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 1qub_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRTcPKPDDL PFSTVVPLKT FYEPGEEITY ScKPGYVSRG GMRKFIcPLT DATA SEQUENCE GLWPINTLKc TPRVcPFAGI LENGAVRYTT FEYPNTISFS cNTGFYLNGA DATA SEQUENCE DSAKcTEEGK WSPELPVcAP IIcPPPSIPT FATLRVYKPS AGNNSLYRDT DATA SEQUENCE AVFEcLPQHA MFGNDTITcT THGNWTKLPE cREVKCPFPS RPDNGFVNYP DATA SEQUENCE AKPTLYYKDK ATFGcHDGYS LDGPEEIECT KLGNWSAMPS cKAScKVPVK DATA SEQUENCE KATVVYQGER VKIQEKFKNG MLHGDKVSFF cKNKEKKcSY TEDAQcIDGT DATA SEQUENCE IEVPKcFKEH XXXXXXXTDA SDVKPc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.871 174.900 -0.049 0.000 0.946 1 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 2 R N -0.999 119.471 120.500 -0.050 0.000 2.453 2 R HA 0.268 4.608 4.340 0.000 0.000 0.233 2 R C 0.338 176.622 176.300 -0.026 0.000 0.895 2 R CA 1.023 57.100 56.100 -0.039 0.000 1.028 2 R CB 1.053 31.328 30.300 -0.042 0.000 1.255 2 R HN 0.796 nan 8.270 nan 0.000 0.571 3 T N -2.594 111.940 114.554 -0.033 0.000 2.889 3 T HA 0.377 4.727 4.350 0.000 0.000 0.315 3 T C -0.330 174.356 174.700 -0.023 0.000 1.291 3 T CA -0.789 61.324 62.100 0.023 0.000 1.028 3 T CB 1.845 70.780 68.868 0.113 0.000 1.235 3 T HN -0.040 nan 8.240 nan 0.000 0.491 4 c N 3.999 122.571 118.600 -0.047 0.000 2.466 4 c HA 0.735 5.305 4.570 0.000 0.000 0.379 4 c C -1.527 172.662 174.090 0.165 0.000 1.251 4 c CA -0.898 55.294 56.329 -0.229 0.000 2.263 4 c CB 0.508 42.402 42.510 -1.027 0.000 2.511 4 c HN 0.776 nan 8.230 nan 0.000 0.573 5 P HA 0.182 nan 4.420 nan 0.000 0.293 5 P C -1.062 176.581 177.300 0.571 0.000 1.304 5 P CA -0.590 62.712 63.100 0.335 0.000 0.767 5 P CB 0.558 32.385 31.700 0.211 0.000 1.247 6 K N 1.201 121.842 120.400 0.402 0.000 2.484 6 K HA 0.093 4.413 4.320 0.000 0.000 0.280 6 K C -1.740 175.055 176.600 0.325 0.000 1.013 6 K CA -1.047 55.458 56.287 0.362 0.000 1.029 6 K CB -0.470 32.145 32.500 0.192 0.000 0.902 6 K HN 0.312 nan 8.250 nan 0.000 0.481 7 P HA 0.035 nan 4.420 nan 0.000 0.272 7 P C -0.956 176.329 177.300 -0.025 0.000 1.223 7 P CA -0.224 62.779 63.100 -0.162 0.000 0.784 7 P CB 0.609 31.967 31.700 -0.570 0.000 0.923 8 D N 1.077 121.478 120.400 0.002 0.000 2.399 8 D HA 0.080 4.720 4.640 0.000 0.000 0.241 8 D C -0.117 176.229 176.300 0.077 0.000 1.133 8 D CA 0.620 54.643 54.000 0.037 0.000 0.890 8 D CB 0.161 40.966 40.800 0.009 0.000 1.201 8 D HN 0.330 nan 8.370 nan 0.000 0.432 9 D N 1.109 121.529 120.400 0.034 0.000 2.339 9 D HA 0.221 4.861 4.640 0.000 0.000 0.241 9 D C -0.479 175.825 176.300 0.006 0.000 1.183 9 D CA -0.280 53.736 54.000 0.027 0.000 0.859 9 D CB 0.345 41.133 40.800 -0.019 0.000 1.067 9 D HN 0.134 nan 8.370 nan 0.000 0.484 10 L N 5.455 126.707 121.223 0.048 0.000 2.325 10 L HA 0.344 4.684 4.340 0.000 0.000 0.279 10 L C -1.160 175.637 176.870 -0.122 0.000 1.054 10 L CA -1.913 52.900 54.840 -0.044 0.000 0.804 10 L CB 1.230 43.249 42.059 -0.065 0.000 1.200 10 L HN 0.325 nan 8.230 nan 0.000 0.436 11 P HA -0.277 nan 4.420 nan 0.000 0.227 11 P C -0.033 176.749 177.300 -0.863 0.000 1.106 11 P CA 2.123 64.902 63.100 -0.535 0.000 0.998 11 P CB 0.025 31.490 31.700 -0.392 0.000 0.769 12 F N -1.890 117.942 119.950 -0.197 0.000 2.566 12 F HA 0.289 4.816 4.527 0.000 0.000 0.347 12 F C 0.531 176.184 175.800 -0.246 0.000 1.515 12 F CA -0.357 57.406 58.000 -0.394 0.000 1.103 12 F CB 0.286 38.694 39.000 -0.988 0.000 1.385 12 F HN -0.143 nan 8.300 nan 0.000 0.560 13 S N -1.078 114.610 115.700 -0.020 0.000 2.806 13 S HA 0.958 5.428 4.470 0.000 0.000 0.306 13 S C -0.366 174.247 174.600 0.022 0.000 1.167 13 S CA -0.675 57.552 58.200 0.046 0.000 0.847 13 S CB 2.431 65.712 63.200 0.135 0.000 1.216 13 S HN 0.108 nan 8.310 nan 0.000 0.532 14 T N -1.762 112.803 114.554 0.019 0.000 2.900 14 T HA 0.745 5.095 4.350 0.000 0.000 0.303 14 T C -1.032 173.587 174.700 -0.135 0.000 1.142 14 T CA -0.724 61.348 62.100 -0.046 0.000 1.007 14 T CB 1.180 70.029 68.868 -0.033 0.000 1.156 14 T HN 0.700 nan 8.240 nan 0.000 0.490 15 V N 1.253 121.024 119.914 -0.238 0.000 2.715 15 V HA 0.829 4.949 4.120 0.000 0.000 0.310 15 V C -0.726 175.232 176.094 -0.227 0.000 1.054 15 V CA -0.715 61.334 62.300 -0.418 0.000 0.928 15 V CB 1.927 33.370 31.823 -0.633 0.000 1.007 15 V HN 0.926 nan 8.190 nan 0.000 0.437 16 V N 4.984 124.784 119.914 -0.190 0.000 2.711 16 V HA 0.444 4.564 4.120 0.000 0.000 0.304 16 V C -2.616 173.445 176.094 -0.054 0.000 1.097 16 V CA -1.339 60.907 62.300 -0.090 0.000 0.906 16 V CB 2.834 34.620 31.823 -0.062 0.000 1.015 16 V HN 0.786 nan 8.190 nan 0.000 0.427 17 P HA 0.300 nan 4.420 nan 0.000 0.286 17 P C -0.895 176.454 177.300 0.080 0.000 1.269 17 P CA -0.418 62.702 63.100 0.033 0.000 0.787 17 P CB 1.804 33.536 31.700 0.053 0.000 0.920 18 L N 4.503 125.735 121.223 0.016 0.000 2.278 18 L HA 0.365 4.705 4.340 0.000 0.000 0.287 18 L C 0.126 176.983 176.870 -0.023 0.000 1.072 18 L CA 0.443 55.299 54.840 0.026 0.000 0.819 18 L CB -0.245 41.796 42.059 -0.030 0.000 1.176 18 L HN 0.324 nan 8.230 nan 0.000 0.435 19 K N 1.338 121.703 120.400 -0.058 0.000 2.433 19 K HA 0.482 4.802 4.320 0.000 0.000 0.252 19 K C 0.707 177.169 176.600 -0.230 0.000 1.015 19 K CA 0.033 56.132 56.287 -0.313 0.000 0.860 19 K CB 2.054 34.090 32.500 -0.775 0.000 1.359 19 K HN 0.588 nan 8.250 nan 0.000 0.452 20 T N -1.911 112.520 114.554 -0.205 0.000 3.067 20 T HA 0.164 4.514 4.350 0.000 0.000 0.257 20 T C 0.203 174.983 174.700 0.134 0.000 1.105 20 T CA 0.198 62.309 62.100 0.018 0.000 1.104 20 T CB -0.453 68.469 68.868 0.091 0.000 0.925 20 T HN 0.448 nan 8.240 nan 0.000 0.498 21 F N -0.450 119.385 119.950 -0.193 0.000 2.665 21 F HA 0.730 5.257 4.527 0.000 0.000 0.308 21 F C -2.198 173.421 175.800 -0.301 0.000 1.112 21 F CA -2.419 55.523 58.000 -0.098 0.000 0.972 21 F CB 0.901 39.885 39.000 -0.027 0.000 1.295 21 F HN -0.154 nan 8.300 nan 0.000 0.440 22 Y N 0.754 121.171 120.300 0.196 0.000 2.485 22 Y HA 0.510 5.060 4.550 0.000 0.000 0.345 22 Y C -0.078 175.896 175.900 0.123 0.000 0.998 22 Y CA -1.168 56.987 58.100 0.093 0.000 1.059 22 Y CB 1.446 40.004 38.460 0.163 0.000 1.234 22 Y HN 0.500 nan 8.280 nan 0.000 0.461 23 E N 2.891 123.225 120.200 0.223 0.000 2.366 23 E HA 0.246 4.596 4.350 0.000 0.000 0.266 23 E C -2.551 174.108 176.600 0.098 0.000 1.051 23 E CA -2.256 54.236 56.400 0.154 0.000 0.884 23 E CB 0.440 30.210 29.700 0.117 0.000 1.006 23 E HN 0.299 nan 8.360 nan 0.000 0.417 24 P HA 0.001 nan 4.420 nan 0.000 0.264 24 P C 0.700 178.019 177.300 0.031 0.000 1.183 24 P CA 1.146 64.245 63.100 -0.001 0.000 0.763 24 P CB 0.429 32.122 31.700 -0.010 0.000 0.807 25 G N 1.540 110.360 108.800 0.033 0.000 2.213 25 G HA2 -0.202 3.758 3.960 0.000 0.000 0.236 25 G HA3 -0.202 3.758 3.960 0.000 0.000 0.236 25 G C 0.089 175.042 174.900 0.088 0.000 0.991 25 G CA -0.352 44.781 45.100 0.056 0.000 0.629 25 G HN 0.539 nan 8.290 nan 0.000 0.517 26 E N 0.647 120.922 120.200 0.124 0.000 2.349 26 E HA 0.499 4.849 4.350 0.000 0.000 0.262 26 E C -0.036 176.674 176.600 0.182 0.000 1.088 26 E CA -0.271 56.231 56.400 0.169 0.000 0.899 26 E CB 1.185 31.050 29.700 0.274 0.000 1.044 26 E HN 0.428 nan 8.360 nan 0.000 0.420 27 E N 2.316 122.609 120.200 0.154 0.000 2.212 27 E HA 0.425 4.775 4.350 0.000 0.000 0.268 27 E C -0.944 175.697 176.600 0.067 0.000 0.902 27 E CA -0.575 55.899 56.400 0.124 0.000 0.779 27 E CB 1.039 30.785 29.700 0.077 0.000 1.172 27 E HN 0.470 nan 8.360 nan 0.000 0.409 28 I N -0.446 120.122 120.570 -0.003 0.000 2.957 28 I HA 0.640 4.810 4.170 0.000 0.000 0.310 28 I C -0.921 175.143 176.117 -0.089 0.000 1.063 28 I CA -0.768 60.455 61.300 -0.127 0.000 1.033 28 I CB 2.534 40.289 38.000 -0.407 0.000 1.230 28 I HN 0.276 nan 8.210 nan 0.000 0.447 29 T N 2.542 117.021 114.554 -0.125 0.000 2.881 29 T HA 0.455 4.805 4.350 0.000 0.000 0.291 29 T C -1.126 173.520 174.700 -0.091 0.000 0.990 29 T CA -0.264 61.791 62.100 -0.076 0.000 0.976 29 T CB 0.714 69.547 68.868 -0.058 0.000 0.970 29 T HN 0.384 nan 8.240 nan 0.000 0.438 30 Y N 1.755 122.017 120.300 -0.063 0.000 2.313 30 Y HA 0.540 5.090 4.550 0.000 0.000 0.332 30 Y C 0.893 176.770 175.900 -0.039 0.000 1.071 30 Y CA -0.125 57.952 58.100 -0.038 0.000 1.169 30 Y CB 1.279 39.740 38.460 0.001 0.000 1.192 30 Y HN 0.573 nan 8.280 nan 0.000 0.487 31 S N 1.330 117.099 115.700 0.116 0.000 2.570 31 S HA 0.494 4.964 4.470 0.000 0.000 0.286 31 S C -0.989 173.656 174.600 0.075 0.000 1.099 31 S CA -0.891 57.349 58.200 0.066 0.000 0.913 31 S CB 1.193 64.407 63.200 0.024 0.000 1.085 31 S HN 0.640 nan 8.310 nan 0.000 0.480 32 c N 2.159 120.799 118.600 0.067 0.000 2.604 32 c HA 0.367 4.937 4.570 0.000 0.000 0.396 32 c C 1.051 175.184 174.090 0.071 0.000 1.282 32 c CA -0.585 55.793 56.329 0.083 0.000 2.292 32 c CB -0.295 42.278 42.510 0.106 0.000 2.633 32 c HN 0.793 nan 8.230 nan 0.000 0.620 33 K N 3.031 123.477 120.400 0.076 0.000 2.319 33 K HA 0.186 4.506 4.320 0.000 0.000 0.265 33 K C -2.111 174.553 176.600 0.105 0.000 1.000 33 K CA -0.555 55.782 56.287 0.083 0.000 0.943 33 K CB 0.193 32.739 32.500 0.077 0.000 0.950 33 K HN 0.512 nan 8.250 nan 0.000 0.485 34 P HA -0.092 nan 4.420 nan 0.000 0.264 34 P C 0.419 177.541 177.300 -0.297 0.000 1.193 34 P CA 0.702 63.751 63.100 -0.085 0.000 0.763 34 P CB 0.707 32.367 31.700 -0.066 0.000 0.810 35 G N 1.755 110.256 108.800 -0.498 0.000 2.232 35 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 35 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 35 G C -0.392 174.018 174.900 -0.817 0.000 0.996 35 G CA -0.339 44.074 45.100 -1.144 0.000 0.626 35 G HN 0.488 nan 8.290 nan 0.000 0.509 36 Y N -0.681 119.426 120.300 -0.322 0.000 2.602 36 Y HA 0.799 5.349 4.550 0.000 0.000 0.330 36 Y C 0.518 176.347 175.900 -0.118 0.000 1.114 36 Y CA -1.014 56.974 58.100 -0.188 0.000 1.182 36 Y CB 2.204 40.588 38.460 -0.127 0.000 1.305 36 Y HN 0.158 nan 8.280 nan 0.000 0.502 37 V N 0.103 120.064 119.914 0.079 0.000 3.147 37 V HA 0.654 4.774 4.120 0.000 0.000 0.306 37 V C -1.101 175.028 176.094 0.059 0.000 1.209 37 V CA -0.811 61.510 62.300 0.036 0.000 1.023 37 V CB 2.364 34.177 31.823 -0.017 0.000 1.059 37 V HN 0.709 nan 8.190 nan 0.000 0.435 38 S N 1.586 117.310 115.700 0.039 0.000 2.541 38 S HA 0.577 5.047 4.470 0.000 0.000 0.271 38 S C -0.848 173.763 174.600 0.019 0.000 1.133 38 S CA -0.836 57.387 58.200 0.039 0.000 0.876 38 S CB 1.634 64.861 63.200 0.044 0.000 1.105 38 S HN 0.651 nan 8.310 nan 0.000 0.470 39 R N 1.704 122.214 120.500 0.017 0.000 2.458 39 R HA 0.383 4.723 4.340 0.000 0.000 0.303 39 R C 1.258 177.559 176.300 0.001 0.000 1.013 39 R CA 1.130 57.234 56.100 0.007 0.000 1.026 39 R CB 0.075 30.381 30.300 0.009 0.000 0.948 39 R HN 1.088 nan 8.270 nan 0.000 0.417 40 G N 1.494 110.291 108.800 -0.005 0.000 2.184 40 G HA2 -0.141 3.819 3.960 0.000 0.000 0.206 40 G HA3 -0.141 3.819 3.960 0.000 0.000 0.206 40 G C 0.578 175.466 174.900 -0.021 0.000 0.995 40 G CA -0.207 44.885 45.100 -0.014 0.000 0.651 40 G HN 1.183 nan 8.290 nan 0.000 0.511 41 G N 0.039 108.830 108.800 -0.014 0.000 2.562 41 G HA2 0.089 4.049 3.960 0.000 0.000 0.250 41 G HA3 0.089 4.049 3.960 0.000 0.000 0.250 41 G C 0.480 175.369 174.900 -0.017 0.000 1.269 41 G CA 1.072 46.162 45.100 -0.017 0.000 0.919 41 G HN 1.904 nan 8.290 nan 0.000 0.574 42 M N -0.820 118.766 119.600 -0.023 0.000 2.291 42 M HA 0.806 5.286 4.480 0.000 0.000 0.324 42 M C 0.247 176.507 176.300 -0.065 0.000 1.148 42 M CA -0.360 54.929 55.300 -0.018 0.000 1.104 42 M CB 1.342 33.935 32.600 -0.011 0.000 1.483 42 M HN 0.502 nan 8.290 nan 0.000 0.467 43 R N 1.640 122.095 120.500 -0.074 0.000 2.387 43 R HA 0.484 4.824 4.340 0.000 0.000 0.314 43 R C -1.054 175.012 176.300 -0.390 0.000 0.958 43 R CA -0.691 55.256 56.100 -0.256 0.000 0.846 43 R CB 2.030 32.172 30.300 -0.262 0.000 1.147 43 R HN 0.670 nan 8.270 nan 0.000 0.447 44 K N 2.639 122.730 120.400 -0.515 0.000 2.123 44 K HA 0.460 4.780 4.320 0.000 0.000 0.259 44 K C -1.001 175.169 176.600 -0.718 0.000 0.960 44 K CA -0.347 55.687 56.287 -0.422 0.000 0.872 44 K CB 1.110 33.487 32.500 -0.204 0.000 1.079 44 K HN 0.248 nan 8.250 nan 0.000 0.440 45 F N 1.878 121.852 119.950 0.040 0.000 2.578 45 F HA 0.420 4.947 4.527 0.000 0.000 0.311 45 F C -0.307 175.607 175.800 0.191 0.000 1.094 45 F CA -1.100 56.969 58.000 0.117 0.000 0.923 45 F CB 1.216 40.303 39.000 0.146 0.000 1.230 45 F HN 0.113 nan 8.300 nan 0.000 0.450 46 I N 1.825 122.637 120.570 0.403 0.000 2.377 46 I HA 0.164 4.334 4.170 0.000 0.000 0.293 46 I C 0.066 176.341 176.117 0.263 0.000 0.987 46 I CA -0.820 60.649 61.300 0.282 0.000 1.185 46 I CB 1.304 39.397 38.000 0.154 0.000 1.341 46 I HN 0.663 nan 8.210 nan 0.000 0.455 47 c N 10.198 128.867 118.600 0.114 0.000 2.638 47 c HA 0.258 4.828 4.570 0.000 0.000 0.410 47 c C -1.710 172.270 174.090 -0.183 0.000 1.404 47 c CA -0.629 55.479 56.329 -0.368 0.000 1.651 47 c CB -0.424 41.834 42.510 -0.420 0.000 2.495 47 c HN 0.593 nan 8.230 nan 0.000 0.606 48 P HA 0.139 nan 4.420 nan 0.000 0.280 48 P C 0.663 177.899 177.300 -0.107 0.000 1.272 48 P CA -0.468 62.572 63.100 -0.099 0.000 0.819 48 P CB 0.717 32.380 31.700 -0.061 0.000 1.122 49 L N 1.376 122.564 121.223 -0.059 0.000 2.187 49 L HA -0.135 4.205 4.340 0.000 0.000 0.213 49 L C 2.301 179.135 176.870 -0.060 0.000 1.100 49 L CA 2.680 57.491 54.840 -0.048 0.000 0.765 49 L CB -1.904 40.139 42.059 -0.027 0.000 0.904 49 L HN 0.527 nan 8.230 nan 0.000 0.437 50 T N -4.427 110.086 114.554 -0.069 0.000 3.055 50 T HA 0.155 4.505 4.350 0.000 0.000 0.265 50 T C 1.528 176.169 174.700 -0.098 0.000 1.111 50 T CA 0.576 62.635 62.100 -0.069 0.000 1.118 50 T CB -0.364 68.468 68.868 -0.060 0.000 0.909 50 T HN 0.526 nan 8.240 nan 0.000 0.501 51 G N 1.146 109.855 108.800 -0.151 0.000 2.143 51 G HA2 -0.191 3.769 3.960 0.000 0.000 0.249 51 G HA3 -0.191 3.769 3.960 0.000 0.000 0.249 51 G C -0.133 174.617 174.900 -0.248 0.000 0.981 51 G CA 0.192 45.172 45.100 -0.201 0.000 0.665 51 G HN 0.652 nan 8.290 nan 0.000 0.528 52 L N -0.367 120.720 121.223 -0.227 0.000 2.298 52 L HA 0.515 4.855 4.340 0.000 0.000 0.284 52 L C 0.498 177.260 176.870 -0.180 0.000 1.013 52 L CA -1.167 53.572 54.840 -0.169 0.000 0.824 52 L CB 0.842 42.858 42.059 -0.072 0.000 1.221 52 L HN 0.192 nan 8.230 nan 0.000 0.418 53 W N 4.754 126.010 121.300 -0.073 0.000 2.193 53 W HA 0.171 4.831 4.660 0.000 0.000 0.338 53 W C -1.331 175.072 176.519 -0.192 0.000 1.310 53 W CA -0.915 56.335 57.345 -0.158 0.000 1.243 53 W CB 0.228 29.573 29.460 -0.191 0.000 1.165 53 W HN 0.301 nan 8.180 nan 0.000 0.566 54 P HA 0.159 nan 4.420 nan 0.000 0.289 54 P C -0.781 176.434 177.300 -0.142 0.000 1.299 54 P CA -0.530 62.547 63.100 -0.039 0.000 0.766 54 P CB 0.802 32.523 31.700 0.036 0.000 1.226 55 I N 1.371 121.903 120.570 -0.063 0.000 2.618 55 I HA 0.028 4.198 4.170 0.000 0.000 0.284 55 I C 0.128 176.197 176.117 -0.080 0.000 1.146 55 I CA 0.071 61.334 61.300 -0.062 0.000 1.425 55 I CB -0.986 37.010 38.000 -0.007 0.000 1.383 55 I HN 0.200 nan 8.210 nan 0.000 0.562 56 N N 4.579 123.200 118.700 -0.132 0.000 2.444 56 N HA 0.221 4.961 4.740 0.000 0.000 0.262 56 N C 0.458 175.934 175.510 -0.057 0.000 0.974 56 N CA -0.040 52.949 53.050 -0.101 0.000 0.933 56 N CB 1.160 39.458 38.487 -0.315 0.000 1.137 56 N HN 0.689 nan 8.380 nan 0.000 0.498 57 T N 0.666 115.226 114.554 0.011 0.000 3.086 57 T HA 0.118 4.468 4.350 0.000 0.000 0.250 57 T C 0.930 175.616 174.700 -0.024 0.000 1.074 57 T CA -0.330 61.766 62.100 -0.007 0.000 0.988 57 T CB -0.162 68.716 68.868 0.016 0.000 0.988 57 T HN 0.269 nan 8.240 nan 0.000 0.530 58 L N 2.372 123.562 121.223 -0.055 0.000 2.540 58 L HA 0.404 4.744 4.340 0.000 0.000 0.276 58 L C -0.007 176.842 176.870 -0.036 0.000 1.212 58 L CA 0.543 55.348 54.840 -0.057 0.000 0.893 58 L CB 0.322 42.309 42.059 -0.120 0.000 1.138 58 L HN 0.183 nan 8.230 nan 0.000 0.491 59 K N 4.618 125.021 120.400 0.006 0.000 2.640 59 K HA 0.402 4.722 4.320 0.000 0.000 0.245 59 K C -1.560 175.089 176.600 0.081 0.000 0.962 59 K CA -0.253 56.057 56.287 0.038 0.000 0.896 59 K CB 0.706 33.226 32.500 0.034 0.000 1.147 59 K HN 0.642 nan 8.250 nan 0.000 0.445 60 c N 3.427 122.108 118.600 0.135 0.000 2.347 60 c HA 0.753 5.323 4.570 0.000 0.000 0.353 60 c C 0.078 174.338 174.090 0.283 0.000 1.273 60 c CA -0.450 55.998 56.329 0.200 0.000 1.861 60 c CB -0.033 42.605 42.510 0.213 0.000 2.420 60 c HN 0.871 nan 8.230 nan 0.000 0.542 61 T N 1.192 115.875 114.554 0.215 0.000 2.906 61 T HA 0.637 4.987 4.350 0.000 0.000 0.295 61 T C -3.124 171.609 174.700 0.056 0.000 1.061 61 T CA -1.900 60.295 62.100 0.159 0.000 1.000 61 T CB 1.809 70.726 68.868 0.082 0.000 1.103 61 T HN 0.401 nan 8.240 nan 0.000 0.486 62 P HA 0.201 nan 4.420 nan 0.000 0.271 62 P C -0.194 176.965 177.300 -0.235 0.000 1.216 62 P CA -0.414 62.424 63.100 -0.437 0.000 0.771 62 P CB 0.583 32.012 31.700 -0.451 0.000 0.864 63 R N 1.271 121.613 120.500 -0.263 0.000 2.698 63 R HA 0.232 4.572 4.340 0.000 0.000 0.266 63 R C -0.127 176.095 176.300 -0.130 0.000 1.026 63 R CA -0.094 55.905 56.100 -0.169 0.000 1.102 63 R CB 0.165 30.349 30.300 -0.192 0.000 0.978 63 R HN 0.309 nan 8.270 nan 0.000 0.436 64 V N 3.242 123.100 119.914 -0.094 0.000 2.459 64 V HA 0.190 4.310 4.120 0.000 0.000 0.295 64 V C 0.277 176.305 176.094 -0.109 0.000 1.029 64 V CA -0.811 61.452 62.300 -0.061 0.000 0.874 64 V CB 1.730 33.559 31.823 0.011 0.000 0.985 64 V HN 0.887 nan 8.190 nan 0.000 0.438 65 c N 6.273 124.761 118.600 -0.187 0.000 2.500 65 c HA 0.428 4.998 4.570 0.000 0.000 0.367 65 c C -1.949 172.078 174.090 -0.105 0.000 1.283 65 c CA -0.837 55.261 56.329 -0.384 0.000 2.456 65 c CB 0.568 42.400 42.510 -1.131 0.000 2.457 65 c HN 0.700 nan 8.230 nan 0.000 0.632 66 P HA 0.079 nan 4.420 nan 0.000 0.269 66 P C -0.422 176.917 177.300 0.065 0.000 1.209 66 P CA -0.271 62.876 63.100 0.078 0.000 0.776 66 P CB 0.167 31.924 31.700 0.095 0.000 0.876 67 F N 2.433 122.276 119.950 -0.178 0.000 2.579 67 F HA 0.131 4.658 4.527 0.000 0.000 0.397 67 F C 0.654 176.073 175.800 -0.636 0.000 1.027 67 F CA 0.547 58.250 58.000 -0.495 0.000 1.217 67 F CB 0.008 38.859 39.000 -0.248 0.000 0.986 67 F HN 0.424 nan 8.300 nan 0.000 0.551 68 A N 4.940 126.432 122.820 -2.213 0.000 2.663 68 A HA 0.448 4.768 4.320 0.000 0.000 0.273 68 A C 1.202 178.031 177.584 -1.258 0.000 0.932 68 A CA 0.178 51.379 52.037 -1.394 0.000 1.055 68 A CB -0.566 17.755 19.000 -1.131 0.000 1.206 68 A HN 0.974 nan 8.150 nan 0.000 0.485 69 G N -0.147 107.570 108.800 -1.805 0.000 2.880 69 G HA2 0.319 4.279 3.960 0.000 0.000 0.209 69 G HA3 0.319 4.279 3.960 0.000 0.000 0.209 69 G C 0.400 175.273 174.900 -0.045 0.000 1.157 69 G CA 0.432 45.161 45.100 -0.618 0.000 0.779 69 G HN 0.461 nan 8.290 nan 0.000 0.539 70 I N 1.135 121.653 120.570 -0.086 0.000 2.382 70 I HA 0.329 4.499 4.170 0.000 0.000 0.286 70 I C -1.324 174.770 176.117 -0.037 0.000 1.002 70 I CA -0.865 60.467 61.300 0.053 0.000 1.135 70 I CB 2.243 40.337 38.000 0.156 0.000 1.288 70 I HN -0.134 nan 8.210 nan 0.000 0.448 71 L N 7.393 128.597 121.223 -0.031 0.000 2.318 71 L HA 0.404 4.744 4.340 0.000 0.000 0.277 71 L C 0.021 176.816 176.870 -0.125 0.000 1.008 71 L CA -0.227 54.555 54.840 -0.097 0.000 0.846 71 L CB 0.903 42.929 42.059 -0.056 0.000 1.220 71 L HN 0.456 nan 8.230 nan 0.000 0.423 72 E N 4.349 124.460 120.200 -0.147 0.000 2.558 72 E HA -0.064 4.286 4.350 0.000 0.000 0.255 72 E C 0.098 176.515 176.600 -0.305 0.000 0.968 72 E CA 0.708 57.002 56.400 -0.177 0.000 0.939 72 E CB -0.044 29.567 29.700 -0.148 0.000 0.921 72 E HN 0.737 nan 8.360 nan 0.000 0.477 73 N N 0.738 119.223 118.700 -0.358 0.000 2.782 73 N HA -0.199 4.541 4.740 0.000 0.000 0.251 73 N C -0.194 175.029 175.510 -0.480 0.000 1.101 73 N CA 0.851 53.527 53.050 -0.622 0.000 0.764 73 N CB -0.690 36.917 38.487 -1.466 0.000 1.122 73 N HN 0.677 nan 8.380 nan 0.000 0.561 74 G N -1.768 106.880 108.800 -0.254 0.000 2.706 74 G HA2 0.855 4.815 3.960 0.000 0.000 0.307 74 G HA3 0.855 4.815 3.960 0.000 0.000 0.307 74 G C -1.891 172.974 174.900 -0.059 0.000 1.307 74 G CA -0.051 44.961 45.100 -0.147 0.000 0.790 74 G HN 0.455 nan 8.290 nan 0.000 0.503 75 A N -0.991 121.824 122.820 -0.009 0.000 2.414 75 A HA 0.797 5.117 4.320 0.000 0.000 0.306 75 A C -1.066 176.561 177.584 0.072 0.000 1.054 75 A CA -0.545 51.505 52.037 0.023 0.000 0.724 75 A CB 1.984 20.983 19.000 -0.000 0.000 1.267 75 A HN 1.335 nan 8.150 nan 0.000 0.418 76 V N 1.605 121.580 119.914 0.101 0.000 2.513 76 V HA 0.564 4.684 4.120 0.000 0.000 0.299 76 V C 0.258 176.381 176.094 0.050 0.000 1.035 76 V CA -0.635 61.729 62.300 0.108 0.000 0.889 76 V CB 1.554 33.510 31.823 0.220 0.000 0.988 76 V HN 0.931 nan 8.190 nan 0.000 0.440 77 R N 3.875 124.327 120.500 -0.079 0.000 2.294 77 R HA 0.646 4.986 4.340 0.000 0.000 0.319 77 R C -1.416 174.844 176.300 -0.067 0.000 0.984 77 R CA -0.340 55.676 56.100 -0.140 0.000 0.861 77 R CB 0.952 31.163 30.300 -0.148 0.000 1.104 77 R HN 0.818 nan 8.270 nan 0.000 0.451 78 Y N -0.212 119.987 120.300 -0.167 0.000 2.677 78 Y HA 0.353 4.903 4.550 0.000 0.000 0.334 78 Y C -0.122 175.640 175.900 -0.229 0.000 1.196 78 Y CA -0.481 57.489 58.100 -0.216 0.000 1.059 78 Y CB 1.081 39.368 38.460 -0.288 0.000 1.315 78 Y HN 0.512 nan 8.280 nan 0.000 0.455 79 T N -2.208 112.352 114.554 0.010 0.000 3.286 79 T HA 0.425 4.775 4.350 0.000 0.000 0.237 79 T C 0.419 175.088 174.700 -0.052 0.000 0.969 79 T CA 1.028 63.099 62.100 -0.049 0.000 1.298 79 T CB -0.110 68.721 68.868 -0.061 0.000 1.053 79 T HN 1.194 nan 8.240 nan 0.000 0.402 80 T N -0.700 113.754 114.554 -0.166 0.000 2.883 80 T HA 0.671 5.021 4.350 0.000 0.000 0.296 80 T C -1.213 173.267 174.700 -0.367 0.000 1.117 80 T CA -0.858 61.066 62.100 -0.292 0.000 1.006 80 T CB 1.378 70.186 68.868 -0.100 0.000 1.191 80 T HN 0.056 nan 8.240 nan 0.000 0.508 81 F N 0.958 120.951 119.950 0.071 0.000 2.987 81 F HA 0.419 4.946 4.527 0.000 0.000 0.302 81 F C 0.802 176.583 175.800 -0.032 0.000 1.221 81 F CA -0.921 57.147 58.000 0.114 0.000 1.307 81 F CB -0.359 38.735 39.000 0.156 0.000 1.108 81 F HN 0.508 nan 8.300 nan 0.000 0.521 82 E N -0.852 119.369 120.200 0.033 0.000 2.235 82 E HA 0.208 4.558 4.350 0.000 0.000 0.265 82 E C -1.061 175.467 176.600 -0.120 0.000 0.940 82 E CA -1.329 55.037 56.400 -0.057 0.000 0.819 82 E CB 1.731 31.390 29.700 -0.068 0.000 1.206 82 E HN 0.226 nan 8.360 nan 0.000 0.409 83 Y N 3.639 123.773 120.300 -0.276 0.000 2.610 83 Y HA 0.069 4.619 4.550 0.000 0.000 0.332 83 Y C -1.823 173.903 175.900 -0.290 0.000 1.201 83 Y CA -1.172 56.748 58.100 -0.300 0.000 1.465 83 Y CB 0.814 39.034 38.460 -0.401 0.000 1.283 83 Y HN 0.284 nan 8.280 nan 0.000 0.563 84 P HA 0.160 nan 4.420 nan 0.000 0.269 84 P C -1.181 175.868 177.300 -0.419 0.000 1.857 84 P CA -0.243 62.207 63.100 -1.084 0.000 1.213 84 P CB 0.098 30.951 31.700 -1.412 0.000 1.702 85 N N 0.429 118.991 118.700 -0.230 0.000 2.399 85 N HA 0.183 4.923 4.740 0.000 0.000 0.250 85 N C 0.326 175.859 175.510 0.039 0.000 1.272 85 N CA 0.619 53.622 53.050 -0.077 0.000 0.928 85 N CB 0.228 38.701 38.487 -0.024 0.000 1.158 85 N HN 0.002 nan 8.380 nan 0.000 0.463 86 T N 0.895 115.475 114.554 0.043 0.000 2.855 86 T HA 0.644 4.994 4.350 0.000 0.000 0.281 86 T C 0.254 174.968 174.700 0.024 0.000 1.007 86 T CA -0.636 61.504 62.100 0.067 0.000 1.009 86 T CB 0.689 69.556 68.868 -0.001 0.000 0.983 86 T HN 0.414 nan 8.240 nan 0.000 0.455 87 I N -0.103 120.428 120.570 -0.064 0.000 2.646 87 I HA 0.858 5.028 4.170 0.000 0.000 0.299 87 I C -0.254 175.504 176.117 -0.598 0.000 1.036 87 I CA -0.917 60.212 61.300 -0.285 0.000 1.074 87 I CB 2.349 40.137 38.000 -0.353 0.000 1.258 87 I HN 0.638 nan 8.210 nan 0.000 0.430 88 S N 3.691 119.023 115.700 -0.614 0.000 2.600 88 S HA 0.806 5.276 4.470 0.000 0.000 0.300 88 S C -0.984 173.146 174.600 -0.783 0.000 1.087 88 S CA -0.606 57.205 58.200 -0.649 0.000 0.965 88 S CB 1.628 64.671 63.200 -0.262 0.000 1.089 88 S HN 0.542 nan 8.310 nan 0.000 0.496 89 F N 0.694 120.607 119.950 -0.061 0.000 2.579 89 F HA 0.841 5.368 4.527 0.000 0.000 0.324 89 F C 0.538 176.303 175.800 -0.059 0.000 1.058 89 F CA -0.466 57.491 58.000 -0.072 0.000 0.944 89 F CB 2.347 41.286 39.000 -0.102 0.000 1.245 89 F HN 0.941 nan 8.300 nan 0.000 0.477 90 S N -0.224 115.564 115.700 0.146 0.000 2.565 90 S HA 0.747 5.217 4.470 0.000 0.000 0.269 90 S C -1.586 173.021 174.600 0.012 0.000 1.153 90 S CA -0.865 57.370 58.200 0.059 0.000 0.835 90 S CB 1.115 64.332 63.200 0.028 0.000 1.122 90 S HN 0.739 nan 8.310 nan 0.000 0.462 91 c N 1.599 120.196 118.600 -0.005 0.000 2.470 91 c HA 0.596 5.166 4.570 0.000 0.000 0.341 91 c C 0.889 174.970 174.090 -0.015 0.000 1.190 91 c CA -0.718 55.585 56.329 -0.044 0.000 1.904 91 c CB 0.665 43.156 42.510 -0.032 0.000 2.354 91 c HN 1.029 nan 8.230 nan 0.000 0.509 92 N N 0.369 119.038 118.700 -0.051 0.000 2.371 92 N HA 0.152 4.892 4.740 0.000 0.000 0.243 92 N C -0.254 175.362 175.510 0.176 0.000 1.287 92 N CA 0.019 53.094 53.050 0.042 0.000 0.911 92 N CB 0.375 38.862 38.487 0.001 0.000 1.142 92 N HN 0.630 nan 8.380 nan 0.000 0.451 93 T N 0.659 115.302 114.554 0.149 0.000 2.905 93 T HA 0.177 4.527 4.350 0.000 0.000 0.299 93 T C 1.340 176.153 174.700 0.188 0.000 1.024 93 T CA 1.159 63.342 62.100 0.139 0.000 1.151 93 T CB 0.206 69.171 68.868 0.161 0.000 0.987 93 T HN 0.826 nan 8.240 nan 0.000 0.535 94 G N 2.344 111.138 108.800 -0.010 0.000 2.254 94 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 94 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 94 G C -0.062 174.654 174.900 -0.306 0.000 1.003 94 G CA -0.513 44.505 45.100 -0.136 0.000 0.622 94 G HN 0.596 nan 8.290 nan 0.000 0.507 95 F N 0.470 120.364 119.950 -0.094 0.000 2.541 95 F HA 0.793 5.320 4.527 0.000 0.000 0.331 95 F C 0.318 176.098 175.800 -0.033 0.000 1.057 95 F CA -1.217 56.743 58.000 -0.067 0.000 0.975 95 F CB 1.202 40.138 39.000 -0.106 0.000 1.246 95 F HN 0.295 nan 8.300 nan 0.000 0.484 96 Y N -0.159 120.198 120.300 0.095 0.000 2.536 96 Y HA 0.742 5.292 4.550 0.000 0.000 0.347 96 Y C -1.406 174.499 175.900 0.008 0.000 1.000 96 Y CA -1.971 56.127 58.100 -0.003 0.000 1.051 96 Y CB 0.865 39.295 38.460 -0.051 0.000 1.259 96 Y HN 0.461 nan 8.280 nan 0.000 0.468 97 L N 3.968 125.224 121.223 0.055 0.000 2.325 97 L HA 0.317 4.657 4.340 0.000 0.000 0.284 97 L C -0.460 176.389 176.870 -0.035 0.000 1.089 97 L CA 0.011 54.815 54.840 -0.060 0.000 0.836 97 L CB -0.336 41.729 42.059 0.009 0.000 1.184 97 L HN 0.800 nan 8.230 nan 0.000 0.444 98 N N 4.306 122.882 118.700 -0.206 0.000 2.602 98 N HA 0.611 5.351 4.740 0.000 0.000 0.238 98 N C -0.132 175.329 175.510 -0.081 0.000 1.084 98 N CA 0.738 53.738 53.050 -0.082 0.000 0.952 98 N CB 0.276 38.649 38.487 -0.190 0.000 1.244 98 N HN 0.842 nan 8.380 nan 0.000 0.512 99 G N 0.690 109.474 108.800 -0.027 0.000 2.346 99 G HA2 0.370 4.330 3.960 0.000 0.000 0.294 99 G HA3 0.370 4.330 3.960 0.000 0.000 0.294 99 G C -1.365 173.523 174.900 -0.020 0.000 1.294 99 G CA -0.412 44.659 45.100 -0.049 0.000 0.962 99 G HN 0.600 nan 8.290 nan 0.000 0.508 100 A N -0.318 122.497 122.820 -0.008 0.000 2.407 100 A HA 0.552 4.872 4.320 0.000 0.000 0.248 100 A C 1.009 178.667 177.584 0.123 0.000 1.082 100 A CA 0.901 52.971 52.037 0.055 0.000 0.785 100 A CB 0.348 19.393 19.000 0.075 0.000 1.020 100 A HN 1.397 nan 8.150 nan 0.000 0.489 101 D N -0.059 120.435 120.400 0.156 0.000 2.358 101 D HA 0.191 4.831 4.640 0.000 0.000 0.224 101 D C 0.119 176.568 176.300 0.248 0.000 1.123 101 D CA 0.559 54.705 54.000 0.243 0.000 0.833 101 D CB -0.030 40.846 40.800 0.127 0.000 0.946 101 D HN 0.427 nan 8.370 nan 0.000 0.505 102 S N -1.226 114.618 115.700 0.240 0.000 2.547 102 S HA 0.724 5.194 4.470 0.000 0.000 0.270 102 S C -1.905 172.796 174.600 0.168 0.000 1.150 102 S CA -0.301 57.939 58.200 0.066 0.000 0.850 102 S CB 1.375 64.582 63.200 0.011 0.000 1.118 102 S HN 0.534 nan 8.310 nan 0.000 0.461 103 A N 2.753 125.632 122.820 0.099 0.000 2.574 103 A HA 0.828 5.148 4.320 0.000 0.000 0.297 103 A C -1.443 176.309 177.584 0.280 0.000 1.062 103 A CA -0.879 51.294 52.037 0.226 0.000 0.686 103 A CB 1.562 20.747 19.000 0.309 0.000 1.285 103 A HN 0.771 nan 8.150 nan 0.000 0.403 104 K N 0.220 120.816 120.400 0.326 0.000 2.259 104 K HA 0.528 4.848 4.320 0.000 0.000 0.249 104 K C -0.946 175.795 176.600 0.234 0.000 0.942 104 K CA -0.551 55.892 56.287 0.259 0.000 0.816 104 K CB 2.205 34.763 32.500 0.097 0.000 1.155 104 K HN 0.688 nan 8.250 nan 0.000 0.428 105 c N 3.229 121.832 118.600 0.006 0.000 2.373 105 c HA 0.276 4.846 4.570 0.000 0.000 0.354 105 c C 0.867 174.883 174.090 -0.124 0.000 1.249 105 c CA -0.159 55.946 56.329 -0.374 0.000 1.784 105 c CB -1.143 41.050 42.510 -0.529 0.000 2.408 105 c HN 0.846 nan 8.230 nan 0.000 0.542 106 T N 2.384 116.894 114.554 -0.074 0.000 2.847 106 T HA 0.296 4.646 4.350 0.000 0.000 0.279 106 T C 1.072 175.858 174.700 0.144 0.000 0.984 106 T CA -0.369 61.779 62.100 0.080 0.000 0.988 106 T CB 0.741 69.622 68.868 0.022 0.000 1.040 106 T HN 0.756 nan 8.240 nan 0.000 0.528 107 E N 0.390 120.662 120.200 0.120 0.000 2.187 107 E HA -0.208 4.142 4.350 0.000 0.000 0.199 107 E C 1.803 178.294 176.600 -0.183 0.000 1.004 107 E CA 1.582 57.850 56.400 -0.219 0.000 0.813 107 E CB -0.079 29.527 29.700 -0.158 0.000 0.736 107 E HN 0.757 nan 8.360 nan 0.000 0.468 108 E N -0.499 119.644 120.200 -0.096 0.000 2.435 108 E HA 0.032 4.382 4.350 0.000 0.000 0.195 108 E C 0.886 177.413 176.600 -0.121 0.000 1.029 108 E CA 0.320 56.660 56.400 -0.100 0.000 0.865 108 E CB 0.406 30.067 29.700 -0.065 0.000 0.833 108 E HN 0.355 nan 8.360 nan 0.000 0.510 109 G N 2.072 110.784 108.800 -0.147 0.000 2.204 109 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 109 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 109 G C -0.194 174.554 174.900 -0.253 0.000 1.062 109 G CA 0.205 45.182 45.100 -0.205 0.000 0.798 109 G HN 0.112 nan 8.290 nan 0.000 0.496 110 K N -1.428 118.826 120.400 -0.244 0.000 2.395 110 K HA 0.553 4.873 4.320 0.000 0.000 0.247 110 K C -0.612 175.839 176.600 -0.249 0.000 0.973 110 K CA -1.032 55.132 56.287 -0.205 0.000 0.828 110 K CB 1.654 34.111 32.500 -0.071 0.000 1.272 110 K HN 0.128 nan 8.250 nan 0.000 0.439 111 W N 0.867 122.168 121.300 0.002 0.000 2.315 111 W HA 0.306 4.966 4.660 0.000 0.000 0.316 111 W C 0.404 176.937 176.519 0.023 0.000 1.211 111 W CA -0.059 57.296 57.345 0.017 0.000 1.201 111 W CB 1.548 31.017 29.460 0.015 0.000 1.184 111 W HN 0.311 nan 8.180 nan 0.000 0.544 112 S N 5.091 120.969 115.700 0.297 0.000 2.672 112 S HA 0.504 4.974 4.470 0.000 0.000 0.291 112 S C -2.252 172.457 174.600 0.182 0.000 1.145 112 S CA -1.667 56.642 58.200 0.183 0.000 1.013 112 S CB 0.978 64.243 63.200 0.109 0.000 1.017 112 S HN 0.151 nan 8.310 nan 0.000 0.487 113 P HA 0.218 nan 4.420 nan 0.000 0.288 113 P C -0.419 176.954 177.300 0.121 0.000 1.291 113 P CA -0.383 62.783 63.100 0.109 0.000 0.766 113 P CB 0.331 32.076 31.700 0.075 0.000 1.242 114 E N -0.608 119.632 120.200 0.067 0.000 2.390 114 E HA 0.154 4.504 4.350 0.000 0.000 0.261 114 E C -0.040 176.534 176.600 -0.043 0.000 1.076 114 E CA -0.427 55.999 56.400 0.044 0.000 0.905 114 E CB 0.151 29.856 29.700 0.008 0.000 0.984 114 E HN 0.269 nan 8.360 nan 0.000 0.427 115 L N 4.065 125.216 121.223 -0.119 0.000 2.485 115 L HA 0.104 4.444 4.340 0.000 0.000 0.275 115 L C -1.445 175.184 176.870 -0.402 0.000 1.207 115 L CA -1.165 53.456 54.840 -0.366 0.000 0.855 115 L CB -0.413 41.394 42.059 -0.420 0.000 1.114 115 L HN 0.382 nan 8.230 nan 0.000 0.485 116 P HA 0.399 nan 4.420 nan 0.000 0.284 116 P C -1.180 175.867 177.300 -0.422 0.000 1.292 116 P CA -0.363 62.466 63.100 -0.450 0.000 0.800 116 P CB 1.784 33.195 31.700 -0.481 0.000 1.188 117 V N -3.562 116.165 119.914 -0.312 0.000 3.007 117 V HA 0.539 4.659 4.120 0.000 0.000 0.311 117 V C -0.375 175.545 176.094 -0.291 0.000 1.120 117 V CA -0.834 61.299 62.300 -0.279 0.000 0.980 117 V CB 1.114 32.811 31.823 -0.210 0.000 1.033 117 V HN 0.615 nan 8.190 nan 0.000 0.429 118 c N 2.383 120.812 118.600 -0.284 0.000 2.398 118 c HA 0.980 5.550 4.570 0.000 0.000 0.364 118 c C 0.702 174.648 174.090 -0.240 0.000 1.219 118 c CA 0.530 56.679 56.329 -0.301 0.000 2.312 118 c CB 0.511 42.806 42.510 -0.358 0.000 2.428 118 c HN 1.428 nan 8.230 nan 0.000 0.564 119 A N 3.518 126.162 122.820 -0.293 0.000 2.539 119 A HA 0.860 5.180 4.320 0.000 0.000 0.296 119 A C -2.936 174.679 177.584 0.051 0.000 1.073 119 A CA -1.231 50.713 52.037 -0.155 0.000 0.700 119 A CB 1.254 19.986 19.000 -0.445 0.000 1.296 119 A HN 0.643 nan 8.150 nan 0.000 0.405 120 P HA 0.193 nan 4.420 nan 0.000 0.267 120 P C -0.514 176.811 177.300 0.041 0.000 1.205 120 P CA 0.469 63.433 63.100 -0.227 0.000 0.765 120 P CB 0.360 31.909 31.700 -0.251 0.000 0.828 121 I N 5.024 125.578 120.570 -0.027 0.000 2.533 121 I HA 0.156 4.327 4.170 0.000 0.000 0.284 121 I C 1.045 177.120 176.117 -0.069 0.000 1.109 121 I CA -0.024 61.265 61.300 -0.019 0.000 1.412 121 I CB -0.024 37.894 38.000 -0.136 0.000 1.396 121 I HN 0.297 nan 8.210 nan 0.000 0.543 122 I N 3.193 123.714 120.570 -0.081 0.000 3.074 122 I HA 0.677 4.847 4.170 0.000 0.000 0.310 122 I C -1.155 174.881 176.117 -0.135 0.000 1.153 122 I CA -0.630 60.617 61.300 -0.089 0.000 0.993 122 I CB 2.308 40.284 38.000 -0.039 0.000 1.237 122 I HN 0.412 nan 8.210 nan 0.000 0.443 123 c N 3.068 121.570 118.600 -0.163 0.000 2.626 123 c HA 0.660 5.230 4.570 0.000 0.000 0.310 123 c C -2.321 171.771 174.090 0.005 0.000 1.191 123 c CA -0.945 55.256 56.329 -0.213 0.000 1.517 123 c CB 2.092 44.193 42.510 -0.683 0.000 2.102 123 c HN 0.633 nan 8.230 nan 0.000 0.479 124 P HA 0.297 nan 4.420 nan 0.000 0.275 124 P C -2.845 174.688 177.300 0.388 0.000 1.266 124 P CA -1.302 61.911 63.100 0.189 0.000 0.793 124 P CB -0.458 31.323 31.700 0.135 0.000 1.074 125 P HA 0.097 nan 4.420 nan 0.000 0.265 125 P C -1.933 175.406 177.300 0.064 0.000 1.193 125 P CA -0.347 62.875 63.100 0.204 0.000 0.765 125 P CB -1.005 30.756 31.700 0.102 0.000 0.823 126 P HA 0.058 nan 4.420 nan 0.000 0.274 126 P C -0.655 176.464 177.300 -0.302 0.000 1.237 126 P CA -0.155 62.606 63.100 -0.565 0.000 0.793 126 P CB 0.670 31.590 31.700 -1.299 0.000 0.977 127 S N 1.194 116.781 115.700 -0.189 0.000 2.585 127 S HA 0.484 4.954 4.470 0.000 0.000 0.277 127 S C 0.341 174.835 174.600 -0.177 0.000 1.241 127 S CA -0.917 57.195 58.200 -0.146 0.000 1.041 127 S CB 0.371 63.505 63.200 -0.110 0.000 0.987 127 S HN 0.308 nan 8.310 nan 0.000 0.512 128 I N 2.934 123.392 120.570 -0.186 0.000 2.352 128 I HA 0.277 4.447 4.170 0.000 0.000 0.290 128 I C -2.072 173.801 176.117 -0.406 0.000 1.036 128 I CA -2.158 58.976 61.300 -0.278 0.000 1.336 128 I CB 0.458 38.374 38.000 -0.139 0.000 1.407 128 I HN 0.452 nan 8.210 nan 0.000 0.497 129 P HA 0.046 nan 4.420 nan 0.000 0.269 129 P C 0.910 177.975 177.300 -0.393 0.000 1.217 129 P CA -0.106 62.701 63.100 -0.488 0.000 0.783 129 P CB 0.428 31.786 31.700 -0.571 0.000 0.898 130 T N 0.241 114.561 114.554 -0.390 0.000 2.592 130 T HA -0.207 4.143 4.350 0.000 0.000 0.267 130 T C 0.674 174.963 174.700 -0.686 0.000 1.060 130 T CA 1.745 63.512 62.100 -0.555 0.000 1.167 130 T CB -0.748 67.712 68.868 -0.680 0.000 0.863 130 T HN 0.332 nan 8.240 nan 0.000 0.431 131 F N 1.583 121.377 119.950 -0.260 0.000 2.883 131 F HA 0.690 5.217 4.527 0.000 0.000 0.312 131 F C 0.563 176.193 175.800 -0.283 0.000 1.246 131 F CA -1.115 56.680 58.000 -0.341 0.000 1.238 131 F CB -0.274 38.345 39.000 -0.635 0.000 1.195 131 F HN 0.201 nan 8.300 nan 0.000 0.526 132 A N -0.114 122.636 122.820 -0.116 0.000 2.483 132 A HA 0.930 5.250 4.320 0.000 0.000 0.286 132 A C -0.172 177.392 177.584 -0.033 0.000 1.207 132 A CA -0.485 51.507 52.037 -0.076 0.000 0.764 132 A CB 1.198 20.099 19.000 -0.164 0.000 1.341 132 A HN 0.178 nan 8.150 nan 0.000 0.428 133 T N -2.175 112.408 114.554 0.048 0.000 2.896 133 T HA 0.581 4.931 4.350 0.000 0.000 0.297 133 T C -1.281 173.525 174.700 0.177 0.000 1.108 133 T CA -0.537 61.608 62.100 0.073 0.000 1.004 133 T CB 1.196 70.096 68.868 0.054 0.000 1.159 133 T HN 0.905 nan 8.240 nan 0.000 0.499 134 L N 2.605 123.912 121.223 0.140 0.000 2.259 134 L HA 0.502 4.842 4.340 0.000 0.000 0.288 134 L C 1.403 178.295 176.870 0.036 0.000 1.051 134 L CA -0.447 54.456 54.840 0.106 0.000 0.824 134 L CB 0.471 42.556 42.059 0.045 0.000 1.206 134 L HN 0.842 nan 8.230 nan 0.000 0.429 135 R N 3.143 123.644 120.500 0.001 0.000 2.054 135 R HA 0.154 4.494 4.340 0.000 0.000 0.223 135 R C -0.323 175.971 176.300 -0.009 0.000 1.176 135 R CA 0.805 56.906 56.100 0.001 0.000 0.934 135 R CB 0.183 30.482 30.300 -0.002 0.000 0.828 135 R HN 0.422 nan 8.270 nan 0.000 0.441 136 V N 2.023 121.911 119.914 -0.044 0.000 2.334 136 V HA 0.239 4.359 4.120 0.000 0.000 0.267 136 V C -1.096 175.004 176.094 0.011 0.000 1.040 136 V CA -0.354 61.928 62.300 -0.029 0.000 0.866 136 V CB 0.400 32.196 31.823 -0.045 0.000 1.019 136 V HN 0.318 nan 8.190 nan 0.000 0.468 137 Y N 4.248 124.486 120.300 -0.104 0.000 2.333 137 Y HA 0.533 5.083 4.550 0.000 0.000 0.319 137 Y C -0.853 175.023 175.900 -0.040 0.000 1.200 137 Y CA -1.119 56.923 58.100 -0.096 0.000 1.084 137 Y CB 1.496 39.870 38.460 -0.143 0.000 1.268 137 Y HN 0.591 nan 8.280 nan 0.000 0.422 138 K N 7.765 127.650 120.400 -0.859 0.000 2.588 138 K HA 0.512 4.832 4.320 0.000 0.000 0.250 138 K C -3.099 173.126 176.600 -0.625 0.000 0.972 138 K CA -1.747 54.145 56.287 -0.658 0.000 0.821 138 K CB 1.973 34.306 32.500 -0.279 0.000 1.249 138 K HN 0.424 nan 8.250 nan 0.000 0.442 139 P HA 0.020 nan 4.420 nan 0.000 0.267 139 P C -0.399 176.830 177.300 -0.118 0.000 1.200 139 P CA -0.022 62.955 63.100 -0.206 0.000 0.772 139 P CB 0.687 32.344 31.700 -0.071 0.000 0.855 140 S N 0.200 115.868 115.700 -0.052 0.000 2.952 140 S HA 0.608 5.078 4.470 0.000 0.000 0.251 140 S C 0.047 174.633 174.600 -0.025 0.000 1.021 140 S CA -0.079 58.096 58.200 -0.042 0.000 1.067 140 S CB -0.123 63.052 63.200 -0.042 0.000 1.002 140 S HN 0.573 nan 8.310 nan 0.000 0.574 141 A N 0.301 123.115 122.820 -0.010 0.000 2.517 141 A HA 0.681 5.001 4.320 0.000 0.000 0.300 141 A C 0.754 178.345 177.584 0.012 0.000 1.225 141 A CA -0.003 52.031 52.037 -0.004 0.000 0.883 141 A CB -0.305 18.687 19.000 -0.012 0.000 1.459 141 A HN 1.749 nan 8.150 nan 0.000 0.437 142 G N 2.167 110.973 108.800 0.011 0.000 2.574 142 G HA2 -0.318 3.642 3.960 0.000 0.000 0.286 142 G HA3 -0.318 3.642 3.960 0.000 0.000 0.286 142 G C 0.562 175.482 174.900 0.034 0.000 1.212 142 G CA 0.385 45.498 45.100 0.021 0.000 0.979 142 G HN 0.938 nan 8.290 nan 0.000 0.557 143 N N 2.507 121.238 118.700 0.053 0.000 2.370 143 N HA 0.048 4.788 4.740 0.000 0.000 0.198 143 N C 0.262 175.850 175.510 0.130 0.000 1.156 143 N CA 0.423 53.523 53.050 0.083 0.000 0.839 143 N CB -0.162 38.375 38.487 0.082 0.000 0.989 143 N HN 0.470 nan 8.380 nan 0.000 0.468 144 N N -0.217 118.546 118.700 0.106 0.000 2.531 144 N HA 0.313 5.053 4.740 0.000 0.000 0.290 144 N C -0.441 175.146 175.510 0.127 0.000 1.257 144 N CA -0.297 52.836 53.050 0.139 0.000 0.863 144 N CB 1.212 39.748 38.487 0.081 0.000 1.320 144 N HN -0.200 nan 8.380 nan 0.000 0.538 145 S N -0.081 115.702 115.700 0.138 0.000 2.664 145 S HA 0.592 5.062 4.470 0.000 0.000 0.304 145 S C 0.265 174.839 174.600 -0.044 0.000 1.099 145 S CA -0.752 57.501 58.200 0.087 0.000 1.003 145 S CB 1.226 64.565 63.200 0.232 0.000 1.092 145 S HN 0.266 nan 8.310 nan 0.000 0.525 146 L N 0.952 122.143 121.223 -0.053 0.000 2.448 146 L HA 0.465 4.805 4.340 0.000 0.000 0.258 146 L C -0.207 176.621 176.870 -0.070 0.000 1.104 146 L CA -0.992 53.807 54.840 -0.068 0.000 0.800 146 L CB 0.269 42.293 42.059 -0.059 0.000 1.241 146 L HN 0.678 nan 8.230 nan 0.000 0.472 147 Y N 1.022 121.211 120.300 -0.184 0.000 2.620 147 Y HA 0.003 4.553 4.550 0.000 0.000 0.330 147 Y C 1.002 176.824 175.900 -0.130 0.000 1.186 147 Y CA 0.018 58.011 58.100 -0.178 0.000 1.467 147 Y CB 0.192 38.561 38.460 -0.152 0.000 1.262 147 Y HN 0.509 nan 8.280 nan 0.000 0.550 148 R N 1.124 121.256 120.500 -0.613 0.000 3.785 148 R HA -0.234 4.106 4.340 0.000 0.000 0.476 148 R C -0.395 175.773 176.300 -0.219 0.000 0.905 148 R CA 1.199 56.973 56.100 -0.543 0.000 1.412 148 R CB -1.629 28.270 30.300 -0.668 0.000 2.077 148 R HN 0.720 nan 8.270 nan 0.000 0.504 149 D N 0.607 120.925 120.400 -0.137 0.000 2.346 149 D HA 0.146 4.786 4.640 0.000 0.000 0.236 149 D C 0.780 177.166 176.300 0.144 0.000 1.259 149 D CA 1.355 55.358 54.000 0.005 0.000 0.898 149 D CB 0.527 41.360 40.800 0.055 0.000 1.178 149 D HN 0.281 nan 8.370 nan 0.000 0.457 150 T N -3.043 111.644 114.554 0.223 0.000 2.883 150 T HA 0.808 5.158 4.350 0.000 0.000 0.301 150 T C -1.097 173.706 174.700 0.172 0.000 1.158 150 T CA -1.025 61.222 62.100 0.246 0.000 1.007 150 T CB 1.759 70.678 68.868 0.085 0.000 1.186 150 T HN 0.395 nan 8.240 nan 0.000 0.499 151 A N 1.032 123.835 122.820 -0.028 0.000 2.475 151 A HA 0.813 5.133 4.320 0.000 0.000 0.301 151 A C -1.128 176.190 177.584 -0.442 0.000 1.059 151 A CA -0.826 51.053 52.037 -0.262 0.000 0.710 151 A CB 1.915 20.541 19.000 -0.623 0.000 1.288 151 A HN 0.990 nan 8.150 nan 0.000 0.408 152 V N 1.965 121.614 119.914 -0.442 0.000 2.540 152 V HA 0.563 4.683 4.120 0.000 0.000 0.302 152 V C -1.113 174.704 176.094 -0.462 0.000 1.035 152 V CA -0.369 61.696 62.300 -0.392 0.000 0.873 152 V CB 1.241 32.972 31.823 -0.154 0.000 0.992 152 V HN 0.723 nan 8.190 nan 0.000 0.428 153 F N 2.215 122.134 119.950 -0.053 0.000 2.399 153 F HA 0.656 5.183 4.527 0.000 0.000 0.328 153 F C 0.387 176.170 175.800 -0.027 0.000 1.084 153 F CA -0.927 57.040 58.000 -0.055 0.000 1.053 153 F CB 1.422 40.379 39.000 -0.072 0.000 1.209 153 F HN 0.493 nan 8.300 nan 0.000 0.502 154 E N 1.195 121.517 120.200 0.203 0.000 2.260 154 E HA 0.423 4.773 4.350 0.000 0.000 0.266 154 E C -1.332 175.325 176.600 0.096 0.000 0.887 154 E CA -0.550 55.919 56.400 0.115 0.000 0.777 154 E CB 1.242 30.991 29.700 0.081 0.000 1.205 154 E HN 0.712 nan 8.360 nan 0.000 0.414 155 c N 3.353 122.000 118.600 0.079 0.000 2.705 155 c HA 0.206 4.776 4.570 0.000 0.000 0.382 155 c C 0.693 174.830 174.090 0.078 0.000 1.322 155 c CA -0.497 55.870 56.329 0.063 0.000 2.290 155 c CB -0.275 42.274 42.510 0.066 0.000 2.650 155 c HN 0.674 nan 8.230 nan 0.000 0.695 156 L N 2.628 123.892 121.223 0.068 0.000 2.417 156 L HA 0.247 4.587 4.340 0.000 0.000 0.268 156 L C -1.908 175.077 176.870 0.192 0.000 1.158 156 L CA -1.237 53.667 54.840 0.107 0.000 0.819 156 L CB 0.539 42.639 42.059 0.068 0.000 1.112 156 L HN 0.407 nan 8.230 nan 0.000 0.458 157 P HA -0.106 nan 4.420 nan 0.000 0.263 157 P C -0.406 176.879 177.300 -0.025 0.000 1.168 157 P CA 0.703 63.837 63.100 0.056 0.000 0.759 157 P CB 0.263 31.974 31.700 0.018 0.000 0.782 158 Q N -1.871 117.899 119.800 -0.050 0.000 2.342 158 Q HA -0.245 4.095 4.340 0.000 0.000 0.196 158 Q C -0.385 175.418 176.000 -0.329 0.000 0.629 158 Q CA 1.013 56.673 55.803 -0.239 0.000 1.365 158 Q CB -1.926 26.379 28.738 -0.721 0.000 1.406 158 Q HN 0.706 nan 8.270 nan 0.000 0.840 159 H N -0.625 118.411 119.070 -0.057 0.000 2.495 159 H HA 0.727 5.283 4.556 0.000 0.000 0.348 159 H C -0.254 174.926 175.328 -0.246 0.000 1.113 159 H CA 0.139 56.114 56.048 -0.122 0.000 1.195 159 H CB 1.643 31.340 29.762 -0.109 0.000 1.521 159 H HN 0.287 nan 8.280 nan 0.000 0.509 160 A N 3.229 125.840 122.820 -0.348 0.000 2.306 160 A HA 0.469 4.789 4.320 0.000 0.000 0.314 160 A C -0.212 177.139 177.584 -0.388 0.000 1.164 160 A CA -0.721 50.770 52.037 -0.911 0.000 0.822 160 A CB 0.562 18.811 19.000 -1.251 0.000 1.130 160 A HN 0.762 nan 8.150 nan 0.000 0.496 161 M N 1.922 121.252 119.600 -0.450 0.000 2.318 161 M HA 0.652 5.132 4.480 0.000 0.000 0.347 161 M C -1.931 174.106 176.300 -0.439 0.000 1.175 161 M CA -0.230 54.949 55.300 -0.203 0.000 1.075 161 M CB 0.489 33.037 32.600 -0.087 0.000 1.614 161 M HN 0.564 nan 8.290 nan 0.000 0.456 162 F N 3.087 122.999 119.950 -0.063 0.000 2.460 162 F HA 0.749 5.276 4.527 -0.000 0.000 0.341 162 F C 0.545 176.333 175.800 -0.021 0.000 1.130 162 F CA -0.415 57.559 58.000 -0.043 0.000 0.962 162 F CB 1.624 40.596 39.000 -0.048 0.000 1.171 162 F HN 0.822 nan 8.300 nan 0.000 0.436 163 G N 2.580 111.441 108.800 0.102 0.000 2.650 163 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 163 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 163 G C -0.836 174.099 174.900 0.058 0.000 1.205 163 G CA -1.259 43.889 45.100 0.080 0.000 0.781 163 G HN 0.796 nan 8.290 nan 0.000 0.648 164 N N 0.518 119.253 118.700 0.059 0.000 2.237 164 N HA -0.044 4.696 4.740 0.000 0.000 0.245 164 N C 1.275 176.837 175.510 0.085 0.000 1.239 164 N CA 1.018 54.103 53.050 0.058 0.000 0.842 164 N CB 0.457 38.978 38.487 0.057 0.000 1.089 164 N HN 0.733 nan 8.380 nan 0.000 0.454 165 D N 0.617 121.061 120.400 0.074 0.000 2.339 165 D HA 0.017 4.657 4.640 0.000 0.000 0.217 165 D C -0.299 176.045 176.300 0.073 0.000 1.050 165 D CA 0.137 54.203 54.000 0.111 0.000 0.856 165 D CB 0.040 40.885 40.800 0.075 0.000 0.922 165 D HN 0.186 nan 8.370 nan 0.000 0.518 166 T N 1.661 116.241 114.554 0.044 0.000 2.807 166 T HA 0.536 4.886 4.350 0.000 0.000 0.279 166 T C 0.097 174.817 174.700 0.035 0.000 0.993 166 T CA -0.762 61.332 62.100 -0.010 0.000 0.970 166 T CB 1.598 70.463 68.868 -0.005 0.000 0.950 166 T HN 0.146 nan 8.240 nan 0.000 0.441 167 I N 0.342 120.914 120.570 0.003 0.000 2.603 167 I HA 0.815 4.985 4.170 0.000 0.000 0.300 167 I C -0.533 175.751 176.117 0.277 0.000 1.017 167 I CA -0.775 60.607 61.300 0.137 0.000 1.098 167 I CB 2.305 40.381 38.000 0.126 0.000 1.279 167 I HN 0.384 nan 8.210 nan 0.000 0.437 168 T N 3.457 118.215 114.554 0.340 0.000 2.863 168 T HA 0.242 4.592 4.350 0.000 0.000 0.285 168 T C -0.554 174.254 174.700 0.179 0.000 1.009 168 T CA -0.436 61.828 62.100 0.274 0.000 0.989 168 T CB 1.466 70.373 68.868 0.065 0.000 1.004 168 T HN 0.827 nan 8.240 nan 0.000 0.455 169 c N 5.040 123.498 118.600 -0.236 0.000 2.624 169 c HA 0.524 5.094 4.570 0.000 0.000 0.397 169 c C 1.300 175.229 174.090 -0.268 0.000 1.331 169 c CA -0.154 55.749 56.329 -0.710 0.000 1.716 169 c CB -1.891 40.081 42.510 -0.896 0.000 2.452 169 c HN 1.017 nan 8.230 nan 0.000 0.586 170 T N 2.118 116.579 114.554 -0.155 0.000 2.884 170 T HA 0.372 4.722 4.350 0.000 0.000 0.277 170 T C 1.301 176.013 174.700 0.021 0.000 0.976 170 T CA 0.255 62.368 62.100 0.021 0.000 0.956 170 T CB 1.024 69.921 68.868 0.047 0.000 1.113 170 T HN 0.781 nan 8.240 nan 0.000 0.554 171 T N -1.740 112.771 114.554 -0.071 0.000 2.951 171 T HA -0.117 4.233 4.350 0.000 0.000 0.268 171 T C 1.353 175.856 174.700 -0.329 0.000 1.073 171 T CA 0.780 62.706 62.100 -0.291 0.000 1.134 171 T CB -0.758 67.855 68.868 -0.426 0.000 0.884 171 T HN 0.741 nan 8.240 nan 0.000 0.479 172 H N 1.469 120.497 119.070 -0.071 0.000 2.562 172 H HA 0.276 4.832 4.556 0.000 0.000 0.272 172 H C 2.086 177.344 175.328 -0.117 0.000 1.019 172 H CA 0.365 56.359 56.048 -0.090 0.000 1.160 172 H CB -0.629 29.103 29.762 -0.050 0.000 1.334 172 H HN 0.657 nan 8.280 nan 0.000 0.611 173 G N 1.680 110.429 108.800 -0.085 0.000 2.162 173 G HA2 -0.315 3.646 3.960 0.000 0.000 0.260 173 G HA3 -0.315 3.646 3.960 0.000 0.000 0.260 173 G C 0.173 175.003 174.900 -0.117 0.000 0.976 173 G CA 0.488 45.511 45.100 -0.128 0.000 0.655 173 G HN 0.589 nan 8.290 nan 0.000 0.533 174 N N -0.856 117.804 118.700 -0.066 0.000 2.453 174 N HA 0.708 5.448 4.740 0.000 0.000 0.290 174 N C -0.391 175.086 175.510 -0.055 0.000 1.250 174 N CA -1.506 51.534 53.050 -0.016 0.000 0.815 174 N CB 0.640 39.176 38.487 0.081 0.000 1.381 174 N HN 0.206 nan 8.380 nan 0.000 0.510 175 W N -0.193 121.139 121.300 0.053 0.000 2.332 175 W HA 0.440 5.100 4.660 0.000 0.000 0.351 175 W C 0.851 177.406 176.519 0.060 0.000 1.195 175 W CA -0.419 56.959 57.345 0.054 0.000 1.334 175 W CB 0.434 29.924 29.460 0.051 0.000 1.206 175 W HN 0.503 nan 8.180 nan 0.000 0.637 176 T N -0.840 113.911 114.554 0.327 0.000 2.766 176 T HA 0.122 4.472 4.350 0.000 0.000 0.295 176 T C 0.180 174.991 174.700 0.185 0.000 1.024 176 T CA -0.911 61.311 62.100 0.204 0.000 1.018 176 T CB 0.552 69.518 68.868 0.164 0.000 1.002 176 T HN 0.424 nan 8.240 nan 0.000 0.532 177 K N 0.804 121.279 120.400 0.126 0.000 2.543 177 K HA -0.016 4.304 4.320 0.000 0.000 0.279 177 K C -0.173 176.485 176.600 0.098 0.000 1.001 177 K CA -0.025 56.318 56.287 0.093 0.000 1.088 177 K CB -0.097 32.443 32.500 0.068 0.000 0.863 177 K HN 0.486 nan 8.250 nan 0.000 0.488 178 L N 6.254 127.514 121.223 0.062 0.000 2.453 178 L HA 0.350 4.690 4.340 0.000 0.000 0.261 178 L C -1.596 175.277 176.870 0.004 0.000 1.179 178 L CA -1.864 52.995 54.840 0.031 0.000 0.813 178 L CB 0.818 42.828 42.059 -0.082 0.000 1.110 178 L HN 0.746 nan 8.230 nan 0.000 0.466 179 P HA 0.319 nan 4.420 nan 0.000 0.283 179 P C -1.550 175.719 177.300 -0.052 0.000 1.278 179 P CA -0.705 62.401 63.100 0.010 0.000 0.834 179 P CB 1.508 33.244 31.700 0.060 0.000 1.150 180 E N -0.438 119.779 120.200 0.028 0.000 2.244 180 E HA 0.487 4.837 4.350 0.000 0.000 0.266 180 E C -0.948 175.723 176.600 0.119 0.000 0.914 180 E CA -0.767 55.639 56.400 0.011 0.000 0.794 180 E CB 1.491 31.185 29.700 -0.010 0.000 1.210 180 E HN 0.312 nan 8.360 nan 0.000 0.414 181 c N 2.273 120.924 118.600 0.085 0.000 2.362 181 c HA 0.373 4.943 4.570 0.000 0.000 0.309 181 c C -0.120 174.110 174.090 0.234 0.000 1.110 181 c CA -0.759 55.661 56.329 0.152 0.000 1.485 181 c CB -0.697 41.846 42.510 0.054 0.000 1.949 181 c HN 0.580 nan 8.230 nan 0.000 0.419 182 R N 1.297 121.957 120.500 0.266 0.000 2.540 182 R HA 0.523 4.863 4.340 0.000 0.000 0.287 182 R C -0.123 176.324 176.300 0.244 0.000 0.980 182 R CA -0.492 55.731 56.100 0.205 0.000 0.966 182 R CB 1.597 31.882 30.300 -0.024 0.000 1.106 182 R HN 0.677 nan 8.270 nan 0.000 0.480 183 E N 1.745 122.025 120.200 0.134 0.000 2.313 183 E HA 0.234 4.584 4.350 0.000 0.000 0.276 183 E C -1.055 175.496 176.600 -0.081 0.000 1.031 183 E CA -0.431 55.822 56.400 -0.245 0.000 0.857 183 E CB 1.037 30.429 29.700 -0.514 0.000 1.040 183 E HN 0.207 nan 8.360 nan 0.000 0.408 184 V N 4.379 124.270 119.914 -0.038 0.000 2.735 184 V HA 0.412 4.532 4.120 0.000 0.000 0.310 184 V C -0.531 175.613 176.094 0.083 0.000 1.061 184 V CA -0.837 61.485 62.300 0.037 0.000 0.913 184 V CB 2.093 33.950 31.823 0.055 0.000 1.005 184 V HN 0.663 nan 8.190 nan 0.000 0.428 185 K N 1.928 122.317 120.400 -0.019 0.000 2.316 185 K HA 0.745 5.065 4.320 0.000 0.000 0.251 185 K C -1.522 174.931 176.600 -0.246 0.000 0.934 185 K CA -0.440 55.754 56.287 -0.156 0.000 0.802 185 K CB 2.133 34.523 32.500 -0.184 0.000 1.171 185 K HN 0.654 nan 8.250 nan 0.000 0.426 186 C N 2.992 122.063 119.300 -0.382 0.000 2.507 186 C HA 0.549 5.009 4.460 0.000 0.000 0.319 186 C C -2.186 172.630 174.990 -0.290 0.000 1.208 186 C CA -1.541 57.228 59.018 -0.415 0.000 1.619 186 C CB 1.211 28.424 27.740 -0.877 0.000 2.230 186 C HN 0.689 nan 8.230 nan 0.000 0.492 187 P HA 0.208 nan 4.420 nan 0.000 0.272 187 P C -0.774 176.582 177.300 0.092 0.000 1.240 187 P CA -0.095 62.982 63.100 -0.037 0.000 0.791 187 P CB 0.422 32.173 31.700 0.085 0.000 0.978 188 F N 1.644 121.608 119.950 0.023 0.000 2.563 188 F HA 0.140 4.667 4.527 0.000 0.000 0.363 188 F C -1.054 174.680 175.800 -0.111 0.000 1.123 188 F CA -0.960 56.947 58.000 -0.156 0.000 1.307 188 F CB -0.782 38.102 39.000 -0.193 0.000 1.115 188 F HN 0.236 nan 8.300 nan 0.000 0.592 189 P HA 0.159 nan 4.420 nan 0.000 0.282 189 P C -1.160 176.149 177.300 0.015 0.000 1.249 189 P CA -0.602 62.341 63.100 -0.262 0.000 0.806 189 P CB 1.178 32.433 31.700 -0.742 0.000 0.984 190 S N 2.445 118.168 115.700 0.039 0.000 2.545 190 S HA 0.281 4.751 4.470 0.000 0.000 0.275 190 S C 0.386 175.056 174.600 0.117 0.000 1.299 190 S CA -0.909 57.336 58.200 0.074 0.000 1.048 190 S CB 0.790 64.017 63.200 0.046 0.000 0.938 190 S HN 0.466 nan 8.310 nan 0.000 0.496 191 R N 3.172 123.718 120.500 0.076 0.000 2.484 191 R HA 0.169 4.509 4.340 0.000 0.000 0.293 191 R C -2.203 174.126 176.300 0.048 0.000 1.023 191 R CA -1.174 54.961 56.100 0.059 0.000 1.037 191 R CB 0.068 30.376 30.300 0.013 0.000 0.951 191 R HN 0.505 nan 8.270 nan 0.000 0.418 192 P HA 0.114 nan 4.420 nan 0.000 0.278 192 P C -1.089 176.161 177.300 -0.083 0.000 1.238 192 P CA -0.417 62.663 63.100 -0.033 0.000 0.794 192 P CB 0.759 32.417 31.700 -0.068 0.000 0.955 193 D N 1.996 122.339 120.400 -0.094 0.000 2.443 193 D HA -0.023 4.617 4.640 0.000 0.000 0.239 193 D C 0.966 177.135 176.300 -0.218 0.000 1.136 193 D CA 0.701 54.631 54.000 -0.116 0.000 0.879 193 D CB -0.149 40.596 40.800 -0.091 0.000 1.195 193 D HN 0.377 nan 8.370 nan 0.000 0.443 194 N N 0.190 118.735 118.700 -0.258 0.000 2.800 194 N HA -0.155 4.585 4.740 0.000 0.000 0.250 194 N C 0.376 175.566 175.510 -0.534 0.000 1.078 194 N CA 1.315 54.095 53.050 -0.450 0.000 0.804 194 N CB -1.230 36.635 38.487 -1.037 0.000 1.135 194 N HN 0.595 nan 8.380 nan 0.000 0.565 195 G N -0.746 107.769 108.800 -0.474 0.000 2.782 195 G HA2 0.741 4.701 3.960 0.000 0.000 0.304 195 G HA3 0.741 4.701 3.960 0.000 0.000 0.304 195 G C -1.365 173.419 174.900 -0.192 0.000 1.315 195 G CA -0.487 44.361 45.100 -0.420 0.000 0.791 195 G HN 0.208 nan 8.290 nan 0.000 0.519 196 F N -1.944 117.867 119.950 -0.232 0.000 2.643 196 F HA 0.865 5.392 4.527 0.000 0.000 0.314 196 F C -1.158 174.552 175.800 -0.150 0.000 1.096 196 F CA -1.738 56.163 58.000 -0.165 0.000 0.953 196 F CB 1.784 40.695 39.000 -0.147 0.000 1.345 196 F HN 0.614 nan 8.300 nan 0.000 0.468 197 V N 1.935 121.751 119.914 -0.162 0.000 2.841 197 V HA 0.591 4.711 4.120 0.000 0.000 0.310 197 V C -1.745 174.141 176.094 -0.346 0.000 1.090 197 V CA -0.531 61.479 62.300 -0.484 0.000 0.930 197 V CB 2.133 33.587 31.823 -0.616 0.000 1.014 197 V HN 0.906 nan 8.190 nan 0.000 0.425 198 N N 4.842 123.320 118.700 -0.370 0.000 2.284 198 N HA 0.690 5.430 4.740 0.000 0.000 0.300 198 N C -1.783 173.614 175.510 -0.188 0.000 1.047 198 N CA -0.150 52.728 53.050 -0.288 0.000 0.821 198 N CB 2.061 40.477 38.487 -0.119 0.000 1.337 198 N HN 0.783 nan 8.380 nan 0.000 0.482 199 Y N -1.441 118.809 120.300 -0.084 0.000 2.521 199 Y HA 0.496 5.046 4.550 -0.000 0.000 0.332 199 Y C -2.747 173.181 175.900 0.046 0.000 1.121 199 Y CA -2.089 56.001 58.100 -0.017 0.000 1.037 199 Y CB -0.337 38.122 38.460 -0.001 0.000 1.330 199 Y HN 0.331 nan 8.280 nan 0.000 0.452 200 P HA -0.017 nan 4.420 nan 0.000 0.266 200 P C 0.232 177.713 177.300 0.301 0.000 1.162 200 P CA 0.776 64.017 63.100 0.235 0.000 0.758 200 P CB 0.604 32.419 31.700 0.191 0.000 0.774 201 A N 3.294 126.219 122.820 0.176 0.000 2.478 201 A HA 0.031 4.351 4.320 0.000 0.000 0.239 201 A C 0.703 178.391 177.584 0.173 0.000 1.480 201 A CA 0.093 52.223 52.037 0.154 0.000 1.308 201 A CB -0.884 18.161 19.000 0.075 0.000 0.899 201 A HN 0.512 nan 8.150 nan 0.000 0.600 202 K N 0.360 120.898 120.400 0.231 0.000 2.123 202 K HA 0.388 4.708 4.320 0.000 0.000 0.248 202 K C -1.790 174.967 176.600 0.260 0.000 0.969 202 K CA -1.935 54.462 56.287 0.184 0.000 0.882 202 K CB 1.154 33.730 32.500 0.126 0.000 1.080 202 K HN 0.002 nan 8.250 nan 0.000 0.441 203 P HA -0.056 nan 4.420 nan 0.000 0.235 203 P C -0.111 177.276 177.300 0.145 0.000 1.177 203 P CA 0.797 64.040 63.100 0.239 0.000 0.785 203 P CB 0.534 32.312 31.700 0.129 0.000 0.885 204 T N -0.101 114.406 114.554 -0.079 0.000 2.993 204 T HA 0.507 4.857 4.350 0.000 0.000 0.312 204 T C -1.518 172.816 174.700 -0.609 0.000 1.115 204 T CA -0.628 61.207 62.100 -0.442 0.000 1.027 204 T CB 0.687 69.307 68.868 -0.413 0.000 1.116 204 T HN -0.215 nan 8.240 nan 0.000 0.464 205 L N 5.111 125.870 121.223 -0.774 0.000 2.307 205 L HA 0.606 4.946 4.340 0.000 0.000 0.284 205 L C -0.844 175.618 176.870 -0.680 0.000 1.023 205 L CA -0.889 53.605 54.840 -0.577 0.000 0.810 205 L CB 1.159 42.974 42.059 -0.407 0.000 1.231 205 L HN 0.681 nan 8.230 nan 0.000 0.423 206 Y N 0.560 120.748 120.300 -0.186 0.000 2.654 206 Y HA 0.289 4.839 4.550 -0.000 0.000 0.327 206 Y C -0.012 175.787 175.900 -0.169 0.000 1.122 206 Y CA -0.779 57.217 58.100 -0.173 0.000 1.227 206 Y CB 0.745 39.124 38.460 -0.135 0.000 1.370 206 Y HN 0.345 nan 8.280 nan 0.000 0.528 207 Y N 2.474 122.754 120.300 -0.032 0.000 2.904 207 Y HA -0.079 4.471 4.550 -0.000 0.000 0.336 207 Y C 0.837 176.691 175.900 -0.076 0.000 1.263 207 Y CA 0.258 58.294 58.100 -0.106 0.000 1.547 207 Y CB 0.251 38.666 38.460 -0.074 0.000 1.272 207 Y HN 0.632 nan 8.280 nan 0.000 0.596 208 K N 1.135 121.111 120.400 -0.707 0.000 3.587 208 K HA -0.261 4.059 4.320 0.000 0.000 0.294 208 K C -0.523 175.954 176.600 -0.205 0.000 1.279 208 K CA 1.361 57.329 56.287 -0.532 0.000 1.004 208 K CB -1.504 30.697 32.500 -0.499 0.000 1.276 208 K HN 0.827 nan 8.250 nan 0.000 0.459 209 D N 1.652 121.973 120.400 -0.133 0.000 2.399 209 D HA 0.136 4.776 4.640 0.000 0.000 0.241 209 D C 0.465 176.828 176.300 0.106 0.000 1.133 209 D CA 0.517 54.518 54.000 0.002 0.000 0.890 209 D CB 0.629 41.443 40.800 0.023 0.000 1.201 209 D HN 0.058 nan 8.370 nan 0.000 0.432 210 K N 0.359 120.862 120.400 0.173 0.000 2.267 210 K HA 0.762 5.082 4.320 0.000 0.000 0.246 210 K C -0.845 175.888 176.600 0.222 0.000 0.954 210 K CA -0.937 55.490 56.287 0.234 0.000 0.824 210 K CB 2.239 34.813 32.500 0.122 0.000 1.167 210 K HN 0.376 nan 8.250 nan 0.000 0.431 211 A N 0.938 123.847 122.820 0.149 0.000 2.414 211 A HA 0.675 4.995 4.320 0.000 0.000 0.306 211 A C -0.835 176.663 177.584 -0.143 0.000 1.054 211 A CA -0.715 51.278 52.037 -0.073 0.000 0.724 211 A CB 1.362 20.133 19.000 -0.382 0.000 1.267 211 A HN 0.681 nan 8.150 nan 0.000 0.418 212 T N -0.773 113.628 114.554 -0.254 0.000 2.861 212 T HA 0.767 5.117 4.350 0.000 0.000 0.287 212 T C -0.732 173.689 174.700 -0.464 0.000 1.003 212 T CA -0.402 61.581 62.100 -0.196 0.000 0.977 212 T CB 0.760 69.583 68.868 -0.074 0.000 0.996 212 T HN 0.279 nan 8.240 nan 0.000 0.448 213 F N 0.680 120.496 119.950 -0.223 0.000 2.440 213 F HA 0.823 5.350 4.527 0.000 0.000 0.328 213 F C 1.041 176.499 175.800 -0.569 0.000 1.070 213 F CA -0.324 57.440 58.000 -0.393 0.000 1.011 213 F CB 2.162 40.981 39.000 -0.303 0.000 1.226 213 F HN 1.070 nan 8.300 nan 0.000 0.491 214 G N -0.141 108.119 108.800 -0.900 0.000 2.690 214 G HA2 0.571 4.531 3.960 0.000 0.000 0.293 214 G HA3 0.571 4.531 3.960 0.000 0.000 0.293 214 G C -2.139 172.368 174.900 -0.654 0.000 1.399 214 G CA -0.673 43.798 45.100 -1.049 0.000 0.890 214 G HN 0.804 nan 8.290 nan 0.000 0.485 215 c N 0.232 118.788 118.600 -0.073 0.000 2.667 215 c HA 0.695 5.265 4.570 0.000 0.000 0.323 215 c C -0.167 174.091 174.090 0.279 0.000 1.214 215 c CA -1.010 55.345 56.329 0.043 0.000 1.721 215 c CB 1.388 43.942 42.510 0.073 0.000 2.275 215 c HN 0.756 nan 8.230 nan 0.000 0.491 216 H N 0.980 120.172 119.070 0.203 0.000 2.690 216 H HA 0.160 4.716 4.556 -0.000 0.000 0.365 216 H C -0.071 175.413 175.328 0.260 0.000 1.142 216 H CA 0.257 56.414 56.048 0.182 0.000 1.417 216 H CB 0.421 30.225 29.762 0.069 0.000 1.446 216 H HN 0.600 nan 8.280 nan 0.000 0.599 217 D N 0.543 121.130 120.400 0.311 0.000 2.571 217 D HA 0.089 4.729 4.640 0.000 0.000 0.231 217 D C 1.444 177.907 176.300 0.272 0.000 1.133 217 D CA 1.755 55.891 54.000 0.226 0.000 0.862 217 D CB 0.593 41.473 40.800 0.133 0.000 1.179 217 D HN 0.842 nan 8.370 nan 0.000 0.474 218 G N 1.010 109.893 108.800 0.137 0.000 2.194 218 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 218 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 218 G C -0.260 174.455 174.900 -0.309 0.000 0.987 218 G CA -0.019 45.033 45.100 -0.080 0.000 0.635 218 G HN 0.444 nan 8.290 nan 0.000 0.520 219 Y N 0.578 120.920 120.300 0.069 0.000 2.605 219 Y HA 0.734 5.284 4.550 0.000 0.000 0.343 219 Y C 0.427 176.352 175.900 0.041 0.000 1.036 219 Y CA -0.572 57.555 58.100 0.046 0.000 1.065 219 Y CB 2.294 40.776 38.460 0.036 0.000 1.288 219 Y HN 0.636 nan 8.280 nan 0.000 0.481 220 S N 0.287 116.091 115.700 0.174 0.000 2.556 220 S HA 0.671 5.141 4.470 0.000 0.000 0.271 220 S C -1.507 173.124 174.600 0.052 0.000 1.135 220 S CA -1.079 57.184 58.200 0.104 0.000 0.858 220 S CB 0.976 64.234 63.200 0.097 0.000 1.114 220 S HN 0.615 nan 8.310 nan 0.000 0.468 221 L N 2.095 123.327 121.223 0.015 0.000 2.456 221 L HA 0.237 4.577 4.340 0.000 0.000 0.272 221 L C 0.708 177.571 176.870 -0.012 0.000 1.189 221 L CA -0.175 54.641 54.840 -0.040 0.000 0.846 221 L CB 0.264 42.289 42.059 -0.056 0.000 1.111 221 L HN 0.931 nan 8.230 nan 0.000 0.475 222 D N 0.817 121.186 120.400 -0.052 0.000 2.427 222 D HA 0.247 4.887 4.640 0.000 0.000 0.224 222 D C 0.279 176.570 176.300 -0.015 0.000 1.157 222 D CA -0.090 53.920 54.000 0.017 0.000 0.828 222 D CB 0.665 41.447 40.800 -0.031 0.000 0.974 222 D HN 0.533 nan 8.370 nan 0.000 0.498 223 G N 0.270 109.039 108.800 -0.052 0.000 2.682 223 G HA2 0.517 4.477 3.960 0.000 0.000 0.303 223 G HA3 0.517 4.477 3.960 0.000 0.000 0.303 223 G C -3.017 171.855 174.900 -0.047 0.000 1.341 223 G CA -1.102 43.961 45.100 -0.062 0.000 0.784 223 G HN 0.005 nan 8.290 nan 0.000 0.497 224 P HA 0.186 nan 4.420 nan 0.000 0.275 224 P C 0.290 177.602 177.300 0.019 0.000 1.228 224 P CA -0.018 63.084 63.100 0.003 0.000 0.786 224 P CB 2.399 34.111 31.700 0.020 0.000 0.927 225 E N 1.131 121.358 120.200 0.045 0.000 2.106 225 E HA -0.138 4.212 4.350 0.000 0.000 0.192 225 E C 0.399 177.080 176.600 0.134 0.000 0.984 225 E CA 0.822 57.267 56.400 0.075 0.000 0.806 225 E CB 0.368 30.097 29.700 0.049 0.000 0.750 225 E HN 0.570 nan 8.360 nan 0.000 0.458 226 E N 0.566 120.831 120.200 0.108 0.000 2.195 226 E HA 0.396 4.746 4.350 0.000 0.000 0.271 226 E C -0.714 175.976 176.600 0.148 0.000 0.923 226 E CA -0.567 55.904 56.400 0.119 0.000 0.790 226 E CB 1.171 30.917 29.700 0.077 0.000 1.155 226 E HN 0.200 nan 8.360 nan 0.000 0.402 227 I N -0.360 120.327 120.570 0.196 0.000 2.828 227 I HA 0.592 4.762 4.170 0.000 0.000 0.302 227 I C -0.803 175.533 176.117 0.365 0.000 1.101 227 I CA -0.906 60.550 61.300 0.261 0.000 1.031 227 I CB 2.245 40.432 38.000 0.311 0.000 1.231 227 I HN 0.396 nan 8.210 nan 0.000 0.427 228 E N 2.451 122.857 120.200 0.343 0.000 2.227 228 E HA 0.337 4.687 4.350 0.000 0.000 0.268 228 E C -1.521 175.097 176.600 0.029 0.000 0.907 228 E CA -0.896 55.625 56.400 0.202 0.000 0.786 228 E CB 2.523 32.222 29.700 -0.001 0.000 1.191 228 E HN 0.746 nan 8.360 nan 0.000 0.411 229 C N 3.477 122.539 119.300 -0.397 0.000 2.540 229 C HA 0.224 4.684 4.460 0.000 0.000 0.377 229 C C 0.956 175.710 174.990 -0.394 0.000 1.274 229 C CA -0.209 58.319 59.018 -0.816 0.000 1.718 229 C CB -1.691 25.526 27.740 -0.873 0.000 2.391 229 C HN 0.718 nan 8.230 nan 0.000 0.565 230 T N 2.789 117.201 114.554 -0.237 0.000 2.816 230 T HA 0.246 4.596 4.350 0.000 0.000 0.282 230 T C 1.202 176.003 174.700 0.169 0.000 0.993 230 T CA -0.353 61.734 62.100 -0.022 0.000 0.994 230 T CB 0.824 69.692 68.868 0.000 0.000 1.025 230 T HN 0.827 nan 8.240 nan 0.000 0.529 231 K N 0.248 120.807 120.400 0.266 0.000 2.209 231 K HA -0.047 4.273 4.320 0.000 0.000 0.204 231 K C 1.223 177.883 176.600 0.100 0.000 1.048 231 K CA 1.111 57.431 56.287 0.055 0.000 0.940 231 K CB -0.574 31.732 32.500 -0.324 0.000 0.729 231 K HN 0.411 nan 8.250 nan 0.000 0.451 232 L N 1.002 122.274 121.223 0.081 0.000 2.645 232 L HA 0.262 4.602 4.340 0.000 0.000 0.234 232 L C 1.182 178.067 176.870 0.026 0.000 1.165 232 L CA 0.902 55.791 54.840 0.082 0.000 0.944 232 L CB -0.033 42.064 42.059 0.064 0.000 1.149 232 L HN 0.561 nan 8.230 nan 0.000 0.446 233 G N -0.399 108.394 108.800 -0.011 0.000 2.162 233 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 233 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 233 G C 0.313 175.123 174.900 -0.150 0.000 0.976 233 G CA 0.534 45.584 45.100 -0.083 0.000 0.655 233 G HN 0.548 nan 8.290 nan 0.000 0.533 234 N N -0.787 117.830 118.700 -0.138 0.000 2.653 234 N HA 0.671 5.411 4.740 0.000 0.000 0.294 234 N C -0.477 174.910 175.510 -0.206 0.000 1.305 234 N CA -1.326 51.658 53.050 -0.111 0.000 0.827 234 N CB 0.669 39.166 38.487 0.017 0.000 1.415 234 N HN 0.176 nan 8.380 nan 0.000 0.546 235 W N -0.154 121.150 121.300 0.008 0.000 2.359 235 W HA 0.340 5.000 4.660 -0.000 0.000 0.344 235 W C 1.800 178.327 176.519 0.013 0.000 1.170 235 W CA -0.395 56.957 57.345 0.012 0.000 1.296 235 W CB 0.823 30.301 29.460 0.031 0.000 1.197 235 W HN 0.671 nan 8.180 nan 0.000 0.618 236 S N 0.757 116.615 115.700 0.262 0.000 2.419 236 S HA 0.221 4.691 4.470 0.000 0.000 0.235 236 S C 0.620 175.299 174.600 0.132 0.000 1.019 236 S CA 0.797 59.086 58.200 0.149 0.000 0.982 236 S CB -0.279 62.993 63.200 0.120 0.000 0.789 236 S HN 0.665 nan 8.310 nan 0.000 0.490 237 A N -0.291 122.627 122.820 0.164 0.000 2.566 237 A HA 0.750 5.070 4.320 0.000 0.000 0.290 237 A C -1.436 176.151 177.584 0.006 0.000 1.071 237 A CA -0.721 51.354 52.037 0.063 0.000 0.658 237 A CB 0.852 19.859 19.000 0.012 0.000 1.285 237 A HN 0.183 nan 8.150 nan 0.000 0.427 238 M N 2.452 121.988 119.600 -0.106 0.000 1.949 238 M HA 0.374 4.854 4.480 0.000 0.000 0.234 238 M C -2.551 173.517 176.300 -0.387 0.000 0.855 238 M CA -2.015 53.129 55.300 -0.261 0.000 0.800 238 M CB 0.946 33.465 32.600 -0.135 0.000 1.697 238 M HN 0.603 nan 8.290 nan 0.000 0.357 239 P HA 0.390 nan 4.420 nan 0.000 0.272 239 P C -0.884 176.110 177.300 -0.510 0.000 1.230 239 P CA -0.070 62.740 63.100 -0.483 0.000 0.788 239 P CB 0.966 32.367 31.700 -0.499 0.000 0.949 240 S N 0.356 115.871 115.700 -0.309 0.000 2.671 240 S HA 0.460 4.930 4.470 0.000 0.000 0.299 240 S C -0.588 173.900 174.600 -0.188 0.000 1.116 240 S CA -0.777 57.275 58.200 -0.247 0.000 0.912 240 S CB 0.605 63.697 63.200 -0.181 0.000 1.130 240 S HN 0.563 nan 8.310 nan 0.000 0.501 241 c N 2.847 121.360 118.600 -0.145 0.000 2.303 241 c HA 0.613 5.183 4.570 0.000 0.000 0.341 241 c C 0.213 174.300 174.090 -0.005 0.000 1.244 241 c CA -0.739 55.545 56.329 -0.075 0.000 1.765 241 c CB -0.822 41.626 42.510 -0.104 0.000 2.379 241 c HN 0.638 nan 8.230 nan 0.000 0.530 242 K N 2.240 122.623 120.400 -0.028 0.000 2.138 242 K HA 0.632 4.952 4.320 0.000 0.000 0.263 242 K C 0.117 176.763 176.600 0.077 0.000 0.965 242 K CA -0.088 56.141 56.287 -0.095 0.000 0.868 242 K CB 1.678 33.796 32.500 -0.637 0.000 1.083 242 K HN 0.743 nan 8.250 nan 0.000 0.443 243 A N 1.961 124.804 122.820 0.039 0.000 2.462 243 A HA 0.237 4.557 4.320 0.000 0.000 0.243 243 A C 0.203 177.707 177.584 -0.133 0.000 1.076 243 A CA 0.087 52.001 52.037 -0.205 0.000 0.773 243 A CB 0.115 19.023 19.000 -0.154 0.000 1.010 243 A HN 0.642 nan 8.150 nan 0.000 0.493 244 S N -0.450 115.116 115.700 -0.224 0.000 2.669 244 S HA 0.452 4.922 4.470 0.000 0.000 0.270 244 S C -0.132 174.404 174.600 -0.107 0.000 1.225 244 S CA -0.365 57.770 58.200 -0.109 0.000 0.991 244 S CB 0.720 63.858 63.200 -0.102 0.000 0.987 244 S HN 0.813 nan 8.310 nan 0.000 0.552 245 c N 1.606 120.154 118.600 -0.087 0.000 2.456 245 c HA 0.505 5.075 4.570 0.000 0.000 0.325 245 c C 0.379 174.420 174.090 -0.083 0.000 1.217 245 c CA -1.088 55.188 56.329 -0.088 0.000 1.687 245 c CB 0.784 43.233 42.510 -0.102 0.000 2.270 245 c HN 0.793 nan 8.230 nan 0.000 0.499 246 K N 1.130 121.491 120.400 -0.065 0.000 2.258 246 K HA 0.378 4.698 4.320 0.000 0.000 0.264 246 K C -0.410 176.159 176.600 -0.052 0.000 1.007 246 K CA -0.306 55.954 56.287 -0.045 0.000 0.941 246 K CB 0.527 33.008 32.500 -0.031 0.000 0.966 246 K HN 0.465 nan 8.250 nan 0.000 0.480 247 V N 4.798 124.693 119.914 -0.032 0.000 2.599 247 V HA -0.028 4.092 4.120 0.000 0.000 0.300 247 V C -1.000 175.084 176.094 -0.016 0.000 1.034 247 V CA -0.729 61.552 62.300 -0.031 0.000 1.115 247 V CB 0.726 32.561 31.823 0.019 0.000 0.934 247 V HN 0.861 nan 8.190 nan 0.000 0.485 248 P HA 0.016 nan 4.420 nan 0.000 0.229 248 P C 0.065 177.361 177.300 -0.007 0.000 1.160 248 P CA 0.853 63.936 63.100 -0.028 0.000 0.777 248 P CB 0.269 31.927 31.700 -0.070 0.000 0.814 249 V N -4.276 115.661 119.914 0.039 0.000 3.141 249 V HA 0.446 4.566 4.120 0.000 0.000 0.312 249 V C 1.159 177.312 176.094 0.098 0.000 1.157 249 V CA -0.985 61.367 62.300 0.087 0.000 1.041 249 V CB 2.176 34.081 31.823 0.136 0.000 1.071 249 V HN -0.348 nan 8.190 nan 0.000 0.441 250 K N -0.153 120.316 120.400 0.115 0.000 2.166 250 K HA 0.312 4.632 4.320 0.000 0.000 0.201 250 K C 0.314 176.978 176.600 0.106 0.000 1.052 250 K CA 0.793 57.137 56.287 0.094 0.000 0.969 250 K CB 0.180 32.730 32.500 0.083 0.000 0.761 250 K HN 0.587 nan 8.250 nan 0.000 0.459 251 K N -0.235 120.253 120.400 0.148 0.000 2.535 251 K HA 0.567 4.887 4.320 0.000 0.000 0.251 251 K C -1.966 174.758 176.600 0.207 0.000 0.942 251 K CA -0.515 55.858 56.287 0.142 0.000 0.798 251 K CB 2.378 34.952 32.500 0.123 0.000 1.267 251 K HN 0.103 nan 8.250 nan 0.000 0.434 252 A N 1.576 124.497 122.820 0.168 0.000 2.585 252 A HA 0.411 4.731 4.320 0.000 0.000 0.299 252 A C -1.311 176.343 177.584 0.116 0.000 1.047 252 A CA -0.720 51.447 52.037 0.218 0.000 0.723 252 A CB 1.502 20.695 19.000 0.322 0.000 1.275 252 A HN 0.436 nan 8.150 nan 0.000 0.408 253 T N 1.835 116.463 114.554 0.122 0.000 2.799 253 T HA 0.634 4.984 4.350 0.000 0.000 0.286 253 T C 0.216 175.028 174.700 0.186 0.000 0.973 253 T CA 0.147 62.296 62.100 0.082 0.000 1.035 253 T CB 0.857 69.717 68.868 -0.013 0.000 0.932 253 T HN 1.817 nan 8.240 nan 0.000 0.469 254 V N 0.828 120.811 119.914 0.115 0.000 3.141 254 V HA 0.833 4.953 4.120 0.000 0.000 0.312 254 V C -0.663 175.507 176.094 0.127 0.000 1.157 254 V CA -1.047 61.269 62.300 0.027 0.000 1.041 254 V CB 1.840 33.438 31.823 -0.375 0.000 1.071 254 V HN 0.521 nan 8.190 nan 0.000 0.441 255 V N 2.312 122.230 119.914 0.007 0.000 2.407 255 V HA 0.453 4.573 4.120 0.000 0.000 0.278 255 V C -0.944 175.207 176.094 0.095 0.000 1.037 255 V CA -0.232 62.098 62.300 0.049 0.000 0.900 255 V CB 0.915 32.696 31.823 -0.069 0.000 0.983 255 V HN 0.915 nan 8.190 nan 0.000 0.459 256 Y N 4.193 124.492 120.300 -0.003 0.000 2.349 256 Y HA 0.403 4.953 4.550 0.000 0.000 0.324 256 Y C 0.236 176.143 175.900 0.011 0.000 1.005 256 Y CA -1.167 56.947 58.100 0.023 0.000 1.240 256 Y CB 1.046 39.554 38.460 0.081 0.000 1.117 256 Y HN 0.827 nan 8.280 nan 0.000 0.463 257 Q N 4.391 123.944 119.800 -0.411 0.000 2.459 257 Q HA -0.181 4.159 4.340 0.000 0.000 0.314 257 Q C 0.910 176.802 176.000 -0.179 0.000 1.432 257 Q CA 0.923 56.495 55.803 -0.385 0.000 0.823 257 Q CB -1.590 26.788 28.738 -0.599 0.000 1.124 257 Q HN 1.412 nan 8.270 nan 0.000 0.392 258 G N 0.284 109.023 108.800 -0.101 0.000 2.321 258 G HA2 -0.332 3.628 3.960 0.000 0.000 0.287 258 G HA3 -0.332 3.628 3.960 0.000 0.000 0.287 258 G C -0.133 174.757 174.900 -0.016 0.000 1.018 258 G CA 1.191 46.263 45.100 -0.046 0.000 0.855 258 G HN 0.545 nan 8.290 nan 0.000 0.507 259 E N -0.982 119.219 120.200 0.000 0.000 2.304 259 E HA 0.428 4.778 4.350 0.000 0.000 0.277 259 E C 0.355 177.002 176.600 0.078 0.000 0.898 259 E CA -1.050 55.368 56.400 0.031 0.000 0.764 259 E CB 1.205 30.908 29.700 0.005 0.000 1.216 259 E HN 0.351 nan 8.360 nan 0.000 0.419 260 R N 1.288 121.842 120.500 0.091 0.000 2.537 260 R HA 0.322 4.662 4.340 0.000 0.000 0.280 260 R C -0.123 176.222 176.300 0.075 0.000 1.058 260 R CA -0.072 56.095 56.100 0.112 0.000 1.057 260 R CB 0.638 30.987 30.300 0.082 0.000 0.973 260 R HN 0.335 nan 8.270 nan 0.000 0.438 261 V N -1.447 118.514 119.914 0.078 0.000 3.147 261 V HA 0.445 4.565 4.120 0.000 0.000 0.306 261 V C -0.983 175.121 176.094 0.018 0.000 1.209 261 V CA -1.356 60.964 62.300 0.032 0.000 1.023 261 V CB 2.354 34.191 31.823 0.024 0.000 1.059 261 V HN 0.625 nan 8.190 nan 0.000 0.435 262 K N 2.301 122.695 120.400 -0.009 0.000 2.262 262 K HA 0.474 4.794 4.320 0.000 0.000 0.282 262 K C 0.762 177.364 176.600 0.002 0.000 1.066 262 K CA -0.393 55.896 56.287 0.003 0.000 0.901 262 K CB 2.120 34.618 32.500 -0.003 0.000 1.089 262 K HN 0.782 nan 8.250 nan 0.000 0.476 263 I N 2.962 123.555 120.570 0.038 0.000 2.194 263 I HA -0.343 3.827 4.170 0.000 0.000 0.246 263 I C 2.283 178.476 176.117 0.127 0.000 1.093 263 I CA 1.629 62.997 61.300 0.113 0.000 1.355 263 I CB 0.179 38.207 38.000 0.047 0.000 1.046 263 I HN 0.682 nan 8.210 nan 0.000 0.413 264 Q N 0.369 120.212 119.800 0.072 0.000 2.515 264 Q HA -0.139 4.201 4.340 0.000 0.000 0.212 264 Q C 1.041 177.054 176.000 0.022 0.000 0.970 264 Q CA 1.022 56.861 55.803 0.060 0.000 0.941 264 Q CB -0.076 28.694 28.738 0.054 0.000 0.998 264 Q HN 0.646 nan 8.270 nan 0.000 0.518 265 E N 0.604 120.794 120.200 -0.017 0.000 2.192 265 E HA 0.007 4.357 4.350 0.000 0.000 0.196 265 E C 1.600 178.116 176.600 -0.140 0.000 0.922 265 E CA 0.157 56.522 56.400 -0.058 0.000 0.924 265 E CB 0.156 29.821 29.700 -0.057 0.000 0.911 265 E HN 0.092 nan 8.360 nan 0.000 0.478 266 K N 0.706 120.953 120.400 -0.254 0.000 2.152 266 K HA -0.096 4.224 4.320 0.000 0.000 0.206 266 K C 0.434 176.563 176.600 -0.786 0.000 1.048 266 K CA 1.219 57.169 56.287 -0.562 0.000 0.933 266 K CB -0.053 31.954 32.500 -0.822 0.000 0.721 266 K HN -0.008 nan 8.250 nan 0.000 0.447 267 F N 0.562 120.431 119.950 -0.134 0.000 2.963 267 F HA 0.343 4.870 4.527 -0.000 0.000 0.321 267 F C 0.846 176.602 175.800 -0.073 0.000 1.234 267 F CA -0.625 57.300 58.000 -0.124 0.000 1.296 267 F CB 0.478 39.383 39.000 -0.158 0.000 0.981 267 F HN -0.157 nan 8.300 nan 0.000 0.507 268 K N 0.397 120.809 120.400 0.019 0.000 2.059 268 K HA -0.177 4.143 4.320 0.000 0.000 0.212 268 K C 0.741 177.363 176.600 0.035 0.000 1.050 268 K CA 1.464 57.763 56.287 0.020 0.000 0.927 268 K CB -0.076 32.419 32.500 -0.008 0.000 0.714 268 K HN 0.269 nan 8.250 nan 0.000 0.447 269 N N 0.338 119.061 118.700 0.039 0.000 2.378 269 N HA 0.118 4.858 4.740 0.000 0.000 0.243 269 N C 0.097 175.637 175.510 0.051 0.000 1.137 269 N CA 0.589 53.663 53.050 0.039 0.000 0.862 269 N CB 1.025 39.530 38.487 0.030 0.000 1.116 269 N HN 0.326 nan 8.380 nan 0.000 0.499 270 G N 0.739 109.581 108.800 0.070 0.000 2.663 270 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 270 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 270 G C -0.823 174.121 174.900 0.074 0.000 1.288 270 G CA -0.879 44.245 45.100 0.039 0.000 0.836 270 G HN 0.121 nan 8.290 nan 0.000 0.584 271 M N 0.596 120.163 119.600 -0.055 0.000 2.336 271 M HA 0.533 5.013 4.480 0.000 0.000 0.342 271 M C 0.633 176.894 176.300 -0.064 0.000 1.128 271 M CA -0.641 54.562 55.300 -0.161 0.000 1.016 271 M CB 1.688 34.006 32.600 -0.469 0.000 1.665 271 M HN 0.437 nan 8.290 nan 0.000 0.445 272 L N 1.200 122.427 121.223 0.007 0.000 2.436 272 L HA 0.235 4.575 4.340 0.000 0.000 0.265 272 L C 0.403 177.295 176.870 0.037 0.000 1.168 272 L CA -0.568 54.299 54.840 0.046 0.000 0.815 272 L CB 0.332 42.445 42.059 0.090 0.000 1.109 272 L HN 0.637 nan 8.230 nan 0.000 0.462 273 H N 0.806 119.866 119.070 -0.016 0.000 3.094 273 H HA 0.227 4.783 4.556 0.000 0.000 0.320 273 H C 0.850 176.178 175.328 0.000 0.000 1.000 273 H CA 1.190 57.228 56.048 -0.016 0.000 1.413 273 H CB 0.567 30.326 29.762 -0.004 0.000 1.405 273 H HN 0.697 nan 8.280 nan 0.000 0.586 274 G N 3.940 112.425 108.800 -0.525 0.000 2.475 274 G HA2 -0.282 3.678 3.960 0.000 0.000 0.209 274 G HA3 -0.282 3.678 3.960 0.000 0.000 0.209 274 G C -0.049 174.778 174.900 -0.122 0.000 1.127 274 G CA -0.030 44.882 45.100 -0.315 0.000 0.681 274 G HN 0.739 nan 8.290 nan 0.000 0.517 275 D N 1.932 122.304 120.400 -0.048 0.000 2.658 275 D HA 0.332 4.972 4.640 0.000 0.000 0.230 275 D C 0.453 176.743 176.300 -0.017 0.000 1.118 275 D CA 1.030 55.050 54.000 0.034 0.000 0.848 275 D CB 0.917 41.687 40.800 -0.050 0.000 1.160 275 D HN 0.614 nan 8.370 nan 0.000 0.497 276 K N 1.311 121.777 120.400 0.110 0.000 2.324 276 K HA 0.567 4.887 4.320 0.000 0.000 0.253 276 K C -0.762 175.913 176.600 0.125 0.000 0.932 276 K CA -0.828 55.490 56.287 0.052 0.000 0.799 276 K CB 1.464 33.980 32.500 0.028 0.000 1.154 276 K HN 0.271 nan 8.250 nan 0.000 0.425 277 V N -1.211 118.710 119.914 0.011 0.000 3.167 277 V HA 0.693 4.813 4.120 0.000 0.000 0.310 277 V C -1.088 174.939 176.094 -0.112 0.000 1.207 277 V CA -0.765 61.518 62.300 -0.027 0.000 1.059 277 V CB 2.075 33.769 31.823 -0.214 0.000 1.079 277 V HN 0.643 nan 8.190 nan 0.000 0.446 278 S N 1.231 116.805 115.700 -0.210 0.000 2.659 278 S HA 0.768 5.238 4.470 0.000 0.000 0.312 278 S C -0.923 173.455 174.600 -0.370 0.000 1.114 278 S CA -0.225 57.843 58.200 -0.220 0.000 1.063 278 S CB 0.815 63.873 63.200 -0.235 0.000 0.996 278 S HN 0.562 nan 8.310 nan 0.000 0.478 279 F N 1.796 121.618 119.950 -0.212 0.000 2.378 279 F HA 0.530 5.057 4.527 -0.000 0.000 0.319 279 F C 0.144 175.826 175.800 -0.196 0.000 1.155 279 F CA -0.614 57.304 58.000 -0.137 0.000 1.157 279 F CB 0.562 39.470 39.000 -0.154 0.000 1.252 279 F HN 0.414 nan 8.300 nan 0.000 0.550 280 F N 0.672 120.776 119.950 0.256 0.000 2.420 280 F HA 0.467 4.994 4.527 0.000 0.000 0.342 280 F C -0.152 175.662 175.800 0.024 0.000 1.113 280 F CA -0.587 57.462 58.000 0.083 0.000 1.059 280 F CB 1.156 40.197 39.000 0.068 0.000 1.128 280 F HN 0.220 nan 8.300 nan 0.000 0.475 281 c N 3.421 121.929 118.600 -0.154 0.000 2.507 281 c HA 0.430 5.000 4.570 0.000 0.000 0.319 281 c C -0.138 173.770 174.090 -0.303 0.000 1.208 281 c CA -1.314 54.788 56.329 -0.378 0.000 1.619 281 c CB 1.546 43.518 42.510 -0.897 0.000 2.230 281 c HN 0.752 nan 8.230 nan 0.000 0.492 282 K N 2.630 123.010 120.400 -0.033 0.000 2.227 282 K HA 0.185 4.505 4.320 0.000 0.000 0.280 282 K C 0.040 176.806 176.600 0.276 0.000 1.041 282 K CA 0.023 56.383 56.287 0.121 0.000 0.905 282 K CB 0.367 32.906 32.500 0.065 0.000 1.068 282 K HN 0.808 nan 8.250 nan 0.000 0.470 283 N N 4.391 123.301 118.700 0.351 0.000 2.663 283 N HA -0.013 4.727 4.740 0.000 0.000 0.250 283 N C 0.487 176.072 175.510 0.125 0.000 1.129 283 N CA -0.346 52.853 53.050 0.248 0.000 0.995 283 N CB 0.515 39.087 38.487 0.142 0.000 1.324 283 N HN 0.467 nan 8.380 nan 0.000 0.512 284 K N 2.120 122.580 120.400 0.100 0.000 2.144 284 K HA -0.235 4.085 4.320 0.000 0.000 0.209 284 K C 0.960 177.586 176.600 0.043 0.000 1.047 284 K CA 1.680 58.004 56.287 0.061 0.000 0.927 284 K CB 0.073 32.601 32.500 0.047 0.000 0.716 284 K HN 0.590 nan 8.250 nan 0.000 0.454 285 E N 0.098 120.320 120.200 0.037 0.000 1.998 285 E HA -0.101 4.249 4.350 0.000 0.000 0.196 285 E C 1.408 178.022 176.600 0.023 0.000 1.003 285 E CA 1.592 58.005 56.400 0.022 0.000 0.829 285 E CB -0.137 29.569 29.700 0.010 0.000 0.777 285 E HN 0.201 nan 8.360 nan 0.000 0.460 286 K N 0.867 121.282 120.400 0.024 0.000 2.551 286 K HA 0.066 4.386 4.320 0.000 0.000 0.192 286 K C -0.367 176.256 176.600 0.039 0.000 1.027 286 K CA 0.063 56.366 56.287 0.026 0.000 1.059 286 K CB -0.064 32.448 32.500 0.020 0.000 0.831 286 K HN 0.050 nan 8.250 nan 0.000 0.508 287 K N 0.633 121.060 120.400 0.046 0.000 3.311 287 K HA -0.240 4.080 4.320 0.000 0.000 0.270 287 K C -0.164 176.472 176.600 0.060 0.000 0.927 287 K CA 0.582 56.899 56.287 0.050 0.000 0.706 287 K CB -1.943 30.578 32.500 0.034 0.000 1.418 287 K HN 0.571 nan 8.250 nan 0.000 0.459 288 c N -3.014 115.639 118.600 0.088 0.000 3.321 288 c HA 0.854 5.424 4.570 0.000 0.000 0.363 288 c C -0.112 174.082 174.090 0.172 0.000 1.705 288 c CA -0.323 56.070 56.329 0.106 0.000 1.298 288 c CB 1.944 44.511 42.510 0.095 0.000 2.086 288 c HN 0.457 nan 8.230 nan 0.000 0.438 289 S N -0.077 115.747 115.700 0.208 0.000 2.549 289 S HA 0.866 5.336 4.470 0.000 0.000 0.280 289 S C -1.192 173.633 174.600 0.374 0.000 1.109 289 S CA -0.417 57.955 58.200 0.287 0.000 0.905 289 S CB 1.437 64.774 63.200 0.229 0.000 1.081 289 S HN 1.898 nan 8.310 nan 0.000 0.477 290 Y N -0.934 119.457 120.300 0.153 0.000 2.634 290 Y HA 0.894 5.444 4.550 0.000 0.000 0.340 290 Y C -0.354 175.576 175.900 0.050 0.000 1.058 290 Y CA -0.903 57.253 58.100 0.093 0.000 1.081 290 Y CB 0.797 39.291 38.460 0.057 0.000 1.295 290 Y HN 0.858 nan 8.280 nan 0.000 0.487 291 T N -0.829 113.707 114.554 -0.031 0.000 2.863 291 T HA 0.626 4.976 4.350 0.000 0.000 0.285 291 T C -1.024 173.636 174.700 -0.066 0.000 1.009 291 T CA -0.883 61.072 62.100 -0.243 0.000 0.989 291 T CB 2.097 70.683 68.868 -0.470 0.000 1.004 291 T HN 0.671 nan 8.240 nan 0.000 0.455 292 E N 2.196 122.365 120.200 -0.052 0.000 2.207 292 E HA 0.437 4.787 4.350 0.000 0.000 0.270 292 E C -0.903 175.721 176.600 0.040 0.000 0.927 292 E CA -0.680 55.742 56.400 0.037 0.000 0.799 292 E CB 1.868 31.604 29.700 0.060 0.000 1.172 292 E HN 0.690 nan 8.360 nan 0.000 0.404 293 D N 0.376 120.798 120.400 0.036 0.000 2.387 293 D HA 0.625 5.265 4.640 0.000 0.000 0.251 293 D C -0.650 175.692 176.300 0.069 0.000 1.141 293 D CA -0.229 53.794 54.000 0.037 0.000 0.987 293 D CB 1.111 41.916 40.800 0.009 0.000 1.116 293 D HN 0.481 nan 8.370 nan 0.000 0.491 294 A N 0.340 123.202 122.820 0.070 0.000 2.589 294 A HA 0.603 4.923 4.320 0.000 0.000 0.296 294 A C -1.616 175.976 177.584 0.014 0.000 1.062 294 A CA -0.689 51.386 52.037 0.064 0.000 0.686 294 A CB 1.701 20.813 19.000 0.187 0.000 1.282 294 A HN 0.414 nan 8.150 nan 0.000 0.404 295 Q N 0.496 120.282 119.800 -0.023 0.000 2.340 295 Q HA 0.495 4.835 4.340 0.000 0.000 0.276 295 Q C -1.322 174.625 176.000 -0.089 0.000 1.048 295 Q CA -0.587 55.178 55.803 -0.063 0.000 0.832 295 Q CB 2.213 30.912 28.738 -0.066 0.000 1.373 295 Q HN 1.192 nan 8.270 nan 0.000 0.409 296 c N 5.719 124.242 118.600 -0.129 0.000 2.555 296 c HA 0.518 5.088 4.570 0.000 0.000 0.385 296 c C -0.252 173.755 174.090 -0.139 0.000 1.296 296 c CA -0.193 56.062 56.329 -0.123 0.000 1.757 296 c CB -1.456 40.967 42.510 -0.144 0.000 2.445 296 c HN 0.653 nan 8.230 nan 0.000 0.571 297 I N 6.212 126.751 120.570 -0.051 0.000 2.420 297 I HA 0.244 4.414 4.170 0.000 0.000 0.282 297 I C 0.081 176.302 176.117 0.173 0.000 1.019 297 I CA -0.154 61.166 61.300 0.033 0.000 1.130 297 I CB 0.994 39.005 38.000 0.018 0.000 1.262 297 I HN 0.707 nan 8.210 nan 0.000 0.454 298 D N 5.599 126.257 120.400 0.429 0.000 2.740 298 D HA -0.207 4.433 4.640 0.000 0.000 0.231 298 D C 1.105 177.442 176.300 0.062 0.000 1.194 298 D CA 1.780 55.885 54.000 0.175 0.000 0.673 298 D CB -0.570 40.275 40.800 0.075 0.000 0.995 298 D HN 1.090 nan 8.370 nan 0.000 0.411 299 G N -0.815 108.002 108.800 0.029 0.000 2.195 299 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 299 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 299 G C 0.528 175.414 174.900 -0.024 0.000 0.984 299 G CA 0.402 45.486 45.100 -0.025 0.000 0.633 299 G HN 0.747 nan 8.290 nan 0.000 0.525 300 T N 0.357 114.904 114.554 -0.011 0.000 2.876 300 T HA 0.695 5.045 4.350 0.000 0.000 0.289 300 T C -0.704 173.973 174.700 -0.038 0.000 1.014 300 T CA -0.175 61.911 62.100 -0.024 0.000 0.986 300 T CB 2.344 71.204 68.868 -0.013 0.000 1.021 300 T HN 0.778 nan 8.240 nan 0.000 0.458 301 I N 1.946 122.484 120.570 -0.052 0.000 2.548 301 I HA 0.372 4.542 4.170 0.000 0.000 0.287 301 I C -1.032 175.042 176.117 -0.072 0.000 1.103 301 I CA -0.628 60.635 61.300 -0.062 0.000 1.049 301 I CB 1.452 39.406 38.000 -0.076 0.000 1.232 301 I HN 0.441 nan 8.210 nan 0.000 0.429 302 E N 6.899 127.058 120.200 -0.069 0.000 2.130 302 E HA 0.259 4.609 4.350 0.000 0.000 0.284 302 E C -0.756 175.754 176.600 -0.150 0.000 1.018 302 E CA -0.472 55.875 56.400 -0.089 0.000 0.817 302 E CB 2.241 31.905 29.700 -0.060 0.000 1.078 302 E HN 0.358 nan 8.360 nan 0.000 0.396 303 V N 5.779 125.546 119.914 -0.244 0.000 2.508 303 V HA 0.091 4.211 4.120 0.000 0.000 0.281 303 V C -1.946 173.947 176.094 -0.336 0.000 1.041 303 V CA -1.535 60.463 62.300 -0.503 0.000 1.016 303 V CB 0.381 31.826 31.823 -0.630 0.000 0.984 303 V HN 0.505 nan 8.190 nan 0.000 0.478 304 P HA -0.061 nan 4.420 nan 0.000 0.261 304 P C 0.983 178.254 177.300 -0.049 0.000 1.165 304 P CA 0.095 63.132 63.100 -0.106 0.000 0.759 304 P CB 0.389 32.062 31.700 -0.045 0.000 0.772 305 K N 2.535 122.929 120.400 -0.010 0.000 2.103 305 K HA -0.199 4.121 4.320 0.000 0.000 0.207 305 K C 1.480 178.103 176.600 0.039 0.000 1.048 305 K CA 2.187 58.482 56.287 0.013 0.000 0.930 305 K CB -1.641 30.868 32.500 0.016 0.000 0.716 305 K HN 0.623 nan 8.250 nan 0.000 0.444 306 c N 0.314 118.949 118.600 0.059 0.000 2.456 306 c HA 0.191 4.761 4.570 0.000 0.000 0.279 306 c C 1.434 175.548 174.090 0.039 0.000 1.427 306 c CA -1.142 55.225 56.329 0.062 0.000 1.778 306 c CB -1.875 40.703 42.510 0.114 0.000 1.842 306 c HN 0.327 nan 8.230 nan 0.000 0.531 307 F N 3.261 123.162 119.950 -0.081 0.000 2.572 307 F HA 0.382 4.909 4.527 0.000 0.000 0.370 307 F C 0.293 176.069 175.800 -0.040 0.000 1.103 307 F CA 0.484 58.440 58.000 -0.074 0.000 1.286 307 F CB 0.409 39.297 39.000 -0.187 0.000 1.105 307 F HN 0.098 nan 8.300 nan 0.000 0.583 308 K N 5.597 125.388 120.400 -1.015 0.000 2.397 308 K HA 0.257 4.577 4.320 0.000 0.000 0.253 308 K C -1.014 175.002 176.600 -0.973 0.000 0.932 308 K CA -0.743 55.138 56.287 -0.676 0.000 0.795 308 K CB 1.972 34.280 32.500 -0.321 0.000 1.159 308 K HN 0.720 nan 8.250 nan 0.000 0.424 309 E N 1.229 121.158 120.200 -0.452 0.000 2.242 309 E HA 0.139 4.489 4.350 0.000 0.000 0.275 309 E C -0.613 175.997 176.600 0.016 0.000 1.002 309 E CA -0.542 55.783 56.400 -0.126 0.000 0.841 309 E CB 0.890 30.693 29.700 0.171 0.000 1.109 309 E HN 0.388 nan 8.360 nan 0.000 0.394 319 D N 1.082 121.452 120.400 -0.049 0.000 5.167 319 D HA -0.162 4.478 4.640 0.000 0.000 0.237 319 D C 1.245 177.496 176.300 -0.082 0.000 1.278 319 D CA 0.866 54.781 54.000 -0.141 0.000 1.266 319 D CB -0.190 40.448 40.800 -0.270 0.000 0.704 319 D HN 0.953 nan 8.370 nan 0.000 0.350 320 A N 2.806 125.603 122.820 -0.037 0.000 2.024 320 A HA -0.169 4.151 4.320 0.000 0.000 0.220 320 A C 2.216 179.751 177.584 -0.082 0.000 1.164 320 A CA 2.078 54.117 52.037 0.003 0.000 0.643 320 A CB -0.049 18.997 19.000 0.077 0.000 0.806 320 A HN 0.578 nan 8.150 nan 0.000 0.451 321 S N 0.587 116.164 115.700 -0.204 0.000 2.370 321 S HA -0.154 4.316 4.470 0.000 0.000 0.226 321 S C 1.136 175.482 174.600 -0.423 0.000 1.033 321 S CA 1.449 59.298 58.200 -0.584 0.000 1.011 321 S CB -0.354 62.573 63.200 -0.454 0.000 0.852 321 S HN 0.632 nan 8.310 nan 0.000 0.457 322 D N 0.931 121.191 120.400 -0.233 0.000 2.328 322 D HA 0.189 4.829 4.640 0.000 0.000 0.226 322 D C -0.046 176.198 176.300 -0.095 0.000 1.066 322 D CA 0.170 54.077 54.000 -0.156 0.000 0.861 322 D CB 0.137 40.864 40.800 -0.122 0.000 0.912 322 D HN 0.174 nan 8.370 nan 0.000 0.521 323 V N 1.653 121.521 119.914 -0.078 0.000 2.617 323 V HA 0.088 4.208 4.120 0.000 0.000 0.298 323 V C 0.555 176.649 176.094 -0.001 0.000 1.048 323 V CA -1.025 61.264 62.300 -0.019 0.000 0.964 323 V CB 1.877 33.709 31.823 0.014 0.000 1.004 323 V HN 0.087 nan 8.190 nan 0.000 0.466 324 K N 5.897 126.307 120.400 0.018 0.000 2.469 324 K HA 0.215 4.535 4.320 0.000 0.000 0.274 324 K C -2.442 174.200 176.600 0.070 0.000 0.983 324 K CA -0.857 55.450 56.287 0.033 0.000 0.974 324 K CB -0.008 32.510 32.500 0.030 0.000 0.913 324 K HN 0.392 nan 8.250 nan 0.000 0.493 325 P HA 0.020 nan 4.420 nan 0.000 0.272 325 P C -0.341 177.021 177.300 0.103 0.000 1.240 325 P CA -0.597 62.575 63.100 0.121 0.000 0.791 325 P CB 0.667 32.435 31.700 0.114 0.000 0.978 326 c N 0.000 118.671 118.600 0.118 0.000 2.653 326 c HA 0.000 4.570 4.570 0.000 0.000 0.325 326 c CA 0.000 56.378 56.329 0.082 0.000 1.963 326 c CB 0.000 42.558 42.510 0.080 0.000 2.134 326 c HN 0.000 nan 8.230 nan 0.000 0.568