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 2p4j_1_D DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLCGAGFP LNQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDCKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVCW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDCY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSACH VHDEFRTAAV EGPFVTLDME DCGYN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.649 176.600 0.081 0.000 1.382 1 E CA 0.000 56.439 56.400 0.065 0.000 0.976 1 E CB 0.000 29.740 29.700 0.067 0.000 0.812 2 M N 1.742 121.385 119.600 0.071 0.000 2.435 2 M HA 0.190 4.669 4.480 -0.002 0.000 0.265 2 M C 0.726 177.054 176.300 0.047 0.000 1.104 2 M CA 0.328 55.675 55.300 0.079 0.000 1.140 2 M CB 0.713 33.365 32.600 0.086 0.000 1.372 2 M HN -0.105 nan 8.290 nan 0.000 0.456 3 V N 2.883 122.814 119.914 0.028 0.000 2.752 3 V HA -0.185 3.934 4.120 -0.002 0.000 0.306 3 V C 0.111 176.193 176.094 -0.020 0.000 1.099 3 V CA 1.063 63.366 62.300 0.004 0.000 1.240 3 V CB -0.041 31.777 31.823 -0.008 0.000 0.887 3 V HN 0.609 nan 8.190 nan 0.000 0.499 4 D N 2.419 122.803 120.400 -0.027 0.000 2.870 4 D HA -0.164 4.475 4.640 -0.002 0.000 0.228 4 D C 0.686 176.943 176.300 -0.072 0.000 1.147 4 D CA 1.224 55.194 54.000 -0.049 0.000 0.757 4 D CB -1.147 39.617 40.800 -0.058 0.000 1.091 4 D HN 0.917 nan 8.370 nan 0.000 0.429 5 N N 0.228 118.902 118.700 -0.043 0.000 2.276 5 N HA 0.046 4.784 4.740 -0.002 0.000 0.212 5 N C 0.066 175.561 175.510 -0.026 0.000 1.127 5 N CA 0.031 53.058 53.050 -0.039 0.000 0.834 5 N CB 0.212 38.724 38.487 0.042 0.000 1.014 5 N HN 0.340 nan 8.380 nan 0.000 0.491 6 L N -0.081 121.109 121.223 -0.056 0.000 2.333 6 L HA 0.598 4.936 4.340 -0.002 0.000 0.269 6 L C 0.244 177.000 176.870 -0.190 0.000 1.010 6 L CA -0.937 53.844 54.840 -0.098 0.000 0.818 6 L CB 2.013 44.045 42.059 -0.044 0.000 1.306 6 L HN -0.070 nan 8.230 nan 0.000 0.430 7 R N 0.130 120.349 120.500 -0.469 0.000 2.855 7 R HA 0.658 4.996 4.340 -0.002 0.000 0.266 7 R C -0.366 175.470 176.300 -0.773 0.000 1.034 7 R CA -0.593 55.147 56.100 -0.599 0.000 0.944 7 R CB 2.004 31.935 30.300 -0.616 0.000 1.219 7 R HN 0.843 nan 8.270 nan 0.000 0.474 8 G N 1.557 110.106 108.800 -0.419 0.000 2.455 8 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.169 8 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.169 8 G C 0.492 175.169 174.900 -0.372 0.000 1.074 8 G CA 0.129 45.038 45.100 -0.319 0.000 0.796 8 G HN 0.614 nan 8.290 nan 0.000 0.489 9 K N -0.197 120.099 120.400 -0.174 0.000 2.001 9 K HA -0.043 4.276 4.320 -0.002 0.000 0.214 9 K C 1.937 178.448 176.600 -0.149 0.000 1.050 9 K CA 1.906 58.136 56.287 -0.095 0.000 0.934 9 K CB -0.095 32.352 32.500 -0.089 0.000 0.718 9 K HN 0.303 nan 8.250 nan 0.000 0.443 10 S N -0.273 115.333 115.700 -0.158 0.000 2.663 10 S HA 0.227 4.696 4.470 -0.002 0.000 0.243 10 S C 0.117 174.640 174.600 -0.129 0.000 1.009 10 S CA -0.301 57.813 58.200 -0.143 0.000 0.988 10 S CB 1.242 64.360 63.200 -0.137 0.000 0.896 10 S HN 0.480 nan 8.310 nan 0.000 0.502 11 G N 0.580 109.280 108.800 -0.166 0.000 2.516 11 G HA2 0.245 4.203 3.960 -0.002 0.000 0.276 11 G HA3 0.245 4.203 3.960 -0.002 0.000 0.276 11 G C -0.084 174.746 174.900 -0.117 0.000 1.390 11 G CA -0.237 44.795 45.100 -0.112 0.000 1.050 11 G HN 0.223 nan 8.290 nan 0.000 0.519 12 Q N 0.549 120.333 119.800 -0.027 0.000 2.936 12 Q HA 0.421 4.759 4.340 -0.002 0.000 0.383 12 Q C 0.359 176.465 176.000 0.176 0.000 1.167 12 Q CA 0.293 56.116 55.803 0.034 0.000 1.038 12 Q CB 0.305 29.057 28.738 0.025 0.000 1.409 12 Q HN 1.060 nan 8.270 nan 0.000 0.448 13 G N 0.525 109.290 108.800 -0.059 0.000 2.453 13 G HA2 -0.090 3.868 3.960 -0.002 0.000 0.665 13 G HA3 -0.090 3.868 3.960 -0.002 0.000 0.665 13 G C -1.609 173.146 174.900 -0.242 0.000 1.411 13 G CA -1.107 43.928 45.100 -0.108 0.000 0.889 13 G HN 0.179 nan 8.290 nan 0.000 0.651 14 Y N 0.858 121.113 120.300 -0.075 0.000 2.326 14 Y HA 0.640 5.188 4.550 -0.003 0.000 0.337 14 Y C 0.701 176.530 175.900 -0.118 0.000 1.023 14 Y CA -0.196 57.819 58.100 -0.141 0.000 1.143 14 Y CB 1.295 39.675 38.460 -0.132 0.000 1.183 14 Y HN 0.745 nan 8.280 nan 0.000 0.485 15 Y N 0.446 120.769 120.300 0.038 0.000 2.545 15 Y HA 0.798 5.346 4.550 -0.003 0.000 0.348 15 Y C -1.638 174.279 175.900 0.027 0.000 1.002 15 Y CA -1.858 56.238 58.100 -0.006 0.000 1.039 15 Y CB 0.893 39.376 38.460 0.038 0.000 1.271 15 Y HN 0.385 nan 8.280 nan 0.000 0.467 16 V N 2.167 122.205 119.914 0.206 0.000 2.628 16 V HA 0.390 4.508 4.120 -0.002 0.000 0.306 16 V C -0.542 175.663 176.094 0.185 0.000 1.045 16 V CA -0.769 61.615 62.300 0.140 0.000 0.905 16 V CB 1.637 33.486 31.823 0.042 0.000 0.997 16 V HN 0.991 nan 8.190 nan 0.000 0.436 17 E N 5.610 125.922 120.200 0.187 0.000 2.338 17 E HA 0.453 4.801 4.350 -0.002 0.000 0.272 17 E C -0.745 175.901 176.600 0.076 0.000 1.029 17 E CA -0.152 56.339 56.400 0.152 0.000 0.872 17 E CB 0.865 30.672 29.700 0.178 0.000 1.015 17 E HN 0.711 nan 8.360 nan 0.000 0.417 18 M N 1.656 121.285 119.600 0.048 0.000 2.716 18 M HA 0.350 4.829 4.480 -0.002 0.000 0.278 18 M C -0.861 175.449 176.300 0.017 0.000 1.281 18 M CA -0.852 54.457 55.300 0.016 0.000 0.814 18 M CB 2.585 35.184 32.600 -0.003 0.000 1.719 18 M HN 0.621 nan 8.290 nan 0.000 0.457 19 T N -0.498 114.065 114.554 0.015 0.000 2.909 19 T HA 0.848 5.197 4.350 -0.002 0.000 0.299 19 T C -0.926 173.784 174.700 0.015 0.000 1.073 19 T CA -0.801 61.305 62.100 0.010 0.000 0.999 19 T CB 1.732 70.606 68.868 0.009 0.000 1.098 19 T HN 0.786 nan 8.240 nan 0.000 0.477 20 V N -1.675 118.229 119.914 -0.016 0.000 2.971 20 V HA 0.977 5.095 4.120 -0.002 0.000 0.309 20 V C 0.366 176.476 176.094 0.027 0.000 1.130 20 V CA 0.097 62.370 62.300 -0.045 0.000 0.964 20 V CB 0.813 32.455 31.823 -0.302 0.000 1.029 20 V HN 2.235 nan 8.190 nan 0.000 0.427 21 G N 2.874 111.728 108.800 0.091 0.000 2.829 21 G HA2 0.150 4.108 3.960 -0.002 0.000 0.628 21 G HA3 0.150 4.108 3.960 -0.002 0.000 0.628 21 G C -0.349 174.614 174.900 0.105 0.000 1.412 21 G CA -0.232 44.962 45.100 0.157 0.000 0.864 21 G HN 2.050 nan 8.290 nan 0.000 0.544 22 S N 2.235 117.997 115.700 0.104 0.000 2.647 22 S HA 0.735 5.203 4.470 -0.002 0.000 0.300 22 S C -2.060 172.575 174.600 0.058 0.000 1.129 22 S CA -0.620 57.621 58.200 0.069 0.000 1.029 22 S CB 2.747 65.984 63.200 0.061 0.000 1.007 22 S HN 0.850 nan 8.310 nan 0.000 0.484 23 P HA 0.279 nan 4.420 nan 0.000 0.273 23 P C -2.923 174.400 177.300 0.039 0.000 1.250 23 P CA -1.603 61.517 63.100 0.033 0.000 0.793 23 P CB -0.922 30.790 31.700 0.020 0.000 1.011 24 P HA 0.113 nan 4.420 nan 0.000 0.262 24 P C -0.465 176.847 177.300 0.021 0.000 1.199 24 P CA 0.709 63.824 63.100 0.026 0.000 0.763 24 P CB 0.013 31.721 31.700 0.014 0.000 0.790 25 Q N 1.857 121.673 119.800 0.028 0.000 2.314 25 Q HA 0.278 4.617 4.340 -0.002 0.000 0.259 25 Q C -0.157 175.844 176.000 0.001 0.000 0.951 25 Q CA -0.351 55.462 55.803 0.018 0.000 0.909 25 Q CB 0.951 29.722 28.738 0.056 0.000 1.236 25 Q HN 0.350 nan 8.270 nan 0.000 0.444 26 T N 3.888 118.438 114.554 -0.007 0.000 2.832 26 T HA 0.469 4.818 4.350 -0.002 0.000 0.296 26 T C -0.301 174.392 174.700 -0.011 0.000 0.968 26 T CA -0.131 61.966 62.100 -0.004 0.000 1.107 26 T CB 0.240 69.108 68.868 0.001 0.000 0.916 26 T HN 0.342 nan 8.240 nan 0.000 0.517 27 L N 3.480 124.704 121.223 0.001 0.000 2.455 27 L HA 0.431 4.769 4.340 -0.002 0.000 0.264 27 L C -0.125 176.761 176.870 0.027 0.000 0.968 27 L CA -0.936 53.904 54.840 0.001 0.000 0.827 27 L CB 2.131 44.187 42.059 -0.004 0.000 1.317 27 L HN 0.563 nan 8.230 nan 0.000 0.407 28 N N 3.450 122.150 118.700 -0.001 0.000 2.430 28 N HA 0.426 5.164 4.740 -0.002 0.000 0.265 28 N C -1.000 174.565 175.510 0.092 0.000 1.100 28 N CA -0.429 52.621 53.050 -0.001 0.000 0.961 28 N CB 1.049 39.346 38.487 -0.317 0.000 1.075 28 N HN 0.278 nan 8.380 nan 0.000 0.478 29 I N 3.161 123.816 120.570 0.142 0.000 2.378 29 I HA 0.189 4.357 4.170 -0.002 0.000 0.291 29 I C -0.015 176.131 176.117 0.048 0.000 0.992 29 I CA -0.852 60.522 61.300 0.123 0.000 1.154 29 I CB 1.326 39.391 38.000 0.107 0.000 1.315 29 I HN 0.413 nan 8.210 nan 0.000 0.448 30 L N 7.879 129.011 121.223 -0.152 0.000 2.477 30 L HA 0.124 4.462 4.340 -0.002 0.000 0.272 30 L C -0.100 176.608 176.870 -0.269 0.000 1.157 30 L CA 0.296 54.865 54.840 -0.453 0.000 0.889 30 L CB 0.624 41.929 42.059 -1.257 0.000 1.158 30 L HN 0.335 nan 8.230 nan 0.000 0.473 31 V N 5.202 125.011 119.914 -0.175 0.000 2.439 31 V HA 0.169 4.287 4.120 -0.002 0.000 0.271 31 V C -0.158 175.839 176.094 -0.161 0.000 1.040 31 V CA -0.112 62.097 62.300 -0.153 0.000 1.002 31 V CB 0.740 32.501 31.823 -0.103 0.000 1.000 31 V HN 0.822 nan 8.190 nan 0.000 0.477 32 D N 2.988 123.296 120.400 -0.154 0.000 2.473 32 D HA 0.283 4.922 4.640 -0.002 0.000 0.253 32 D C 0.933 177.201 176.300 -0.054 0.000 1.233 32 D CA -0.197 53.743 54.000 -0.102 0.000 0.908 32 D CB 1.712 42.453 40.800 -0.098 0.000 1.170 32 D HN 0.577 nan 8.370 nan 0.000 0.558 33 T N 0.043 114.575 114.554 -0.037 0.000 3.129 33 T HA 0.190 4.538 4.350 -0.002 0.000 0.251 33 T C 1.422 176.243 174.700 0.202 0.000 1.117 33 T CA 0.140 62.261 62.100 0.036 0.000 1.034 33 T CB 0.275 69.066 68.868 -0.128 0.000 0.968 33 T HN 0.308 nan 8.240 nan 0.000 0.526 34 G N 0.924 109.821 108.800 0.161 0.000 3.434 34 G HA2 0.469 4.428 3.960 -0.002 0.000 0.258 34 G HA3 0.469 4.428 3.960 -0.002 0.000 0.258 34 G C 0.164 175.195 174.900 0.218 0.000 1.128 34 G CA 0.045 45.287 45.100 0.237 0.000 0.792 34 G HN 0.764 nan 8.290 nan 0.000 0.539 35 S N -2.059 113.721 115.700 0.133 0.000 2.625 35 S HA 0.609 5.077 4.470 -0.002 0.000 0.271 35 S C -0.192 174.439 174.600 0.052 0.000 1.161 35 S CA -0.436 57.827 58.200 0.105 0.000 0.820 35 S CB 1.724 65.121 63.200 0.328 0.000 1.137 35 S HN -0.065 nan 8.310 nan 0.000 0.470 36 S N 0.412 116.140 115.700 0.045 0.000 2.855 36 S HA 0.403 4.871 4.470 -0.002 0.000 0.249 36 S C -0.500 174.186 174.600 0.143 0.000 1.033 36 S CA -0.472 57.766 58.200 0.062 0.000 1.038 36 S CB -0.506 62.704 63.200 0.016 0.000 0.960 36 S HN 0.656 nan 8.310 nan 0.000 0.548 37 N N 0.999 119.829 118.700 0.216 0.000 2.384 37 N HA 0.548 5.286 4.740 -0.002 0.000 0.301 37 N C -1.390 174.343 175.510 0.371 0.000 1.133 37 N CA -0.526 52.705 53.050 0.302 0.000 0.853 37 N CB 1.253 39.972 38.487 0.387 0.000 1.241 37 N HN 0.281 nan 8.380 nan 0.000 0.502 38 F N 1.207 121.244 119.950 0.146 0.000 2.426 38 F HA 0.758 5.284 4.527 -0.003 0.000 0.348 38 F C -0.732 175.072 175.800 0.008 0.000 1.124 38 F CA -0.601 57.430 58.000 0.052 0.000 1.008 38 F CB 0.624 39.649 39.000 0.042 0.000 1.139 38 F HN 0.506 nan 8.300 nan 0.000 0.452 39 A N 5.273 127.970 122.820 -0.204 0.000 2.572 39 A HA 0.765 5.084 4.320 -0.002 0.000 0.295 39 A C -1.634 175.705 177.584 -0.408 0.000 1.072 39 A CA -0.523 51.226 52.037 -0.480 0.000 0.691 39 A CB 1.743 20.239 19.000 -0.841 0.000 1.291 39 A HN 1.064 nan 8.150 nan 0.000 0.404 40 V N -1.176 118.528 119.914 -0.350 0.000 3.049 40 V HA 0.941 5.059 4.120 -0.002 0.000 0.309 40 V C 0.348 176.465 176.094 0.038 0.000 1.148 40 V CA -0.304 61.934 62.300 -0.104 0.000 0.990 40 V CB 1.327 33.039 31.823 -0.184 0.000 1.039 40 V HN 1.840 nan 8.190 nan 0.000 0.430 41 G N 0.932 109.847 108.800 0.190 0.000 2.365 41 G HA2 0.550 4.509 3.960 -0.002 0.000 0.249 41 G HA3 0.550 4.509 3.960 -0.002 0.000 0.249 41 G C 0.379 175.352 174.900 0.122 0.000 1.288 41 G CA 0.091 45.284 45.100 0.156 0.000 0.887 41 G HN 1.910 nan 8.290 nan 0.000 0.524 42 A N 1.406 124.255 122.820 0.048 0.000 2.749 42 A HA 0.793 5.112 4.320 -0.002 0.000 0.299 42 A C 0.528 178.013 177.584 -0.166 0.000 1.105 42 A CA 0.473 52.518 52.037 0.013 0.000 0.987 42 A CB -0.082 18.889 19.000 -0.048 0.000 1.180 42 A HN 1.971 nan 8.150 nan 0.000 0.528 43 A N 0.438 123.020 122.820 -0.396 0.000 2.599 43 A HA 0.735 5.053 4.320 -0.002 0.000 0.294 43 A C -3.356 173.636 177.584 -0.986 0.000 1.055 43 A CA -1.149 50.472 52.037 -0.695 0.000 0.683 43 A CB 0.845 19.666 19.000 -0.298 0.000 1.278 43 A HN 0.074 nan 8.150 nan 0.000 0.412 44 P HA 0.245 nan 4.420 nan 0.000 0.268 44 P C -1.019 176.159 177.300 -0.204 0.000 1.205 44 P CA 0.638 63.417 63.100 -0.535 0.000 0.771 44 P CB 0.480 32.017 31.700 -0.272 0.000 0.858 45 H N 3.205 122.142 119.070 -0.221 0.000 2.974 45 H HA 0.238 4.792 4.556 -0.003 0.000 0.366 45 H C -2.114 173.086 175.328 -0.214 0.000 1.155 45 H CA -1.749 54.169 56.048 -0.215 0.000 1.186 45 H CB 2.021 31.640 29.762 -0.238 0.000 1.799 45 H HN 0.048 nan 8.280 nan 0.000 0.541 46 P HA -0.146 nan 4.420 nan 0.000 0.218 46 P C 0.782 178.108 177.300 0.043 0.000 1.154 46 P CA 1.667 64.571 63.100 -0.327 0.000 0.872 46 P CB -0.045 31.192 31.700 -0.771 0.000 0.790 47 F N -1.966 118.170 119.950 0.310 0.000 2.645 47 F HA 0.219 4.745 4.527 -0.002 0.000 0.300 47 F C 0.602 176.347 175.800 -0.092 0.000 1.115 47 F CA -0.618 57.427 58.000 0.075 0.000 1.355 47 F CB 0.049 39.076 39.000 0.044 0.000 1.026 47 F HN -0.212 nan 8.300 nan 0.000 0.536 48 L N -0.109 121.152 121.223 0.064 0.000 2.343 48 L HA 0.329 4.667 4.340 -0.002 0.000 0.278 48 L C 0.435 177.334 176.870 0.047 0.000 0.996 48 L CA -0.741 54.071 54.840 -0.048 0.000 0.831 48 L CB 1.162 43.090 42.059 -0.217 0.000 1.232 48 L HN 0.014 nan 8.230 nan 0.000 0.413 49 H N 2.242 121.269 119.070 -0.072 0.000 2.524 49 H HA 0.074 4.628 4.556 -0.003 0.000 0.282 49 H C 0.179 175.454 175.328 -0.088 0.000 1.016 49 H CA 0.621 56.634 56.048 -0.059 0.000 1.270 49 H CB 0.181 29.900 29.762 -0.072 0.000 1.394 49 H HN 0.478 nan 8.280 nan 0.000 0.568 50 R N -1.088 119.408 120.500 -0.006 0.000 2.663 50 R HA 0.379 4.717 4.340 -0.002 0.000 0.267 50 R C -1.795 174.423 176.300 -0.137 0.000 1.038 50 R CA -1.095 54.895 56.100 -0.183 0.000 0.886 50 R CB 1.464 31.674 30.300 -0.151 0.000 1.249 50 R HN 0.078 nan 8.270 nan 0.000 0.463 51 Y N -1.528 118.744 120.300 -0.046 0.000 2.625 51 Y HA 0.484 5.032 4.550 -0.003 0.000 0.338 51 Y C -1.348 174.572 175.900 0.034 0.000 1.123 51 Y CA -1.816 56.262 58.100 -0.037 0.000 1.046 51 Y CB 0.576 38.990 38.460 -0.078 0.000 1.299 51 Y HN 0.581 nan 8.280 nan 0.000 0.464 52 Y N 2.869 123.220 120.300 0.085 0.000 2.587 52 Y HA 0.254 4.802 4.550 -0.002 0.000 0.344 52 Y C -0.363 175.564 175.900 0.045 0.000 1.061 52 Y CA -0.694 57.404 58.100 -0.002 0.000 1.370 52 Y CB 0.499 38.921 38.460 -0.064 0.000 1.163 52 Y HN 0.686 nan 8.280 nan 0.000 0.527 53 Q N 7.368 127.130 119.800 -0.065 0.000 2.571 53 Q HA 0.215 4.554 4.340 -0.002 0.000 0.222 53 Q C 1.085 176.834 176.000 -0.418 0.000 1.167 53 Q CA -0.331 55.367 55.803 -0.176 0.000 0.966 53 Q CB 0.707 29.404 28.738 -0.068 0.000 1.274 53 Q HN 0.806 nan 8.270 nan 0.000 0.552 54 R N 0.984 120.991 120.500 -0.822 0.000 2.094 54 R HA -0.233 4.105 4.340 -0.002 0.000 0.239 54 R C 1.657 177.710 176.300 -0.412 0.000 1.137 54 R CA 1.743 57.277 56.100 -0.943 0.000 0.943 54 R CB 0.006 29.483 30.300 -1.372 0.000 0.850 54 R HN 0.597 nan 8.270 nan 0.000 0.433 55 Q N 0.315 119.949 119.800 -0.276 0.000 2.376 55 Q HA -0.151 4.187 4.340 -0.002 0.000 0.211 55 Q C 1.487 177.456 176.000 -0.052 0.000 0.986 55 Q CA 0.944 56.684 55.803 -0.105 0.000 0.886 55 Q CB -0.059 28.633 28.738 -0.077 0.000 0.927 55 Q HN 0.442 nan 8.270 nan 0.000 0.457 56 L N -0.342 120.840 121.223 -0.068 0.000 2.628 56 L HA 0.179 4.518 4.340 -0.002 0.000 0.229 56 L C 0.607 177.490 176.870 0.022 0.000 1.137 56 L CA -0.268 54.561 54.840 -0.018 0.000 0.909 56 L CB 0.535 42.580 42.059 -0.024 0.000 1.137 56 L HN -0.119 nan 8.230 nan 0.000 0.470 57 S N -0.369 115.357 115.700 0.043 0.000 2.498 57 S HA 0.188 4.657 4.470 -0.002 0.000 0.324 57 S C 1.250 175.933 174.600 0.138 0.000 1.071 57 S CA -0.400 57.871 58.200 0.118 0.000 1.113 57 S CB 1.233 64.560 63.200 0.213 0.000 0.976 57 S HN 0.335 nan 8.310 nan 0.000 0.462 58 S N 3.277 119.039 115.700 0.102 0.000 2.419 58 S HA -0.135 4.333 4.470 -0.002 0.000 0.233 58 S C 1.637 176.296 174.600 0.099 0.000 1.016 58 S CA 1.567 59.820 58.200 0.087 0.000 0.974 58 S CB -1.031 62.204 63.200 0.059 0.000 0.786 58 S HN 0.879 nan 8.310 nan 0.000 0.492 59 T N -2.458 112.168 114.554 0.120 0.000 3.129 59 T HA 0.157 4.506 4.350 -0.002 0.000 0.251 59 T C 0.417 175.203 174.700 0.143 0.000 1.117 59 T CA -0.439 61.726 62.100 0.108 0.000 1.034 59 T CB -0.779 68.148 68.868 0.099 0.000 0.968 59 T HN 0.437 nan 8.240 nan 0.000 0.526 60 Y N 3.524 123.874 120.300 0.083 0.000 2.717 60 Y HA 0.296 4.845 4.550 -0.003 0.000 0.330 60 Y C 0.148 176.089 175.900 0.069 0.000 1.217 60 Y CA -1.057 57.103 58.100 0.100 0.000 1.506 60 Y CB 0.288 38.798 38.460 0.084 0.000 1.268 60 Y HN 0.089 nan 8.280 nan 0.000 0.561 61 R N 5.008 125.087 120.500 -0.703 0.000 2.480 61 R HA 0.189 4.527 4.340 -0.002 0.000 0.306 61 R C -1.364 174.390 176.300 -0.910 0.000 0.958 61 R CA -1.036 54.674 56.100 -0.651 0.000 0.861 61 R CB 1.294 31.449 30.300 -0.242 0.000 1.171 61 R HN 0.639 nan 8.270 nan 0.000 0.445 62 D N 3.799 123.767 120.400 -0.721 0.000 2.295 62 D HA 0.091 4.730 4.640 -0.002 0.000 0.248 62 D C 0.607 176.841 176.300 -0.110 0.000 1.154 62 D CA -0.197 53.609 54.000 -0.323 0.000 0.857 62 D CB 1.261 42.001 40.800 -0.100 0.000 1.117 62 D HN 0.499 nan 8.370 nan 0.000 0.468 63 L N 3.589 124.802 121.223 -0.017 0.000 2.592 63 L HA 0.187 4.525 4.340 -0.002 0.000 0.227 63 L C 0.890 177.778 176.870 0.031 0.000 1.127 63 L CA -0.169 54.678 54.840 0.012 0.000 0.884 63 L CB -0.126 41.958 42.059 0.042 0.000 1.065 63 L HN 0.387 nan 8.230 nan 0.000 0.457 64 R N 1.452 121.978 120.500 0.044 0.000 3.092 64 R HA -0.205 4.133 4.340 -0.002 0.000 0.245 64 R C -0.119 176.211 176.300 0.050 0.000 0.881 64 R CA 0.645 56.774 56.100 0.047 0.000 0.614 64 R CB -1.527 28.791 30.300 0.030 0.000 1.128 64 R HN 0.313 nan 8.270 nan 0.000 0.483 65 K N -0.050 120.389 120.400 0.066 0.000 2.561 65 K HA 0.366 4.684 4.320 -0.002 0.000 0.254 65 K C -0.286 176.364 176.600 0.084 0.000 0.942 65 K CA -0.115 56.211 56.287 0.065 0.000 0.818 65 K CB 1.727 34.264 32.500 0.061 0.000 1.306 65 K HN 0.202 nan 8.250 nan 0.000 0.435 66 G N 1.570 110.417 108.800 0.078 0.000 2.476 66 G HA2 0.506 4.464 3.960 -0.002 0.000 0.269 66 G HA3 0.506 4.464 3.960 -0.002 0.000 0.269 66 G C -1.209 173.758 174.900 0.112 0.000 1.195 66 G CA -0.493 44.665 45.100 0.097 0.000 0.843 66 G HN 0.382 nan 8.290 nan 0.000 0.545 67 V N 1.833 121.840 119.914 0.155 0.000 2.760 67 V HA 0.697 4.816 4.120 -0.002 0.000 0.309 67 V C -1.864 174.317 176.094 0.145 0.000 1.077 67 V CA -0.996 61.396 62.300 0.153 0.000 0.910 67 V CB 1.839 33.783 31.823 0.201 0.000 1.008 67 V HN 0.776 nan 8.190 nan 0.000 0.424 68 Y N 5.179 125.396 120.300 -0.137 0.000 2.409 68 Y HA 0.805 5.353 4.550 -0.003 0.000 0.343 68 Y C -1.073 174.500 175.900 -0.545 0.000 0.973 68 Y CA -0.722 57.201 58.100 -0.295 0.000 1.064 68 Y CB 2.209 40.556 38.460 -0.188 0.000 1.207 68 Y HN 0.444 nan 8.280 nan 0.000 0.452 69 V N 8.577 127.528 119.914 -1.606 0.000 2.509 69 V HA 0.404 4.523 4.120 -0.002 0.000 0.289 69 V C -2.616 172.481 176.094 -1.663 0.000 1.026 69 V CA -1.411 59.924 62.300 -1.609 0.000 0.872 69 V CB 1.839 32.552 31.823 -1.850 0.000 1.017 69 V HN 0.681 nan 8.190 nan 0.000 0.436 70 P HA 0.570 nan 4.420 nan 0.000 0.296 70 P C -1.711 175.257 177.300 -0.553 0.000 1.301 70 P CA -0.469 62.195 63.100 -0.727 0.000 0.862 70 P CB 1.640 33.112 31.700 -0.379 0.000 1.046 71 Y N -0.683 119.526 120.300 -0.151 0.000 2.630 71 Y HA 0.274 4.822 4.550 -0.003 0.000 0.337 71 Y C 2.268 178.165 175.900 -0.005 0.000 1.051 71 Y CA -0.419 57.658 58.100 -0.038 0.000 1.121 71 Y CB 0.700 39.190 38.460 0.049 0.000 1.299 71 Y HN 0.188 nan 8.280 nan 0.000 0.498 72 T N -0.141 114.526 114.554 0.189 0.000 2.721 72 T HA -0.260 4.088 4.350 -0.002 0.000 0.268 72 T C 0.425 175.184 174.700 0.097 0.000 1.038 72 T CA 1.740 63.897 62.100 0.095 0.000 1.145 72 T CB -0.158 68.743 68.868 0.055 0.000 0.858 72 T HN 0.498 nan 8.240 nan 0.000 0.459 73 Q N -0.137 119.742 119.800 0.132 0.000 2.695 73 Q HA 0.475 4.813 4.340 -0.002 0.000 0.246 73 Q C -0.566 175.537 176.000 0.171 0.000 0.961 73 Q CA -0.271 55.602 55.803 0.116 0.000 0.708 73 Q CB 0.714 29.495 28.738 0.071 0.000 1.282 73 Q HN 0.429 nan 8.270 nan 0.000 0.482 74 G N 2.656 111.577 108.800 0.202 0.000 2.515 74 G HA2 -0.017 3.941 3.960 -0.002 0.000 0.686 74 G HA3 -0.017 3.941 3.960 -0.002 0.000 0.686 74 G C -1.647 173.441 174.900 0.314 0.000 1.274 74 G CA -0.386 44.883 45.100 0.282 0.000 0.874 74 G HN 0.696 nan 8.290 nan 0.000 0.631 75 K N -0.932 119.604 120.400 0.228 0.000 2.607 75 K HA 0.754 5.072 4.320 -0.002 0.000 0.287 75 K C -0.974 175.558 176.600 -0.114 0.000 0.996 75 K CA -1.082 55.156 56.287 -0.082 0.000 0.876 75 K CB 1.711 34.095 32.500 -0.194 0.000 1.496 75 K HN 1.668 nan 8.250 nan 0.000 0.415 76 W N 0.383 121.482 121.300 -0.335 0.000 3.213 76 W HA 0.509 5.168 4.660 -0.003 0.000 0.318 76 W C -1.470 174.943 176.519 -0.177 0.000 1.248 76 W CA -0.590 56.579 57.345 -0.292 0.000 1.187 76 W CB 1.033 30.157 29.460 -0.561 0.000 1.403 76 W HN 0.582 nan 8.180 nan 0.000 0.556 77 E N 0.925 121.330 120.200 0.342 0.000 2.195 77 E HA 0.665 5.014 4.350 -0.002 0.000 0.271 77 E C -0.070 176.767 176.600 0.395 0.000 0.923 77 E CA -0.554 56.045 56.400 0.332 0.000 0.790 77 E CB 2.610 32.456 29.700 0.243 0.000 1.155 77 E HN 0.678 nan 8.360 nan 0.000 0.402 78 G N 1.691 110.722 108.800 0.385 0.000 2.782 78 G HA2 0.447 4.405 3.960 -0.002 0.000 0.304 78 G HA3 0.447 4.405 3.960 -0.002 0.000 0.304 78 G C -1.288 173.730 174.900 0.196 0.000 1.315 78 G CA -0.600 44.657 45.100 0.262 0.000 0.791 78 G HN 0.402 nan 8.290 nan 0.000 0.519 79 E N -0.257 120.029 120.200 0.144 0.000 2.234 79 E HA 0.456 4.804 4.350 -0.002 0.000 0.266 79 E C -0.647 176.045 176.600 0.153 0.000 0.877 79 E CA -0.533 55.948 56.400 0.135 0.000 0.758 79 E CB 2.694 32.457 29.700 0.106 0.000 1.170 79 E HN 0.278 nan 8.360 nan 0.000 0.415 80 L N 2.010 123.326 121.223 0.154 0.000 2.395 80 L HA 0.722 5.060 4.340 -0.002 0.000 0.269 80 L C 0.690 177.666 176.870 0.176 0.000 1.133 80 L CA -0.170 54.766 54.840 0.159 0.000 0.812 80 L CB 0.922 43.062 42.059 0.134 0.000 1.125 80 L HN 0.710 nan 8.230 nan 0.000 0.452 81 G N 0.360 109.279 108.800 0.197 0.000 2.548 81 G HA2 0.565 4.524 3.960 -0.002 0.000 0.301 81 G HA3 0.565 4.524 3.960 -0.002 0.000 0.301 81 G C -1.281 173.723 174.900 0.174 0.000 1.349 81 G CA -0.033 45.177 45.100 0.184 0.000 0.792 81 G HN 0.617 nan 8.290 nan 0.000 0.481 82 T N -2.072 112.554 114.554 0.121 0.000 2.896 82 T HA 0.787 5.136 4.350 -0.002 0.000 0.297 82 T C -1.613 173.196 174.700 0.182 0.000 1.108 82 T CA -0.551 61.633 62.100 0.140 0.000 1.004 82 T CB 2.951 71.865 68.868 0.077 0.000 1.159 82 T HN 0.687 nan 8.240 nan 0.000 0.499 83 D N 0.017 120.528 120.400 0.185 0.000 2.710 83 D HA 0.278 4.916 4.640 -0.002 0.000 0.276 83 D C -1.045 175.347 176.300 0.153 0.000 1.267 83 D CA -0.557 53.559 54.000 0.192 0.000 0.772 83 D CB 1.880 42.837 40.800 0.261 0.000 1.299 83 D HN 0.692 nan 8.370 nan 0.000 0.421 84 L N 1.326 122.627 121.223 0.129 0.000 2.319 84 L HA 0.443 4.782 4.340 -0.002 0.000 0.280 84 L C -0.049 176.892 176.870 0.118 0.000 1.099 84 L CA -0.526 54.378 54.840 0.107 0.000 0.828 84 L CB 1.040 43.146 42.059 0.078 0.000 1.150 84 L HN 0.054 nan 8.230 nan 0.000 0.442 85 V N 1.996 122.000 119.914 0.151 0.000 2.769 85 V HA 0.614 4.733 4.120 -0.002 0.000 0.312 85 V C -0.151 176.021 176.094 0.130 0.000 1.061 85 V CA -0.480 61.923 62.300 0.172 0.000 0.931 85 V CB 2.076 34.091 31.823 0.321 0.000 1.010 85 V HN 0.817 nan 8.190 nan 0.000 0.433 86 S N 3.169 118.920 115.700 0.084 0.000 2.540 86 S HA 0.691 5.160 4.470 -0.002 0.000 0.275 86 S C -0.841 173.775 174.600 0.026 0.000 1.123 86 S CA -0.498 57.734 58.200 0.053 0.000 0.907 86 S CB 1.769 64.982 63.200 0.022 0.000 1.081 86 S HN 0.563 nan 8.310 nan 0.000 0.476 87 I N 3.234 123.817 120.570 0.021 0.000 2.371 87 I HA 0.280 4.449 4.170 -0.002 0.000 0.282 87 I C -1.908 174.188 176.117 -0.036 0.000 1.031 87 I CA -2.275 59.026 61.300 0.002 0.000 1.180 87 I CB 1.437 39.453 38.000 0.027 0.000 1.336 87 I HN 0.386 nan 8.210 nan 0.000 0.467 88 P HA -0.219 nan 4.420 nan 0.000 0.219 88 P C 0.533 177.602 177.300 -0.385 0.000 1.161 88 P CA 1.686 64.620 63.100 -0.276 0.000 0.909 88 P CB 0.033 31.516 31.700 -0.362 0.000 0.793 89 H N -1.374 117.712 119.070 0.027 0.000 2.533 89 H HA 0.527 5.082 4.556 -0.002 0.000 0.281 89 H C 0.925 176.272 175.328 0.031 0.000 1.238 89 H CA 0.018 56.082 56.048 0.027 0.000 1.024 89 H CB -0.149 29.628 29.762 0.026 0.000 1.604 89 H HN 0.130 nan 8.280 nan 0.000 0.531 90 G N 1.038 109.886 108.800 0.081 0.000 3.135 90 G HA2 0.301 4.259 3.960 -0.002 0.000 0.278 90 G HA3 0.301 4.259 3.960 -0.002 0.000 0.278 90 G C -2.621 172.311 174.900 0.053 0.000 1.302 90 G CA -1.478 43.668 45.100 0.076 0.000 0.880 90 G HN -0.063 nan 8.290 nan 0.000 0.574 91 P HA 0.033 nan 4.420 nan 0.000 0.266 91 P C -0.494 176.811 177.300 0.008 0.000 1.215 91 P CA -0.256 62.860 63.100 0.027 0.000 0.763 91 P CB 0.574 32.284 31.700 0.017 0.000 0.806 92 N N 3.627 122.329 118.700 0.004 0.000 2.429 92 N HA 0.059 4.797 4.740 -0.002 0.000 0.298 92 N C -0.020 175.480 175.510 -0.017 0.000 1.256 92 N CA 0.363 53.409 53.050 -0.007 0.000 1.090 92 N CB -0.487 37.996 38.487 -0.005 0.000 1.477 92 N HN 0.288 nan 8.380 nan 0.000 0.491 93 V N -0.058 119.845 119.914 -0.018 0.000 3.080 93 V HA 0.727 4.845 4.120 -0.002 0.000 0.311 93 V C -0.338 175.747 176.094 -0.015 0.000 1.389 93 V CA -0.701 61.582 62.300 -0.029 0.000 1.049 93 V CB 1.999 33.791 31.823 -0.052 0.000 1.078 93 V HN 0.203 nan 8.190 nan 0.000 0.468 94 T N 0.958 115.499 114.554 -0.022 0.000 3.105 94 T HA 0.704 5.052 4.350 -0.002 0.000 0.321 94 T C -0.995 173.695 174.700 -0.017 0.000 1.135 94 T CA -0.033 62.067 62.100 -0.000 0.000 1.053 94 T CB 1.389 70.259 68.868 0.003 0.000 1.133 94 T HN 1.835 nan 8.240 nan 0.000 0.463 95 V N 1.405 121.324 119.914 0.009 0.000 2.962 95 V HA 0.776 4.895 4.120 -0.002 0.000 0.313 95 V C -0.458 175.657 176.094 0.036 0.000 1.099 95 V CA -1.436 60.847 62.300 -0.029 0.000 0.971 95 V CB 2.071 33.809 31.823 -0.142 0.000 1.028 95 V HN 0.853 nan 8.190 nan 0.000 0.430 96 R N 2.672 123.181 120.500 0.015 0.000 2.369 96 R HA 0.779 5.117 4.340 -0.002 0.000 0.310 96 R C -0.154 176.188 176.300 0.070 0.000 1.141 96 R CA 0.192 56.327 56.100 0.058 0.000 1.116 96 R CB 0.473 30.795 30.300 0.036 0.000 1.135 96 R HN 1.194 nan 8.270 nan 0.000 0.529 97 A N 3.496 126.411 122.820 0.158 0.000 2.299 97 A HA 0.449 4.767 4.320 -0.002 0.000 0.332 97 A C -0.593 177.145 177.584 0.257 0.000 1.131 97 A CA -0.996 51.168 52.037 0.213 0.000 0.844 97 A CB 0.789 20.035 19.000 0.409 0.000 1.251 97 A HN 0.730 nan 8.150 nan 0.000 0.486 98 N N -0.145 118.708 118.700 0.255 0.000 2.453 98 N HA 0.396 5.135 4.740 -0.002 0.000 0.253 98 N C -0.841 174.838 175.510 0.281 0.000 1.252 98 N CA 0.581 53.769 53.050 0.229 0.000 0.917 98 N CB 0.516 39.124 38.487 0.202 0.000 1.117 98 N HN 0.492 nan 8.380 nan 0.000 0.442 99 I N 0.584 121.254 120.570 0.167 0.000 2.571 99 I HA 0.230 4.399 4.170 -0.002 0.000 0.286 99 I C -0.588 175.542 176.117 0.021 0.000 1.134 99 I CA -0.889 60.406 61.300 -0.008 0.000 1.052 99 I CB 1.796 39.732 38.000 -0.107 0.000 1.237 99 I HN 0.379 nan 8.210 nan 0.000 0.435 100 A N 5.049 127.832 122.820 -0.061 0.000 2.350 100 A HA 0.720 5.039 4.320 -0.002 0.000 0.293 100 A C 0.460 177.953 177.584 -0.151 0.000 1.231 100 A CA -0.296 51.716 52.037 -0.042 0.000 0.883 100 A CB 0.364 19.331 19.000 -0.055 0.000 1.133 100 A HN 0.809 nan 8.150 nan 0.000 0.533 101 A N 4.267 127.083 122.820 -0.008 0.000 2.376 101 A HA 0.516 4.834 4.320 -0.002 0.000 0.298 101 A C 0.183 177.733 177.584 -0.056 0.000 1.271 101 A CA -0.327 51.712 52.037 0.003 0.000 0.926 101 A CB -0.491 18.520 19.000 0.019 0.000 1.141 101 A HN 0.774 nan 8.150 nan 0.000 0.539 102 I N 3.096 123.579 120.570 -0.144 0.000 2.598 102 I HA 0.070 4.238 4.170 -0.002 0.000 0.284 102 I C 1.549 177.682 176.117 0.028 0.000 1.140 102 I CA 0.614 61.848 61.300 -0.111 0.000 1.420 102 I CB 1.079 38.945 38.000 -0.223 0.000 1.387 102 I HN 0.833 nan 8.210 nan 0.000 0.553 103 T N 0.683 115.284 114.554 0.077 0.000 2.958 103 T HA 0.271 4.619 4.350 -0.002 0.000 0.256 103 T C 0.391 175.149 174.700 0.097 0.000 0.983 103 T CA -0.179 61.956 62.100 0.059 0.000 0.924 103 T CB 0.524 69.415 68.868 0.037 0.000 1.136 103 T HN 0.416 nan 8.240 nan 0.000 0.506 104 E N 1.948 122.238 120.200 0.150 0.000 2.278 104 E HA 0.568 4.916 4.350 -0.002 0.000 0.272 104 E C -1.245 175.483 176.600 0.213 0.000 0.890 104 E CA -0.343 56.155 56.400 0.164 0.000 0.770 104 E CB 2.261 32.042 29.700 0.135 0.000 1.212 104 E HN 0.489 nan 8.360 nan 0.000 0.415 105 S N 1.197 117.041 115.700 0.241 0.000 2.595 105 S HA 0.733 5.202 4.470 -0.002 0.000 0.281 105 S C -1.162 173.590 174.600 0.253 0.000 1.117 105 S CA -0.952 57.393 58.200 0.241 0.000 0.873 105 S CB 2.633 65.978 63.200 0.241 0.000 1.108 105 S HN 0.307 nan 8.310 nan 0.000 0.477 106 D N 0.145 120.689 120.400 0.240 0.000 2.616 106 D HA 0.353 4.991 4.640 -0.002 0.000 0.238 106 D C -0.856 175.594 176.300 0.248 0.000 1.354 106 D CA -0.414 53.722 54.000 0.226 0.000 0.970 106 D CB 0.560 41.460 40.800 0.167 0.000 1.369 106 D HN 0.709 nan 8.370 nan 0.000 0.585 107 K N 2.232 122.793 120.400 0.268 0.000 3.069 107 K HA -0.253 4.065 4.320 -0.002 0.000 0.267 107 K C 0.003 176.759 176.600 0.260 0.000 1.082 107 K CA 0.694 57.129 56.287 0.246 0.000 0.782 107 K CB -1.427 31.183 32.500 0.184 0.000 1.230 107 K HN 0.478 nan 8.250 nan 0.000 0.488 108 F N 0.203 120.205 119.950 0.087 0.000 2.387 108 F HA 0.261 4.787 4.527 -0.002 0.000 0.278 108 F C 0.687 176.458 175.800 -0.049 0.000 1.010 108 F CA 0.037 58.030 58.000 -0.013 0.000 1.236 108 F CB 0.270 39.193 39.000 -0.129 0.000 1.137 108 F HN -0.048 nan 8.300 nan 0.000 0.604 109 F N 2.269 122.237 119.950 0.030 0.000 2.529 109 F HA 0.232 4.757 4.527 -0.002 0.000 0.365 109 F C 0.099 175.780 175.800 -0.198 0.000 1.102 109 F CA 0.007 57.798 58.000 -0.347 0.000 1.271 109 F CB 0.253 39.047 39.000 -0.343 0.000 1.120 109 F HN -0.210 nan 8.300 nan 0.000 0.579 110 I N 3.136 123.487 120.570 -0.366 0.000 2.404 110 I HA 0.126 4.295 4.170 -0.002 0.000 0.293 110 I C 0.086 175.825 176.117 -0.629 0.000 0.992 110 I CA -0.666 60.414 61.300 -0.366 0.000 1.149 110 I CB 1.447 39.275 38.000 -0.287 0.000 1.315 110 I HN 0.595 nan 8.210 nan 0.000 0.446 111 N N 4.453 122.502 118.700 -1.085 0.000 2.468 111 N HA 0.050 4.788 4.740 -0.002 0.000 0.265 111 N C 1.001 176.188 175.510 -0.538 0.000 1.199 111 N CA 1.086 53.396 53.050 -1.234 0.000 0.928 111 N CB 0.614 38.203 38.487 -1.497 0.000 1.059 111 N HN 0.978 nan 8.380 nan 0.000 0.467 112 G N 1.797 110.382 108.800 -0.358 0.000 2.225 112 G HA2 -0.369 3.589 3.960 -0.002 0.000 0.254 112 G HA3 -0.369 3.589 3.960 -0.002 0.000 0.254 112 G C 0.929 175.700 174.900 -0.215 0.000 0.988 112 G CA 0.643 45.609 45.100 -0.224 0.000 0.625 112 G HN 0.790 nan 8.290 nan 0.000 0.527 113 S N 0.781 116.299 115.700 -0.304 0.000 2.507 113 S HA -0.032 4.436 4.470 -0.002 0.000 0.235 113 S C 1.532 175.986 174.600 -0.244 0.000 0.988 113 S CA 1.282 59.331 58.200 -0.252 0.000 0.944 113 S CB -0.321 62.595 63.200 -0.473 0.000 0.762 113 S HN 1.108 nan 8.310 nan 0.000 0.526 114 N N 0.771 119.254 118.700 -0.362 0.000 2.815 114 N HA -0.121 4.617 4.740 -0.002 0.000 0.247 114 N C -0.370 174.816 175.510 -0.540 0.000 1.030 114 N CA 1.704 54.507 53.050 -0.411 0.000 0.881 114 N CB -2.001 36.298 38.487 -0.313 0.000 1.134 114 N HN 0.927 nan 8.380 nan 0.000 0.582 115 W N 0.281 121.325 121.300 -0.426 0.000 2.573 115 W HA 0.610 5.268 4.660 -0.003 0.000 0.326 115 W C 0.162 176.600 176.519 -0.136 0.000 1.049 115 W CA -0.664 56.458 57.345 -0.372 0.000 1.220 115 W CB 0.460 29.773 29.460 -0.244 0.000 1.373 115 W HN -0.147 nan 8.180 nan 0.000 0.507 116 E N 2.171 122.471 120.200 0.167 0.000 2.498 116 E HA 0.342 4.690 4.350 -0.002 0.000 0.203 116 E C 0.682 177.518 176.600 0.393 0.000 1.013 116 E CA 0.040 56.508 56.400 0.113 0.000 0.927 116 E CB 1.244 30.921 29.700 -0.039 0.000 1.012 116 E HN 0.605 nan 8.360 nan 0.000 0.482 117 G N 0.263 109.372 108.800 0.514 0.000 2.660 117 G HA2 0.606 4.564 3.960 -0.002 0.000 0.290 117 G HA3 0.606 4.564 3.960 -0.002 0.000 0.290 117 G C -1.767 173.305 174.900 0.288 0.000 1.432 117 G CA -0.722 44.607 45.100 0.381 0.000 0.807 117 G HN 0.086 nan 8.290 nan 0.000 0.485 118 I N 0.249 120.946 120.570 0.211 0.000 2.498 118 I HA 0.600 4.768 4.170 -0.002 0.000 0.290 118 I C -1.413 174.831 176.117 0.211 0.000 1.032 118 I CA -1.214 60.150 61.300 0.106 0.000 1.073 118 I CB 1.941 40.053 38.000 0.186 0.000 1.251 118 I HN 0.415 nan 8.210 nan 0.000 0.426 119 L N 8.308 129.567 121.223 0.060 0.000 2.297 119 L HA 0.588 4.927 4.340 -0.002 0.000 0.277 119 L C 0.128 176.986 176.870 -0.020 0.000 1.040 119 L CA -0.114 54.712 54.840 -0.023 0.000 0.867 119 L CB 0.769 42.663 42.059 -0.275 0.000 1.244 119 L HN 0.632 nan 8.230 nan 0.000 0.433 120 G N 5.370 114.227 108.800 0.095 0.000 2.439 120 G HA2 0.303 4.262 3.960 -0.002 0.000 0.298 120 G HA3 0.303 4.262 3.960 -0.002 0.000 0.298 120 G C 0.563 175.473 174.900 0.018 0.000 1.044 120 G CA -0.362 44.791 45.100 0.088 0.000 1.168 120 G HN 0.750 nan 8.290 nan 0.000 0.433 121 L N 1.967 123.151 121.223 -0.066 0.000 2.591 121 L HA 0.203 4.542 4.340 -0.002 0.000 0.228 121 L C 2.007 178.856 176.870 -0.035 0.000 1.133 121 L CA -0.158 54.591 54.840 -0.152 0.000 0.880 121 L CB -0.184 41.605 42.059 -0.450 0.000 1.033 121 L HN 0.580 nan 8.230 nan 0.000 0.450 122 A N -0.914 121.870 122.820 -0.060 0.000 2.260 122 A HA 0.296 4.615 4.320 -0.002 0.000 0.278 122 A C -0.604 176.755 177.584 -0.376 0.000 1.269 122 A CA -0.144 51.689 52.037 -0.340 0.000 0.824 122 A CB -0.029 18.814 19.000 -0.262 0.000 1.238 122 A HN 0.126 nan 8.150 nan 0.000 0.507 123 Y N -1.139 119.057 120.300 -0.173 0.000 2.301 123 Y HA 0.380 4.928 4.550 -0.003 0.000 0.325 123 Y C 1.633 177.520 175.900 -0.022 0.000 1.203 123 Y CA 0.051 58.114 58.100 -0.061 0.000 1.255 123 Y CB 1.150 39.580 38.460 -0.050 0.000 1.232 123 Y HN 0.722 nan 8.280 nan 0.000 0.501 124 A N 1.982 124.928 122.820 0.209 0.000 1.971 124 A HA -0.355 3.964 4.320 -0.002 0.000 0.222 124 A C 2.036 179.678 177.584 0.098 0.000 1.182 124 A CA 2.283 54.397 52.037 0.128 0.000 0.649 124 A CB -0.780 18.293 19.000 0.120 0.000 0.818 124 A HN 0.969 nan 8.150 nan 0.000 0.458 125 E N 0.602 120.875 120.200 0.121 0.000 2.136 125 E HA -0.227 4.121 4.350 -0.002 0.000 0.202 125 E C 1.555 178.205 176.600 0.083 0.000 1.019 125 E CA 2.049 58.513 56.400 0.105 0.000 0.819 125 E CB -0.486 29.306 29.700 0.154 0.000 0.739 125 E HN 0.824 nan 8.360 nan 0.000 0.458 126 I N -2.169 118.417 120.570 0.028 0.000 3.875 126 I HA 0.400 4.568 4.170 -0.002 0.000 0.329 126 I C 0.669 176.743 176.117 -0.073 0.000 1.295 126 I CA -0.276 60.976 61.300 -0.081 0.000 1.129 126 I CB -0.100 37.670 38.000 -0.383 0.000 1.008 126 I HN 0.052 nan 8.210 nan 0.000 0.413 127 A N 2.086 124.899 122.820 -0.011 0.000 2.407 127 A HA 0.521 4.840 4.320 -0.002 0.000 0.248 127 A C 0.157 177.739 177.584 -0.004 0.000 1.082 127 A CA -0.277 51.765 52.037 0.009 0.000 0.785 127 A CB 0.383 19.417 19.000 0.058 0.000 1.020 127 A HN 0.299 nan 8.150 nan 0.000 0.489 128 R N 1.566 122.054 120.500 -0.021 0.000 2.540 128 R HA 0.390 4.728 4.340 -0.002 0.000 0.287 128 R C -2.281 174.034 176.300 0.024 0.000 0.980 128 R CA -2.309 53.771 56.100 -0.033 0.000 0.966 128 R CB 0.593 30.814 30.300 -0.132 0.000 1.106 128 R HN 0.418 nan 8.270 nan 0.000 0.480 129 P HA -0.018 nan 4.420 nan 0.000 0.231 129 P C -0.601 176.713 177.300 0.024 0.000 1.168 129 P CA 0.919 64.034 63.100 0.025 0.000 0.779 129 P CB 0.411 32.134 31.700 0.039 0.000 0.844 130 D N -2.905 117.514 120.400 0.032 0.000 2.792 130 D HA -0.009 4.630 4.640 -0.002 0.000 0.335 130 D C -0.578 175.746 176.300 0.040 0.000 1.353 130 D CA -0.621 53.398 54.000 0.032 0.000 0.839 130 D CB -0.503 40.315 40.800 0.030 0.000 1.396 130 D HN -0.222 nan 8.370 nan 0.000 0.479 131 D N -0.917 119.507 120.400 0.040 0.000 2.378 131 D HA -0.023 4.615 4.640 -0.002 0.000 0.227 131 D C 1.441 177.771 176.300 0.049 0.000 1.012 131 D CA 0.965 54.994 54.000 0.048 0.000 0.905 131 D CB -0.146 40.681 40.800 0.044 0.000 0.895 131 D HN 0.301 nan 8.370 nan 0.000 0.532 132 S N -0.016 115.711 115.700 0.046 0.000 2.377 132 S HA -0.085 4.383 4.470 -0.002 0.000 0.223 132 S C 0.961 175.595 174.600 0.057 0.000 1.030 132 S CA -0.351 57.876 58.200 0.046 0.000 0.970 132 S CB -0.585 62.639 63.200 0.040 0.000 0.830 132 S HN 0.252 nan 8.310 nan 0.000 0.473 133 L N 3.596 124.860 121.223 0.068 0.000 2.623 133 L HA 0.261 4.600 4.340 -0.002 0.000 0.281 133 L C 0.331 177.259 176.870 0.096 0.000 1.150 133 L CA 0.083 54.975 54.840 0.087 0.000 0.965 133 L CB -0.632 41.489 42.059 0.102 0.000 1.303 133 L HN 0.402 nan 8.230 nan 0.000 0.467 134 E N 6.777 127.029 120.200 0.087 0.000 2.498 134 E HA 0.037 4.386 4.350 -0.002 0.000 0.252 134 E C -2.089 174.578 176.600 0.113 0.000 1.025 134 E CA -1.315 55.136 56.400 0.085 0.000 0.938 134 E CB 0.485 30.219 29.700 0.057 0.000 0.947 134 E HN 0.439 nan 8.360 nan 0.000 0.478 135 P HA -0.090 nan 4.420 nan 0.000 0.269 135 P C -0.052 177.341 177.300 0.154 0.000 1.217 135 P CA -0.080 63.115 63.100 0.159 0.000 0.783 135 P CB 0.356 32.143 31.700 0.145 0.000 0.898 136 F N 1.805 121.776 119.950 0.036 0.000 2.046 136 F HA -0.222 4.303 4.527 -0.003 0.000 0.297 136 F C 2.092 177.860 175.800 -0.052 0.000 1.123 136 F CA 1.495 59.462 58.000 -0.057 0.000 1.199 136 F CB -0.900 37.945 39.000 -0.258 0.000 0.972 136 F HN 0.217 nan 8.300 nan 0.000 0.474 137 F N 1.533 121.419 119.950 -0.107 0.000 2.120 137 F HA -0.269 4.256 4.527 -0.002 0.000 0.300 137 F C 2.411 178.101 175.800 -0.184 0.000 1.095 137 F CA 2.239 60.118 58.000 -0.201 0.000 1.249 137 F CB -0.725 38.206 39.000 -0.114 0.000 0.995 137 F HN 0.083 nan 8.300 nan 0.000 0.480 138 D N -0.565 119.850 120.400 0.026 0.000 2.092 138 D HA -0.185 4.453 4.640 -0.002 0.000 0.193 138 D C 2.384 178.592 176.300 -0.153 0.000 0.994 138 D CA 1.923 55.924 54.000 0.001 0.000 0.828 138 D CB -0.319 40.527 40.800 0.077 0.000 0.963 138 D HN 0.272 nan 8.370 nan 0.000 0.450 139 S N 0.975 116.549 115.700 -0.210 0.000 2.365 139 S HA -0.187 4.282 4.470 -0.002 0.000 0.225 139 S C 1.959 176.339 174.600 -0.368 0.000 1.039 139 S CA 0.579 58.629 58.200 -0.250 0.000 1.033 139 S CB -0.436 62.602 63.200 -0.270 0.000 0.887 139 S HN 0.154 nan 8.310 nan 0.000 0.447 140 L N 1.987 122.836 121.223 -0.623 0.000 2.013 140 L HA -0.099 4.240 4.340 -0.002 0.000 0.212 140 L C 2.224 178.828 176.870 -0.444 0.000 1.073 140 L CA 1.669 56.124 54.840 -0.642 0.000 0.753 140 L CB -0.785 40.725 42.059 -0.915 0.000 0.890 140 L HN 0.167 nan 8.230 nan 0.000 0.432 141 V N -0.714 118.933 119.914 -0.445 0.000 2.490 141 V HA -0.285 3.834 4.120 -0.002 0.000 0.250 141 V C 2.494 178.531 176.094 -0.095 0.000 1.061 141 V CA 1.945 64.099 62.300 -0.243 0.000 1.064 141 V CB -0.684 31.049 31.823 -0.150 0.000 0.670 141 V HN 0.459 nan 8.190 nan 0.000 0.461 142 K N -0.262 120.078 120.400 -0.100 0.000 2.005 142 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 142 K C 2.246 178.826 176.600 -0.033 0.000 1.044 142 K CA 1.146 57.413 56.287 -0.033 0.000 0.942 142 K CB -0.245 32.232 32.500 -0.039 0.000 0.727 142 K HN 0.430 nan 8.250 nan 0.000 0.439 143 Q N 0.444 120.186 119.800 -0.097 0.000 2.297 143 Q HA -0.086 4.253 4.340 -0.002 0.000 0.208 143 Q C 0.421 176.335 176.000 -0.143 0.000 0.981 143 Q CA 1.197 56.935 55.803 -0.108 0.000 0.876 143 Q CB -0.050 28.614 28.738 -0.123 0.000 0.921 143 Q HN 0.408 nan 8.270 nan 0.000 0.446 144 T N -4.555 109.913 114.554 -0.143 0.000 2.887 144 T HA 0.306 4.655 4.350 -0.002 0.000 0.292 144 T C -0.186 174.489 174.700 -0.042 0.000 1.087 144 T CA -0.859 61.137 62.100 -0.173 0.000 1.009 144 T CB 1.139 69.919 68.868 -0.147 0.000 1.203 144 T HN 0.119 nan 8.240 nan 0.000 0.518 145 H N -0.627 118.405 119.070 -0.063 0.000 2.517 145 H HA 0.378 4.932 4.556 -0.003 0.000 0.282 145 H C 0.318 175.622 175.328 -0.040 0.000 1.023 145 H CA -0.662 55.358 56.048 -0.047 0.000 1.169 145 H CB 0.308 30.054 29.762 -0.027 0.000 1.454 145 H HN 0.271 nan 8.280 nan 0.000 0.556 146 V N 3.253 123.194 119.914 0.045 0.000 2.681 146 V HA -0.080 4.039 4.120 -0.002 0.000 0.306 146 V C -1.772 174.347 176.094 0.041 0.000 1.077 146 V CA -1.000 61.312 62.300 0.020 0.000 1.224 146 V CB 0.113 31.911 31.823 -0.042 0.000 0.879 146 V HN 0.236 nan 8.190 nan 0.000 0.494 147 P HA -0.053 nan 4.420 nan 0.000 0.263 147 P C 0.043 177.452 177.300 0.181 0.000 1.175 147 P CA 0.164 63.329 63.100 0.108 0.000 0.761 147 P CB 0.165 31.929 31.700 0.108 0.000 0.794 148 N N 4.039 122.854 118.700 0.192 0.000 3.027 148 N HA 0.172 4.910 4.740 -0.002 0.000 0.309 148 N C -0.631 175.117 175.510 0.398 0.000 1.222 148 N CA 0.178 53.424 53.050 0.328 0.000 1.187 148 N CB -1.084 37.550 38.487 0.245 0.000 1.458 148 N HN 0.382 nan 8.380 nan 0.000 0.535 149 L N -0.146 121.373 121.223 0.493 0.000 2.845 149 L HA 0.586 4.924 4.340 -0.002 0.000 0.256 149 L C -1.952 175.132 176.870 0.357 0.000 0.968 149 L CA -0.995 54.022 54.840 0.294 0.000 0.944 149 L CB 0.825 42.961 42.059 0.129 0.000 1.494 149 L HN 0.057 nan 8.230 nan 0.000 0.419 150 F N 0.382 120.297 119.950 -0.058 0.000 2.662 150 F HA 0.933 5.459 4.527 -0.002 0.000 0.312 150 F C -0.894 174.858 175.800 -0.080 0.000 1.113 150 F CA -0.326 57.631 58.000 -0.072 0.000 0.951 150 F CB 1.427 40.286 39.000 -0.235 0.000 1.344 150 F HN 0.635 nan 8.300 nan 0.000 0.462 151 S N 1.371 117.081 115.700 0.016 0.000 2.570 151 S HA 0.893 5.362 4.470 -0.002 0.000 0.286 151 S C -1.490 173.107 174.600 -0.005 0.000 1.099 151 S CA -0.845 57.234 58.200 -0.202 0.000 0.913 151 S CB 2.009 64.936 63.200 -0.453 0.000 1.085 151 S HN 0.848 nan 8.310 nan 0.000 0.480 152 L N 1.383 122.553 121.223 -0.088 0.000 2.386 152 L HA 0.601 4.939 4.340 -0.002 0.000 0.271 152 L C -0.604 176.320 176.870 0.090 0.000 0.993 152 L CA -0.406 54.465 54.840 0.051 0.000 0.819 152 L CB 2.195 44.310 42.059 0.093 0.000 1.294 152 L HN 0.796 nan 8.230 nan 0.000 0.414 153 Q N 4.571 124.448 119.800 0.128 0.000 2.490 153 Q HA 0.443 4.782 4.340 -0.002 0.000 0.255 153 Q C -1.817 174.132 176.000 -0.085 0.000 0.997 153 Q CA -0.503 55.374 55.803 0.124 0.000 0.709 153 Q CB 1.356 30.199 28.738 0.174 0.000 1.255 153 Q HN 0.621 nan 8.270 nan 0.000 0.486 154 L N 2.985 124.071 121.223 -0.229 0.000 2.276 154 L HA 0.483 4.821 4.340 -0.002 0.000 0.286 154 L C -0.474 176.182 176.870 -0.356 0.000 1.061 154 L CA -0.762 53.720 54.840 -0.597 0.000 0.807 154 L CB 1.061 42.559 42.059 -0.935 0.000 1.177 154 L HN 0.609 nan 8.230 nan 0.000 0.429 155 C N 3.026 122.196 119.300 -0.217 0.000 2.281 155 C HA 0.641 5.099 4.460 -0.002 0.000 0.325 155 C C 1.020 176.063 174.990 0.089 0.000 1.282 155 C CA -0.820 58.176 59.018 -0.037 0.000 1.640 155 C CB 0.326 28.055 27.740 -0.018 0.000 2.288 155 C HN 0.940 nan 8.230 nan 0.000 0.507 156 G N 1.421 110.241 108.800 0.034 0.000 2.477 156 G HA2 0.526 4.484 3.960 -0.002 0.000 0.304 156 G HA3 0.526 4.484 3.960 -0.002 0.000 0.304 156 G C 0.571 175.408 174.900 -0.106 0.000 1.175 156 G CA 0.207 45.323 45.100 0.027 0.000 0.907 156 G HN 0.940 nan 8.290 nan 0.000 0.509 157 A N -0.889 121.804 122.820 -0.212 0.000 2.014 157 A HA 0.498 4.817 4.320 -0.002 0.000 0.210 157 A C 2.026 179.289 177.584 -0.534 0.000 1.188 157 A CA 1.425 53.165 52.037 -0.495 0.000 0.731 157 A CB -0.375 18.181 19.000 -0.741 0.000 0.858 157 A HN 2.287 nan 8.150 nan 0.000 0.464 158 G N -1.641 107.013 108.800 -0.242 0.000 2.253 158 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.251 158 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.251 158 G C 0.148 175.188 174.900 0.234 0.000 0.998 158 G CA 0.536 45.642 45.100 0.010 0.000 0.621 158 G HN 1.435 nan 8.290 nan 0.000 0.524 159 F N -0.594 119.414 119.950 0.096 0.000 2.619 159 F HA 0.789 5.314 4.527 -0.003 0.000 0.308 159 F C -2.514 173.294 175.800 0.014 0.000 1.097 159 F CA -2.825 55.211 58.000 0.060 0.000 0.953 159 F CB 0.925 39.956 39.000 0.052 0.000 1.287 159 F HN 0.007 nan 8.300 nan 0.000 0.446 160 P HA 0.175 nan 4.420 nan 0.000 0.268 160 P C -1.039 176.326 177.300 0.108 0.000 1.208 160 P CA 0.016 63.148 63.100 0.054 0.000 0.777 160 P CB 1.567 33.284 31.700 0.028 0.000 0.875 161 L N 2.221 123.460 121.223 0.027 0.000 2.362 161 L HA 0.385 4.724 4.340 -0.002 0.000 0.271 161 L C 1.093 177.976 176.870 0.022 0.000 1.002 161 L CA -0.954 53.913 54.840 0.044 0.000 0.818 161 L CB 1.974 44.026 42.059 -0.013 0.000 1.298 161 L HN 0.508 nan 8.230 nan 0.000 0.420 162 N N 0.869 119.589 118.700 0.032 0.000 2.434 162 N HA 0.083 4.822 4.740 -0.002 0.000 0.266 162 N C 0.384 175.895 175.510 0.002 0.000 1.223 162 N CA -0.707 52.351 53.050 0.013 0.000 0.972 162 N CB 1.289 39.786 38.487 0.017 0.000 1.207 162 N HN 0.537 nan 8.380 nan 0.000 0.525 163 Q N 1.022 120.817 119.800 -0.008 0.000 2.062 163 Q HA -0.275 4.063 4.340 -0.002 0.000 0.209 163 Q C 2.065 178.061 176.000 -0.007 0.000 0.996 163 Q CA 3.082 58.876 55.803 -0.016 0.000 0.859 163 Q CB -0.549 28.175 28.738 -0.024 0.000 0.920 163 Q HN 0.834 nan 8.270 nan 0.000 0.415 164 S N -0.420 115.280 115.700 -0.000 0.000 2.365 164 S HA -0.257 4.212 4.470 -0.002 0.000 0.225 164 S C 1.831 176.438 174.600 0.012 0.000 1.039 164 S CA 1.548 59.751 58.200 0.005 0.000 1.033 164 S CB -0.616 62.588 63.200 0.008 0.000 0.887 164 S HN 0.572 nan 8.310 nan 0.000 0.447 165 E N 0.721 120.932 120.200 0.018 0.000 2.106 165 E HA -0.023 4.325 4.350 -0.002 0.000 0.192 165 E C 2.111 178.719 176.600 0.013 0.000 0.984 165 E CA 1.124 57.541 56.400 0.027 0.000 0.806 165 E CB -0.285 29.448 29.700 0.054 0.000 0.750 165 E HN 0.439 nan 8.360 nan 0.000 0.458 166 V N 1.192 121.109 119.914 0.004 0.000 2.626 166 V HA -0.193 3.925 4.120 -0.002 0.000 0.252 166 V C 2.038 178.141 176.094 0.016 0.000 1.067 166 V CA 1.233 63.528 62.300 -0.007 0.000 1.081 166 V CB -0.320 31.497 31.823 -0.012 0.000 0.686 166 V HN 0.247 nan 8.190 nan 0.000 0.468 167 L N -0.071 121.168 121.223 0.026 0.000 2.168 167 L HA 0.092 4.431 4.340 -0.002 0.000 0.203 167 L C 2.642 179.531 176.870 0.031 0.000 1.078 167 L CA 1.229 56.098 54.840 0.049 0.000 0.780 167 L CB -0.650 41.424 42.059 0.025 0.000 0.939 167 L HN 0.290 nan 8.230 nan 0.000 0.451 168 A N -0.234 122.596 122.820 0.016 0.000 2.066 168 A HA -0.038 4.281 4.320 -0.002 0.000 0.218 168 A C 1.365 178.949 177.584 0.001 0.000 1.157 168 A CA 0.937 52.980 52.037 0.010 0.000 0.670 168 A CB -0.428 18.579 19.000 0.012 0.000 0.804 168 A HN 0.455 nan 8.150 nan 0.000 0.453 169 S N -0.886 114.812 115.700 -0.004 0.000 2.617 169 S HA 0.581 5.049 4.470 -0.002 0.000 0.283 169 S C -0.189 174.391 174.600 -0.034 0.000 1.189 169 S CA -0.788 57.404 58.200 -0.013 0.000 1.036 169 S CB 1.431 64.627 63.200 -0.006 0.000 1.014 169 S HN 0.173 nan 8.310 nan 0.000 0.522 170 V N 2.017 121.910 119.914 -0.035 0.000 2.740 170 V HA 0.431 4.550 4.120 -0.002 0.000 0.303 170 V C 1.416 177.488 176.094 -0.037 0.000 1.054 170 V CA 0.617 62.889 62.300 -0.047 0.000 1.106 170 V CB 0.972 32.769 31.823 -0.043 0.000 0.957 170 V HN 1.188 nan 8.190 nan 0.000 0.486 171 G N 1.471 110.250 108.800 -0.035 0.000 3.519 171 G HA2 0.602 4.561 3.960 -0.002 0.000 0.269 171 G HA3 0.602 4.561 3.960 -0.002 0.000 0.269 171 G C 0.400 175.344 174.900 0.074 0.000 1.028 171 G CA 0.535 45.668 45.100 0.054 0.000 0.809 171 G HN 1.421 nan 8.290 nan 0.000 0.521 172 G N -0.379 108.414 108.800 -0.011 0.000 2.293 172 G HA2 0.465 4.423 3.960 -0.002 0.000 0.282 172 G HA3 0.465 4.423 3.960 -0.002 0.000 0.282 172 G C -0.681 174.201 174.900 -0.030 0.000 1.299 172 G CA 0.146 45.219 45.100 -0.045 0.000 1.018 172 G HN 1.455 nan 8.290 nan 0.000 0.478 173 S N -1.612 114.081 115.700 -0.012 0.000 2.543 173 S HA 0.681 5.150 4.470 -0.002 0.000 0.274 173 S C -0.795 173.842 174.600 0.062 0.000 1.149 173 S CA -0.076 58.135 58.200 0.019 0.000 0.866 173 S CB 1.856 65.068 63.200 0.021 0.000 1.111 173 S HN 1.538 nan 8.310 nan 0.000 0.457 174 M N 3.432 123.070 119.600 0.064 0.000 2.167 174 M HA 0.540 5.019 4.480 -0.002 0.000 0.333 174 M C -1.826 174.548 176.300 0.122 0.000 1.030 174 M CA -0.867 54.488 55.300 0.092 0.000 0.963 174 M CB 0.608 33.235 32.600 0.045 0.000 1.589 174 M HN 0.668 nan 8.290 nan 0.000 0.431 175 I N 7.234 127.903 120.570 0.165 0.000 2.328 175 I HA 0.332 4.500 4.170 -0.002 0.000 0.287 175 I C -0.211 176.031 176.117 0.208 0.000 1.012 175 I CA -0.490 60.908 61.300 0.164 0.000 1.195 175 I CB 0.542 38.645 38.000 0.172 0.000 1.350 175 I HN 0.720 nan 8.210 nan 0.000 0.464 176 I N 5.174 125.868 120.570 0.207 0.000 2.325 176 I HA 0.372 4.541 4.170 -0.002 0.000 0.291 176 I C 1.269 177.540 176.117 0.256 0.000 1.019 176 I CA -0.083 61.396 61.300 0.299 0.000 1.302 176 I CB 1.140 39.299 38.000 0.264 0.000 1.401 176 I HN 0.867 nan 8.210 nan 0.000 0.485 177 G N 4.284 113.287 108.800 0.338 0.000 2.179 177 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.260 177 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.260 177 G C 0.282 175.278 174.900 0.159 0.000 0.977 177 G CA -0.072 45.169 45.100 0.235 0.000 0.641 177 G HN 1.132 nan 8.290 nan 0.000 0.533 178 G N -1.304 107.583 108.800 0.145 0.000 2.663 178 G HA2 0.676 4.635 3.960 -0.002 0.000 0.299 178 G HA3 0.676 4.635 3.960 -0.002 0.000 0.299 178 G C -1.400 173.541 174.900 0.068 0.000 1.372 178 G CA -0.591 44.563 45.100 0.089 0.000 0.781 178 G HN 0.692 nan 8.290 nan 0.000 0.491 179 I N 0.160 120.746 120.570 0.027 0.000 2.509 179 I HA 0.353 4.522 4.170 -0.002 0.000 0.293 179 I C -1.462 174.606 176.117 -0.081 0.000 1.020 179 I CA -0.526 60.789 61.300 0.024 0.000 1.088 179 I CB 2.516 40.493 38.000 -0.039 0.000 1.267 179 I HN 0.526 nan 8.210 nan 0.000 0.430 180 D N 3.911 124.314 120.400 0.004 0.000 2.461 180 D HA 0.253 4.892 4.640 -0.002 0.000 0.240 180 D C 1.045 177.301 176.300 -0.073 0.000 1.094 180 D CA -0.315 53.626 54.000 -0.098 0.000 0.868 180 D CB 0.635 41.415 40.800 -0.034 0.000 1.062 180 D HN 0.430 nan 8.370 nan 0.000 0.530 181 H N 1.655 120.850 119.070 0.209 0.000 2.520 181 H HA -0.146 4.409 4.556 -0.003 0.000 0.295 181 H C 1.941 177.245 175.328 -0.041 0.000 1.096 181 H CA 1.398 57.590 56.048 0.240 0.000 1.249 181 H CB -0.187 29.630 29.762 0.092 0.000 1.365 181 H HN 0.462 nan 8.280 nan 0.000 0.556 182 S N 0.413 116.130 115.700 0.029 0.000 2.522 182 S HA 0.006 4.474 4.470 -0.002 0.000 0.227 182 S C 1.978 176.521 174.600 -0.096 0.000 0.986 182 S CA 0.106 58.277 58.200 -0.048 0.000 0.929 182 S CB -0.421 62.759 63.200 -0.034 0.000 0.769 182 S HN 0.293 nan 8.310 nan 0.000 0.529 183 L N 0.341 121.465 121.223 -0.165 0.000 2.492 183 L HA 0.267 4.606 4.340 -0.002 0.000 0.223 183 L C 0.607 177.383 176.870 -0.157 0.000 1.132 183 L CA -0.033 54.636 54.840 -0.284 0.000 0.850 183 L CB -0.350 41.305 42.059 -0.674 0.000 0.966 183 L HN 0.584 nan 8.230 nan 0.000 0.454 184 Y N -2.126 118.013 120.300 -0.269 0.000 2.638 184 Y HA 0.716 5.265 4.550 -0.003 0.000 0.339 184 Y C -0.274 175.630 175.900 0.007 0.000 1.084 184 Y CA -1.818 56.239 58.100 -0.072 0.000 1.068 184 Y CB 0.785 39.272 38.460 0.044 0.000 1.294 184 Y HN -0.099 nan 8.280 nan 0.000 0.480 185 T N -1.195 113.370 114.554 0.018 0.000 2.926 185 T HA 0.785 5.133 4.350 -0.002 0.000 0.289 185 T C 0.378 175.102 174.700 0.041 0.000 1.054 185 T CA -0.325 61.721 62.100 -0.089 0.000 1.015 185 T CB 1.045 69.908 68.868 -0.009 0.000 1.167 185 T HN 2.254 nan 8.240 nan 0.000 0.526 186 G N 1.367 110.169 108.800 0.003 0.000 2.749 186 G HA2 0.046 4.005 3.960 -0.002 0.000 0.242 186 G HA3 0.046 4.005 3.960 -0.002 0.000 0.242 186 G C -0.016 174.986 174.900 0.169 0.000 1.364 186 G CA -0.212 44.949 45.100 0.102 0.000 0.888 186 G HN 1.997 nan 8.290 nan 0.000 0.566 187 S N -1.214 114.620 115.700 0.223 0.000 2.713 187 S HA 0.760 5.229 4.470 -0.002 0.000 0.283 187 S C 0.166 174.915 174.600 0.249 0.000 1.161 187 S CA -0.815 57.511 58.200 0.210 0.000 0.999 187 S CB 1.814 65.023 63.200 0.015 0.000 1.039 187 S HN 0.931 nan 8.310 nan 0.000 0.548 188 L N 1.303 122.590 121.223 0.105 0.000 2.276 188 L HA 0.412 4.750 4.340 -0.002 0.000 0.286 188 L C -1.064 175.611 176.870 -0.325 0.000 1.061 188 L CA -0.422 54.366 54.840 -0.087 0.000 0.807 188 L CB 0.490 42.420 42.059 -0.214 0.000 1.177 188 L HN 0.715 nan 8.230 nan 0.000 0.429 189 W N 2.877 123.924 121.300 -0.423 0.000 2.478 189 W HA 0.444 5.103 4.660 -0.002 0.000 0.318 189 W C -0.618 175.388 176.519 -0.855 0.000 1.062 189 W CA -0.221 56.677 57.345 -0.745 0.000 1.210 189 W CB 0.923 29.597 29.460 -1.310 0.000 1.325 189 W HN 0.208 nan 8.180 nan 0.000 0.496 190 Y N 1.458 121.540 120.300 -0.364 0.000 2.387 190 Y HA 0.553 5.102 4.550 -0.002 0.000 0.336 190 Y C 0.572 176.556 175.900 0.140 0.000 1.067 190 Y CA -0.843 57.201 58.100 -0.094 0.000 1.114 190 Y CB 2.077 40.481 38.460 -0.092 0.000 1.208 190 Y HN 0.188 nan 8.280 nan 0.000 0.458 191 T N 4.278 119.113 114.554 0.468 0.000 2.876 191 T HA 0.537 4.886 4.350 -0.002 0.000 0.289 191 T C -2.920 171.974 174.700 0.324 0.000 1.014 191 T CA -2.639 59.757 62.100 0.493 0.000 0.986 191 T CB 1.238 70.435 68.868 0.548 0.000 1.021 191 T HN 0.238 nan 8.240 nan 0.000 0.458 192 P HA 0.294 nan 4.420 nan 0.000 0.270 192 P C -0.605 176.823 177.300 0.214 0.000 1.223 192 P CA -0.229 62.993 63.100 0.202 0.000 0.785 192 P CB 0.383 32.183 31.700 0.166 0.000 0.923 193 I N 2.852 123.548 120.570 0.209 0.000 2.307 193 I HA 0.204 4.372 4.170 -0.002 0.000 0.287 193 I C 1.855 178.097 176.117 0.209 0.000 1.054 193 I CA -0.384 61.068 61.300 0.253 0.000 1.218 193 I CB 0.561 38.748 38.000 0.312 0.000 1.398 193 I HN 0.459 nan 8.210 nan 0.000 0.475 194 R N 5.043 125.673 120.500 0.216 0.000 2.235 194 R HA -0.110 4.228 4.340 -0.002 0.000 0.222 194 R C 1.163 177.549 176.300 0.144 0.000 1.095 194 R CA 1.666 57.872 56.100 0.175 0.000 0.863 194 R CB 0.188 30.610 30.300 0.203 0.000 0.824 194 R HN 0.516 nan 8.270 nan 0.000 0.432 195 R N 0.370 120.990 120.500 0.201 0.000 2.691 195 R HA 0.152 4.491 4.340 -0.002 0.000 0.259 195 R C -0.614 175.810 176.300 0.207 0.000 1.048 195 R CA -0.303 55.852 56.100 0.091 0.000 1.086 195 R CB 1.234 31.454 30.300 -0.133 0.000 1.166 195 R HN 0.322 nan 8.270 nan 0.000 0.526 196 E N 2.135 122.349 120.200 0.024 0.000 2.989 196 E HA 0.080 4.429 4.350 -0.002 0.000 0.224 196 E C -0.165 176.500 176.600 0.108 0.000 1.175 196 E CA -0.211 56.083 56.400 -0.176 0.000 1.300 196 E CB 0.410 29.657 29.700 -0.755 0.000 1.422 196 E HN 0.502 nan 8.360 nan 0.000 0.439 197 W N 0.119 121.500 121.300 0.135 0.000 3.954 197 W HA 0.232 4.891 4.660 -0.003 0.000 0.217 197 W C -0.045 176.479 176.519 0.008 0.000 0.896 197 W CA -0.028 57.369 57.345 0.086 0.000 2.196 197 W CB -0.414 29.057 29.460 0.019 0.000 1.005 197 W HN -0.069 nan 8.180 nan 0.000 0.782 198 Y N -0.103 120.077 120.300 -0.200 0.000 2.545 198 Y HA 0.376 4.925 4.550 -0.002 0.000 0.324 198 Y C -0.383 175.455 175.900 -0.102 0.000 1.220 198 Y CA -1.163 56.735 58.100 -0.336 0.000 1.290 198 Y CB 0.647 38.739 38.460 -0.614 0.000 1.355 198 Y HN -0.235 nan 8.280 nan 0.000 0.516 199 Y N 1.030 121.507 120.300 0.296 0.000 2.667 199 Y HA 0.104 4.653 4.550 -0.003 0.000 0.340 199 Y C 0.441 176.501 175.900 0.267 0.000 1.303 199 Y CA -0.321 57.969 58.100 0.318 0.000 1.769 199 Y CB -0.291 38.366 38.460 0.329 0.000 1.804 199 Y HN 0.421 nan 8.280 nan 0.000 0.451 200 E N 2.135 122.564 120.200 0.381 0.000 2.354 200 E HA 0.437 4.786 4.350 -0.002 0.000 0.269 200 E C -0.621 176.158 176.600 0.298 0.000 1.036 200 E CA -0.473 56.120 56.400 0.320 0.000 0.876 200 E CB 0.834 30.805 29.700 0.451 0.000 1.009 200 E HN 0.364 nan 8.360 nan 0.000 0.416 201 V N 1.308 121.361 119.914 0.232 0.000 3.165 201 V HA 0.626 4.744 4.120 -0.002 0.000 0.309 201 V C -0.711 175.479 176.094 0.160 0.000 1.267 201 V CA -1.029 61.392 62.300 0.202 0.000 1.067 201 V CB 1.639 33.578 31.823 0.194 0.000 1.082 201 V HN 0.645 nan 8.190 nan 0.000 0.451 202 I N 1.523 122.171 120.570 0.130 0.000 2.439 202 I HA 0.481 4.650 4.170 -0.002 0.000 0.285 202 I C -0.751 175.401 176.117 0.058 0.000 1.021 202 I CA -0.426 60.940 61.300 0.111 0.000 1.091 202 I CB 1.873 39.948 38.000 0.126 0.000 1.242 202 I HN 0.522 nan 8.210 nan 0.000 0.439 203 I N 6.392 126.995 120.570 0.056 0.000 2.474 203 I HA 0.098 4.266 4.170 -0.002 0.000 0.287 203 I C 1.174 177.347 176.117 0.093 0.000 1.048 203 I CA -0.107 61.193 61.300 0.001 0.000 1.383 203 I CB 1.571 39.555 38.000 -0.028 0.000 1.412 203 I HN 0.500 nan 8.210 nan 0.000 0.531 204 V N 2.561 122.510 119.914 0.057 0.000 3.612 204 V HA 0.416 4.535 4.120 -0.002 0.000 0.268 204 V C 0.459 176.629 176.094 0.126 0.000 1.365 204 V CA 0.001 62.368 62.300 0.112 0.000 1.044 204 V CB 0.054 31.909 31.823 0.054 0.000 0.820 204 V HN 0.870 nan 8.190 nan 0.000 0.444 205 R N -0.205 120.289 120.500 -0.010 0.000 2.644 205 R HA 0.640 4.979 4.340 -0.002 0.000 0.257 205 R C -2.518 173.614 176.300 -0.281 0.000 1.082 205 R CA -0.327 55.701 56.100 -0.120 0.000 0.927 205 R CB 2.606 32.669 30.300 -0.395 0.000 1.258 205 R HN 0.074 nan 8.270 nan 0.000 0.459 206 V N 2.821 122.480 119.914 -0.426 0.000 2.588 206 V HA 0.500 4.618 4.120 -0.002 0.000 0.304 206 V C -0.597 175.426 176.094 -0.118 0.000 1.042 206 V CA -0.717 61.370 62.300 -0.355 0.000 0.877 206 V CB 1.909 33.355 31.823 -0.628 0.000 0.996 206 V HN 0.772 nan 8.190 nan 0.000 0.425 207 E N 4.087 124.261 120.200 -0.044 0.000 2.288 207 E HA 0.616 4.964 4.350 -0.002 0.000 0.268 207 E C -1.488 175.114 176.600 0.003 0.000 0.885 207 E CA -0.859 55.541 56.400 -0.001 0.000 0.767 207 E CB 2.638 32.369 29.700 0.052 0.000 1.220 207 E HN 0.384 nan 8.360 nan 0.000 0.427 208 I N 2.661 123.245 120.570 0.023 0.000 2.437 208 I HA 0.195 4.364 4.170 -0.002 0.000 0.279 208 I C 0.099 176.254 176.117 0.064 0.000 1.028 208 I CA -0.298 61.033 61.300 0.052 0.000 1.142 208 I CB 0.285 38.315 38.000 0.050 0.000 1.266 208 I HN 0.775 nan 8.210 nan 0.000 0.461 209 N N 4.579 123.328 118.700 0.082 0.000 2.740 209 N HA -0.224 4.514 4.740 -0.002 0.000 0.248 209 N C 1.176 176.717 175.510 0.052 0.000 1.062 209 N CA 0.619 53.716 53.050 0.078 0.000 0.704 209 N CB -0.330 38.209 38.487 0.087 0.000 0.968 209 N HN 1.133 nan 8.380 nan 0.000 0.547 210 G N -0.370 108.455 108.800 0.042 0.000 2.267 210 G HA2 -0.379 3.579 3.960 -0.002 0.000 0.257 210 G HA3 -0.379 3.579 3.960 -0.002 0.000 0.257 210 G C -0.080 174.830 174.900 0.017 0.000 0.998 210 G CA 0.675 45.794 45.100 0.032 0.000 0.620 210 G HN 0.554 nan 8.290 nan 0.000 0.529 211 Q N 1.051 120.861 119.800 0.018 0.000 2.288 211 Q HA 0.409 4.747 4.340 -0.002 0.000 0.258 211 Q C -0.485 175.514 176.000 -0.002 0.000 0.957 211 Q CA -0.589 55.218 55.803 0.006 0.000 0.919 211 Q CB 0.594 29.338 28.738 0.010 0.000 1.185 211 Q HN 0.260 nan 8.270 nan 0.000 0.408 212 D N 3.070 123.460 120.400 -0.016 0.000 2.458 212 D HA -0.066 4.572 4.640 -0.002 0.000 0.243 212 D C 0.577 176.883 176.300 0.010 0.000 1.146 212 D CA 0.050 54.038 54.000 -0.020 0.000 0.877 212 D CB 0.978 41.754 40.800 -0.039 0.000 1.176 212 D HN 0.503 nan 8.370 nan 0.000 0.461 213 L N 3.850 125.098 121.223 0.041 0.000 2.376 213 L HA 0.010 4.348 4.340 -0.002 0.000 0.219 213 L C 1.280 178.201 176.870 0.086 0.000 1.133 213 L CA 0.883 55.769 54.840 0.076 0.000 0.816 213 L CB -0.842 41.299 42.059 0.137 0.000 0.933 213 L HN 0.709 nan 8.230 nan 0.000 0.449 214 K N 0.289 120.738 120.400 0.082 0.000 3.490 214 K HA -0.241 4.078 4.320 -0.002 0.000 0.273 214 K C -0.400 176.207 176.600 0.012 0.000 0.916 214 K CA 0.479 56.788 56.287 0.038 0.000 0.718 214 K CB -0.822 31.678 32.500 0.000 0.000 1.477 214 K HN 0.304 nan 8.250 nan 0.000 0.452 215 M N 0.635 120.240 119.600 0.009 0.000 2.644 215 M HA 0.157 4.636 4.480 -0.002 0.000 0.316 215 M C -0.051 176.067 176.300 -0.303 0.000 1.200 215 M CA -0.974 54.228 55.300 -0.162 0.000 0.944 215 M CB 1.235 33.693 32.600 -0.237 0.000 1.691 215 M HN 0.124 nan 8.290 nan 0.000 0.471 216 D N 1.280 121.514 120.400 -0.276 0.000 2.412 216 D HA 0.005 4.643 4.640 -0.002 0.000 0.257 216 D C 1.197 177.255 176.300 -0.403 0.000 1.217 216 D CA -0.237 53.618 54.000 -0.241 0.000 0.897 216 D CB 0.818 41.518 40.800 -0.167 0.000 1.132 216 D HN 0.779 nan 8.370 nan 0.000 0.493 217 C N 3.530 122.642 119.300 -0.314 0.000 2.399 217 C HA -0.089 4.369 4.460 -0.002 0.000 0.296 217 C C 2.158 177.058 174.990 -0.150 0.000 1.415 217 C CA 0.133 58.987 59.018 -0.274 0.000 1.798 217 C CB -0.911 26.846 27.740 0.028 0.000 1.802 217 C HN 0.600 nan 8.230 nan 0.000 0.549 218 K N 1.255 121.581 120.400 -0.124 0.000 2.057 218 K HA -0.070 4.248 4.320 -0.002 0.000 0.206 218 K C 2.304 178.900 176.600 -0.008 0.000 1.050 218 K CA 1.622 57.907 56.287 -0.004 0.000 0.935 218 K CB -0.227 32.275 32.500 0.003 0.000 0.715 218 K HN 0.549 nan 8.250 nan 0.000 0.439 219 E N -0.335 119.768 120.200 -0.162 0.000 2.118 219 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 219 E C 2.036 178.666 176.600 0.050 0.000 0.992 219 E CA 1.361 57.694 56.400 -0.112 0.000 0.804 219 E CB -0.351 29.215 29.700 -0.224 0.000 0.741 219 E HN 0.557 nan 8.360 nan 0.000 0.458 220 Y N 1.113 121.451 120.300 0.063 0.000 2.256 220 Y HA -0.119 4.430 4.550 -0.003 0.000 0.288 220 Y C 1.641 177.581 175.900 0.066 0.000 1.155 220 Y CA 0.597 58.729 58.100 0.053 0.000 1.203 220 Y CB 0.059 38.535 38.460 0.027 0.000 0.980 220 Y HN 0.059 nan 8.280 nan 0.000 0.530 221 N N -0.853 117.989 118.700 0.236 0.000 2.275 221 N HA -0.048 4.690 4.740 -0.002 0.000 0.236 221 N C -0.634 174.979 175.510 0.171 0.000 1.154 221 N CA -0.139 53.021 53.050 0.183 0.000 0.866 221 N CB 0.018 38.620 38.487 0.192 0.000 1.093 221 N HN 0.178 nan 8.380 nan 0.000 0.515 222 Y N 2.995 123.285 120.300 -0.018 0.000 2.834 222 Y HA -0.101 4.448 4.550 -0.002 0.000 0.355 222 Y C 0.982 176.733 175.900 -0.248 0.000 1.287 222 Y CA 0.583 58.576 58.100 -0.180 0.000 1.647 222 Y CB -0.406 37.958 38.460 -0.160 0.000 1.221 222 Y HN 0.255 nan 8.280 nan 0.000 0.519 223 D N 1.791 121.853 120.400 -0.563 0.000 3.402 223 D HA -0.211 4.427 4.640 -0.002 0.000 0.226 223 D C -0.885 175.420 176.300 0.009 0.000 0.952 223 D CA 2.117 55.837 54.000 -0.467 0.000 2.153 223 D CB -1.071 39.411 40.800 -0.530 0.000 1.235 223 D HN 0.748 nan 8.370 nan 0.000 0.550 224 K N -1.602 118.782 120.400 -0.027 0.000 2.772 224 K HA 0.701 5.019 4.320 -0.002 0.000 0.292 224 K C -1.727 174.873 176.600 -0.001 0.000 1.049 224 K CA -0.838 55.488 56.287 0.065 0.000 0.846 224 K CB 1.372 33.909 32.500 0.063 0.000 1.514 224 K HN 0.030 nan 8.250 nan 0.000 0.373 225 S N 0.948 116.673 115.700 0.042 0.000 2.647 225 S HA 0.657 5.125 4.470 -0.002 0.000 0.300 225 S C -0.586 174.032 174.600 0.030 0.000 1.129 225 S CA -0.851 57.364 58.200 0.025 0.000 1.029 225 S CB 0.477 63.715 63.200 0.065 0.000 1.007 225 S HN 0.583 nan 8.310 nan 0.000 0.484 226 I N -0.582 119.981 120.570 -0.011 0.000 3.002 226 I HA 0.817 4.986 4.170 -0.002 0.000 0.310 226 I C -1.297 174.885 176.117 0.108 0.000 1.087 226 I CA -1.265 60.059 61.300 0.040 0.000 1.017 226 I CB 1.865 39.802 38.000 -0.104 0.000 1.226 226 I HN 0.255 nan 8.210 nan 0.000 0.443 227 V N 2.654 122.697 119.914 0.214 0.000 2.328 227 V HA 0.364 4.483 4.120 -0.002 0.000 0.278 227 V C -1.030 175.218 176.094 0.257 0.000 1.021 227 V CA 0.017 62.453 62.300 0.227 0.000 0.838 227 V CB 0.892 32.850 31.823 0.226 0.000 0.999 227 V HN 0.735 nan 8.190 nan 0.000 0.447 228 D N 3.017 123.518 120.400 0.169 0.000 2.440 228 D HA 0.238 4.876 4.640 -0.002 0.000 0.252 228 D C 1.186 177.544 176.300 0.097 0.000 1.180 228 D CA -0.092 53.990 54.000 0.138 0.000 0.894 228 D CB 1.949 42.807 40.800 0.098 0.000 1.111 228 D HN 0.461 nan 8.370 nan 0.000 0.544 229 S N 1.515 117.263 115.700 0.080 0.000 2.469 229 S HA -0.042 4.426 4.470 -0.002 0.000 0.238 229 S C 1.816 176.435 174.600 0.032 0.000 0.998 229 S CA 0.754 58.981 58.200 0.045 0.000 0.957 229 S CB -0.009 63.188 63.200 -0.006 0.000 0.764 229 S HN 0.427 nan 8.310 nan 0.000 0.514 230 G N 0.271 109.072 108.800 0.001 0.000 2.777 230 G HA2 0.227 4.186 3.960 -0.002 0.000 0.211 230 G HA3 0.227 4.186 3.960 -0.002 0.000 0.211 230 G C 0.276 175.161 174.900 -0.026 0.000 1.149 230 G CA 0.070 45.138 45.100 -0.053 0.000 0.785 230 G HN 0.480 nan 8.290 nan 0.000 0.536 231 T N 0.569 115.132 114.554 0.015 0.000 2.795 231 T HA 0.364 4.712 4.350 -0.002 0.000 0.282 231 T C 1.431 176.147 174.700 0.028 0.000 0.980 231 T CA -0.279 61.828 62.100 0.013 0.000 1.012 231 T CB 1.811 70.686 68.868 0.012 0.000 0.936 231 T HN -0.018 nan 8.240 nan 0.000 0.457 232 T N 3.381 117.947 114.554 0.018 0.000 2.777 232 T HA -0.014 4.334 4.350 -0.002 0.000 0.266 232 T C 0.992 175.702 174.700 0.015 0.000 1.040 232 T CA 0.960 63.077 62.100 0.028 0.000 1.141 232 T CB -0.043 68.833 68.868 0.014 0.000 0.868 232 T HN 0.407 nan 8.240 nan 0.000 0.444 233 N N 0.965 119.657 118.700 -0.013 0.000 2.476 233 N HA 0.325 5.063 4.740 -0.002 0.000 0.276 233 N C -0.870 174.618 175.510 -0.036 0.000 1.204 233 N CA -0.759 52.265 53.050 -0.042 0.000 0.974 233 N CB 0.487 38.923 38.487 -0.084 0.000 1.204 233 N HN 0.054 nan 8.380 nan 0.000 0.543 234 L N 1.712 122.901 121.223 -0.056 0.000 2.282 234 L HA 0.318 4.656 4.340 -0.002 0.000 0.287 234 L C -0.509 176.323 176.870 -0.062 0.000 1.075 234 L CA -0.253 54.563 54.840 -0.040 0.000 0.839 234 L CB -0.442 41.595 42.059 -0.037 0.000 1.219 234 L HN 0.356 nan 8.230 nan 0.000 0.434 235 R N 6.034 126.499 120.500 -0.059 0.000 2.297 235 R HA 0.567 4.906 4.340 -0.002 0.000 0.308 235 R C -0.897 175.375 176.300 -0.048 0.000 1.029 235 R CA -0.620 55.428 56.100 -0.086 0.000 0.929 235 R CB 1.528 31.771 30.300 -0.094 0.000 1.046 235 R HN 0.614 nan 8.270 nan 0.000 0.461 236 L N 3.973 125.176 121.223 -0.033 0.000 2.341 236 L HA 0.479 4.818 4.340 -0.002 0.000 0.267 236 L C -2.320 174.587 176.870 0.061 0.000 1.009 236 L CA -2.732 52.144 54.840 0.059 0.000 0.819 236 L CB 2.236 44.404 42.059 0.181 0.000 1.323 236 L HN 0.248 nan 8.230 nan 0.000 0.425 237 P HA 0.053 nan 4.420 nan 0.000 0.271 237 P C 0.246 177.651 177.300 0.175 0.000 1.226 237 P CA -0.187 62.979 63.100 0.111 0.000 0.765 237 P CB 0.869 32.668 31.700 0.165 0.000 0.835 238 K N 4.487 124.978 120.400 0.152 0.000 2.054 238 K HA -0.363 3.956 4.320 -0.002 0.000 0.227 238 K C 1.564 178.298 176.600 0.223 0.000 1.019 238 K CA 2.442 58.851 56.287 0.203 0.000 0.978 238 K CB -0.294 32.294 32.500 0.147 0.000 0.782 238 K HN 0.272 nan 8.250 nan 0.000 0.454 239 K N -0.267 120.224 120.400 0.152 0.000 2.044 239 K HA -0.183 4.135 4.320 -0.002 0.000 0.210 239 K C 2.101 178.768 176.600 0.112 0.000 1.049 239 K CA 2.090 58.436 56.287 0.098 0.000 0.927 239 K CB -0.207 32.317 32.500 0.039 0.000 0.713 239 K HN 0.114 nan 8.250 nan 0.000 0.443 240 V N 0.925 120.935 119.914 0.160 0.000 2.307 240 V HA -0.234 3.884 4.120 -0.002 0.000 0.245 240 V C 1.995 178.202 176.094 0.188 0.000 1.045 240 V CA 1.697 64.112 62.300 0.192 0.000 1.024 240 V CB -0.565 31.419 31.823 0.267 0.000 0.651 240 V HN 0.248 nan 8.190 nan 0.000 0.449 241 F N 1.595 121.592 119.950 0.078 0.000 2.120 241 F HA -0.238 4.288 4.527 -0.002 0.000 0.300 241 F C 2.329 178.170 175.800 0.069 0.000 1.095 241 F CA 2.198 60.244 58.000 0.076 0.000 1.249 241 F CB -0.352 38.693 39.000 0.076 0.000 0.995 241 F HN 0.276 nan 8.300 nan 0.000 0.480 242 E N 0.026 120.181 120.200 -0.075 0.000 2.106 242 E HA -0.143 4.205 4.350 -0.002 0.000 0.192 242 E C 2.406 178.900 176.600 -0.176 0.000 0.984 242 E CA 0.935 57.216 56.400 -0.199 0.000 0.806 242 E CB -0.432 29.243 29.700 -0.041 0.000 0.750 242 E HN 0.498 nan 8.360 nan 0.000 0.458 243 A N 1.674 124.451 122.820 -0.072 0.000 1.873 243 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 243 A C 2.411 179.951 177.584 -0.072 0.000 1.186 243 A CA 1.616 53.624 52.037 -0.048 0.000 0.616 243 A CB -0.678 18.334 19.000 0.021 0.000 0.823 243 A HN 0.283 nan 8.150 nan 0.000 0.442 244 A N -0.468 122.317 122.820 -0.059 0.000 1.865 244 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 244 A C 2.231 179.749 177.584 -0.109 0.000 1.191 244 A CA 1.951 53.960 52.037 -0.047 0.000 0.623 244 A CB -1.150 17.861 19.000 0.018 0.000 0.826 244 A HN 0.441 nan 8.150 nan 0.000 0.444 245 V N 0.414 120.169 119.914 -0.265 0.000 2.392 245 V HA -0.297 3.822 4.120 -0.002 0.000 0.249 245 V C 2.552 178.400 176.094 -0.410 0.000 1.059 245 V CA 2.442 64.526 62.300 -0.361 0.000 1.051 245 V CB -0.713 30.745 31.823 -0.610 0.000 0.658 245 V HN 0.679 nan 8.190 nan 0.000 0.455 246 K N -0.185 120.025 120.400 -0.316 0.000 2.032 246 K HA -0.224 4.094 4.320 -0.002 0.000 0.209 246 K C 2.500 178.985 176.600 -0.192 0.000 1.048 246 K CA 1.909 58.041 56.287 -0.260 0.000 0.927 246 K CB -0.314 32.081 32.500 -0.176 0.000 0.712 246 K HN 0.405 nan 8.250 nan 0.000 0.441 247 S N 0.378 116.003 115.700 -0.124 0.000 2.383 247 S HA -0.044 4.425 4.470 -0.002 0.000 0.227 247 S C 1.884 176.473 174.600 -0.019 0.000 1.026 247 S CA 0.908 59.074 58.200 -0.057 0.000 0.981 247 S CB -0.178 63.008 63.200 -0.023 0.000 0.818 247 S HN 0.315 nan 8.310 nan 0.000 0.472 248 I N 0.965 121.528 120.570 -0.011 0.000 2.252 248 I HA -0.168 4.001 4.170 -0.002 0.000 0.245 248 I C 2.546 178.728 176.117 0.107 0.000 1.102 248 I CA 1.139 62.525 61.300 0.143 0.000 1.385 248 I CB -0.311 37.867 38.000 0.298 0.000 1.064 248 I HN 0.248 nan 8.210 nan 0.000 0.414 249 K N 1.056 121.314 120.400 -0.236 0.000 2.032 249 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 249 K C 2.302 178.869 176.600 -0.056 0.000 1.048 249 K CA 1.676 57.804 56.287 -0.266 0.000 0.927 249 K CB -0.337 31.831 32.500 -0.553 0.000 0.712 249 K HN 0.302 nan 8.250 nan 0.000 0.441 250 A N 1.408 124.179 122.820 -0.081 0.000 1.917 250 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 250 A C 2.324 179.907 177.584 -0.001 0.000 1.182 250 A CA 2.104 54.116 52.037 -0.042 0.000 0.633 250 A CB -0.722 18.250 19.000 -0.047 0.000 0.819 250 A HN 0.386 nan 8.150 nan 0.000 0.448 251 A N -0.298 122.543 122.820 0.035 0.000 2.066 251 A HA 0.081 4.400 4.320 -0.002 0.000 0.218 251 A C 2.080 179.685 177.584 0.035 0.000 1.157 251 A CA 1.774 53.843 52.037 0.053 0.000 0.670 251 A CB -0.496 18.566 19.000 0.102 0.000 0.804 251 A HN 1.032 nan 8.150 nan 0.000 0.453 252 S N -0.412 115.320 115.700 0.053 0.000 2.575 252 S HA 0.080 4.549 4.470 -0.002 0.000 0.237 252 S C 1.401 176.009 174.600 0.014 0.000 0.975 252 S CA 0.595 58.779 58.200 -0.026 0.000 0.960 252 S CB -0.394 62.775 63.200 -0.050 0.000 0.822 252 S HN 0.706 nan 8.310 nan 0.000 0.472 253 S N 2.391 118.094 115.700 0.006 0.000 2.420 253 S HA -0.224 4.244 4.470 -0.002 0.000 0.237 253 S C 1.969 176.532 174.600 -0.061 0.000 1.023 253 S CA 1.750 59.937 58.200 -0.021 0.000 0.991 253 S CB -1.804 61.378 63.200 -0.030 0.000 0.792 253 S HN 0.809 nan 8.310 nan 0.000 0.488 254 T N -1.066 113.448 114.554 -0.067 0.000 3.025 254 T HA 0.053 4.402 4.350 -0.002 0.000 0.270 254 T C 0.448 175.079 174.700 -0.115 0.000 1.126 254 T CA 0.775 62.828 62.100 -0.078 0.000 1.105 254 T CB -0.372 68.456 68.868 -0.067 0.000 0.884 254 T HN 0.604 nan 8.240 nan 0.000 0.522 255 E N 0.355 120.451 120.200 -0.172 0.000 2.272 255 E HA 0.422 4.771 4.350 -0.002 0.000 0.269 255 E C -0.923 175.289 176.600 -0.646 0.000 0.877 255 E CA -0.987 55.197 56.400 -0.359 0.000 0.755 255 E CB 1.369 30.910 29.700 -0.265 0.000 1.192 255 E HN 0.042 nan 8.360 nan 0.000 0.422 256 K N 2.472 122.464 120.400 -0.681 0.000 2.164 256 K HA 0.535 4.853 4.320 -0.002 0.000 0.258 256 K C -0.821 175.309 176.600 -0.783 0.000 0.951 256 K CA -0.447 55.525 56.287 -0.524 0.000 0.844 256 K CB 0.985 33.357 32.500 -0.214 0.000 1.099 256 K HN 0.356 nan 8.250 nan 0.000 0.435 257 F N 1.931 121.984 119.950 0.171 0.000 2.565 257 F HA 0.331 4.857 4.527 -0.002 0.000 0.313 257 F C -1.773 174.155 175.800 0.213 0.000 1.091 257 F CA -2.183 55.861 58.000 0.073 0.000 0.915 257 F CB 1.431 40.332 39.000 -0.165 0.000 1.208 257 F HN 0.317 nan 8.300 nan 0.000 0.453 258 P HA 0.011 nan 4.420 nan 0.000 0.266 258 P C 0.039 177.568 177.300 0.381 0.000 1.195 258 P CA 0.085 63.339 63.100 0.258 0.000 0.768 258 P CB 0.964 32.762 31.700 0.163 0.000 0.838 259 D N 2.689 123.285 120.400 0.327 0.000 2.172 259 D HA -0.153 4.485 4.640 -0.002 0.000 0.196 259 D C 2.153 178.654 176.300 0.335 0.000 0.999 259 D CA 2.023 56.241 54.000 0.363 0.000 0.856 259 D CB -0.835 40.097 40.800 0.219 0.000 0.934 259 D HN 0.641 nan 8.370 nan 0.000 0.453 260 G N -0.060 108.886 108.800 0.243 0.000 2.479 260 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.220 260 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.220 260 G C 1.374 176.390 174.900 0.195 0.000 1.115 260 G CA 0.379 45.595 45.100 0.193 0.000 0.757 260 G HN 0.272 nan 8.290 nan 0.000 0.560 261 F N 0.363 120.341 119.950 0.047 0.000 2.098 261 F HA 0.059 4.584 4.527 -0.003 0.000 0.294 261 F C 2.100 177.810 175.800 -0.149 0.000 1.107 261 F CA 0.799 58.723 58.000 -0.127 0.000 1.234 261 F CB -0.406 38.399 39.000 -0.325 0.000 1.002 261 F HN 0.200 nan 8.300 nan 0.000 0.472 262 W N 0.692 121.888 121.300 -0.173 0.000 2.611 262 W HA 0.030 4.689 4.660 -0.002 0.000 0.251 262 W C 1.431 177.998 176.519 0.079 0.000 1.265 262 W CA 0.445 57.596 57.345 -0.325 0.000 1.295 262 W CB -0.484 28.860 29.460 -0.192 0.000 1.129 262 W HN 0.013 nan 8.180 nan 0.000 0.630 263 L N 0.216 121.598 121.223 0.265 0.000 2.667 263 L HA 0.353 4.691 4.340 -0.002 0.000 0.232 263 L C 1.871 178.837 176.870 0.160 0.000 1.138 263 L CA 0.401 55.398 54.840 0.261 0.000 0.921 263 L CB -0.673 41.511 42.059 0.208 0.000 1.180 263 L HN 0.166 nan 8.230 nan 0.000 0.487 264 G N 0.829 109.692 108.800 0.105 0.000 2.180 264 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.263 264 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.263 264 G C 0.687 175.622 174.900 0.059 0.000 0.989 264 G CA 0.790 45.922 45.100 0.053 0.000 0.692 264 G HN 0.566 nan 8.290 nan 0.000 0.526 265 E N -0.800 119.448 120.200 0.079 0.000 2.479 265 E HA 0.177 4.526 4.350 -0.002 0.000 0.193 265 E C 0.923 177.572 176.600 0.082 0.000 1.049 265 E CA 0.280 56.727 56.400 0.077 0.000 0.870 265 E CB 0.396 30.148 29.700 0.087 0.000 0.944 265 E HN 0.620 nan 8.360 nan 0.000 0.492 266 Q N 0.979 120.840 119.800 0.102 0.000 2.391 266 Q HA 0.350 4.689 4.340 -0.002 0.000 0.279 266 Q C -1.574 174.524 176.000 0.163 0.000 1.028 266 Q CA -0.656 55.215 55.803 0.113 0.000 0.836 266 Q CB 1.878 30.691 28.738 0.125 0.000 1.414 266 Q HN 0.144 nan 8.270 nan 0.000 0.397 267 L N -0.223 121.063 121.223 0.106 0.000 2.344 267 L HA 0.860 5.198 4.340 -0.002 0.000 0.272 267 L C -0.900 175.954 176.870 -0.027 0.000 1.035 267 L CA -0.926 53.976 54.840 0.103 0.000 0.807 267 L CB 1.473 43.554 42.059 0.038 0.000 1.237 267 L HN 0.297 nan 8.230 nan 0.000 0.442 268 V N 0.967 120.786 119.914 -0.157 0.000 2.581 268 V HA 0.517 4.635 4.120 -0.002 0.000 0.303 268 V C -0.168 175.598 176.094 -0.546 0.000 1.041 268 V CA -0.263 61.715 62.300 -0.537 0.000 0.907 268 V CB 1.677 32.827 31.823 -1.122 0.000 0.994 268 V HN 1.002 nan 8.190 nan 0.000 0.442 269 C N 3.353 122.263 119.300 -0.649 0.000 2.712 269 C HA 0.712 5.171 4.460 -0.002 0.000 0.308 269 C C -0.862 173.800 174.990 -0.547 0.000 1.201 269 C CA -1.041 57.721 59.018 -0.427 0.000 1.554 269 C CB 1.606 29.224 27.740 -0.204 0.000 2.117 269 C HN 0.874 nan 8.230 nan 0.000 0.480 270 W N 0.717 122.036 121.300 0.031 0.000 2.962 270 W HA 0.405 5.063 4.660 -0.003 0.000 0.341 270 W C -0.541 175.989 176.519 0.019 0.000 1.155 270 W CA -0.518 56.842 57.345 0.024 0.000 1.165 270 W CB 1.080 30.549 29.460 0.014 0.000 1.435 270 W HN 0.663 nan 8.180 nan 0.000 0.546 271 Q N 1.230 121.175 119.800 0.241 0.000 2.361 271 Q HA 0.295 4.633 4.340 -0.002 0.000 0.276 271 Q C 0.454 176.538 176.000 0.141 0.000 1.022 271 Q CA -0.002 55.885 55.803 0.139 0.000 0.898 271 Q CB 0.635 29.435 28.738 0.102 0.000 1.246 271 Q HN 0.421 nan 8.270 nan 0.000 0.410 272 A N 1.921 124.800 122.820 0.099 0.000 2.600 272 A HA 0.144 4.462 4.320 -0.002 0.000 0.253 272 A C 1.411 179.048 177.584 0.089 0.000 0.997 272 A CA 0.971 53.060 52.037 0.087 0.000 0.820 272 A CB -0.944 18.087 19.000 0.051 0.000 0.888 272 A HN 1.113 nan 8.150 nan 0.000 0.508 273 G N 1.788 110.653 108.800 0.109 0.000 2.257 273 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.267 273 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.267 273 G C 1.001 175.949 174.900 0.080 0.000 0.984 273 G CA 1.404 46.566 45.100 0.103 0.000 0.626 273 G HN 2.320 nan 8.290 nan 0.000 0.540 274 T N -0.581 114.009 114.554 0.060 0.000 3.278 274 T HA 0.432 4.780 4.350 -0.002 0.000 0.251 274 T C 0.794 175.367 174.700 -0.212 0.000 1.039 274 T CA 0.865 62.956 62.100 -0.015 0.000 0.935 274 T CB -0.041 68.847 68.868 0.033 0.000 1.034 274 T HN 0.380 nan 8.240 nan 0.000 0.575 275 T N 5.949 120.317 114.554 -0.309 0.000 2.793 275 T HA 0.168 4.517 4.350 -0.002 0.000 0.289 275 T C -1.994 172.095 174.700 -1.019 0.000 0.956 275 T CA -0.759 60.779 62.100 -0.936 0.000 1.177 275 T CB 0.745 68.927 68.868 -1.143 0.000 0.897 275 T HN 0.277 nan 8.240 nan 0.000 0.533 276 P HA 0.069 nan 4.420 nan 0.000 0.231 276 P C 0.291 177.394 177.300 -0.327 0.000 1.756 276 P CA -0.286 62.481 63.100 -0.554 0.000 0.990 276 P CB -0.335 31.085 31.700 -0.467 0.000 1.973 277 W N 2.210 123.429 121.300 -0.135 0.000 2.305 277 W HA -0.301 4.358 4.660 -0.002 0.000 0.308 277 W C 2.259 178.826 176.519 0.080 0.000 1.226 277 W CA 1.629 58.958 57.345 -0.026 0.000 1.253 277 W CB -1.464 27.966 29.460 -0.051 0.000 1.146 277 W HN 0.297 nan 8.180 nan 0.000 0.507 278 N N 1.660 120.497 118.700 0.229 0.000 2.205 278 N HA -0.235 4.504 4.740 -0.002 0.000 0.186 278 N C 1.510 177.066 175.510 0.076 0.000 1.015 278 N CA 2.325 55.447 53.050 0.122 0.000 0.862 278 N CB -1.115 37.371 38.487 -0.002 0.000 0.986 278 N HN 0.422 nan 8.380 nan 0.000 0.429 279 I N -3.686 116.886 120.570 0.003 0.000 2.676 279 I HA 0.122 4.290 4.170 -0.002 0.000 0.259 279 I C -0.266 175.799 176.117 -0.088 0.000 1.194 279 I CA 0.112 61.353 61.300 -0.098 0.000 1.473 279 I CB -0.388 37.472 38.000 -0.233 0.000 1.096 279 I HN -0.140 nan 8.210 nan 0.000 0.443 280 F N 3.750 123.792 119.950 0.154 0.000 2.399 280 F HA 0.465 4.991 4.527 -0.002 0.000 0.342 280 F C -1.863 174.094 175.800 0.262 0.000 1.106 280 F CA -2.521 55.638 58.000 0.264 0.000 1.196 280 F CB 0.145 39.307 39.000 0.270 0.000 1.163 280 F HN -0.087 nan 8.300 nan 0.000 0.547 281 P HA 0.255 nan 4.420 nan 0.000 0.278 281 P C -0.817 176.727 177.300 0.407 0.000 1.258 281 P CA -0.326 62.988 63.100 0.357 0.000 0.811 281 P CB 1.650 33.516 31.700 0.277 0.000 1.063 282 V N -0.742 119.332 119.914 0.267 0.000 3.214 282 V HA 0.513 4.632 4.120 -0.002 0.000 0.306 282 V C 0.243 176.467 176.094 0.216 0.000 1.078 282 V CA -0.589 61.856 62.300 0.243 0.000 1.077 282 V CB 0.277 32.185 31.823 0.141 0.000 1.121 282 V HN 0.326 nan 8.190 nan 0.000 0.468 283 I N 1.430 122.109 120.570 0.182 0.000 2.499 283 I HA 0.457 4.625 4.170 -0.002 0.000 0.288 283 I C -0.357 175.765 176.117 0.008 0.000 1.048 283 I CA -0.123 61.230 61.300 0.087 0.000 1.062 283 I CB 2.128 40.173 38.000 0.074 0.000 1.238 283 I HN 0.694 nan 8.210 nan 0.000 0.426 284 S N 6.933 122.597 115.700 -0.061 0.000 2.473 284 S HA 0.674 5.143 4.470 -0.002 0.000 0.307 284 S C -0.531 173.929 174.600 -0.235 0.000 1.094 284 S CA -0.621 57.468 58.200 -0.185 0.000 1.070 284 S CB 1.508 64.562 63.200 -0.242 0.000 1.019 284 S HN 0.345 nan 8.310 nan 0.000 0.480 285 L N 3.341 124.352 121.223 -0.353 0.000 2.333 285 L HA 0.505 4.843 4.340 -0.002 0.000 0.280 285 L C -1.375 175.198 176.870 -0.495 0.000 1.004 285 L CA -0.801 53.829 54.840 -0.350 0.000 0.820 285 L CB 0.983 42.841 42.059 -0.335 0.000 1.247 285 L HN 0.624 nan 8.230 nan 0.000 0.416 286 Y N 3.776 123.816 120.300 -0.434 0.000 2.327 286 Y HA 0.478 5.027 4.550 -0.003 0.000 0.336 286 Y C 0.131 175.766 175.900 -0.442 0.000 1.035 286 Y CA -0.235 57.594 58.100 -0.453 0.000 1.165 286 Y CB 1.177 39.422 38.460 -0.357 0.000 1.181 286 Y HN 0.347 nan 8.280 nan 0.000 0.494 287 L N 4.116 125.016 121.223 -0.540 0.000 2.331 287 L HA 0.486 4.824 4.340 -0.002 0.000 0.275 287 L C -0.002 176.766 176.870 -0.169 0.000 1.022 287 L CA -1.032 53.531 54.840 -0.461 0.000 0.812 287 L CB 1.702 43.260 42.059 -0.835 0.000 1.257 287 L HN 0.586 nan 8.230 nan 0.000 0.435 288 M N 1.402 121.025 119.600 0.038 0.000 2.238 288 M HA 0.220 4.699 4.480 -0.002 0.000 0.350 288 M C 0.420 176.920 176.300 0.332 0.000 1.321 288 M CA 0.155 55.556 55.300 0.168 0.000 1.097 288 M CB 0.777 33.468 32.600 0.151 0.000 1.713 288 M HN 0.738 nan 8.290 nan 0.000 0.455 289 G N 3.207 112.236 108.800 0.381 0.000 2.535 289 G HA2 0.240 4.199 3.960 -0.002 0.000 0.303 289 G HA3 0.240 4.199 3.960 -0.002 0.000 0.303 289 G C 0.189 175.258 174.900 0.281 0.000 1.237 289 G CA -0.400 44.972 45.100 0.453 0.000 0.986 289 G HN 0.874 nan 8.290 nan 0.000 0.494 290 E N -1.140 119.196 120.200 0.226 0.000 2.028 290 E HA -0.070 4.278 4.350 -0.002 0.000 0.190 290 E C 0.880 177.546 176.600 0.109 0.000 0.984 290 E CA 0.514 56.996 56.400 0.137 0.000 0.800 290 E CB -0.106 29.638 29.700 0.073 0.000 0.758 290 E HN 0.128 nan 8.360 nan 0.000 0.448 291 V N 3.349 123.329 119.914 0.110 0.000 2.540 291 V HA -0.054 4.064 4.120 -0.002 0.000 0.297 291 V C 0.426 176.585 176.094 0.107 0.000 1.024 291 V CA 0.422 62.776 62.300 0.090 0.000 1.105 291 V CB 0.736 32.614 31.823 0.092 0.000 0.938 291 V HN 0.211 nan 8.190 nan 0.000 0.482 292 T N 6.488 121.092 114.554 0.082 0.000 2.946 292 T HA -0.011 4.338 4.350 -0.002 0.000 0.312 292 T C 1.105 175.858 174.700 0.089 0.000 1.066 292 T CA 0.346 62.494 62.100 0.081 0.000 1.138 292 T CB -0.175 68.728 68.868 0.059 0.000 1.014 292 T HN 0.902 nan 8.240 nan 0.000 0.544 293 N N 0.226 118.982 118.700 0.093 0.000 2.778 293 N HA -0.169 4.569 4.740 -0.002 0.000 0.249 293 N C -0.026 175.557 175.510 0.121 0.000 1.069 293 N CA 1.029 54.135 53.050 0.093 0.000 0.831 293 N CB -0.740 37.790 38.487 0.072 0.000 1.142 293 N HN 0.759 nan 8.380 nan 0.000 0.573 294 Q N 0.066 119.957 119.800 0.152 0.000 2.257 294 Q HA 0.636 4.975 4.340 -0.002 0.000 0.262 294 Q C -0.300 175.857 176.000 0.261 0.000 0.997 294 Q CA -0.443 55.479 55.803 0.198 0.000 0.873 294 Q CB 1.732 30.593 28.738 0.205 0.000 1.312 294 Q HN 0.336 nan 8.270 nan 0.000 0.450 295 S N 1.230 117.124 115.700 0.324 0.000 2.588 295 S HA 0.729 5.197 4.470 -0.002 0.000 0.269 295 S C -1.208 173.677 174.600 0.474 0.000 1.157 295 S CA -0.852 57.582 58.200 0.389 0.000 0.824 295 S CB 0.886 64.251 63.200 0.275 0.000 1.126 295 S HN 0.597 nan 8.310 nan 0.000 0.464 296 F N -0.417 119.606 119.950 0.122 0.000 2.691 296 F HA 0.935 5.460 4.527 -0.002 0.000 0.334 296 F C -0.508 175.173 175.800 -0.198 0.000 1.107 296 F CA -1.398 56.532 58.000 -0.117 0.000 0.991 296 F CB 1.388 40.040 39.000 -0.580 0.000 1.400 296 F HN 0.973 nan 8.300 nan 0.000 0.503 297 R N 1.574 121.786 120.500 -0.480 0.000 2.725 297 R HA 0.772 5.111 4.340 -0.002 0.000 0.277 297 R C -1.671 174.243 176.300 -0.644 0.000 0.987 297 R CA -0.940 54.630 56.100 -0.885 0.000 0.901 297 R CB 2.413 31.830 30.300 -1.472 0.000 1.207 297 R HN 0.983 nan 8.270 nan 0.000 0.463 298 I N -0.609 119.527 120.570 -0.722 0.000 2.441 298 I HA 0.566 4.734 4.170 -0.002 0.000 0.295 298 I C -1.054 174.875 176.117 -0.314 0.000 0.994 298 I CA -0.790 60.120 61.300 -0.649 0.000 1.144 298 I CB 2.494 39.751 38.000 -1.240 0.000 1.314 298 I HN 0.541 nan 8.210 nan 0.000 0.445 299 T N 7.122 121.679 114.554 0.006 0.000 2.840 299 T HA 0.603 4.952 4.350 -0.002 0.000 0.287 299 T C -0.082 174.740 174.700 0.202 0.000 0.991 299 T CA -0.431 61.711 62.100 0.069 0.000 0.964 299 T CB 1.348 70.217 68.868 0.002 0.000 0.954 299 T HN 0.622 nan 8.240 nan 0.000 0.438 300 I N 0.928 121.596 120.570 0.163 0.000 2.822 300 I HA 0.762 4.930 4.170 -0.002 0.000 0.312 300 I C -0.763 175.416 176.117 0.104 0.000 1.011 300 I CA -1.387 59.968 61.300 0.092 0.000 1.105 300 I CB 1.063 39.144 38.000 0.134 0.000 1.291 300 I HN 0.403 nan 8.210 nan 0.000 0.474 301 L N 1.904 123.137 121.223 0.016 0.000 2.304 301 L HA 0.554 4.893 4.340 -0.002 0.000 0.268 301 L C -1.656 175.057 176.870 -0.261 0.000 1.010 301 L CA -1.714 53.113 54.840 -0.021 0.000 0.813 301 L CB 1.303 43.322 42.059 -0.066 0.000 1.315 301 L HN 0.390 nan 8.230 nan 0.000 0.445 302 P HA -0.171 nan 4.420 nan 0.000 0.221 302 P C 0.891 177.878 177.300 -0.521 0.000 1.145 302 P CA 1.172 63.683 63.100 -0.982 0.000 0.795 302 P CB 0.281 31.757 31.700 -0.374 0.000 0.775 303 Q N -0.746 118.727 119.800 -0.544 0.000 2.508 303 Q HA -0.139 4.200 4.340 -0.002 0.000 0.214 303 Q C 2.069 177.888 176.000 -0.302 0.000 0.979 303 Q CA 1.247 56.632 55.803 -0.697 0.000 0.911 303 Q CB -0.363 27.889 28.738 -0.811 0.000 0.969 303 Q HN 0.304 nan 8.270 nan 0.000 0.504 304 Q N -2.090 117.567 119.800 -0.238 0.000 2.387 304 Q HA 0.014 4.352 4.340 -0.002 0.000 0.212 304 Q C 0.824 176.821 176.000 -0.005 0.000 0.925 304 Q CA 0.677 56.424 55.803 -0.093 0.000 0.901 304 Q CB 0.296 29.004 28.738 -0.050 0.000 1.020 304 Q HN 0.647 nan 8.270 nan 0.000 0.545 305 Y N -1.724 118.561 120.300 -0.025 0.000 2.457 305 Y HA 0.460 5.009 4.550 -0.003 0.000 0.263 305 Y C -0.250 175.613 175.900 -0.062 0.000 1.164 305 Y CA -0.377 57.676 58.100 -0.077 0.000 1.274 305 Y CB 0.095 38.489 38.460 -0.110 0.000 1.097 305 Y HN -0.190 nan 8.280 nan 0.000 0.523 306 L N 3.881 125.083 121.223 -0.035 0.000 2.301 306 L HA 0.448 4.787 4.340 -0.002 0.000 0.278 306 L C -0.463 176.555 176.870 0.246 0.000 1.022 306 L CA -0.767 54.116 54.840 0.071 0.000 0.854 306 L CB 0.674 42.626 42.059 -0.178 0.000 1.226 306 L HN 0.050 nan 8.230 nan 0.000 0.429 307 R N 4.099 124.751 120.500 0.253 0.000 2.389 307 R HA 0.303 4.642 4.340 -0.002 0.000 0.295 307 R C -2.402 174.098 176.300 0.334 0.000 1.075 307 R CA -1.999 54.245 56.100 0.241 0.000 1.005 307 R CB 0.428 30.800 30.300 0.119 0.000 0.987 307 R HN 0.275 nan 8.270 nan 0.000 0.452 308 P HA 0.082 nan 4.420 nan 0.000 0.282 308 P C -0.306 176.966 177.300 -0.046 0.000 1.262 308 P CA -0.289 62.822 63.100 0.018 0.000 0.773 308 P CB 1.139 32.883 31.700 0.073 0.000 0.879 309 V N 0.388 120.230 119.914 -0.119 0.000 2.628 309 V HA 0.557 4.675 4.120 -0.002 0.000 0.306 309 V C -0.047 175.996 176.094 -0.086 0.000 1.045 309 V CA -1.368 60.891 62.300 -0.068 0.000 0.905 309 V CB 1.743 33.545 31.823 -0.036 0.000 0.997 309 V HN 0.320 nan 8.190 nan 0.000 0.436 310 E N 2.313 122.483 120.200 -0.050 0.000 2.324 310 E HA 0.205 4.554 4.350 -0.002 0.000 0.271 310 E C -0.585 175.990 176.600 -0.040 0.000 1.028 310 E CA 0.226 56.603 56.400 -0.038 0.000 0.890 310 E CB 1.054 30.742 29.700 -0.019 0.000 1.004 310 E HN 0.884 nan 8.360 nan 0.000 0.431 311 D N 4.134 124.508 120.400 -0.043 0.000 2.494 311 D HA 0.009 4.648 4.640 -0.002 0.000 0.217 311 D C 1.080 177.365 176.300 -0.024 0.000 1.153 311 D CA -0.069 53.909 54.000 -0.038 0.000 0.954 311 D CB 0.271 41.044 40.800 -0.045 0.000 1.034 311 D HN 0.345 nan 8.370 nan 0.000 0.518 312 V N 1.662 121.564 119.914 -0.019 0.000 2.736 312 V HA -0.163 3.956 4.120 -0.002 0.000 0.262 312 V C 1.118 177.205 176.094 -0.011 0.000 1.114 312 V CA 1.104 63.396 62.300 -0.013 0.000 1.133 312 V CB -1.600 30.216 31.823 -0.011 0.000 0.703 312 V HN 0.515 nan 8.190 nan 0.000 0.495 313 A N 1.199 124.011 122.820 -0.014 0.000 2.425 313 A HA 0.445 4.763 4.320 -0.002 0.000 0.249 313 A C 0.979 178.557 177.584 -0.011 0.000 1.084 313 A CA 0.440 52.469 52.037 -0.012 0.000 0.781 313 A CB -0.217 18.774 19.000 -0.016 0.000 1.019 313 A HN 0.700 nan 8.150 nan 0.000 0.490 314 T N 1.745 116.294 114.554 -0.008 0.000 4.597 314 T HA 0.342 4.690 4.350 -0.002 0.000 0.214 314 T C 0.355 175.052 174.700 -0.005 0.000 0.868 314 T CA 0.491 62.587 62.100 -0.006 0.000 1.157 314 T CB -1.611 67.254 68.868 -0.004 0.000 1.378 314 T HN 0.959 nan 8.240 nan 0.000 1.011 315 S N 0.615 116.311 115.700 -0.006 0.000 2.588 315 S HA 0.440 4.909 4.470 -0.002 0.000 0.275 315 S C -0.002 174.598 174.600 -0.001 0.000 1.130 315 S CA -1.143 57.055 58.200 -0.003 0.000 0.855 315 S CB 1.871 65.067 63.200 -0.006 0.000 1.116 315 S HN 0.132 nan 8.310 nan 0.000 0.472 316 Q N 0.726 120.530 119.800 0.006 0.000 2.222 316 Q HA 0.288 4.626 4.340 -0.002 0.000 0.206 316 Q C -0.788 175.226 176.000 0.023 0.000 0.877 316 Q CA 0.082 55.891 55.803 0.010 0.000 0.958 316 Q CB -0.445 28.299 28.738 0.011 0.000 1.075 316 Q HN 0.635 nan 8.270 nan 0.000 0.483 317 D N 1.375 121.788 120.400 0.021 0.000 2.382 317 D HA 0.065 4.703 4.640 -0.002 0.000 0.240 317 D C -0.447 175.873 176.300 0.032 0.000 1.146 317 D CA 0.400 54.422 54.000 0.038 0.000 0.897 317 D CB 0.690 41.496 40.800 0.011 0.000 1.197 317 D HN -0.129 nan 8.370 nan 0.000 0.432 318 D N 0.773 121.225 120.400 0.086 0.000 2.349 318 D HA 0.271 4.910 4.640 -0.002 0.000 0.232 318 D C -0.531 175.732 176.300 -0.062 0.000 1.071 318 D CA -0.270 53.750 54.000 0.034 0.000 0.832 318 D CB 0.700 41.625 40.800 0.208 0.000 1.086 318 D HN 0.195 nan 8.370 nan 0.000 0.504 319 C N 2.647 121.748 119.300 -0.331 0.000 2.454 319 C HA 0.709 5.167 4.460 -0.002 0.000 0.336 319 C C -0.494 174.104 174.990 -0.653 0.000 1.189 319 C CA -0.722 58.101 59.018 -0.324 0.000 1.877 319 C CB 0.039 27.675 27.740 -0.173 0.000 2.348 319 C HN 0.549 nan 8.230 nan 0.000 0.508 320 Y N -0.469 119.864 120.300 0.056 0.000 2.655 320 Y HA 0.592 5.141 4.550 -0.002 0.000 0.336 320 Y C -0.073 175.909 175.900 0.135 0.000 1.154 320 Y CA -1.055 57.113 58.100 0.113 0.000 1.055 320 Y CB 1.250 39.810 38.460 0.166 0.000 1.295 320 Y HN 0.437 nan 8.280 nan 0.000 0.465 321 K N 0.819 121.411 120.400 0.320 0.000 2.371 321 K HA 0.394 4.712 4.320 -0.002 0.000 0.251 321 K C -1.747 174.954 176.600 0.168 0.000 0.934 321 K CA -0.924 55.492 56.287 0.216 0.000 0.798 321 K CB 2.274 34.839 32.500 0.109 0.000 1.204 321 K HN 0.529 nan 8.250 nan 0.000 0.427 322 F N 1.852 121.635 119.950 -0.278 0.000 2.472 322 F HA 0.217 4.743 4.527 -0.002 0.000 0.364 322 F C 0.342 176.071 175.800 -0.118 0.000 1.090 322 F CA -0.240 57.534 58.000 -0.376 0.000 1.188 322 F CB 0.784 39.201 39.000 -0.971 0.000 1.105 322 F HN 0.603 nan 8.300 nan 0.000 0.536 323 A N 7.909 130.474 122.820 -0.425 0.000 2.713 323 A HA 0.431 4.749 4.320 -0.002 0.000 0.296 323 A C -0.157 177.166 177.584 -0.434 0.000 1.255 323 A CA -0.281 51.572 52.037 -0.306 0.000 0.955 323 A CB -0.911 18.025 19.000 -0.106 0.000 1.149 323 A HN 0.619 nan 8.150 nan 0.000 0.538 324 I N 1.654 121.714 120.570 -0.850 0.000 2.389 324 I HA 0.371 4.539 4.170 -0.002 0.000 0.288 324 I C 0.059 176.080 176.117 -0.160 0.000 0.999 324 I CA -0.315 60.694 61.300 -0.486 0.000 1.129 324 I CB 2.054 39.725 38.000 -0.548 0.000 1.288 324 I HN 0.350 nan 8.210 nan 0.000 0.444 325 S N 4.486 120.059 115.700 -0.211 0.000 2.661 325 S HA 0.480 4.949 4.470 -0.002 0.000 0.285 325 S C -0.796 173.284 174.600 -0.865 0.000 1.138 325 S CA -0.914 56.988 58.200 -0.497 0.000 0.855 325 S CB 1.976 65.012 63.200 -0.273 0.000 1.136 325 S HN 0.617 nan 8.310 nan 0.000 0.484 326 Q N 0.380 119.474 119.800 -1.176 0.000 2.373 326 Q HA 0.511 4.850 4.340 -0.002 0.000 0.255 326 Q C -0.668 175.141 176.000 -0.319 0.000 0.980 326 Q CA -0.084 55.249 55.803 -0.783 0.000 0.882 326 Q CB 0.909 29.317 28.738 -0.550 0.000 1.249 326 Q HN 0.766 nan 8.270 nan 0.000 0.438 327 S N 0.572 116.165 115.700 -0.179 0.000 2.540 327 S HA 0.389 4.857 4.470 -0.002 0.000 0.275 327 S C -0.365 174.188 174.600 -0.078 0.000 1.123 327 S CA -0.272 57.858 58.200 -0.116 0.000 0.907 327 S CB 1.515 64.650 63.200 -0.109 0.000 1.081 327 S HN 0.673 nan 8.310 nan 0.000 0.476 328 S N 1.179 116.828 115.700 -0.085 0.000 2.629 328 S HA 0.151 4.619 4.470 -0.002 0.000 0.236 328 S C 0.735 175.239 174.600 -0.159 0.000 1.010 328 S CA 0.351 58.498 58.200 -0.090 0.000 0.981 328 S CB -0.068 63.103 63.200 -0.048 0.000 0.919 328 S HN 0.890 nan 8.310 nan 0.000 0.514 329 T N -1.409 113.047 114.554 -0.163 0.000 3.252 329 T HA 0.628 4.976 4.350 -0.002 0.000 0.286 329 T C 0.847 175.407 174.700 -0.233 0.000 1.013 329 T CA 0.006 61.988 62.100 -0.196 0.000 0.914 329 T CB 0.105 68.883 68.868 -0.149 0.000 1.131 329 T HN 1.184 nan 8.240 nan 0.000 0.529 330 G N 1.060 109.723 108.800 -0.229 0.000 2.655 330 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.680 330 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.680 330 G C -0.471 174.363 174.900 -0.109 0.000 1.302 330 G CA -0.719 44.272 45.100 -0.182 0.000 0.872 330 G HN 0.420 nan 8.290 nan 0.000 0.540 331 T N 0.134 114.654 114.554 -0.058 0.000 2.870 331 T HA 0.464 4.812 4.350 -0.002 0.000 0.300 331 T C 0.391 175.057 174.700 -0.057 0.000 0.989 331 T CA 0.230 62.312 62.100 -0.030 0.000 1.139 331 T CB 1.178 70.053 68.868 0.011 0.000 0.920 331 T HN 1.124 nan 8.240 nan 0.000 0.537 332 V N 5.464 125.349 119.914 -0.049 0.000 2.349 332 V HA 0.293 4.412 4.120 -0.002 0.000 0.284 332 V C 0.044 176.134 176.094 -0.006 0.000 1.014 332 V CA -0.649 61.626 62.300 -0.041 0.000 0.826 332 V CB 1.317 33.107 31.823 -0.056 0.000 1.009 332 V HN 0.909 nan 8.190 nan 0.000 0.431 333 M N 4.654 124.268 119.600 0.024 0.000 2.775 333 M HA 0.341 4.819 4.480 -0.002 0.000 0.313 333 M C 1.056 177.400 176.300 0.073 0.000 1.429 333 M CA 0.218 55.548 55.300 0.050 0.000 1.494 333 M CB 0.306 32.951 32.600 0.075 0.000 1.274 333 M HN 0.802 nan 8.290 nan 0.000 0.491 334 G N 0.734 109.565 108.800 0.051 0.000 2.504 334 G HA2 0.449 4.408 3.960 -0.002 0.000 0.257 334 G HA3 0.449 4.408 3.960 -0.002 0.000 0.257 334 G C 0.937 175.881 174.900 0.074 0.000 1.451 334 G CA 0.074 45.209 45.100 0.058 0.000 1.059 334 G HN 0.677 nan 8.290 nan 0.000 0.550 335 A N -1.468 121.398 122.820 0.078 0.000 1.978 335 A HA -0.018 4.300 4.320 -0.002 0.000 0.220 335 A C 2.511 180.138 177.584 0.073 0.000 1.170 335 A CA 2.012 54.106 52.037 0.095 0.000 0.636 335 A CB -0.681 18.424 19.000 0.177 0.000 0.810 335 A HN 0.468 nan 8.150 nan 0.000 0.448 336 V N 0.199 120.150 119.914 0.061 0.000 2.392 336 V HA -0.257 3.861 4.120 -0.002 0.000 0.249 336 V C 2.383 178.519 176.094 0.069 0.000 1.059 336 V CA 1.827 64.160 62.300 0.055 0.000 1.051 336 V CB -0.562 31.285 31.823 0.041 0.000 0.658 336 V HN 0.529 nan 8.190 nan 0.000 0.455 337 I N -0.856 119.773 120.570 0.098 0.000 2.296 337 I HA -0.120 4.048 4.170 -0.002 0.000 0.242 337 I C 2.427 178.682 176.117 0.229 0.000 1.087 337 I CA 1.603 63.012 61.300 0.181 0.000 1.393 337 I CB -0.879 37.223 38.000 0.170 0.000 1.093 337 I HN 0.279 nan 8.210 nan 0.000 0.421 338 M N 0.234 119.938 119.600 0.173 0.000 2.195 338 M HA -0.227 4.251 4.480 -0.002 0.000 0.260 338 M C 1.777 178.088 176.300 0.018 0.000 1.066 338 M CA 1.634 57.017 55.300 0.139 0.000 1.089 338 M CB -0.570 32.070 32.600 0.066 0.000 1.377 338 M HN 0.238 nan 8.290 nan 0.000 0.411 339 E N -0.243 119.933 120.200 -0.040 0.000 2.409 339 E HA -0.074 4.274 4.350 -0.002 0.000 0.198 339 E C 1.955 178.452 176.600 -0.171 0.000 1.024 339 E CA 0.637 56.978 56.400 -0.097 0.000 0.861 339 E CB -0.125 29.548 29.700 -0.046 0.000 0.788 339 E HN 0.620 nan 8.360 nan 0.000 0.521 340 G N 0.068 108.655 108.800 -0.356 0.000 2.603 340 G HA2 0.057 4.016 3.960 -0.002 0.000 0.214 340 G HA3 0.057 4.016 3.960 -0.002 0.000 0.214 340 G C 0.245 174.412 174.900 -1.221 0.000 1.140 340 G CA 0.018 44.581 45.100 -0.895 0.000 0.800 340 G HN 0.009 nan 8.290 nan 0.000 0.533 341 F N -2.346 117.626 119.950 0.037 0.000 2.640 341 F HA 0.538 5.064 4.527 -0.003 0.000 0.324 341 F C -0.845 175.016 175.800 0.101 0.000 1.077 341 F CA -1.911 56.140 58.000 0.086 0.000 0.965 341 F CB 1.196 40.285 39.000 0.149 0.000 1.351 341 F HN -0.098 nan 8.300 nan 0.000 0.487 342 Y N 1.647 122.031 120.300 0.139 0.000 2.327 342 Y HA 0.658 5.206 4.550 -0.003 0.000 0.336 342 Y C -1.027 174.779 175.900 -0.157 0.000 1.035 342 Y CA -1.486 56.596 58.100 -0.029 0.000 1.165 342 Y CB 0.911 39.337 38.460 -0.057 0.000 1.181 342 Y HN 0.310 nan 8.280 nan 0.000 0.494 343 V N 7.376 126.967 119.914 -0.538 0.000 2.444 343 V HA 0.358 4.476 4.120 -0.002 0.000 0.294 343 V C -0.752 174.724 176.094 -1.031 0.000 1.022 343 V CA -1.047 60.745 62.300 -0.847 0.000 0.850 343 V CB 1.406 32.758 31.823 -0.784 0.000 0.992 343 V HN 0.575 nan 8.190 nan 0.000 0.426 344 V N 5.605 124.861 119.914 -1.098 0.000 2.383 344 V HA 0.435 4.553 4.120 -0.002 0.000 0.275 344 V C -0.469 175.094 176.094 -0.886 0.000 1.036 344 V CA -0.262 61.524 62.300 -0.856 0.000 0.889 344 V CB 1.047 32.489 31.823 -0.636 0.000 0.985 344 V HN 0.695 nan 8.190 nan 0.000 0.459 345 F N 3.003 122.430 119.950 -0.871 0.000 2.303 345 F HA 0.318 4.843 4.527 -0.002 0.000 0.368 345 F C 0.803 176.268 175.800 -0.558 0.000 1.105 345 F CA -0.391 57.064 58.000 -0.909 0.000 1.153 345 F CB 0.813 38.752 39.000 -1.768 0.000 1.362 345 F HN 0.421 nan 8.300 nan 0.000 0.511 346 D N 3.981 124.312 120.400 -0.115 0.000 2.639 346 D HA 0.123 4.761 4.640 -0.002 0.000 0.233 346 D C 1.435 177.809 176.300 0.124 0.000 1.161 346 D CA 0.014 54.026 54.000 0.019 0.000 1.003 346 D CB 0.210 41.047 40.800 0.062 0.000 1.034 346 D HN 0.513 nan 8.370 nan 0.000 0.514 347 R N 0.816 121.435 120.500 0.198 0.000 2.154 347 R HA -0.209 4.130 4.340 -0.002 0.000 0.248 347 R C 2.116 178.565 176.300 0.249 0.000 1.155 347 R CA 1.684 57.998 56.100 0.356 0.000 0.979 347 R CB -0.001 30.572 30.300 0.456 0.000 0.869 347 R HN 0.306 nan 8.270 nan 0.000 0.452 348 A N 1.210 124.138 122.820 0.180 0.000 1.845 348 A HA -0.152 4.167 4.320 -0.002 0.000 0.215 348 A C 1.757 179.385 177.584 0.073 0.000 1.195 348 A CA 1.301 53.409 52.037 0.118 0.000 0.616 348 A CB -0.275 18.780 19.000 0.092 0.000 0.832 348 A HN 0.230 nan 8.150 nan 0.000 0.443 349 R N -0.778 119.750 120.500 0.048 0.000 2.391 349 R HA 0.150 4.489 4.340 -0.002 0.000 0.249 349 R C -0.123 176.205 176.300 0.046 0.000 0.957 349 R CA 0.277 56.384 56.100 0.011 0.000 1.093 349 R CB -0.190 30.072 30.300 -0.064 0.000 1.156 349 R HN 0.540 nan 8.270 nan 0.000 0.526 350 K N 2.054 122.514 120.400 0.099 0.000 4.040 350 K HA -0.249 4.069 4.320 -0.002 0.000 0.279 350 K C -1.092 175.597 176.600 0.147 0.000 0.890 350 K CA 0.852 57.220 56.287 0.136 0.000 0.782 350 K CB -0.621 31.928 32.500 0.082 0.000 1.613 350 K HN 0.516 nan 8.250 nan 0.000 0.440 351 R N 0.534 121.134 120.500 0.166 0.000 2.709 351 R HA 0.539 4.878 4.340 -0.002 0.000 0.270 351 R C -1.150 175.231 176.300 0.136 0.000 1.038 351 R CA -1.154 55.054 56.100 0.179 0.000 0.872 351 R CB 0.942 31.344 30.300 0.171 0.000 1.259 351 R HN 0.081 nan 8.270 nan 0.000 0.473 352 I N 1.011 121.629 120.570 0.080 0.000 2.465 352 I HA 0.532 4.700 4.170 -0.002 0.000 0.291 352 I C 0.036 175.936 176.117 -0.363 0.000 1.014 352 I CA -0.951 60.184 61.300 -0.274 0.000 1.093 352 I CB 2.363 40.112 38.000 -0.418 0.000 1.267 352 I HN 0.849 nan 8.210 nan 0.000 0.431 353 G N 5.247 113.544 108.800 -0.839 0.000 2.416 353 G HA2 0.734 4.692 3.960 -0.002 0.000 0.329 353 G HA3 0.734 4.692 3.960 -0.002 0.000 0.329 353 G C -1.268 173.075 174.900 -0.928 0.000 1.173 353 G CA -0.244 44.157 45.100 -1.164 0.000 0.929 353 G HN 0.306 nan 8.290 nan 0.000 0.475 354 F N 0.535 120.222 119.950 -0.438 0.000 2.522 354 F HA 0.811 5.337 4.527 -0.002 0.000 0.324 354 F C 0.444 176.182 175.800 -0.103 0.000 1.077 354 F CA -0.708 57.142 58.000 -0.250 0.000 0.944 354 F CB 2.777 41.648 39.000 -0.215 0.000 1.175 354 F HN 0.716 nan 8.300 nan 0.000 0.468 355 A N 0.787 123.755 122.820 0.246 0.000 2.589 355 A HA 0.617 4.935 4.320 -0.002 0.000 0.296 355 A C -1.498 176.381 177.584 0.493 0.000 1.062 355 A CA -0.825 51.424 52.037 0.353 0.000 0.686 355 A CB 0.846 20.026 19.000 0.300 0.000 1.282 355 A HN 0.483 nan 8.150 nan 0.000 0.404 356 V N 2.251 122.435 119.914 0.451 0.000 2.506 356 V HA 0.132 4.251 4.120 -0.002 0.000 0.296 356 V C 1.315 177.579 176.094 0.284 0.000 1.004 356 V CA 1.029 63.515 62.300 0.310 0.000 1.150 356 V CB 0.647 32.585 31.823 0.192 0.000 0.911 356 V HN 1.029 nan 8.190 nan 0.000 0.476 357 S N 4.951 120.766 115.700 0.192 0.000 2.533 357 S HA 0.317 4.785 4.470 -0.002 0.000 0.282 357 S C 1.348 176.061 174.600 0.187 0.000 1.304 357 S CA -0.187 58.127 58.200 0.190 0.000 1.063 357 S CB 1.219 64.482 63.200 0.106 0.000 0.881 357 S HN 1.028 nan 8.310 nan 0.000 0.493 358 A N 3.453 126.331 122.820 0.096 0.000 2.216 358 A HA 0.001 4.320 4.320 -0.002 0.000 0.214 358 A C 1.783 179.368 177.584 0.002 0.000 1.160 358 A CA 1.060 53.117 52.037 0.034 0.000 0.725 358 A CB -1.181 17.808 19.000 -0.019 0.000 0.784 358 A HN 1.370 nan 8.150 nan 0.000 0.472 359 C N -0.923 118.385 119.300 0.015 0.000 2.994 359 C HA 0.384 4.843 4.460 -0.002 0.000 0.284 359 C C 0.769 175.746 174.990 -0.021 0.000 1.404 359 C CA -0.367 58.637 59.018 -0.023 0.000 1.775 359 C CB -1.893 25.830 27.740 -0.028 0.000 2.458 359 C HN 0.656 nan 8.230 nan 0.000 0.593 360 H N 0.409 119.455 119.070 -0.040 0.000 2.690 360 H HA 0.504 5.058 4.556 -0.003 0.000 0.365 360 H C -0.797 174.521 175.328 -0.016 0.000 1.142 360 H CA -0.107 55.897 56.048 -0.073 0.000 1.417 360 H CB 0.994 30.664 29.762 -0.153 0.000 1.446 360 H HN 0.167 nan 8.280 nan 0.000 0.599 361 V N 5.969 125.862 119.914 -0.035 0.000 2.455 361 V HA 0.164 4.282 4.120 -0.002 0.000 0.273 361 V C 0.578 176.604 176.094 -0.113 0.000 1.045 361 V CA -0.014 62.182 62.300 -0.172 0.000 0.976 361 V CB -0.013 31.700 31.823 -0.182 0.000 0.993 361 V HN 0.998 nan 8.190 nan 0.000 0.475 362 H N 2.661 121.567 119.070 -0.274 0.000 2.928 362 H HA 0.680 5.235 4.556 -0.003 0.000 0.285 362 H C -1.437 173.730 175.328 -0.270 0.000 1.438 362 H CA -0.967 54.945 56.048 -0.227 0.000 1.176 362 H CB 1.926 31.631 29.762 -0.095 0.000 1.864 362 H HN 0.628 nan 8.280 nan 0.000 0.567 363 D N -1.325 118.972 120.400 -0.171 0.000 2.525 363 D HA 0.105 4.743 4.640 -0.002 0.000 0.249 363 D C 0.861 177.132 176.300 -0.048 0.000 1.072 363 D CA -0.847 53.041 54.000 -0.188 0.000 1.067 363 D CB 1.431 42.188 40.800 -0.073 0.000 1.282 363 D HN 0.699 nan 8.370 nan 0.000 0.587 364 E N -1.142 118.896 120.200 -0.270 0.000 2.401 364 E HA -0.121 4.228 4.350 -0.002 0.000 0.199 364 E C 0.508 176.815 176.600 -0.489 0.000 1.023 364 E CA 0.837 56.982 56.400 -0.426 0.000 0.859 364 E CB -0.108 29.183 29.700 -0.682 0.000 0.780 364 E HN 0.566 nan 8.360 nan 0.000 0.523 365 F N -0.305 119.687 119.950 0.070 0.000 2.559 365 F HA 0.311 4.837 4.527 -0.002 0.000 0.286 365 F C 1.069 176.904 175.800 0.059 0.000 1.108 365 F CA -0.116 57.920 58.000 0.060 0.000 1.436 365 F CB 0.532 39.567 39.000 0.058 0.000 1.130 365 F HN -0.295 nan 8.300 nan 0.000 0.584 366 R N -0.248 120.388 120.500 0.227 0.000 2.771 366 R HA 0.575 4.914 4.340 -0.002 0.000 0.274 366 R C -0.863 175.510 176.300 0.122 0.000 0.987 366 R CA -0.597 55.593 56.100 0.151 0.000 0.908 366 R CB 2.196 32.585 30.300 0.148 0.000 1.213 366 R HN -0.002 nan 8.270 nan 0.000 0.468 367 T N -1.898 112.698 114.554 0.070 0.000 2.896 367 T HA 0.686 5.034 4.350 -0.002 0.000 0.297 367 T C -0.078 174.623 174.700 0.001 0.000 1.108 367 T CA -0.882 61.272 62.100 0.091 0.000 1.004 367 T CB 1.830 70.654 68.868 -0.073 0.000 1.159 367 T HN 0.662 nan 8.240 nan 0.000 0.499 368 A N 1.082 123.754 122.820 -0.247 0.000 2.475 368 A HA 0.716 5.034 4.320 -0.002 0.000 0.239 368 A C 0.611 178.109 177.584 -0.143 0.000 1.087 368 A CA 0.026 51.821 52.037 -0.403 0.000 0.779 368 A CB -0.669 17.699 19.000 -1.054 0.000 1.036 368 A HN 1.944 nan 8.150 nan 0.000 0.506 369 A N -0.398 122.476 122.820 0.091 0.000 2.606 369 A HA 0.654 4.973 4.320 -0.002 0.000 0.293 369 A C -1.297 176.391 177.584 0.172 0.000 1.082 369 A CA -0.365 51.746 52.037 0.124 0.000 0.685 369 A CB 1.406 20.435 19.000 0.047 0.000 1.284 369 A HN 1.556 nan 8.150 nan 0.000 0.408 370 V N 1.342 121.314 119.914 0.098 0.000 2.567 370 V HA 0.570 4.688 4.120 -0.002 0.000 0.298 370 V C -0.679 175.356 176.094 -0.099 0.000 1.047 370 V CA -0.331 61.964 62.300 -0.007 0.000 0.880 370 V CB 1.250 33.154 31.823 0.135 0.000 1.009 370 V HN 0.968 nan 8.190 nan 0.000 0.429 371 E N 2.166 122.204 120.200 -0.270 0.000 2.367 371 E HA 0.889 5.237 4.350 -0.002 0.000 0.273 371 E C -0.090 176.072 176.600 -0.730 0.000 0.903 371 E CA -0.716 55.461 56.400 -0.372 0.000 0.764 371 E CB 2.947 32.584 29.700 -0.104 0.000 1.252 371 E HN 0.933 nan 8.360 nan 0.000 0.446 372 G N 1.129 109.337 108.800 -0.987 0.000 2.441 372 G HA2 0.445 4.404 3.960 -0.002 0.000 0.294 372 G HA3 0.445 4.404 3.960 -0.002 0.000 0.294 372 G C -2.970 171.592 174.900 -0.564 0.000 1.393 372 G CA -0.772 43.586 45.100 -1.238 0.000 0.796 372 G HN 0.374 nan 8.290 nan 0.000 0.494 373 P HA 0.763 nan 4.420 nan 0.000 0.283 373 P C -1.561 175.390 177.300 -0.582 0.000 1.278 373 P CA -0.623 62.305 63.100 -0.287 0.000 0.834 373 P CB 1.520 33.293 31.700 0.122 0.000 1.150 374 F N -0.928 119.075 119.950 0.089 0.000 2.518 374 F HA 0.254 4.779 4.527 -0.002 0.000 0.323 374 F C 0.068 175.910 175.800 0.070 0.000 1.129 374 F CA -1.037 57.012 58.000 0.081 0.000 0.920 374 F CB 2.126 41.196 39.000 0.116 0.000 1.160 374 F HN -0.112 nan 8.300 nan 0.000 0.440 375 V N 3.199 123.234 119.914 0.202 0.000 2.339 375 V HA 0.416 4.535 4.120 -0.002 0.000 0.261 375 V C -0.166 175.987 176.094 0.098 0.000 1.058 375 V CA -0.183 62.194 62.300 0.129 0.000 0.897 375 V CB 0.103 31.979 31.823 0.088 0.000 1.052 375 V HN 0.881 nan 8.190 nan 0.000 0.480 376 T N 3.252 117.857 114.554 0.086 0.000 2.883 376 T HA 0.802 5.150 4.350 -0.002 0.000 0.301 376 T C -0.551 174.178 174.700 0.048 0.000 1.158 376 T CA -0.823 61.303 62.100 0.044 0.000 1.007 376 T CB 1.955 70.827 68.868 0.007 0.000 1.186 376 T HN 0.198 nan 8.240 nan 0.000 0.499 377 L N -0.014 121.228 121.223 0.032 0.000 2.491 377 L HA 0.577 4.915 4.340 -0.002 0.000 0.264 377 L C -0.123 176.765 176.870 0.030 0.000 1.053 377 L CA -1.289 53.572 54.840 0.034 0.000 0.858 377 L CB 0.227 42.302 42.059 0.026 0.000 1.519 377 L HN 0.642 nan 8.230 nan 0.000 0.508 378 D N 0.294 120.712 120.400 0.030 0.000 2.733 378 D HA -0.222 4.416 4.640 -0.002 0.000 0.228 378 D C 0.917 177.238 176.300 0.034 0.000 1.182 378 D CA 0.946 54.963 54.000 0.027 0.000 0.620 378 D CB -0.599 40.211 40.800 0.017 0.000 1.027 378 D HN 0.473 nan 8.370 nan 0.000 0.415 379 M N -0.796 118.832 119.600 0.046 0.000 2.722 379 M HA -0.080 4.399 4.480 -0.002 0.000 0.238 379 M C 1.781 178.120 176.300 0.065 0.000 1.098 379 M CA 0.777 56.111 55.300 0.057 0.000 1.062 379 M CB 0.082 32.725 32.600 0.071 0.000 1.573 379 M HN 0.044 nan 8.290 nan 0.000 0.531 380 E N 0.451 120.684 120.200 0.056 0.000 2.452 380 E HA -0.095 4.253 4.350 -0.002 0.000 0.197 380 E C 1.177 177.809 176.600 0.053 0.000 1.022 380 E CA 0.188 56.623 56.400 0.059 0.000 0.890 380 E CB 0.401 30.131 29.700 0.049 0.000 0.918 380 E HN 0.343 nan 8.360 nan 0.000 0.496 381 D N 0.473 120.898 120.400 0.042 0.000 2.123 381 D HA -0.186 4.452 4.640 -0.002 0.000 0.196 381 D C 1.835 178.166 176.300 0.053 0.000 0.992 381 D CA 1.182 55.202 54.000 0.034 0.000 0.833 381 D CB -0.208 40.603 40.800 0.018 0.000 0.954 381 D HN 0.344 nan 8.370 nan 0.000 0.455 382 C N 1.255 120.593 119.300 0.064 0.000 2.363 382 C HA -0.104 4.354 4.460 -0.002 0.000 0.274 382 C C 1.833 176.902 174.990 0.130 0.000 1.183 382 C CA 0.388 59.459 59.018 0.089 0.000 1.771 382 C CB -1.616 26.189 27.740 0.109 0.000 2.059 382 C HN 0.310 nan 8.230 nan 0.000 0.455 383 G N -0.631 108.246 108.800 0.129 0.000 2.265 383 G HA2 0.221 4.180 3.960 -0.002 0.000 0.240 383 G HA3 0.221 4.180 3.960 -0.002 0.000 0.240 383 G C -0.582 174.432 174.900 0.190 0.000 1.270 383 G CA 0.114 45.310 45.100 0.161 0.000 0.901 383 G HN 0.528 nan 8.290 nan 0.000 0.507 384 Y N 3.037 123.407 120.300 0.117 0.000 2.301 384 Y HA 0.431 4.980 4.550 -0.003 0.000 0.325 384 Y C 0.386 176.348 175.900 0.104 0.000 1.203 384 Y CA -0.760 57.416 58.100 0.128 0.000 1.255 384 Y CB 0.990 39.564 38.460 0.190 0.000 1.232 384 Y HN 0.551 nan 8.280 nan 0.000 0.501 385 N N 0.000 118.270 118.700 -0.717 0.000 1.763 385 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 385 N CA 0.000 52.745 53.050 -0.509 0.000 0.885 385 N CB 0.000 38.337 38.487 -0.251 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667