.114 116.745 114.554 0.128 0.000 2.875 268 T HA 0.673 5.023 4.350 -0.000 0.000 0.284 268 T C -0.571 174.122 174.700 -0.012 0.000 0.995 268 T CA -0.427 61.745 62.100 0.119 0.000 1.060 268 T CB 0.220 69.214 68.868 0.211 0.000 0.967 268 T HN 0.341 nan 8.240 nan 0.000 0.476 269 L N 2.105 123.250 121.223 -0.130 0.000 2.309 269 L HA 0.645 4.985 4.340 -0.000 0.000 0.261 269 L C -0.223 176.535 176.870 -0.187 0.000 1.021 269 L CA -1.134 53.630 54.840 -0.126 0.000 0.823 269 L CB 2.290 44.289 42.059 -0.100 0.000 1.366 269 L HN 0.401 nan 8.230 nan 0.000 0.423 270 K N 1.500 121.821 120.400 -0.133 0.000 2.375 270 K HA 0.617 4.937 4.320 -0.000 0.000 0.249 270 K C -1.114 175.419 176.600 -0.111 0.000 0.942 270 K CA -0.744 55.459 56.287 -0.139 0.000 0.806 270 K CB 2.702 35.142 32.500 -0.100 0.000 1.227 270 K HN 0.476 nan 8.250 nan 0.000 0.430 271 M N 2.077 121.609 119.600 -0.113 0.000 2.250 271 M HA 0.092 4.572 4.480 -0.000 0.000 0.344 271 M C 0.208 176.473 176.300 -0.060 0.000 1.150 271 M CA -0.377 54.873 55.300 -0.083 0.000 1.147 271 M CB 0.437 32.986 32.600 -0.085 0.000 1.498 271 M HN 0.663 nan 8.290 nan 0.000 0.461 272 D N 1.238 121.609 120.400 -0.049 0.000 2.507 272 D HA 0.217 4.857 4.640 -0.000 0.000 0.280 272 D C 0.650 176.941 176.300 -0.014 0.000 1.219 272 D CA -0.423 53.548 54.000 -0.050 0.000 1.085 272 D CB 0.472 41.237 40.800 -0.058 0.000 1.134 272 D HN 0.453 nan 8.370 nan 0.000 0.583 273 R N -0.929 119.542 120.500 -0.049 0.000 2.152 273 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 273 R C 2.026 178.469 176.300 0.238 0.000 1.117 273 R CA 1.410 57.534 56.100 0.040 0.000 0.981 273 R CB -0.255 29.793 30.300 -0.420 0.000 0.870 273 R HN 0.596 nan 8.270 nan 0.000 0.451 274 S N -0.931 114.812 115.700 0.073 0.000 2.522 274 S HA 0.159 4.628 4.470 -0.000 0.000 0.227 274 S C 1.146 175.719 174.600 -0.046 0.000 0.986 274 S CA 0.233 58.449 58.200 0.026 0.000 0.929 274 S CB 0.183 63.386 63.200 0.005 0.000 0.769 274 S HN 0.533 nan 8.310 nan 0.000 0.529 275 G N 0.896 109.677 108.800 -0.031 0.000 2.475 275 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.223 275 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.223 275 G C -0.605 174.256 174.900 -0.065 0.000 1.201 275 G CA -0.164 44.894 45.100 -0.071 0.000 0.962 275 G HN 0.956 nan 8.290 nan 0.000 0.586 276 M N 0.674 120.228 119.600 -0.076 0.000 2.373 276 M HA 0.553 5.032 4.480 -0.000 0.000 0.290 276 M C -0.239 176.031 176.300 -0.050 0.000 1.143 276 M CA 0.082 55.348 55.300 -0.057 0.000 0.949 276 M CB 2.016 34.581 32.600 -0.058 0.000 1.756 276 M HN 1.442 nan 8.290 nan 0.000 0.494 277 T N 0.947 115.489 114.554 -0.020 0.000 2.945 277 T HA 0.409 4.759 4.350 -0.000 0.000 0.286 277 T C 0.671 175.410 174.700 0.064 0.000 1.025 277 T CA -0.995 61.114 62.100 0.015 0.000 1.039 277 T CB 1.536 70.413 68.868 0.015 0.000 1.068 277 T HN 0.684 nan 8.240 nan 0.000 0.497 278 L N 1.780 123.091 121.223 0.148 0.000 2.021 278 L HA -0.087 4.252 4.340 -0.000 0.000 0.215 278 L C 2.742 179.644 176.870 0.054 0.000 1.074 278 L CA 2.671 57.590 54.840 0.131 0.000 0.760 278 L CB -1.641 40.494 42.059 0.126 0.000 0.889 278 L HN 0.968 nan 8.230 nan 0.000 0.433 279 A N -0.856 121.988 122.820 0.040 0.000 1.873 279 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 279 A C 2.332 179.922 177.584 0.011 0.000 1.193 279 A CA 2.104 54.151 52.037 0.016 0.000 0.629 279 A CB -0.917 18.090 19.000 0.013 0.000 0.826 279 A HN 0.647 nan 8.150 nan 0.000 0.447 280 E N -0.259 119.947 120.200 0.010 0.000 2.085 280 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 280 E C 2.109 178.710 176.600 0.001 0.000 0.994 280 E CA 1.229 57.630 56.400 0.000 0.000 0.801 280 E CB -0.313 29.383 29.700 -0.008 0.000 0.743 280 E HN 0.547 nan 8.360 nan 0.000 0.453 281 A N 1.054 123.880 122.820 0.011 0.000 1.883 281 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 281 A C 2.221 179.814 177.584 0.014 0.000 1.186 281 A CA 1.575 53.621 52.037 0.015 0.000 0.624 281 A CB -0.771 18.250 19.000 0.036 0.000 0.822 281 A HN 0.332 nan 8.150 nan 0.000 0.444 282 L N -0.881 120.349 121.223 0.012 0.000 2.017 282 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 282 L C 2.865 179.735 176.870 -0.000 0.000 1.073 282 L CA 1.188 56.031 54.840 0.004 0.000 0.745 282 L CB -0.946 41.111 42.059 -0.004 0.000 0.894 282 L HN 0.488 nan 8.230 nan 0.000 0.432 283 G N -0.280 108.520 108.800 -0.001 0.000 2.432 283 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.219 283 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.219 283 G C 1.328 176.226 174.900 -0.003 0.000 1.135 283 G CA 0.668 45.766 45.100 -0.004 0.000 0.767 283 G HN 0.323 nan 8.290 nan 0.000 0.550 284 N N 1.039 119.737 118.700 -0.003 0.000 2.331 284 N HA 0.029 4.769 4.740 -0.000 0.000 0.180 284 N C 1.881 177.392 175.510 0.002 0.000 1.019 284 N CA 0.912 53.959 53.050 -0.004 0.000 0.881 284 N CB -0.213 38.269 38.487 -0.009 0.000 0.972 284 N HN 0.286 nan 8.380 nan 0.000 0.435 285 A N 0.374 123.197 122.820 0.006 0.000 2.359 285 A HA 0.155 4.475 4.320 -0.000 0.000 0.240 285 A C 0.112 177.699 177.584 0.006 0.000 1.306 285 A CA -0.119 51.924 52.037 0.011 0.000 0.898 285 A CB -0.595 18.416 19.000 0.018 0.000 0.956 285 A HN 0.285 nan 8.150 nan 0.000 0.497 286 E N -1.991 118.210 120.200 0.002 0.000 2.868 286 E HA -0.163 4.187 4.350 -0.000 0.000 0.278 286 E C 0.603 177.201 176.600 -0.003 0.000 1.009 286 E CA 0.559 56.959 56.400 -0.001 0.000 0.856 286 E CB -1.977 27.724 29.700 0.001 0.000 1.428 286 E HN 1.918 nan 8.360 nan 0.000 0.423 287 G N -0.346 108.451 108.800 -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 -0.052 174.841 174.900 -0.013 0.000 1.427 287 G CA -0.404 44.691 45.100 -0.009 0.000 0.873 287 G HN 0.267 nan 8.290 nan 0.000 0.580 288 I N 0.892 121.451 120.570 -0.019 0.000 2.598 288 I HA 0.152 4.322 4.170 -0.000 0.000 0.284 288 I C 1.508 177.611 176.117 -0.023 0.000 1.140 288 I CA 0.333 61.617 61.300 -0.027 0.000 1.420 288 I CB 1.041 39.021 38.000 -0.033 0.000 1.387 288 I HN 0.595 nan 8.210 nan 0.000 0.553 289 S N 5.945 121.631 115.700 -0.024 0.000 2.714 289 S HA -0.049 4.421 4.470 -0.000 0.000 0.318 289 S C 1.268 175.858 174.600 -0.017 0.000 1.219 289 S CA -0.378 57.811 58.200 -0.018 0.000 1.175 289 S CB 0.210 63.399 63.200 -0.018 0.000 0.961 289 S HN 0.512 nan 8.310 nan 0.000 0.518 290 Q N 3.529 123.321 119.800 -0.013 0.000 2.291 290 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 290 Q C 1.100 177.095 176.000 -0.009 0.000 0.970 290 Q CA 1.349 57.145 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 0.770 nan 8.270 nan 0.000 0.455 291 E N -1.160 119.035 120.200 -0.007 0.000 2.472 291 E HA 0.126 4.476 4.350 -0.000 0.000 0.196 291 E C 1.046 177.644 176.600 -0.003 0.000 1.033 291 E CA 0.323 56.721 56.400 -0.004 0.000 0.886 291 E CB 0.422 30.120 29.700 -0.003 0.000 0.944 291 E HN 0.237 nan 8.360 nan 0.000 0.492 292 M N -0.811 118.786 119.600 -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 -0.105 55.193 55.300 -0.003 0.000 1.088 292 M CB 1.144 33.743 32.600 -0.001 0.000 2.060 292 M HN -0.057 nan 8.290 nan 0.000 0.695 293 S N 0.432 116.126 115.700 -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 -0.006 0.000 1.299 293 S CA -0.532 57.659 58.200 -0.015 0.000 1.048 293 S CB 1.149 64.332 63.200 -0.028 0.000 0.938 293 S HN 0.139 nan 8.310 nan 0.000 0.496 294 D N 2.260 122.663 120.400 0.006 0.000 2.402 294 D HA 0.443 5.083 4.640 -0.000 0.000 0.235 294 D C 1.108 177.409 176.300 0.001 0.000 1.226 294 D CA -0.142 53.867 54.000 0.016 0.000 0.918 294 D CB 0.505 41.331 40.800 0.045 0.000 1.043 294 D HN 0.678 nan 8.370 nan 0.000 0.506 295 A N 2.677 125.489 122.820 -0.015 0.000 2.178 295 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 295 A C 1.919 179.471 177.584 -0.054 0.000 1.157 295 A CA 1.561 53.577 52.037 -0.035 0.000 0.689 295 A CB -0.589 18.392 19.000 -0.031 0.000 0.787 295 A HN 0.576 nan 8.150 nan 0.000 0.465 296 T N -3.445 111.089 114.554 -0.034 0.000 3.194 296 T HA 0.324 4.674 4.350 -0.000 0.000 0.251 296 T C 0.743 175.391 174.700 -0.087 0.000 1.132 296 T CA 0.578 62.649 62.100 -0.048 0.000 1.028 296 T CB -0.107 68.757 68.868 -0.006 0.000 0.976 296 T HN 0.511 nan 8.240 nan 0.000 0.535 297 G N 1.263 110.007 108.800 -0.092 0.000 4.138 297 G HA2 0.595 4.554 3.960 -0.000 0.000 0.335 297 G HA3 0.595 4.554 3.960 -0.000 0.000 0.335 297 G C -0.638 174.102 174.900 -0.266 0.000 1.517 297 G CA -0.659 44.374 45.100 -0.111 0.000 0.960 297 G HN 0.548 nan 8.290 nan 0.000 0.493 298 I N 1.476 121.672 120.570 -0.623 0.000 2.382 298 I HA 0.498 4.668 4.170 -0.000 0.000 0.286 298 I C -0.985 174.780 176.117 -0.586 0.000 1.002 298 I CA -0.745 60.320 61.300 -0.392 0.000 1.135 298 I CB 1.545 39.405 38.000 -0.233 0.000 1.288 298 I HN 0.149 nan 8.210 nan 0.000 0.448 299 F N 5.292 125.299 119.950 0.096 0.000 2.551 299 F HA 0.581 5.108 4.527 -0.000 0.000 0.316 299 F C -0.195 175.688 175.800 0.138 0.000 1.089 299 F CA -1.061 57.014 58.000 0.124 0.000 0.915 299 F CB 1.947 41.053 39.000 0.176 0.000 1.186 299 F HN -0.061 nan 8.300 nan 0.000 0.456 300 V N 3.568 123.673 119.914 0.319 0.000 2.409 300 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 300 V C -0.636 175.690 176.094 0.388 0.000 1.020 300 V CA -0.819 61.669 62.300 0.314 0.000 0.848 300 V CB 1.667 33.632 31.823 0.236 0.000 0.990 300 V HN 0.530 nan 8.190 nan 0.000 0.430 301 V N 6.014 126.116 119.914 0.314 0.000 2.318 301 V HA 0.482 4.602 4.120 -0.000 0.000 0.271 301 V C 0.221 176.471 176.094 0.259 0.000 1.030 301 V CA -0.555 61.896 62.300 0.252 0.000 0.844 301 V CB 1.016 32.939 31.823 0.167 0.000 1.015 301 V HN 0.859 nan 8.190 nan 0.000 0.460 302 R N 4.507 125.175 120.500 0.279 0.000 2.320 302 R HA 0.350 4.690 4.340 -0.000 0.000 0.319 302 R C 0.084 176.496 176.300 0.186 0.000 0.969 302 R CA -0.477 55.778 56.100 0.258 0.000 0.857 302 R CB 0.962 31.466 30.300 0.340 0.000 1.160 302 R HN 0.833 nan 8.270 nan 0.000 0.491 303 Q N 3.837 123.728 119.800 0.151 0.000 2.304 303 Q HA -0.039 4.300 4.340 -0.000 0.000 0.301 303 Q C -1.181 174.874 176.000 0.091 0.000 1.063 303 Q CA 0.312 56.177 55.803 0.102 0.000 0.947 303 Q CB 0.694 29.481 28.738 0.083 0.000 1.201 303 Q HN 0.526 nan 8.270 nan 0.000 0.389 304 L N 3.866 125.130 121.223 0.068 0.000 2.322 304 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 304 L C -1.205 175.688 176.870 0.039 0.000 1.012 304 L CA -0.214 54.662 54.840 0.060 0.000 0.815 304 L CB 1.977 44.074 42.059 0.062 0.000 1.295 304 L HN 0.683 nan 8.230 nan 0.000 0.438 305 K N 1.875 122.296 120.400 0.035 0.000 2.553 305 K HA 0.595 4.915 4.320 -0.000 0.000 0.250 305 K C -0.280 176.333 176.600 0.021 0.000 0.953 305 K CA -0.132 56.169 56.287 0.023 0.000 0.800 305 K CB 1.807 34.319 32.500 0.020 0.000 1.243 305 K HN 0.793 nan 8.250 nan 0.000 0.435 306 G N 2.130 110.940 108.800 0.016 0.000 2.131 306 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.201 306 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.201 306 G C -0.425 174.486 174.900 0.018 0.000 1.000 306 G CA -0.086 45.023 45.100 0.015 0.000 0.680 306 G HN 0.632 nan 8.290 nan 0.000 0.514 307 D N -0.975 119.436 120.400 0.019 0.000 2.341 307 D HA 0.617 5.257 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 -0.352 53.662 54.000 0.023 0.000 0.905 307 D CB 0.684 41.500 40.800 0.027 0.000 1.202 307 D HN 0.053 nan 8.370 nan 0.000 0.426 308 R N 0.123 120.634 120.500 0.019 0.000 2.189 308 R HA 0.097 4.437 4.340 -0.000 0.000 0.203 308 R C 1.444 177.751 176.300 0.013 0.000 1.012 308 R CA 1.060 57.169 56.100 0.014 0.000 1.015 308 R CB 0.027 30.337 30.300 0.015 0.000 0.938 308 R HN 0.555 nan 8.270 nan 0.000 0.472 309 T N -3.366 111.197 114.554 0.015 0.000 3.186 309 T HA 0.312 4.661 4.350 -0.000 0.000 0.257 309 T C 1.120 175.828 174.700 0.012 0.000 1.029 309 T CA 0.164 62.272 62.100 0.013 0.000 0.916 309 T CB 0.545 69.421 68.868 0.013 0.000 1.041 309 T HN 0.290 nan 8.240 nan 0.000 0.562 310 G N 1.786 110.593 108.800 0.011 0.000 2.148 310 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 310 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 310 G C -0.036 174.870 174.900 0.010 0.000 0.981 310 G CA -0.270 44.835 45.100 0.008 0.000 0.670 310 G HN 0.556 nan 8.290 nan 0.000 0.528 311 K N 0.574 120.984 120.400 0.016 0.000 2.276 311 K HA 0.494 4.813 4.320 -0.000 0.000 0.283 311 K C 1.634 178.246 176.600 0.021 0.000 1.044 311 K CA -0.152 56.148 56.287 0.021 0.000 0.944 311 K CB 1.207 33.726 32.500 0.031 0.000 1.012 311 K HN 0.588 nan 8.250 nan 0.000 0.472 312 I N -1.656 118.923 120.570 0.015 0.000 3.708 312 I HA 0.306 4.476 4.170 -0.000 0.000 0.302 312 I C 0.331 176.464 176.117 0.027 0.000 1.255 312 I CA -0.137 61.168 61.300 0.009 0.000 1.362 312 I CB 0.663 38.652 38.000 -0.018 0.000 1.100 312 I HN 0.297 nan 8.210 nan 0.000 0.434 313 A N 0.933 123.776 122.820 0.038 0.000 2.517 313 A HA 0.587 4.906 4.320 -0.000 0.000 0.297 313 A C -1.719 175.902 177.584 0.063 0.000 1.050 313 A CA -0.623 51.449 52.037 0.058 0.000 0.694 313 A CB 1.151 20.183 19.000 0.052 0.000 1.277 313 A HN 0.137 nan 8.150 nan 0.000 0.400 314 D N 1.216 121.662 120.400 0.076 0.000 2.210 314 D HA 0.599 5.239 4.640 -0.000 0.000 0.249 314 D C -0.339 175.935 176.300 -0.043 0.000 1.062 314 D CA 0.370 54.368 54.000 -0.004 0.000 0.891 314 D CB 1.479 42.222 40.800 -0.095 0.000 1.186 314 D HN 0.441 nan 8.370 nan 0.000 0.432 315 I N 1.662 122.151 120.570 -0.135 0.000 2.545 315 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 315 I C -1.040 174.986 176.117 -0.152 0.000 1.040 315 I CA -0.942 60.352 61.300 -0.010 0.000 1.068 315 I CB 1.515 39.573 38.000 0.097 0.000 1.251 315 I HN 0.191 nan 8.210 nan 0.000 0.424 316 Y N 4.194 124.609 120.300 0.191 0.000 2.345 316 Y HA 0.366 4.916 4.550 -0.000 0.000 0.331 316 Y C 0.066 175.976 175.900 0.017 0.000 0.959 316 Y CA -0.641 57.511 58.100 0.088 0.000 1.204 316 Y CB 1.376 39.783 38.460 -0.088 0.000 1.135 316 Y HN 0.474 nan 8.280 nan 0.000 0.477 317 Q N 3.565 123.436 119.800 0.119 0.000 2.243 317 Q HA 0.539 4.878 4.340 -0.000 0.000 0.252 317 Q C -1.819 174.065 176.000 -0.194 0.000 0.909 317 Q CA -0.946 54.770 55.803 -0.146 0.000 0.922 317 Q CB 1.454 30.175 28.738 -0.027 0.000 1.215 317 Q HN 0.752 nan 8.270 nan 0.000 0.427 318 L N 3.913 124.932 121.223 -0.339 0.000 2.346 318 L HA 0.441 4.781 4.340 -0.000 0.000 0.274 318 L C -1.064 175.671 176.870 -0.224 0.000 1.007 318 L CA -0.322 54.381 54.840 -0.228 0.000 0.818 318 L CB 1.812 43.742 42.059 -0.215 0.000 1.284 318 L HN 0.676 nan 8.230 nan 0.000 0.424 319 N N 3.721 122.342 118.700 -0.133 0.000 3.091 319 N HA 0.346 5.086 4.740 -0.000 0.000 0.255 319 N C -0.491 174.974 175.510 -0.075 0.000 1.204 319 N CA 0.021 53.011 53.050 -0.098 0.000 0.990 319 N CB 0.987 39.439 38.487 -0.059 0.000 1.260 319 N HN 0.694 nan 8.380 nan 0.000 0.502 320 A N 2.373 125.142 122.820 -0.085 0.000 2.929 320 A HA 0.098 4.418 4.320 -0.000 0.000 0.279 320 A C 1.344 178.900 177.584 -0.046 0.000 1.418 320 A CA -0.295 51.704 52.037 -0.062 0.000 1.035 320 A CB -0.250 18.708 19.000 -0.069 0.000 1.047 320 A HN 0.676 nan 8.150 nan 0.000 0.609 321 Q N -0.001 119.776 119.800 -0.038 0.000 2.472 321 Q HA -0.069 4.271 4.340 -0.000 0.000 0.208 321 Q C -0.389 175.599 176.000 -0.020 0.000 0.958 321 Q CA 0.543 56.331 55.803 -0.026 0.000 0.932 321 Q CB 0.223 28.949 28.738 -0.019 0.000 1.007 321 Q HN 0.561 nan 8.270 nan 0.000 0.508 322 D N -0.868 119.518 120.400 -0.022 0.000 2.461 322 D HA 0.229 4.869 4.640 -0.000 0.000 0.240 322 D C -0.053 176.235 176.300 -0.020 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 2.703 125.512 122.820 -0.018 0.000 2.272 323 A HA -0.125 4.195 4.320 -0.000 0.000 0.213 323 A C 1.942 179.517 177.584 -0.015 0.000 1.183 323 A CA 1.508 53.534 52.037 -0.018 0.000 0.719 323 A CB -0.341 18.650 19.000 -0.015 0.000 0.771 323 A HN 0.540 nan 8.150 nan 0.000 0.484 324 S N -0.129 115.563 115.700 -0.013 0.000 2.377 324 S HA 0.102 4.572 4.470 -0.000 0.000 0.223 324 S C 2.037 176.631 174.600 -0.011 0.000 1.030 324 S CA 0.845 59.039 58.200 -0.010 0.000 0.970 324 S CB -0.678 62.518 63.200 -0.007 0.000 0.830 324 S HN 0.880 nan 8.310 nan 0.000 0.473 325 A N 1.277 124.087 122.820 -0.017 0.000 2.131 325 A HA 0.069 4.389 4.320 -0.000 0.000 0.220 325 A C 2.040 179.608 177.584 -0.026 0.000 1.158 325 A CA 1.532 53.556 52.037 -0.022 0.000 0.665 325 A CB -0.828 18.153 19.000 -0.031 0.000 0.795 325 A HN 0.495 nan 8.150 nan 0.000 0.460 326 M N -0.733 118.853 119.600 -0.024 0.000 2.632 326 M HA -0.000 4.480 4.480 -0.000 0.000 0.256 326 M C 1.696 177.989 176.300 -0.011 0.000 1.080 326 M CA 0.731 56.017 55.300 -0.023 0.000 1.084 326 M CB -0.496 32.092 32.600 -0.020 0.000 1.439 326 M HN 0.204 nan 8.290 nan 0.000 0.509 327 V N -0.538 119.372 119.914 -0.007 0.000 2.626 327 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 327 V C 1.892 177.992 176.094 0.010 0.000 1.067 327 V CA 1.547 63.848 62.300 0.002 0.000 1.081 327 V CB -0.210 31.615 31.823 0.003 0.000 0.686 327 V HN 0.555 nan 8.190 nan 0.000 0.468 328 L N 0.143 121.369 121.223 0.006 0.000 2.109 328 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 328 L C 2.648 179.543 176.870 0.042 0.000 1.086 328 L CA 1.386 56.239 54.840 0.021 0.000 0.760 328 L CB -1.210 40.852 42.059 0.005 0.000 0.910 328 L HN 0.458 nan 8.230 nan 0.000 0.437 329 G N -0.151 108.658 108.800 0.014 0.000 2.479 329 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 329 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 329 G C 1.655 176.596 174.900 0.067 0.000 1.115 329 G CA 1.370 46.489 45.100 0.032 0.000 0.757 329 G HN 0.466 nan 8.290 nan 0.000 0.560 330 T N -2.184 112.395 114.554 0.043 0.000 3.081 330 T HA 0.170 4.520 4.350 -0.000 0.000 0.255 330 T C 1.533 176.253 174.700 0.034 0.000 1.113 330 T CA 0.971 63.090 62.100 0.032 0.000 1.082 330 T CB 0.080 68.958 68.868 0.016 0.000 0.939 330 T HN 0.409 nan 8.240 nan 0.000 0.506 331 E N -0.211 120.023 120.200 0.056 0.000 2.548 331 E HA 0.286 4.636 4.350 -0.000 0.000 0.206 331 E C -0.868 175.775 176.600 0.071 0.000 1.005 331 E CA -0.506 55.919 56.400 0.042 0.000 0.951 331 E CB 0.375 30.096 29.700 0.036 0.000 1.035 331 E HN 0.504 nan 8.360 nan 0.000 0.470 332 F N 2.831 122.742 119.950 -0.065 0.000 2.334 332 F HA 0.216 4.743 4.527 -0.000 0.000 0.367 332 F C -0.092 175.649 175.800 -0.099 0.000 1.115 332 F CA -0.936 57.007 58.000 -0.096 0.000 1.116 332 F CB 0.719 39.657 39.000 -0.105 0.000 1.230 332 F HN -0.226 nan 8.300 nan 0.000 0.484 333 Q N 6.851 126.282 119.800 -0.615 0.000 2.296 333 Q HA 0.263 4.603 4.340 -0.000 0.000 0.263 333 Q C -0.162 175.459 176.000 -0.631 0.000 1.026 333 Q CA 0.009 55.526 55.803 -0.476 0.000 0.912 333 Q CB 1.296 29.814 28.738 -0.365 0.000 1.198 333 Q HN 0.738 nan 8.270 nan 0.000 0.407 334 L N 1.837 122.888 121.223 -0.285 0.000 2.475 334 L HA 0.237 4.577 4.340 -0.000 0.000 0.253 334 L C 0.602 177.379 176.870 -0.155 0.000 1.198 334 L CA -0.196 54.553 54.840 -0.151 0.000 0.814 334 L CB 0.410 42.461 42.059 -0.014 0.000 1.134 334 L HN 0.467 nan 8.230 nan 0.000 0.478 335 Q N 0.284 120.032 119.800 -0.086 0.000 2.421 335 Q HA 0.371 4.711 4.340 -0.000 0.000 0.280 335 Q C -2.496 173.472 176.000 -0.053 0.000 1.085 335 Q CA -2.011 53.748 55.803 -0.073 0.000 0.807 335 Q CB 2.336 31.042 28.738 -0.053 0.000 1.405 335 Q HN 0.287 nan 8.270 nan 0.000 0.419 336 P HA -0.131 nan 4.420 nan 0.000 0.257 336 P C -1.274 175.999 177.300 -0.045 0.000 1.162 336 P CA 1.139 64.115 63.100 -0.206 0.000 0.762 336 P CB -0.017 31.589 31.700 -0.158 0.000 0.753 337 Y N -0.266 120.044 120.300 0.017 0.000 4.838 337 Y HA -0.212 4.338 4.550 -0.000 0.000 0.247 337 Y C 0.570 176.614 175.900 0.241 0.000 1.009 337 Y CA 0.289 58.504 58.100 0.192 0.000 2.046 337 Y CB -2.712 35.874 38.460 0.210 0.000 1.549 337 Y HN 0.359 nan 8.280 nan 0.000 0.651 338 D N 0.883 121.422 120.400 0.231 0.000 2.362 338 D HA 0.518 5.158 4.640 -0.000 0.000 0.242 338 D C 0.594 177.094 176.300 0.333 0.000 1.132 338 D CA 0.186 54.335 54.000 0.249 0.000 0.907 338 D CB 0.732 41.635 40.800 0.170 0.000 1.195 338 D HN 0.208 nan 8.370 nan 0.000 0.429 339 I N 1.189 121.955 120.570 0.326 0.000 2.406 339 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 339 I C -0.453 175.839 176.117 0.292 0.000 0.999 339 I CA -0.989 60.514 61.300 0.338 0.000 1.124 339 I CB 1.881 40.051 38.000 0.283 0.000 1.289 339 I HN -0.112 nan 8.210 nan 0.000 0.441 340 V N 6.976 127.052 119.914 0.271 0.000 2.370 340 V HA 0.313 4.433 4.120 -0.000 0.000 0.279 340 V C -1.035 175.234 176.094 0.293 0.000 1.029 340 V CA -0.475 61.970 62.300 0.242 0.000 0.870 340 V CB 1.472 33.389 31.823 0.157 0.000 0.984 340 V HN 0.504 nan 8.190 nan 0.000 0.451 341 Y N 4.593 125.006 120.300 0.188 0.000 2.442 341 Y HA 0.725 5.275 4.550 -0.000 0.000 0.344 341 Y C -0.701 175.341 175.900 0.237 0.000 0.976 341 Y CA -0.729 57.487 58.100 0.194 0.000 1.040 341 Y CB 2.090 40.660 38.460 0.184 0.000 1.228 341 Y HN 0.377 nan 8.280 nan 0.000 0.451 342 V N 4.678 124.270 119.914 -0.538 0.000 2.604 342 V HA 0.493 4.613 4.120 -0.000 0.000 0.305 342 V C -0.192 175.604 176.094 -0.497 0.000 1.043 342 V CA -0.717 61.395 62.300 -0.314 0.000 0.888 342 V CB 1.774 33.484 31.823 -0.189 0.000 0.995 342 V HN 0.875 nan 8.190 nan 0.000 0.429 343 T N 0.440 114.951 114.554 -0.071 0.000 2.918 343 T HA 0.502 4.852 4.350 -0.000 0.000 0.283 343 T C 0.066 174.778 174.700 0.020 0.000 1.001 343 T CA -0.517 61.617 62.100 0.057 0.000 1.041 343 T CB 1.342 70.384 68.868 0.289 0.000 1.028 343 T HN 0.587 nan 8.240 nan 0.000 0.511 344 T N 2.149 116.730 114.554 0.045 0.000 2.889 344 T HA 0.602 4.952 4.350 -0.000 0.000 0.291 344 T C 0.778 175.502 174.700 0.039 0.000 0.995 344 T CA -0.471 61.646 62.100 0.029 0.000 1.092 344 T CB 0.906 69.795 68.868 0.034 0.000 0.954 344 T HN 0.991 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 0.024 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