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 3ckx_1_A DATA FIRST_RESID 5 DATA SEQUENCE PEELFTKLEK IGKGSFGEVF KGIDNRTQKV VAIKIIDLEE XXDEIEDIQQ DATA SEQUENCE EITVLSQCDS PYVTKYYGSY LKDTKLWIIM EYLGGGSALD LLEPGPLDET DATA SEQUENCE QIATILREIL KGLDYLHSEK KIHRDIKAAN VLLSEHGEVK LADFGVAGQL DATA SEQUENCE TDTQIKRNXF VGTPFWMAPE VIKQSAYDSK ADIWSLGITA IELARGEPPH DATA SEQUENCE SELHPMKVLF LIPKNNPPTL EGNYSKPLKE FVEACLNKEP SFRPTAKELL DATA SEQUENCE KHKFILRNAK KTSYLTELID RYKRWKAEQ 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.113 177.300 -0.311 0.000 1.155 5 P CA 0.000 62.966 63.100 -0.224 0.000 0.800 5 P CB 0.000 31.537 31.700 -0.271 0.000 0.726 6 E N 0.902 120.806 120.200 -0.493 0.000 2.323 6 E HA 0.178 4.546 4.350 0.029 0.000 0.313 6 E C 0.167 176.460 176.600 -0.511 0.000 1.236 6 E CA 0.274 56.304 56.400 -0.616 0.000 1.333 6 E CB -0.914 28.304 29.700 -0.803 0.000 1.138 6 E HN 0.294 nan 8.360 nan 0.000 0.492 7 E N 0.634 120.612 120.200 -0.369 0.000 2.496 7 E HA 0.141 4.508 4.350 0.029 0.000 0.202 7 E C 0.725 177.148 176.600 -0.296 0.000 1.021 7 E CA -0.191 56.053 56.400 -0.260 0.000 1.015 7 E CB 0.366 29.952 29.700 -0.190 0.000 1.102 7 E HN 0.531 nan 8.360 nan 0.000 0.452 8 L N -0.644 120.290 121.223 -0.482 0.000 2.478 8 L HA 0.100 4.458 4.340 0.029 0.000 0.223 8 L C 0.275 176.626 176.870 -0.865 0.000 1.140 8 L CA 0.879 55.288 54.840 -0.718 0.000 0.842 8 L CB -0.251 41.193 42.059 -1.025 0.000 0.953 8 L HN -0.001 nan 8.230 nan 0.000 0.452 9 F N -1.295 118.584 119.950 -0.118 0.000 2.540 9 F HA 0.510 5.057 4.527 0.033 0.000 0.317 9 F C 0.317 176.146 175.800 0.049 0.000 1.104 9 F CA -1.144 56.854 58.000 -0.003 0.000 0.913 9 F CB 1.546 40.608 39.000 0.103 0.000 1.170 9 F HN -0.302 nan 8.300 nan 0.000 0.450 10 T N -0.326 114.353 114.554 0.207 0.000 2.771 10 T HA 0.479 4.846 4.350 0.029 0.000 0.281 10 T C -0.516 174.254 174.700 0.117 0.000 0.982 10 T CA -1.199 60.982 62.100 0.135 0.000 0.978 10 T CB 1.069 69.968 68.868 0.052 0.000 0.930 10 T HN 0.460 nan 8.240 nan 0.000 0.447 11 K N 2.613 123.055 120.400 0.069 0.000 2.382 11 K HA 0.312 4.650 4.320 0.029 0.000 0.275 11 K C 0.057 176.649 176.600 -0.014 0.000 1.009 11 K CA -0.610 55.641 56.287 -0.059 0.000 0.970 11 K CB 0.464 32.796 32.500 -0.280 0.000 0.934 11 K HN 0.374 nan 8.250 nan 0.000 0.479 12 L N 1.270 122.506 121.223 0.022 0.000 2.790 12 L HA 0.228 4.585 4.340 0.029 0.000 0.219 12 L C 0.734 177.677 176.870 0.121 0.000 2.006 12 L CA -0.227 54.639 54.840 0.044 0.000 2.500 12 L CB -0.047 42.016 42.059 0.007 0.000 2.732 12 L HN 0.772 nan 8.230 nan 0.000 0.605 13 E N 1.153 121.421 120.200 0.114 0.000 2.398 13 E HA 0.182 4.549 4.350 0.029 0.000 0.263 13 E C -0.371 176.354 176.600 0.208 0.000 1.046 13 E CA -0.423 56.063 56.400 0.144 0.000 0.908 13 E CB 0.436 30.187 29.700 0.086 0.000 0.963 13 E HN 0.418 nan 8.360 nan 0.000 0.431 14 K N 3.215 123.712 120.400 0.162 0.000 2.412 14 K HA 0.192 4.530 4.320 0.029 0.000 0.281 14 K C 0.760 177.283 176.600 -0.130 0.000 1.027 14 K CA 0.550 56.728 56.287 -0.182 0.000 0.989 14 K CB -0.508 31.834 32.500 -0.263 0.000 0.935 14 K HN 0.663 nan 8.250 nan 0.000 0.475 15 I N -1.582 118.878 120.570 -0.184 0.000 4.227 15 I HA 0.497 4.685 4.170 0.029 0.000 0.334 15 I C 0.681 176.744 176.117 -0.090 0.000 1.341 15 I CA -0.032 61.233 61.300 -0.057 0.000 1.123 15 I CB 0.893 38.928 38.000 0.059 0.000 1.097 15 I HN 0.676 nan 8.210 nan 0.000 0.399 16 G N 1.990 110.682 108.800 -0.179 0.000 2.466 16 G HA2 0.447 4.424 3.960 0.029 0.000 0.291 16 G HA3 0.447 4.424 3.960 0.029 0.000 0.291 16 G C -2.008 172.783 174.900 -0.182 0.000 1.460 16 G CA -0.692 44.322 45.100 -0.142 0.000 0.791 16 G HN 0.260 nan 8.290 nan 0.000 0.505 17 K N -0.440 119.889 120.400 -0.118 0.000 2.532 17 K HA 0.838 5.176 4.320 0.029 0.000 0.265 17 K C -0.210 176.352 176.600 -0.064 0.000 0.948 17 K CA -0.244 55.982 56.287 -0.100 0.000 0.842 17 K CB 1.905 34.352 32.500 -0.089 0.000 1.392 17 K HN 1.228 nan 8.250 nan 0.000 0.436 18 G N 0.188 108.959 108.800 -0.049 0.000 3.302 18 G HA2 0.457 4.435 3.960 0.029 0.000 0.170 18 G HA3 0.457 4.435 3.960 0.029 0.000 0.170 18 G C 0.864 175.753 174.900 -0.019 0.000 1.119 18 G CA 0.262 45.341 45.100 -0.035 0.000 0.826 18 G HN 0.686 nan 8.290 nan 0.000 0.646 19 S N -1.213 114.480 115.700 -0.012 0.000 2.348 19 S HA 0.313 4.801 4.470 0.029 0.000 0.219 19 S C 2.416 177.019 174.600 0.005 0.000 1.033 19 S CA 2.138 60.338 58.200 0.001 0.000 0.974 19 S CB -0.943 62.260 63.200 0.005 0.000 0.868 19 S HN 1.287 nan 8.310 nan 0.000 0.459 20 F N 1.045 120.997 119.950 0.004 0.000 2.075 20 F HA 0.353 4.898 4.527 0.029 0.000 0.297 20 F C 1.939 177.749 175.800 0.018 0.000 1.113 20 F CA 1.786 59.794 58.000 0.014 0.000 1.218 20 F CB -1.088 37.922 39.000 0.017 0.000 0.984 20 F HN 0.638 nan 8.300 nan 0.000 0.472 21 G N -1.404 107.399 108.800 0.005 0.000 3.349 21 G HA2 0.474 4.451 3.960 0.029 0.000 0.155 21 G HA3 0.474 4.451 3.960 0.029 0.000 0.155 21 G C -0.816 174.067 174.900 -0.027 0.000 1.219 21 G CA 0.254 45.359 45.100 0.008 0.000 1.356 21 G HN 0.996 nan 8.290 nan 0.000 0.687 22 E N -0.960 119.210 120.200 -0.049 0.000 2.390 22 E HA 0.565 4.932 4.350 0.029 0.000 0.280 22 E C -1.804 174.651 176.600 -0.243 0.000 0.992 22 E CA -0.909 55.388 56.400 -0.172 0.000 0.790 22 E CB 2.223 31.768 29.700 -0.258 0.000 1.248 22 E HN 0.392 nan 8.360 nan 0.000 0.447 23 V N 1.813 121.511 119.914 -0.359 0.000 2.483 23 V HA 0.557 4.694 4.120 0.029 0.000 0.295 23 V C -0.854 174.945 176.094 -0.491 0.000 1.035 23 V CA -0.516 61.626 62.300 -0.262 0.000 0.896 23 V CB 0.491 32.240 31.823 -0.123 0.000 0.986 23 V HN 0.568 nan 8.190 nan 0.000 0.447 24 F N 1.936 121.840 119.950 -0.075 0.000 2.577 24 F HA 0.566 5.110 4.527 0.028 0.000 0.318 24 F C 0.234 176.023 175.800 -0.019 0.000 1.065 24 F CA -0.888 57.072 58.000 -0.067 0.000 0.929 24 F CB 1.959 40.868 39.000 -0.152 0.000 1.237 24 F HN 0.345 nan 8.300 nan 0.000 0.468 25 K N 0.779 121.289 120.400 0.184 0.000 2.202 25 K HA 0.713 5.051 4.320 0.029 0.000 0.264 25 K C -0.153 176.463 176.600 0.026 0.000 1.010 25 K CA -0.140 56.169 56.287 0.038 0.000 0.940 25 K CB 0.897 33.337 32.500 -0.101 0.000 0.983 25 K HN 0.871 nan 8.250 nan 0.000 0.475 26 G N 1.998 110.776 108.800 -0.036 0.000 2.663 26 G HA2 0.563 4.541 3.960 0.029 0.000 0.299 26 G HA3 0.563 4.541 3.960 0.029 0.000 0.299 26 G C -1.621 173.294 174.900 0.025 0.000 1.372 26 G CA -0.796 44.318 45.100 0.024 0.000 0.781 26 G HN 0.561 nan 8.290 nan 0.000 0.491 27 I N 0.301 120.940 120.570 0.115 0.000 2.569 27 I HA 0.221 4.408 4.170 0.029 0.000 0.290 27 I C -1.428 174.822 176.117 0.222 0.000 1.088 27 I CA -0.649 60.715 61.300 0.108 0.000 1.047 27 I CB 2.546 40.562 38.000 0.027 0.000 1.237 27 I HN 0.567 nan 8.210 nan 0.000 0.421 28 D N 5.152 125.670 120.400 0.197 0.000 2.359 28 D HA 0.072 4.729 4.640 0.029 0.000 0.250 28 D C 0.717 176.932 176.300 -0.141 0.000 1.264 28 D CA 0.011 54.007 54.000 -0.007 0.000 0.911 28 D CB 0.559 41.370 40.800 0.020 0.000 1.056 28 D HN 0.275 nan 8.370 nan 0.000 0.499 29 N N 3.072 121.639 118.700 -0.221 0.000 2.680 29 N HA -0.095 4.663 4.740 0.029 0.000 0.197 29 N C 1.424 176.836 175.510 -0.163 0.000 1.288 29 N CA 0.501 53.453 53.050 -0.164 0.000 0.924 29 N CB -0.022 38.367 38.487 -0.164 0.000 1.025 29 N HN 0.561 nan 8.380 nan 0.000 0.447 30 R N -0.435 119.955 120.500 -0.183 0.000 2.279 30 R HA 0.292 4.650 4.340 0.029 0.000 0.195 30 R C 1.772 178.014 176.300 -0.097 0.000 0.905 30 R CA 1.327 57.343 56.100 -0.140 0.000 1.044 30 R CB -0.879 29.325 30.300 -0.160 0.000 1.056 30 R HN 0.366 nan 8.270 nan 0.000 0.535 31 T N -1.700 112.799 114.554 -0.091 0.000 3.087 31 T HA 0.345 4.713 4.350 0.029 0.000 0.283 31 T C 0.806 175.478 174.700 -0.047 0.000 0.956 31 T CA 0.572 62.633 62.100 -0.064 0.000 0.894 31 T CB 0.348 69.176 68.868 -0.067 0.000 1.160 31 T HN 0.180 nan 8.240 nan 0.000 0.532 32 Q N 0.337 120.108 119.800 -0.048 0.000 2.450 32 Q HA -0.124 4.233 4.340 0.029 0.000 0.255 32 Q C 0.532 176.521 176.000 -0.019 0.000 1.003 32 Q CA 1.339 57.123 55.803 -0.031 0.000 1.097 32 Q CB -2.452 26.270 28.738 -0.026 0.000 1.544 32 Q HN 0.956 nan 8.270 nan 0.000 0.531 33 K N -0.203 120.185 120.400 -0.020 0.000 2.218 33 K HA 0.584 4.921 4.320 0.029 0.000 0.276 33 K C 0.023 176.623 176.600 -0.000 0.000 1.022 33 K CA 0.073 56.355 56.287 -0.008 0.000 0.946 33 K CB 0.908 33.392 32.500 -0.027 0.000 1.000 33 K HN 0.160 nan 8.250 nan 0.000 0.468 34 V N 2.812 122.724 119.914 -0.003 0.000 2.521 34 V HA 0.349 4.486 4.120 0.029 0.000 0.286 34 V C 0.656 176.759 176.094 0.015 0.000 1.034 34 V CA -0.246 62.015 62.300 -0.066 0.000 1.045 34 V CB 0.301 32.015 31.823 -0.181 0.000 0.974 34 V HN 0.771 nan 8.190 nan 0.000 0.480 35 V N 2.263 122.183 119.914 0.010 0.000 3.113 35 V HA 1.034 5.171 4.120 0.029 0.000 0.316 35 V C -0.058 176.119 176.094 0.137 0.000 1.125 35 V CA -0.998 61.377 62.300 0.124 0.000 1.026 35 V CB 2.034 33.911 31.823 0.090 0.000 1.080 35 V HN 0.993 nan 8.190 nan 0.000 0.444 36 A N 2.594 125.545 122.820 0.217 0.000 2.287 36 A HA 0.868 5.205 4.320 0.029 0.000 0.317 36 A C -0.613 177.032 177.584 0.102 0.000 1.220 36 A CA -0.574 51.587 52.037 0.207 0.000 0.835 36 A CB 0.422 19.570 19.000 0.247 0.000 1.180 36 A HN 0.864 nan 8.150 nan 0.000 0.500 37 I N 2.878 123.490 120.570 0.070 0.000 2.390 37 I HA 0.245 4.433 4.170 0.029 0.000 0.283 37 I C 0.284 176.414 176.117 0.022 0.000 1.016 37 I CA -0.384 60.918 61.300 0.002 0.000 1.151 37 I CB 1.455 39.392 38.000 -0.105 0.000 1.293 37 I HN 0.620 nan 8.210 nan 0.000 0.458 38 K N 7.176 127.594 120.400 0.029 0.000 2.339 38 K HA 0.484 4.822 4.320 0.029 0.000 0.286 38 K C -0.845 175.749 176.600 -0.011 0.000 1.050 38 K CA -0.160 56.141 56.287 0.023 0.000 0.956 38 K CB 0.795 33.327 32.500 0.053 0.000 0.990 38 K HN 0.560 nan 8.250 nan 0.000 0.475 39 I N 6.303 126.857 120.570 -0.026 0.000 2.436 39 I HA 0.352 4.539 4.170 0.029 0.000 0.289 39 I C -0.545 175.590 176.117 0.030 0.000 1.010 39 I CA -0.788 60.462 61.300 -0.082 0.000 1.098 39 I CB 1.568 39.419 38.000 -0.247 0.000 1.266 39 I HN 0.479 nan 8.210 nan 0.000 0.434 40 I N 4.829 125.447 120.570 0.080 0.000 2.478 40 I HA 0.216 4.403 4.170 0.029 0.000 0.287 40 I C -0.820 175.366 176.117 0.115 0.000 1.042 40 I CA -0.577 60.776 61.300 0.088 0.000 1.067 40 I CB 2.068 40.116 38.000 0.080 0.000 1.233 40 I HN 0.465 nan 8.210 nan 0.000 0.431 41 D N 5.664 126.123 120.400 0.098 0.000 2.339 41 D HA 0.227 4.885 4.640 0.029 0.000 0.256 41 D C 0.785 177.133 176.300 0.081 0.000 1.214 41 D CA 0.009 54.068 54.000 0.099 0.000 0.877 41 D CB 1.057 41.908 40.800 0.086 0.000 1.111 41 D HN 0.447 nan 8.370 nan 0.000 0.478 42 L N 2.792 124.065 121.223 0.084 0.000 2.610 42 L HA 0.058 4.415 4.340 0.029 0.000 0.232 42 L C 0.683 177.586 176.870 0.055 0.000 1.149 42 L CA 0.416 55.297 54.840 0.069 0.000 0.872 42 L CB -0.305 41.797 42.059 0.071 0.000 0.992 42 L HN 0.460 nan 8.230 nan 0.000 0.447 43 E N 1.880 122.112 120.200 0.054 0.000 1.795 43 E HA 0.276 4.644 4.350 0.029 0.000 0.261 43 E C 0.798 177.423 176.600 0.040 0.000 1.238 43 E CA 0.473 56.900 56.400 0.045 0.000 1.001 43 E CB -0.140 29.587 29.700 0.044 0.000 1.065 43 E HN 0.332 nan 8.360 nan 0.000 0.418 48 E N 0.090 120.307 120.200 0.028 0.000 2.501 48 E HA 0.594 4.961 4.350 0.029 0.000 0.200 48 E C 1.702 178.318 176.600 0.027 0.000 1.016 48 E CA 0.317 56.733 56.400 0.027 0.000 0.921 48 E CB -0.751 28.965 29.700 0.027 0.000 1.034 48 E HN 0.712 nan 8.360 nan 0.000 0.468 49 I N 0.488 121.075 120.570 0.028 0.000 2.394 49 I HA -0.209 3.978 4.170 0.029 0.000 0.251 49 I C 2.216 178.347 176.117 0.023 0.000 1.136 49 I CA 1.388 62.705 61.300 0.029 0.000 1.425 49 I CB 0.042 38.059 38.000 0.030 0.000 1.079 49 I HN 0.288 nan 8.210 nan 0.000 0.425 50 E N 0.780 120.992 120.200 0.020 0.000 2.150 50 E HA -0.200 4.168 4.350 0.029 0.000 0.193 50 E C 1.366 177.974 176.600 0.013 0.000 0.985 50 E CA 1.098 57.507 56.400 0.015 0.000 0.814 50 E CB -0.025 29.684 29.700 0.014 0.000 0.752 50 E HN 0.436 nan 8.360 nan 0.000 0.466 51 D N -0.262 120.148 120.400 0.017 0.000 2.347 51 D HA 0.014 4.672 4.640 0.029 0.000 0.213 51 D C 1.609 177.918 176.300 0.015 0.000 0.985 51 D CA 0.470 54.479 54.000 0.015 0.000 0.879 51 D CB 0.198 41.009 40.800 0.018 0.000 0.919 51 D HN 0.235 nan 8.370 nan 0.000 0.526 52 I N 0.281 120.863 120.570 0.020 0.000 2.400 52 I HA -0.193 3.995 4.170 0.029 0.000 0.248 52 I C 2.419 178.544 176.117 0.014 0.000 1.109 52 I CA 0.566 61.881 61.300 0.025 0.000 1.425 52 I CB 0.046 38.069 38.000 0.037 0.000 1.094 52 I HN -0.148 nan 8.210 nan 0.000 0.425 53 Q N 1.115 120.921 119.800 0.009 0.000 2.061 53 Q HA -0.311 4.047 4.340 0.029 0.000 0.204 53 Q C 2.146 178.130 176.000 -0.027 0.000 0.984 53 Q CA 2.026 57.826 55.803 -0.005 0.000 0.846 53 Q CB -0.206 28.531 28.738 -0.002 0.000 0.902 53 Q HN 0.351 nan 8.270 nan 0.000 0.421 54 Q N 0.177 119.966 119.800 -0.018 0.000 2.170 54 Q HA -0.194 4.164 4.340 0.029 0.000 0.203 54 Q C 1.749 177.728 176.000 -0.036 0.000 0.976 54 Q CA 1.956 57.743 55.803 -0.026 0.000 0.858 54 Q CB -0.166 28.567 28.738 -0.008 0.000 0.907 54 Q HN 0.588 nan 8.270 nan 0.000 0.433 55 E N -0.187 120.001 120.200 -0.020 0.000 2.023 55 E HA -0.195 4.172 4.350 0.029 0.000 0.196 55 E C 1.849 178.384 176.600 -0.109 0.000 1.003 55 E CA 1.601 57.994 56.400 -0.011 0.000 0.809 55 E CB -0.454 29.260 29.700 0.023 0.000 0.755 55 E HN 0.535 nan 8.360 nan 0.000 0.449 56 I N 0.543 121.033 120.570 -0.133 0.000 2.315 56 I HA -0.193 3.995 4.170 0.029 0.000 0.248 56 I C 2.218 178.092 176.117 -0.405 0.000 1.117 56 I CA 2.059 63.176 61.300 -0.304 0.000 1.404 56 I CB -1.000 36.916 38.000 -0.140 0.000 1.071 56 I HN 0.264 nan 8.210 nan 0.000 0.419 57 T N 0.492 114.913 114.554 -0.222 0.000 2.788 57 T HA -0.096 4.271 4.350 0.029 0.000 0.268 57 T C 1.993 176.569 174.700 -0.207 0.000 1.044 57 T CA 1.826 63.814 62.100 -0.186 0.000 1.139 57 T CB -0.224 68.583 68.868 -0.101 0.000 0.867 57 T HN 0.266 nan 8.240 nan 0.000 0.454 58 V N 1.316 121.109 119.914 -0.202 0.000 2.255 58 V HA -0.049 4.089 4.120 0.029 0.000 0.243 58 V C 2.644 178.524 176.094 -0.357 0.000 1.038 58 V CA 1.559 63.727 62.300 -0.220 0.000 1.008 58 V CB -0.617 31.113 31.823 -0.155 0.000 0.645 58 V HN 0.459 nan 8.190 nan 0.000 0.449 59 L N 0.878 121.818 121.223 -0.472 0.000 2.021 59 L HA -0.274 4.083 4.340 0.029 0.000 0.215 59 L C 2.766 179.348 176.870 -0.480 0.000 1.074 59 L CA 2.221 56.736 54.840 -0.541 0.000 0.760 59 L CB -0.891 40.867 42.059 -0.503 0.000 0.889 59 L HN 0.587 nan 8.230 nan 0.000 0.433 60 S N -0.671 114.628 115.700 -0.669 0.000 2.383 60 S HA -0.289 4.199 4.470 0.029 0.000 0.229 60 S C 1.712 176.234 174.600 -0.129 0.000 1.030 60 S CA 1.326 59.305 58.200 -0.368 0.000 1.002 60 S CB -0.501 62.502 63.200 -0.329 0.000 0.829 60 S HN 0.545 nan 8.310 nan 0.000 0.467 61 Q N -0.205 119.503 119.800 -0.153 0.000 2.403 61 Q HA 0.242 4.599 4.340 0.029 0.000 0.203 61 Q C -0.283 175.704 176.000 -0.021 0.000 0.932 61 Q CA -0.145 55.616 55.803 -0.071 0.000 0.945 61 Q CB -0.034 28.658 28.738 -0.077 0.000 1.045 61 Q HN 0.500 nan 8.270 nan 0.000 0.511 62 C N 1.357 120.625 119.300 -0.053 0.000 2.330 62 C HA 0.355 4.832 4.460 0.029 0.000 0.344 62 C C -0.020 174.987 174.990 0.027 0.000 1.273 62 C CA -0.842 58.211 59.018 0.058 0.000 1.879 62 C CB 0.570 28.251 27.740 -0.098 0.000 2.376 62 C HN 0.267 nan 8.230 nan 0.000 0.534 63 D N 1.910 122.350 120.400 0.067 0.000 2.346 63 D HA 0.446 5.104 4.640 0.029 0.000 0.255 63 D C -0.820 175.194 176.300 -0.477 0.000 1.276 63 D CA 0.378 54.310 54.000 -0.112 0.000 0.941 63 D CB 0.895 41.701 40.800 0.010 0.000 1.199 63 D HN 0.548 nan 8.370 nan 0.000 0.537 64 S N 2.969 118.365 115.700 -0.507 0.000 2.535 64 S HA 0.497 4.984 4.470 0.029 0.000 0.272 64 S C -2.436 171.951 174.600 -0.355 0.000 1.149 64 S CA -1.100 56.752 58.200 -0.581 0.000 0.888 64 S CB 1.845 64.484 63.200 -0.935 0.000 1.110 64 S HN 0.158 nan 8.310 nan 0.000 0.463 65 P HA 0.101 nan 4.420 nan 0.000 0.242 65 P C -0.055 176.882 177.300 -0.604 0.000 1.197 65 P CA 0.571 63.368 63.100 -0.505 0.000 0.765 65 P CB -0.344 30.989 31.700 -0.612 0.000 0.936 66 Y N -1.420 118.828 120.300 -0.087 0.000 2.481 66 Y HA 0.234 4.801 4.550 0.027 0.000 0.247 66 Y C 0.935 176.844 175.900 0.016 0.000 1.151 66 Y CA -0.311 57.770 58.100 -0.031 0.000 1.238 66 Y CB 0.566 39.014 38.460 -0.020 0.000 1.179 66 Y HN -0.301 nan 8.280 nan 0.000 0.524 67 V N 0.709 120.671 119.914 0.079 0.000 2.588 67 V HA 0.246 4.383 4.120 0.029 0.000 0.304 67 V C 0.036 176.157 176.094 0.046 0.000 1.042 67 V CA -1.406 60.975 62.300 0.135 0.000 0.877 67 V CB 1.817 33.704 31.823 0.107 0.000 0.996 67 V HN 0.305 nan 8.190 nan 0.000 0.425 68 T N 2.619 117.243 114.554 0.117 0.000 2.792 68 T HA 0.146 4.513 4.350 0.029 0.000 0.286 68 T C 0.234 174.908 174.700 -0.043 0.000 0.970 68 T CA -0.456 61.676 62.100 0.053 0.000 1.187 68 T CB -0.047 68.890 68.868 0.115 0.000 0.915 68 T HN 0.529 nan 8.240 nan 0.000 0.529 69 K N 2.257 122.589 120.400 -0.113 0.000 2.285 69 K HA 0.103 4.441 4.320 0.029 0.000 0.255 69 K C -0.474 175.916 176.600 -0.350 0.000 1.000 69 K CA -0.174 55.960 56.287 -0.254 0.000 0.887 69 K CB 0.247 32.544 32.500 -0.339 0.000 0.997 69 K HN 0.835 nan 8.250 nan 0.000 0.510 70 Y N -0.126 119.831 120.300 -0.572 0.000 2.386 70 Y HA 0.189 4.759 4.550 0.033 0.000 0.334 70 Y C -0.436 175.196 175.900 -0.447 0.000 1.002 70 Y CA -0.583 57.241 58.100 -0.461 0.000 1.068 70 Y CB 0.966 39.286 38.460 -0.233 0.000 1.203 70 Y HN 0.560 nan 8.280 nan 0.000 0.443 71 Y N 3.456 123.425 120.300 -0.551 0.000 2.444 71 Y HA 0.586 5.154 4.550 0.031 0.000 0.252 71 Y C 1.156 176.734 175.900 -0.536 0.000 1.091 71 Y CA 0.031 57.916 58.100 -0.358 0.000 1.276 71 Y CB 1.437 39.856 38.460 -0.067 0.000 1.170 71 Y HN 0.853 nan 8.280 nan 0.000 0.517 72 G N -0.190 108.007 108.800 -1.004 0.000 2.339 72 G HA2 0.207 4.184 3.960 0.029 0.000 0.381 72 G HA3 0.207 4.184 3.960 0.029 0.000 0.381 72 G C -1.436 173.242 174.900 -0.369 0.000 1.400 72 G CA -0.984 43.663 45.100 -0.756 0.000 1.002 72 G HN -0.103 nan 8.290 nan 0.000 0.633 73 S N -0.498 115.044 115.700 -0.263 0.000 2.503 73 S HA 0.877 5.364 4.470 0.029 0.000 0.301 73 S C -1.210 173.159 174.600 -0.386 0.000 1.087 73 S CA -0.509 57.640 58.200 -0.085 0.000 1.042 73 S CB 1.564 64.831 63.200 0.110 0.000 1.043 73 S HN 0.565 nan 8.310 nan 0.000 0.489 74 Y N 0.538 120.934 120.300 0.160 0.000 2.634 74 Y HA 0.629 5.197 4.550 0.030 0.000 0.340 74 Y C -0.668 175.268 175.900 0.060 0.000 1.058 74 Y CA -1.284 56.863 58.100 0.079 0.000 1.081 74 Y CB 1.019 39.490 38.460 0.018 0.000 1.295 74 Y HN 0.327 nan 8.280 nan 0.000 0.487 75 L N 2.414 123.732 121.223 0.158 0.000 2.372 75 L HA 0.561 4.919 4.340 0.029 0.000 0.273 75 L C -0.674 176.188 176.870 -0.013 0.000 0.989 75 L CA -0.791 54.099 54.840 0.084 0.000 0.841 75 L CB 0.655 42.758 42.059 0.073 0.000 1.225 75 L HN 0.801 nan 8.230 nan 0.000 0.414 76 K N 2.726 123.095 120.400 -0.053 0.000 2.389 76 K HA 0.526 4.863 4.320 0.029 0.000 0.261 76 K C 0.495 177.114 176.600 0.030 0.000 1.014 76 K CA 0.224 56.461 56.287 -0.084 0.000 0.920 76 K CB 0.674 33.040 32.500 -0.224 0.000 1.149 76 K HN 0.790 nan 8.250 nan 0.000 0.444 77 D N 0.907 121.320 120.400 0.021 0.000 4.590 77 D HA -0.276 4.381 4.640 0.029 0.000 0.236 77 D C 1.255 177.592 176.300 0.060 0.000 0.534 77 D CA 3.708 57.732 54.000 0.039 0.000 1.368 77 D CB -0.939 39.887 40.800 0.043 0.000 0.860 77 D HN 0.536 nan 8.370 nan 0.000 0.382 78 T N -1.121 113.484 114.554 0.084 0.000 2.955 78 T HA 0.405 4.773 4.350 0.029 0.000 0.251 78 T C 0.437 175.218 174.700 0.134 0.000 1.002 78 T CA 0.656 62.812 62.100 0.093 0.000 0.970 78 T CB 0.317 69.233 68.868 0.079 0.000 1.091 78 T HN 0.582 nan 8.240 nan 0.000 0.495 79 K N 1.710 122.221 120.400 0.184 0.000 2.379 79 K HA 0.566 4.903 4.320 0.029 0.000 0.284 79 K C -0.452 176.373 176.600 0.374 0.000 1.044 79 K CA -0.325 56.134 56.287 0.287 0.000 0.974 79 K CB -0.345 32.402 32.500 0.411 0.000 0.962 79 K HN 0.286 nan 8.250 nan 0.000 0.474 80 L N 2.498 123.925 121.223 0.339 0.000 2.275 80 L HA 0.686 5.043 4.340 0.029 0.000 0.288 80 L C -1.398 175.758 176.870 0.476 0.000 1.046 80 L CA -0.391 54.661 54.840 0.354 0.000 0.805 80 L CB 0.956 43.139 42.059 0.207 0.000 1.193 80 L HN 0.735 nan 8.230 nan 0.000 0.426 81 W N 6.938 128.322 121.300 0.139 0.000 2.299 81 W HA 0.506 5.182 4.660 0.028 0.000 0.319 81 W C -0.643 175.960 176.519 0.140 0.000 1.008 81 W CA -0.800 56.629 57.345 0.140 0.000 1.384 81 W CB 0.682 30.237 29.460 0.159 0.000 1.220 81 W HN 0.268 nan 8.180 nan 0.000 0.402 82 I N 5.780 126.503 120.570 0.255 0.000 2.325 82 I HA 0.219 4.407 4.170 0.029 0.000 0.291 82 I C -0.000 176.194 176.117 0.129 0.000 1.019 82 I CA -0.612 60.813 61.300 0.209 0.000 1.302 82 I CB 0.589 38.710 38.000 0.201 0.000 1.401 82 I HN 0.034 nan 8.210 nan 0.000 0.485 83 I N 8.088 128.699 120.570 0.069 0.000 2.321 83 I HA 0.467 4.654 4.170 0.029 0.000 0.291 83 I C 0.032 176.196 176.117 0.078 0.000 0.998 83 I CA -0.325 60.967 61.300 -0.014 0.000 1.227 83 I CB 0.990 38.897 38.000 -0.156 0.000 1.368 83 I HN 0.645 nan 8.210 nan 0.000 0.466 84 M N 2.925 122.615 119.600 0.149 0.000 2.622 84 M HA 0.533 5.030 4.480 0.029 0.000 0.276 84 M C -0.344 176.105 176.300 0.247 0.000 1.265 84 M CA -0.958 54.399 55.300 0.095 0.000 0.850 84 M CB 2.403 35.046 32.600 0.071 0.000 1.720 84 M HN 0.432 nan 8.290 nan 0.000 0.465 85 E N 1.420 121.723 120.200 0.172 0.000 2.608 85 E HA -0.087 4.281 4.350 0.029 0.000 0.259 85 E C -1.754 174.985 176.600 0.233 0.000 0.951 85 E CA 0.249 56.814 56.400 0.275 0.000 0.945 85 E CB 0.465 30.239 29.700 0.123 0.000 0.916 85 E HN 0.546 nan 8.360 nan 0.000 0.477 86 Y N 5.026 125.405 120.300 0.131 0.000 2.304 86 Y HA 0.344 4.911 4.550 0.028 0.000 0.328 86 Y C -0.803 175.127 175.900 0.049 0.000 1.123 86 Y CA -0.534 57.612 58.100 0.077 0.000 1.218 86 Y CB 0.643 39.145 38.460 0.070 0.000 1.207 86 Y HN 0.462 nan 8.280 nan 0.000 0.495 87 L N 6.724 127.551 121.223 -0.660 0.000 2.401 87 L HA 0.339 4.696 4.340 0.029 0.000 0.263 87 L C 1.044 177.472 176.870 -0.738 0.000 1.004 87 L CA -0.340 54.196 54.840 -0.507 0.000 0.881 87 L CB 1.500 43.412 42.059 -0.246 0.000 1.219 87 L HN 1.015 nan 8.230 nan 0.000 0.441 88 G N 1.285 109.688 108.800 -0.661 0.000 2.509 88 G HA2 -0.122 3.856 3.960 0.029 0.000 0.218 88 G HA3 -0.122 3.856 3.960 0.029 0.000 0.218 88 G C 1.330 176.124 174.900 -0.178 0.000 1.124 88 G CA 0.812 45.673 45.100 -0.398 0.000 0.776 88 G HN 0.745 nan 8.290 nan 0.000 0.547 89 G N 0.032 108.726 108.800 -0.176 0.000 2.484 89 G HA2 0.356 4.333 3.960 0.029 0.000 0.218 89 G HA3 0.356 4.333 3.960 0.029 0.000 0.218 89 G C 1.197 175.999 174.900 -0.163 0.000 1.130 89 G CA 0.652 45.681 45.100 -0.119 0.000 0.784 89 G HN 1.264 nan 8.290 nan 0.000 0.543 90 G N -0.417 108.260 108.800 -0.204 0.000 2.598 90 G HA2 -0.043 3.934 3.960 0.029 0.000 0.244 90 G HA3 -0.043 3.934 3.960 0.029 0.000 0.244 90 G C 0.420 175.199 174.900 -0.202 0.000 1.302 90 G CA 0.518 45.496 45.100 -0.204 0.000 0.903 90 G HN 1.578 nan 8.290 nan 0.000 0.575 91 S N 0.279 115.852 115.700 -0.212 0.000 2.576 91 S HA 0.616 5.103 4.470 0.029 0.000 0.276 91 S C 1.737 176.208 174.600 -0.215 0.000 1.339 91 S CA 0.625 58.710 58.200 -0.193 0.000 1.039 91 S CB 1.492 64.586 63.200 -0.177 0.000 0.902 91 S HN 2.309 nan 8.310 nan 0.000 0.516 92 A N 2.894 125.614 122.820 -0.167 0.000 1.978 92 A HA -0.033 4.304 4.320 0.029 0.000 0.220 92 A C 1.980 179.471 177.584 -0.155 0.000 1.170 92 A CA 1.533 53.482 52.037 -0.147 0.000 0.636 92 A CB -0.913 18.022 19.000 -0.109 0.000 0.810 92 A HN 1.034 nan 8.150 nan 0.000 0.448 93 L N 0.112 121.244 121.223 -0.153 0.000 2.017 93 L HA -0.166 4.191 4.340 0.029 0.000 0.208 93 L C 1.657 178.428 176.870 -0.164 0.000 1.073 93 L CA 2.587 57.350 54.840 -0.128 0.000 0.745 93 L CB -0.616 41.378 42.059 -0.109 0.000 0.894 93 L HN 0.329 nan 8.230 nan 0.000 0.432 94 D N -0.258 120.000 120.400 -0.237 0.000 2.144 94 D HA -0.187 4.470 4.640 0.029 0.000 0.199 94 D C 2.287 178.308 176.300 -0.466 0.000 0.984 94 D CA 1.669 55.462 54.000 -0.344 0.000 0.834 94 D CB -0.284 40.205 40.800 -0.517 0.000 0.955 94 D HN 0.401 nan 8.370 nan 0.000 0.465 95 L N 0.382 121.339 121.223 -0.443 0.000 2.265 95 L HA -0.119 4.238 4.340 0.029 0.000 0.215 95 L C 2.412 179.189 176.870 -0.154 0.000 1.117 95 L CA 0.402 55.080 54.840 -0.271 0.000 0.782 95 L CB -0.320 41.622 42.059 -0.195 0.000 0.914 95 L HN 0.051 nan 8.230 nan 0.000 0.441 96 L N -0.962 120.164 121.223 -0.162 0.000 2.072 96 L HA -0.119 4.238 4.340 0.029 0.000 0.205 96 L C 2.528 179.278 176.870 -0.199 0.000 1.079 96 L CA 0.769 55.526 54.840 -0.138 0.000 0.752 96 L CB -0.627 41.371 42.059 -0.103 0.000 0.906 96 L HN 0.265 nan 8.230 nan 0.000 0.436 97 E N 0.472 120.515 120.200 -0.262 0.000 2.181 97 E HA -0.287 4.080 4.350 0.029 0.000 0.225 97 E C -0.074 176.103 176.600 -0.706 0.000 1.073 97 E CA 2.198 58.321 56.400 -0.461 0.000 0.916 97 E CB -1.813 27.522 29.700 -0.608 0.000 0.793 97 E HN 0.465 nan 8.360 nan 0.000 0.472 98 P HA -0.100 nan 4.420 nan 0.000 0.216 98 P C 0.480 177.587 177.300 -0.320 0.000 1.150 98 P CA 1.871 64.488 63.100 -0.806 0.000 0.843 98 P CB 0.052 31.512 31.700 -0.400 0.000 0.787 99 G N -2.907 105.766 108.800 -0.212 0.000 2.320 99 G HA2 0.283 4.261 3.960 0.029 0.000 0.297 99 G HA3 0.283 4.261 3.960 0.029 0.000 0.297 99 G C -3.301 171.555 174.900 -0.074 0.000 1.344 99 G CA -0.813 44.225 45.100 -0.104 0.000 0.851 99 G HN -0.278 nan 8.290 nan 0.000 0.567 100 P HA 0.477 nan 4.420 nan 0.000 0.272 100 P C -0.509 176.786 177.300 -0.009 0.000 1.223 100 P CA -0.284 62.807 63.100 -0.015 0.000 0.784 100 P CB 0.956 32.658 31.700 0.003 0.000 0.923 101 L N 2.332 123.559 121.223 0.007 0.000 2.439 101 L HA 0.289 4.646 4.340 0.029 0.000 0.259 101 L C 0.910 177.803 176.870 0.038 0.000 1.129 101 L CA 0.156 55.005 54.840 0.015 0.000 0.803 101 L CB 0.023 42.090 42.059 0.013 0.000 1.161 101 L HN 0.483 nan 8.230 nan 0.000 0.462 102 D N -1.327 119.093 120.400 0.033 0.000 2.387 102 D HA 0.178 4.836 4.640 0.029 0.000 0.255 102 D C 0.392 176.740 176.300 0.079 0.000 1.081 102 D CA -0.425 53.603 54.000 0.046 0.000 0.994 102 D CB 0.557 41.368 40.800 0.019 0.000 1.127 102 D HN 0.542 nan 8.370 nan 0.000 0.513 103 E N -0.637 119.630 120.200 0.112 0.000 2.268 103 E HA -0.116 4.251 4.350 0.029 0.000 0.195 103 E C 1.369 178.013 176.600 0.073 0.000 0.995 103 E CA 0.964 57.488 56.400 0.206 0.000 0.836 103 E CB -0.062 29.819 29.700 0.302 0.000 0.763 103 E HN 0.518 nan 8.360 nan 0.000 0.491 104 T N 1.121 115.676 114.554 0.001 0.000 2.770 104 T HA -0.144 4.224 4.350 0.029 0.000 0.263 104 T C 1.844 176.521 174.700 -0.039 0.000 1.039 104 T CA 0.978 63.043 62.100 -0.059 0.000 1.142 104 T CB -0.073 68.777 68.868 -0.031 0.000 0.868 104 T HN 0.173 nan 8.240 nan 0.000 0.435 105 Q N 0.193 119.994 119.800 0.002 0.000 2.096 105 Q HA -0.064 4.294 4.340 0.029 0.000 0.204 105 Q C 2.334 178.335 176.000 0.001 0.000 0.982 105 Q CA 1.337 57.145 55.803 0.008 0.000 0.850 105 Q CB -0.383 28.364 28.738 0.015 0.000 0.901 105 Q HN 0.520 nan 8.270 nan 0.000 0.422 106 I N 0.550 121.137 120.570 0.029 0.000 2.142 106 I HA -0.297 3.890 4.170 0.029 0.000 0.240 106 I C 2.474 178.600 176.117 0.014 0.000 1.078 106 I CA 1.100 62.429 61.300 0.048 0.000 1.343 106 I CB -0.469 37.609 38.000 0.130 0.000 1.046 106 I HN 0.160 nan 8.210 nan 0.000 0.405 107 A N 0.268 123.050 122.820 -0.064 0.000 1.908 107 A HA -0.229 4.109 4.320 0.029 0.000 0.218 107 A C 2.394 179.863 177.584 -0.192 0.000 1.181 107 A CA 2.621 54.468 52.037 -0.316 0.000 0.627 107 A CB -1.201 17.336 19.000 -0.771 0.000 0.818 107 A HN 0.420 nan 8.150 nan 0.000 0.445 108 T N 0.265 114.745 114.554 -0.122 0.000 2.708 108 T HA -0.094 4.274 4.350 0.029 0.000 0.266 108 T C 1.805 176.477 174.700 -0.046 0.000 1.037 108 T CA 1.574 63.633 62.100 -0.069 0.000 1.146 108 T CB -0.416 68.436 68.868 -0.026 0.000 0.865 108 T HN 0.423 nan 8.240 nan 0.000 0.435 109 I N 0.607 121.155 120.570 -0.037 0.000 2.286 109 I HA -0.118 4.070 4.170 0.029 0.000 0.248 109 I C 2.266 178.363 176.117 -0.034 0.000 1.115 109 I CA 1.078 62.360 61.300 -0.029 0.000 1.392 109 I CB -0.342 37.640 38.000 -0.030 0.000 1.065 109 I HN 0.190 nan 8.210 nan 0.000 0.418 110 L N 0.093 121.287 121.223 -0.049 0.000 2.056 110 L HA -0.190 4.168 4.340 0.029 0.000 0.207 110 L C 2.778 179.635 176.870 -0.022 0.000 1.078 110 L CA 1.166 55.984 54.840 -0.037 0.000 0.749 110 L CB -0.518 41.479 42.059 -0.104 0.000 0.901 110 L HN 0.204 nan 8.230 nan 0.000 0.433 111 R N 0.107 120.577 120.500 -0.050 0.000 2.103 111 R HA -0.198 4.160 4.340 0.029 0.000 0.242 111 R C 2.054 178.302 176.300 -0.087 0.000 1.142 111 R CA 1.575 57.645 56.100 -0.050 0.000 0.960 111 R CB 0.036 30.299 30.300 -0.061 0.000 0.858 111 R HN 0.328 nan 8.270 nan 0.000 0.439 112 E N 0.201 120.363 120.200 -0.064 0.000 2.216 112 E HA -0.103 4.265 4.350 0.029 0.000 0.192 112 E C 2.028 178.583 176.600 -0.075 0.000 0.988 112 E CA 0.784 57.146 56.400 -0.063 0.000 0.834 112 E CB -0.069 29.663 29.700 0.055 0.000 0.772 112 E HN 0.477 nan 8.360 nan 0.000 0.479 113 I N 0.716 121.258 120.570 -0.047 0.000 2.202 113 I HA -0.237 3.951 4.170 0.029 0.000 0.242 113 I C 2.419 178.496 176.117 -0.067 0.000 1.091 113 I CA 0.749 62.022 61.300 -0.044 0.000 1.368 113 I CB -0.315 37.666 38.000 -0.032 0.000 1.058 113 I HN 0.009 nan 8.210 nan 0.000 0.410 114 L N 0.662 121.858 121.223 -0.046 0.000 2.043 114 L HA -0.262 4.095 4.340 0.029 0.000 0.212 114 L C 2.612 179.408 176.870 -0.124 0.000 1.075 114 L CA 1.656 56.474 54.840 -0.037 0.000 0.752 114 L CB -0.541 41.538 42.059 0.032 0.000 0.891 114 L HN 0.184 nan 8.230 nan 0.000 0.432 115 K N -0.514 119.732 120.400 -0.255 0.000 2.097 115 K HA -0.118 4.219 4.320 0.029 0.000 0.206 115 K C 2.118 178.495 176.600 -0.371 0.000 1.049 115 K CA 1.265 57.271 56.287 -0.469 0.000 0.933 115 K CB -0.463 31.398 32.500 -1.064 0.000 0.717 115 K HN 0.443 nan 8.250 nan 0.000 0.442 116 G N 1.620 110.275 108.800 -0.242 0.000 2.414 116 G HA2 -0.211 3.767 3.960 0.029 0.000 0.215 116 G HA3 -0.211 3.767 3.960 0.029 0.000 0.215 116 G C 1.537 176.446 174.900 0.015 0.000 1.188 116 G CA 0.440 45.555 45.100 0.024 0.000 0.783 116 G HN 0.075 nan 8.290 nan 0.000 0.537 117 L N 0.535 121.688 121.223 -0.116 0.000 2.042 117 L HA -0.113 4.245 4.340 0.029 0.000 0.210 117 L C 2.573 179.161 176.870 -0.469 0.000 1.076 117 L CA 1.640 56.256 54.840 -0.374 0.000 0.749 117 L CB -0.496 41.367 42.059 -0.328 0.000 0.893 117 L HN 0.257 nan 8.230 nan 0.000 0.432 118 D N -0.702 119.588 120.400 -0.184 0.000 2.133 118 D HA -0.307 4.351 4.640 0.029 0.000 0.195 118 D C 2.076 178.382 176.300 0.010 0.000 0.997 118 D CA 1.498 55.463 54.000 -0.058 0.000 0.840 118 D CB -0.149 40.644 40.800 -0.011 0.000 0.947 118 D HN 0.347 nan 8.370 nan 0.000 0.452 119 Y N 0.532 120.804 120.300 -0.048 0.000 2.114 119 Y HA -0.170 4.396 4.550 0.027 0.000 0.284 119 Y C 2.127 178.042 175.900 0.025 0.000 1.143 119 Y CA 1.644 59.756 58.100 0.020 0.000 1.135 119 Y CB -0.300 38.205 38.460 0.075 0.000 0.980 119 Y HN 0.012 nan 8.280 nan 0.000 0.499 120 L N -0.576 120.659 121.223 0.021 0.000 2.012 120 L HA -0.326 4.032 4.340 0.029 0.000 0.210 120 L C 2.399 179.295 176.870 0.043 0.000 1.073 120 L CA 2.113 56.962 54.840 0.014 0.000 0.748 120 L CB -0.891 41.258 42.059 0.150 0.000 0.891 120 L HN 0.423 nan 8.230 nan 0.000 0.431 121 H N -1.189 117.886 119.070 0.009 0.000 2.423 121 H HA -0.104 4.468 4.556 0.027 0.000 0.297 121 H C 2.523 177.825 175.328 -0.043 0.000 1.075 121 H CA 0.991 57.039 56.048 0.000 0.000 1.342 121 H CB 0.085 29.864 29.762 0.028 0.000 1.395 121 H HN 0.429 nan 8.280 nan 0.000 0.530 122 S N 0.756 116.472 115.700 0.027 0.000 2.428 122 S HA -0.093 4.394 4.470 0.029 0.000 0.230 122 S C 1.543 176.072 174.600 -0.118 0.000 1.014 122 S CA 0.754 58.928 58.200 -0.043 0.000 0.957 122 S CB 0.135 63.305 63.200 -0.051 0.000 0.784 122 S HN 0.316 nan 8.310 nan 0.000 0.499 123 E N 0.993 121.063 120.200 -0.217 0.000 2.445 123 E HA 0.197 4.565 4.350 0.029 0.000 0.189 123 E C -0.171 176.369 176.600 -0.099 0.000 1.069 123 E CA 0.008 56.270 56.400 -0.229 0.000 0.871 123 E CB -0.100 29.346 29.700 -0.425 0.000 0.991 123 E HN 0.477 nan 8.360 nan 0.000 0.481 124 K N 0.175 120.551 120.400 -0.040 0.000 3.281 124 K HA -0.180 4.157 4.320 0.029 0.000 0.295 124 K C -0.505 176.107 176.600 0.020 0.000 1.233 124 K CA 0.726 57.008 56.287 -0.008 0.000 0.866 124 K CB -1.218 31.267 32.500 -0.025 0.000 1.265 124 K HN 0.084 nan 8.250 nan 0.000 0.482 125 K N 0.062 120.502 120.400 0.066 0.000 2.244 125 K HA 0.706 5.043 4.320 0.029 0.000 0.260 125 K C -0.004 176.741 176.600 0.241 0.000 0.951 125 K CA -0.041 56.315 56.287 0.115 0.000 0.826 125 K CB 1.632 34.190 32.500 0.098 0.000 1.108 125 K HN 0.102 nan 8.250 nan 0.000 0.433 126 I N 2.702 123.391 120.570 0.197 0.000 2.354 126 I HA 0.162 4.350 4.170 0.029 0.000 0.292 126 I C 1.171 177.437 176.117 0.247 0.000 0.989 126 I CA -0.511 60.935 61.300 0.243 0.000 1.188 126 I CB 0.749 38.843 38.000 0.156 0.000 1.342 126 I HN 0.902 nan 8.210 nan 0.000 0.457 127 H N 3.937 123.121 119.070 0.191 0.000 2.389 127 H HA -0.051 4.526 4.556 0.036 0.000 0.299 127 H C 1.337 176.665 175.328 -0.000 0.000 1.081 127 H CA 1.973 58.057 56.048 0.061 0.000 1.345 127 H CB 0.285 30.026 29.762 -0.035 0.000 1.393 127 H HN 0.804 nan 8.280 nan 0.000 0.520 128 R N -0.034 120.596 120.500 0.215 0.000 3.953 128 R HA -0.187 4.170 4.340 0.029 0.000 0.340 128 R C -0.756 175.597 176.300 0.088 0.000 1.195 128 R CA 1.056 57.214 56.100 0.098 0.000 0.929 128 R CB -1.573 28.761 30.300 0.055 0.000 1.402 128 R HN 0.342 nan 8.270 nan 0.000 0.540 129 D N 0.109 120.651 120.400 0.236 0.000 3.449 129 D HA 0.135 4.792 4.640 0.029 0.000 0.262 129 D C -0.812 175.419 176.300 -0.116 0.000 1.343 129 D CA -0.299 53.752 54.000 0.085 0.000 0.787 129 D CB 0.274 41.105 40.800 0.052 0.000 1.412 129 D HN 0.025 nan 8.370 nan 0.000 0.652 130 I N 2.047 122.511 120.570 -0.178 0.000 2.291 130 I HA 0.193 4.380 4.170 0.029 0.000 0.292 130 I C 0.511 176.437 176.117 -0.319 0.000 1.064 130 I CA -0.341 60.773 61.300 -0.310 0.000 1.269 130 I CB -0.112 37.773 38.000 -0.192 0.000 1.418 130 I HN 0.060 nan 8.210 nan 0.000 0.485 131 K N 2.647 122.727 120.400 -0.533 0.000 2.444 131 K HA 0.764 5.102 4.320 0.029 0.000 0.252 131 K C 0.635 176.991 176.600 -0.407 0.000 0.993 131 K CA -0.281 55.528 56.287 -0.798 0.000 0.847 131 K CB 1.418 32.936 32.500 -1.636 0.000 1.340 131 K HN 0.413 nan 8.250 nan 0.000 0.446 132 A N 0.269 122.950 122.820 -0.233 0.000 2.076 132 A HA 0.017 4.354 4.320 0.029 0.000 0.220 132 A C 2.280 179.751 177.584 -0.190 0.000 1.160 132 A CA 2.228 54.177 52.037 -0.146 0.000 0.653 132 A CB -1.371 17.595 19.000 -0.058 0.000 0.801 132 A HN 1.350 nan 8.150 nan 0.000 0.455 133 A N 0.238 122.904 122.820 -0.255 0.000 1.902 133 A HA -0.157 4.181 4.320 0.029 0.000 0.217 133 A C 1.685 179.145 177.584 -0.207 0.000 1.181 133 A CA 1.632 53.534 52.037 -0.225 0.000 0.623 133 A CB -0.443 18.404 19.000 -0.255 0.000 0.818 133 A HN 0.505 nan 8.150 nan 0.000 0.443 134 N N -0.300 118.253 118.700 -0.246 0.000 2.383 134 N HA 0.100 4.858 4.740 0.029 0.000 0.192 134 N C -0.447 174.956 175.510 -0.179 0.000 1.141 134 N CA 0.231 53.159 53.050 -0.202 0.000 0.851 134 N CB 0.384 38.735 38.487 -0.226 0.000 0.976 134 N HN 0.198 nan 8.380 nan 0.000 0.465 135 V N 2.362 122.173 119.914 -0.172 0.000 2.364 135 V HA 0.335 4.472 4.120 0.029 0.000 0.272 135 V C 0.153 176.180 176.094 -0.111 0.000 1.036 135 V CA -0.503 61.720 62.300 -0.128 0.000 0.880 135 V CB 1.142 32.893 31.823 -0.120 0.000 0.991 135 V HN 0.006 nan 8.190 nan 0.000 0.460 136 L N 5.700 126.872 121.223 -0.085 0.000 2.334 136 L HA 0.653 5.011 4.340 0.029 0.000 0.273 136 L C -0.896 175.924 176.870 -0.084 0.000 1.013 136 L CA -0.839 53.942 54.840 -0.100 0.000 0.816 136 L CB 1.987 43.985 42.059 -0.102 0.000 1.278 136 L HN 0.368 nan 8.230 nan 0.000 0.431 137 L N 1.376 122.535 121.223 -0.107 0.000 2.341 137 L HA 0.404 4.761 4.340 0.029 0.000 0.278 137 L C 0.319 177.122 176.870 -0.111 0.000 1.005 137 L CA 0.062 54.851 54.840 -0.086 0.000 0.818 137 L CB 2.013 44.024 42.059 -0.079 0.000 1.259 137 L HN 0.698 nan 8.230 nan 0.000 0.418 138 S N 1.523 117.175 115.700 -0.079 0.000 2.585 138 S HA 0.127 4.614 4.470 0.029 0.000 0.273 138 S C 1.150 175.670 174.600 -0.134 0.000 1.339 138 S CA 0.016 58.156 58.200 -0.100 0.000 1.028 138 S CB 0.609 63.797 63.200 -0.021 0.000 0.906 138 S HN 0.778 nan 8.310 nan 0.000 0.528 139 E N 1.498 121.562 120.200 -0.228 0.000 2.208 139 E HA -0.328 4.040 4.350 0.029 0.000 0.202 139 E C 1.021 177.471 176.600 -0.249 0.000 1.014 139 E CA 2.188 58.432 56.400 -0.260 0.000 0.819 139 E CB -0.908 28.606 29.700 -0.310 0.000 0.735 139 E HN 0.985 nan 8.360 nan 0.000 0.469 140 H N -0.464 118.614 119.070 0.014 0.000 2.539 140 H HA 0.286 4.860 4.556 0.029 0.000 0.267 140 H C 1.258 176.584 175.328 -0.003 0.000 0.982 140 H CA 0.261 56.314 56.048 0.008 0.000 1.146 140 H CB 0.955 30.718 29.762 0.001 0.000 1.382 140 H HN 0.445 nan 8.280 nan 0.000 0.577 141 G N 0.634 109.467 108.800 0.054 0.000 2.184 141 G HA2 -0.255 3.722 3.960 0.029 0.000 0.206 141 G HA3 -0.255 3.722 3.960 0.029 0.000 0.206 141 G C -0.195 174.719 174.900 0.024 0.000 0.995 141 G CA -0.368 44.750 45.100 0.030 0.000 0.651 141 G HN 0.418 nan 8.290 nan 0.000 0.511 142 E N 0.192 120.412 120.200 0.034 0.000 2.414 142 E HA 0.404 4.772 4.350 0.029 0.000 0.263 142 E C 0.227 176.838 176.600 0.017 0.000 1.000 142 E CA 0.087 56.503 56.400 0.026 0.000 0.914 142 E CB 1.521 31.230 29.700 0.016 0.000 0.948 142 E HN 0.198 nan 8.360 nan 0.000 0.444 143 V N 3.916 123.858 119.914 0.047 0.000 2.347 143 V HA 0.320 4.457 4.120 0.029 0.000 0.280 143 V C -0.206 175.936 176.094 0.081 0.000 1.021 143 V CA -0.662 61.663 62.300 0.042 0.000 0.847 143 V CB 0.930 32.775 31.823 0.037 0.000 0.990 143 V HN 0.575 nan 8.190 nan 0.000 0.444 144 K N 4.247 124.673 120.400 0.043 0.000 2.375 144 K HA 0.717 5.054 4.320 0.029 0.000 0.249 144 K C -1.041 175.593 176.600 0.056 0.000 0.942 144 K CA -0.563 55.768 56.287 0.073 0.000 0.806 144 K CB 2.430 34.961 32.500 0.051 0.000 1.227 144 K HN 0.497 nan 8.250 nan 0.000 0.430 145 L N 1.861 123.150 121.223 0.110 0.000 2.350 145 L HA 0.697 5.055 4.340 0.029 0.000 0.275 145 L C 0.081 177.050 176.870 0.164 0.000 1.099 145 L CA -0.575 54.309 54.840 0.072 0.000 0.808 145 L CB 1.233 43.349 42.059 0.095 0.000 1.149 145 L HN 0.742 nan 8.230 nan 0.000 0.442 146 A N 1.260 124.102 122.820 0.037 0.000 2.483 146 A HA 0.585 4.923 4.320 0.029 0.000 0.286 146 A C -0.778 176.758 177.584 -0.080 0.000 1.207 146 A CA -0.398 51.687 52.037 0.080 0.000 0.764 146 A CB 1.269 20.291 19.000 0.035 0.000 1.341 146 A HN 0.748 nan 8.150 nan 0.000 0.428 147 D N -1.515 118.887 120.400 0.004 0.000 3.620 147 D HA -0.146 4.512 4.640 0.029 0.000 0.237 147 D C -0.842 175.276 176.300 -0.303 0.000 1.111 147 D CA 0.676 54.637 54.000 -0.065 0.000 1.070 147 D CB -1.152 39.602 40.800 -0.077 0.000 0.891 147 D HN 0.421 nan 8.370 nan 0.000 0.412 148 F N 0.553 120.418 119.950 -0.141 0.000 2.713 148 F HA 0.352 4.891 4.527 0.020 0.000 0.294 148 F C 2.224 177.923 175.800 -0.169 0.000 1.152 148 F CA 0.154 58.004 58.000 -0.250 0.000 1.385 148 F CB 0.494 39.379 39.000 -0.193 0.000 0.981 148 F HN 0.363 nan 8.300 nan 0.000 0.514 149 G N 0.329 109.110 108.800 -0.032 0.000 2.450 149 G HA2 -0.198 3.779 3.960 0.029 0.000 0.220 149 G HA3 -0.198 3.779 3.960 0.029 0.000 0.220 149 G C 1.448 176.334 174.900 -0.023 0.000 1.130 149 G CA 1.608 46.699 45.100 -0.014 0.000 0.760 149 G HN 0.386 nan 8.290 nan 0.000 0.557 150 V N -3.174 116.703 119.914 -0.062 0.000 3.380 150 V HA 0.748 4.885 4.120 0.029 0.000 0.307 150 V C 1.059 177.134 176.094 -0.032 0.000 1.434 150 V CA -0.219 62.058 62.300 -0.038 0.000 1.075 150 V CB -0.277 31.522 31.823 -0.040 0.000 0.954 150 V HN 0.407 nan 8.190 nan 0.000 0.444 151 A N 1.144 123.930 122.820 -0.057 0.000 2.567 151 A HA 0.552 4.890 4.320 0.029 0.000 0.240 151 A C 0.785 178.394 177.584 0.042 0.000 1.053 151 A CA 0.954 52.990 52.037 -0.002 0.000 0.755 151 A CB -0.445 18.620 19.000 0.108 0.000 0.978 151 A HN 1.098 nan 8.150 nan 0.000 0.507 152 G N 0.590 109.431 108.800 0.068 0.000 2.417 152 G HA2 0.525 4.502 3.960 0.029 0.000 0.334 152 G HA3 0.525 4.502 3.960 0.029 0.000 0.334 152 G C -0.666 174.259 174.900 0.042 0.000 1.150 152 G CA -0.451 44.683 45.100 0.055 0.000 0.923 152 G HN 0.825 nan 8.290 nan 0.000 0.485 153 Q N 0.784 120.590 119.800 0.009 0.000 2.341 153 Q HA 0.501 4.859 4.340 0.029 0.000 0.268 153 Q C -0.717 175.269 176.000 -0.024 0.000 1.013 153 Q CA -0.438 55.363 55.803 -0.004 0.000 0.798 153 Q CB 1.167 29.897 28.738 -0.014 0.000 1.253 153 Q HN 0.428 nan 8.270 nan 0.000 0.457 154 L N 3.421 124.630 121.223 -0.023 0.000 2.326 154 L HA 0.599 4.957 4.340 0.029 0.000 0.278 154 L C 0.444 177.294 176.870 -0.034 0.000 1.092 154 L CA -0.482 54.334 54.840 -0.039 0.000 0.810 154 L CB 1.178 43.213 42.059 -0.040 0.000 1.153 154 L HN 0.799 nan 8.230 nan 0.000 0.439 155 T N -3.131 111.400 114.554 -0.038 0.000 2.883 155 T HA 0.261 4.628 4.350 0.029 0.000 0.284 155 T C 0.475 175.156 174.700 -0.032 0.000 1.041 155 T CA -0.804 61.276 62.100 -0.032 0.000 1.007 155 T CB 1.651 70.501 68.868 -0.030 0.000 1.220 155 T HN 0.397 nan 8.240 nan 0.000 0.552 156 D N 0.699 121.083 120.400 -0.027 0.000 2.263 156 D HA -0.054 4.603 4.640 0.029 0.000 0.208 156 D C 2.191 178.476 176.300 -0.027 0.000 0.971 156 D CA 1.894 55.879 54.000 -0.025 0.000 0.867 156 D CB -0.242 40.546 40.800 -0.020 0.000 0.929 156 D HN 0.806 nan 8.370 nan 0.000 0.492 157 T N -2.311 112.226 114.554 -0.028 0.000 2.818 157 T HA 0.006 4.373 4.350 0.029 0.000 0.246 157 T C 1.479 176.156 174.700 -0.039 0.000 1.036 157 T CA 0.952 63.034 62.100 -0.031 0.000 1.160 157 T CB -0.683 68.169 68.868 -0.027 0.000 0.869 157 T HN 0.053 nan 8.240 nan 0.000 0.419 158 Q N 1.152 120.925 119.800 -0.045 0.000 2.613 158 Q HA 0.691 5.049 4.340 0.029 0.000 0.228 158 Q C 1.468 177.427 176.000 -0.068 0.000 1.318 158 Q CA 0.444 56.211 55.803 -0.060 0.000 0.907 158 Q CB -1.587 27.113 28.738 -0.063 0.000 1.593 158 Q HN 0.971 nan 8.270 nan 0.000 0.559 159 I N -0.061 120.470 120.570 -0.066 0.000 2.614 159 I HA 0.161 4.348 4.170 0.029 0.000 0.258 159 I C 1.032 177.095 176.117 -0.091 0.000 1.189 159 I CA 1.641 62.902 61.300 -0.066 0.000 1.462 159 I CB -0.387 37.580 38.000 -0.055 0.000 1.092 159 I HN 0.610 nan 8.210 nan 0.000 0.442 160 K N -0.396 119.930 120.400 -0.124 0.000 2.512 160 K HA 0.724 5.061 4.320 0.029 0.000 0.263 160 K C -0.848 175.581 176.600 -0.286 0.000 0.966 160 K CA -0.898 55.271 56.287 -0.195 0.000 0.851 160 K CB 2.116 34.514 32.500 -0.170 0.000 1.395 160 K HN 0.251 nan 8.250 nan 0.000 0.440 161 R N 0.973 121.146 120.500 -0.545 0.000 2.856 161 R HA 0.495 4.853 4.340 0.029 0.000 0.258 161 R C -0.404 175.404 176.300 -0.820 0.000 1.066 161 R CA -0.980 54.734 56.100 -0.644 0.000 1.045 161 R CB 0.781 30.669 30.300 -0.686 0.000 1.178 161 R HN 0.630 nan 8.270 nan 0.000 0.499 165 V N 5.154 124.864 119.914 -0.340 0.000 3.120 165 V HA 1.010 5.147 4.120 0.029 0.000 0.303 165 V C -0.204 175.700 176.094 -0.318 0.000 1.238 165 V CA 0.332 62.476 62.300 -0.260 0.000 1.008 165 V CB 1.785 33.581 31.823 -0.044 0.000 1.064 165 V HN 1.629 nan 8.190 nan 0.000 0.434 166 G N 2.855 111.525 108.800 -0.218 0.000 2.316 166 G HA2 0.186 4.164 3.960 0.029 0.000 0.349 166 G HA3 0.186 4.164 3.960 0.029 0.000 0.349 166 G C -0.657 174.176 174.900 -0.112 0.000 1.274 166 G CA -0.144 44.867 45.100 -0.149 0.000 1.018 166 G HN 1.047 nan 8.290 nan 0.000 0.486 167 T N 2.366 116.912 114.554 -0.013 0.000 2.758 167 T HA 0.560 4.927 4.350 0.029 0.000 0.285 167 T C -1.466 173.328 174.700 0.156 0.000 0.981 167 T CA -0.836 61.321 62.100 0.095 0.000 0.965 167 T CB 2.055 71.018 68.868 0.158 0.000 0.927 167 T HN 0.279 nan 8.240 nan 0.000 0.448 168 P HA -0.178 nan 4.420 nan 0.000 0.217 168 P C 1.145 178.344 177.300 -0.168 0.000 1.162 168 P CA 1.485 64.453 63.100 -0.220 0.000 0.901 168 P CB -0.112 31.314 31.700 -0.457 0.000 0.793 169 F N -2.884 117.087 119.950 0.035 0.000 2.250 169 F HA -0.121 4.425 4.527 0.032 0.000 0.301 169 F C 1.994 177.611 175.800 -0.305 0.000 1.077 169 F CA 0.669 58.481 58.000 -0.312 0.000 1.348 169 F CB -0.832 37.615 39.000 -0.922 0.000 1.040 169 F HN 0.061 nan 8.300 nan 0.000 0.509 170 W N -0.382 121.034 121.300 0.193 0.000 3.239 170 W HA 0.320 4.998 4.660 0.030 0.000 0.368 170 W C 0.123 176.740 176.519 0.163 0.000 1.154 170 W CA -0.279 57.163 57.345 0.161 0.000 1.860 170 W CB -0.358 29.152 29.460 0.084 0.000 1.094 170 W HN -0.068 nan 8.180 nan 0.000 0.643 171 M N 0.480 120.224 119.600 0.240 0.000 2.249 171 M HA 0.423 4.920 4.480 0.029 0.000 0.351 171 M C 0.510 176.714 176.300 -0.159 0.000 1.180 171 M CA -0.143 55.162 55.300 0.009 0.000 1.127 171 M CB 1.355 33.862 32.600 -0.154 0.000 1.546 171 M HN -0.225 nan 8.290 nan 0.000 0.461 172 A N 3.988 126.564 122.820 -0.408 0.000 2.316 172 A HA 0.468 4.805 4.320 0.029 0.000 0.284 172 A C -2.070 175.082 177.584 -0.720 0.000 1.115 172 A CA -1.533 49.951 52.037 -0.922 0.000 0.812 172 A CB -0.031 18.625 19.000 -0.574 0.000 1.064 172 A HN 0.590 nan 8.150 nan 0.000 0.489 173 P HA -0.232 nan 4.420 nan 0.000 0.215 173 P C 1.373 178.492 177.300 -0.301 0.000 1.157 173 P CA 1.778 64.588 63.100 -0.482 0.000 0.874 173 P CB 0.117 31.533 31.700 -0.474 0.000 0.790 174 E N 0.221 120.243 120.200 -0.297 0.000 2.153 174 E HA -0.132 4.236 4.350 0.029 0.000 0.194 174 E C 1.936 178.468 176.600 -0.114 0.000 0.988 174 E CA 1.735 58.046 56.400 -0.148 0.000 0.811 174 E CB -1.369 28.277 29.700 -0.090 0.000 0.746 174 E HN 0.288 nan 8.360 nan 0.000 0.466 175 V N -0.506 119.228 119.914 -0.301 0.000 2.535 175 V HA -0.053 4.085 4.120 0.029 0.000 0.246 175 V C 2.473 178.465 176.094 -0.170 0.000 1.045 175 V CA 0.667 62.717 62.300 -0.417 0.000 1.058 175 V CB -0.536 30.728 31.823 -0.933 0.000 0.689 175 V HN 0.110 nan 8.190 nan 0.000 0.461 176 I N 0.346 120.819 120.570 -0.162 0.000 2.163 176 I HA -0.204 3.984 4.170 0.029 0.000 0.243 176 I C 2.598 178.818 176.117 0.171 0.000 1.085 176 I CA 1.991 63.328 61.300 0.061 0.000 1.347 176 I CB -0.454 37.544 38.000 -0.002 0.000 1.044 176 I HN 0.217 nan 8.210 nan 0.000 0.408 177 K N 0.971 121.399 120.400 0.047 0.000 2.569 177 K HA -0.039 4.299 4.320 0.029 0.000 0.193 177 K C 0.155 176.799 176.600 0.073 0.000 1.026 177 K CA 0.213 56.529 56.287 0.048 0.000 1.093 177 K CB 0.158 32.659 32.500 0.001 0.000 0.849 177 K HN 0.323 nan 8.250 nan 0.000 0.509 178 Q N -0.966 118.913 119.800 0.131 0.000 2.439 178 Q HA -0.171 4.187 4.340 0.029 0.000 0.247 178 Q C -0.404 175.671 176.000 0.124 0.000 0.899 178 Q CA 0.792 56.688 55.803 0.155 0.000 1.201 178 Q CB -2.361 26.443 28.738 0.109 0.000 1.608 178 Q HN 0.166 nan 8.270 nan 0.000 0.563 179 S N 0.331 116.096 115.700 0.109 0.000 2.579 179 S HA 0.412 4.899 4.470 0.029 0.000 0.275 179 S C 0.617 175.286 174.600 0.115 0.000 1.345 179 S CA 0.082 58.328 58.200 0.077 0.000 1.031 179 S CB 1.072 64.296 63.200 0.039 0.000 0.892 179 S HN 0.471 nan 8.310 nan 0.000 0.529 180 A N 2.314 125.149 122.820 0.025 0.000 2.515 180 A HA 0.418 4.756 4.320 0.029 0.000 0.263 180 A C -0.250 177.333 177.584 -0.002 0.000 1.096 180 A CA -0.068 51.938 52.037 -0.051 0.000 0.769 180 A CB -0.857 18.102 19.000 -0.069 0.000 1.040 180 A HN 0.751 nan 8.150 nan 0.000 0.505 181 Y N 0.788 121.058 120.300 -0.050 0.000 2.602 181 Y HA 0.786 5.347 4.550 0.019 0.000 0.342 181 Y C -0.290 175.573 175.900 -0.061 0.000 1.029 181 Y CA -1.187 56.875 58.100 -0.062 0.000 1.080 181 Y CB 1.407 39.825 38.460 -0.069 0.000 1.284 181 Y HN 0.637 nan 8.280 nan 0.000 0.485 182 D N -0.904 119.577 120.400 0.134 0.000 2.961 182 D HA 0.248 4.905 4.640 0.029 0.000 0.257 182 D C 0.905 177.227 176.300 0.035 0.000 1.211 182 D CA -0.096 53.922 54.000 0.031 0.000 1.066 182 D CB -0.029 40.747 40.800 -0.041 0.000 1.291 182 D HN 0.493 nan 8.370 nan 0.000 0.629 183 S N -0.914 114.711 115.700 -0.126 0.000 2.399 183 S HA -0.172 4.315 4.470 0.029 0.000 0.231 183 S C 1.562 175.981 174.600 -0.302 0.000 1.022 183 S CA 0.571 58.533 58.200 -0.396 0.000 0.983 183 S CB -0.521 62.201 63.200 -0.797 0.000 0.803 183 S HN 0.298 nan 8.310 nan 0.000 0.480 184 K N 2.113 122.434 120.400 -0.131 0.000 2.228 184 K HA -0.018 4.319 4.320 0.029 0.000 0.205 184 K C 2.345 178.965 176.600 0.034 0.000 1.045 184 K CA 1.288 57.558 56.287 -0.029 0.000 0.931 184 K CB -1.240 31.257 32.500 -0.005 0.000 0.727 184 K HN 0.565 nan 8.250 nan 0.000 0.458 185 A N 1.998 124.829 122.820 0.018 0.000 1.892 185 A HA -0.226 4.111 4.320 0.029 0.000 0.218 185 A C 1.828 179.470 177.584 0.096 0.000 1.188 185 A CA 2.083 54.124 52.037 0.007 0.000 0.631 185 A CB -0.457 18.475 19.000 -0.114 0.000 0.822 185 A HN 0.225 nan 8.150 nan 0.000 0.447 186 D N -0.140 120.319 120.400 0.098 0.000 2.178 186 D HA -0.123 4.534 4.640 0.029 0.000 0.201 186 D C 1.841 178.246 176.300 0.176 0.000 0.980 186 D CA 0.877 54.982 54.000 0.174 0.000 0.842 186 D CB -0.219 40.777 40.800 0.328 0.000 0.948 186 D HN 0.361 nan 8.370 nan 0.000 0.472 187 I N 0.269 120.933 120.570 0.156 0.000 2.226 187 I HA -0.223 3.964 4.170 0.029 0.000 0.245 187 I C 2.404 178.578 176.117 0.095 0.000 1.100 187 I CA 0.723 62.086 61.300 0.105 0.000 1.374 187 I CB -1.270 36.772 38.000 0.070 0.000 1.057 187 I HN 0.284 nan 8.210 nan 0.000 0.413 188 W N 2.322 123.610 121.300 -0.020 0.000 2.333 188 W HA -0.240 4.437 4.660 0.028 0.000 0.316 188 W C 2.573 179.096 176.519 0.007 0.000 1.215 188 W CA 2.049 59.380 57.345 -0.024 0.000 1.278 188 W CB -0.458 28.982 29.460 -0.033 0.000 1.154 188 W HN 0.112 nan 8.180 nan 0.000 0.486 189 S N 1.368 117.254 115.700 0.309 0.000 2.370 189 S HA -0.252 4.235 4.470 0.029 0.000 0.226 189 S C 1.739 176.416 174.600 0.127 0.000 1.033 189 S CA 1.619 59.974 58.200 0.259 0.000 1.011 189 S CB -0.944 62.391 63.200 0.225 0.000 0.852 189 S HN 0.276 nan 8.310 nan 0.000 0.457 190 L N 1.993 123.260 121.223 0.074 0.000 2.191 190 L HA 0.020 4.378 4.340 0.029 0.000 0.212 190 L C 2.141 179.028 176.870 0.028 0.000 1.103 190 L CA 1.680 56.554 54.840 0.057 0.000 0.769 190 L CB -1.053 41.045 42.059 0.066 0.000 0.908 190 L HN 0.309 nan 8.230 nan 0.000 0.438 191 G N -0.429 108.307 108.800 -0.107 0.000 2.403 191 G HA2 -0.144 3.834 3.960 0.029 0.000 0.216 191 G HA3 -0.144 3.834 3.960 0.029 0.000 0.216 191 G C 1.461 176.220 174.900 -0.235 0.000 1.154 191 G CA 0.758 45.730 45.100 -0.213 0.000 0.784 191 G HN 0.350 nan 8.290 nan 0.000 0.538 192 I N 1.504 121.922 120.570 -0.254 0.000 2.353 192 I HA -0.086 4.101 4.170 0.029 0.000 0.248 192 I C 2.789 178.890 176.117 -0.027 0.000 1.119 192 I CA 1.294 62.472 61.300 -0.204 0.000 1.417 192 I CB -1.558 36.330 38.000 -0.186 0.000 1.078 192 I HN 0.084 nan 8.210 nan 0.000 0.421 193 T N 1.591 116.224 114.554 0.130 0.000 2.788 193 T HA -0.087 4.281 4.350 0.029 0.000 0.268 193 T C 2.125 176.849 174.700 0.040 0.000 1.044 193 T CA 1.420 63.616 62.100 0.160 0.000 1.139 193 T CB -0.242 68.694 68.868 0.114 0.000 0.867 193 T HN 0.447 nan 8.240 nan 0.000 0.454 194 A N 1.337 124.165 122.820 0.013 0.000 1.883 194 A HA -0.062 4.276 4.320 0.029 0.000 0.217 194 A C 2.272 179.776 177.584 -0.134 0.000 1.186 194 A CA 1.315 53.331 52.037 -0.036 0.000 0.624 194 A CB -0.789 18.253 19.000 0.071 0.000 0.822 194 A HN 0.522 nan 8.150 nan 0.000 0.444 195 I N -0.822 119.650 120.570 -0.164 0.000 2.113 195 I HA -0.288 3.899 4.170 0.029 0.000 0.238 195 I C 2.546 178.553 176.117 -0.183 0.000 1.070 195 I CA 1.861 63.020 61.300 -0.235 0.000 1.332 195 I CB -0.563 37.281 38.000 -0.259 0.000 1.044 195 I HN 0.566 nan 8.210 nan 0.000 0.402 196 E N 1.543 121.680 120.200 -0.106 0.000 2.082 196 E HA -0.286 4.081 4.350 0.029 0.000 0.215 196 E C 2.318 178.890 176.600 -0.047 0.000 1.048 196 E CA 2.028 58.407 56.400 -0.035 0.000 0.869 196 E CB -0.241 29.539 29.700 0.133 0.000 0.773 196 E HN 0.400 nan 8.360 nan 0.000 0.466 197 L N 0.066 121.264 121.223 -0.042 0.000 2.043 197 L HA -0.249 4.109 4.340 0.029 0.000 0.212 197 L C 2.693 179.528 176.870 -0.057 0.000 1.075 197 L CA 1.357 56.169 54.840 -0.047 0.000 0.752 197 L CB -0.575 41.459 42.059 -0.043 0.000 0.891 197 L HN 0.307 nan 8.230 nan 0.000 0.432 198 A N -1.088 121.660 122.820 -0.118 0.000 2.014 198 A HA -0.089 4.248 4.320 0.029 0.000 0.218 198 A C 2.318 179.869 177.584 -0.055 0.000 1.163 198 A CA 1.135 53.088 52.037 -0.140 0.000 0.652 198 A CB -0.124 18.593 19.000 -0.472 0.000 0.808 198 A HN 0.286 nan 8.150 nan 0.000 0.449 199 R N -2.974 117.470 120.500 -0.092 0.000 2.453 199 R HA 0.199 4.556 4.340 0.029 0.000 0.233 199 R C 1.248 177.521 176.300 -0.046 0.000 0.895 199 R CA 0.908 56.979 56.100 -0.048 0.000 1.028 199 R CB 0.467 30.699 30.300 -0.114 0.000 1.255 199 R HN 0.752 nan 8.270 nan 0.000 0.571 200 G N 2.152 110.918 108.800 -0.055 0.000 2.176 200 G HA2 -0.273 3.704 3.960 0.029 0.000 0.253 200 G HA3 -0.273 3.704 3.960 0.029 0.000 0.253 200 G C -0.198 174.668 174.900 -0.056 0.000 0.979 200 G CA 0.606 45.675 45.100 -0.052 0.000 0.641 200 G HN 0.436 nan 8.290 nan 0.000 0.530 201 E N -0.353 119.796 120.200 -0.086 0.000 2.363 201 E HA 0.561 4.929 4.350 0.029 0.000 0.281 201 E C -3.327 173.144 176.600 -0.215 0.000 0.953 201 E CA -2.282 54.037 56.400 -0.136 0.000 0.778 201 E CB 2.647 32.253 29.700 -0.156 0.000 1.220 201 E HN 0.156 nan 8.360 nan 0.000 0.431 202 P HA 0.293 nan 4.420 nan 0.000 0.276 202 P C -2.555 174.469 177.300 -0.460 0.000 1.244 202 P CA -1.800 61.008 63.100 -0.486 0.000 0.801 202 P CB -0.111 31.006 31.700 -0.971 0.000 1.006 203 P HA 0.036 nan 4.420 nan 0.000 0.265 203 P C -0.320 176.773 177.300 -0.346 0.000 1.193 203 P CA 0.675 63.527 63.100 -0.415 0.000 0.765 203 P CB -0.309 31.118 31.700 -0.455 0.000 0.823 204 H N -0.518 118.458 119.070 -0.157 0.000 3.636 204 H HA -0.179 4.394 4.556 0.029 0.000 0.179 204 H C 1.372 176.604 175.328 -0.160 0.000 0.968 204 H CA 0.839 56.841 56.048 -0.076 0.000 1.220 204 H CB -2.082 27.712 29.762 0.053 0.000 1.023 204 H HN 0.493 nan 8.280 nan 0.000 0.366 205 S N -0.224 115.238 115.700 -0.396 0.000 2.462 205 S HA -0.195 4.292 4.470 0.029 0.000 0.243 205 S C 2.009 176.426 174.600 -0.305 0.000 1.003 205 S CA 1.462 59.200 58.200 -0.770 0.000 0.970 205 S CB -0.255 62.511 63.200 -0.724 0.000 0.762 205 S HN 0.761 nan 8.310 nan 0.000 0.510 206 E N 1.375 121.509 120.200 -0.110 0.000 2.285 206 E HA 0.347 4.715 4.350 0.029 0.000 0.194 206 E C 0.914 177.557 176.600 0.072 0.000 0.997 206 E CA 0.626 57.018 56.400 -0.014 0.000 0.845 206 E CB -0.542 29.154 29.700 -0.005 0.000 0.782 206 E HN 0.755 nan 8.360 nan 0.000 0.491 207 L N -0.168 121.135 121.223 0.134 0.000 2.439 207 L HA 0.436 4.793 4.340 0.029 0.000 0.259 207 L C 0.526 177.549 176.870 0.256 0.000 1.129 207 L CA -1.135 53.813 54.840 0.180 0.000 0.803 207 L CB 1.114 43.257 42.059 0.141 0.000 1.161 207 L HN 0.336 nan 8.230 nan 0.000 0.462 208 H N 1.506 120.647 119.070 0.119 0.000 2.803 208 H HA 0.090 4.664 4.556 0.030 0.000 0.330 208 H C -1.826 173.516 175.328 0.022 0.000 1.057 208 H CA -1.033 55.073 56.048 0.097 0.000 1.458 208 H CB 1.209 31.012 29.762 0.068 0.000 1.470 208 H HN 0.240 nan 8.280 nan 0.000 0.560 209 P HA -0.254 nan 4.420 nan 0.000 0.218 209 P C 1.475 178.695 177.300 -0.134 0.000 1.146 209 P CA 1.499 64.366 63.100 -0.387 0.000 0.820 209 P CB 0.066 31.503 31.700 -0.438 0.000 0.778 210 M N -0.363 119.316 119.600 0.132 0.000 2.099 210 M HA -0.164 4.334 4.480 0.029 0.000 0.262 210 M C 2.339 178.736 176.300 0.160 0.000 1.067 210 M CA 2.017 57.428 55.300 0.184 0.000 1.124 210 M CB -0.432 32.331 32.600 0.271 0.000 1.353 210 M HN -0.301 nan 8.290 nan 0.000 0.410 211 K N -0.409 120.089 120.400 0.164 0.000 2.074 211 K HA -0.127 4.211 4.320 0.029 0.000 0.209 211 K C 1.700 177.981 176.600 -0.532 0.000 1.048 211 K CA 1.898 58.199 56.287 0.023 0.000 0.926 211 K CB -1.354 31.176 32.500 0.050 0.000 0.713 211 K HN 0.493 nan 8.250 nan 0.000 0.444 212 V N 1.253 120.964 119.914 -0.338 0.000 2.392 212 V HA -0.163 3.974 4.120 0.029 0.000 0.249 212 V C 2.303 178.191 176.094 -0.345 0.000 1.059 212 V CA 2.105 64.150 62.300 -0.425 0.000 1.051 212 V CB -0.464 31.168 31.823 -0.318 0.000 0.658 212 V HN 0.436 nan 8.190 nan 0.000 0.455 213 L N -0.466 120.653 121.223 -0.173 0.000 2.465 213 L HA -0.092 4.266 4.340 0.029 0.000 0.224 213 L C 2.113 179.001 176.870 0.030 0.000 1.145 213 L CA 1.183 56.003 54.840 -0.033 0.000 0.834 213 L CB -0.455 41.654 42.059 0.083 0.000 0.944 213 L HN 0.606 nan 8.230 nan 0.000 0.451 214 F N -2.714 117.206 119.950 -0.050 0.000 2.694 214 F HA 0.217 4.761 4.527 0.027 0.000 0.292 214 F C 1.692 177.457 175.800 -0.058 0.000 1.121 214 F CA 0.036 58.009 58.000 -0.045 0.000 1.352 214 F CB -0.447 38.532 39.000 -0.036 0.000 1.107 214 F HN -0.206 nan 8.300 nan 0.000 0.597 215 L N 0.529 121.320 121.223 -0.720 0.000 2.131 215 L HA -0.088 4.269 4.340 0.029 0.000 0.206 215 L C 2.499 179.243 176.870 -0.209 0.000 1.087 215 L CA 0.434 54.947 54.840 -0.545 0.000 0.767 215 L CB -0.494 41.051 42.059 -0.856 0.000 0.917 215 L HN 0.129 nan 8.230 nan 0.000 0.441 216 I N 0.527 120.991 120.570 -0.176 0.000 2.076 216 I HA -0.197 3.991 4.170 0.029 0.000 0.237 216 I C 0.008 176.103 176.117 -0.037 0.000 1.059 216 I CA 1.957 63.240 61.300 -0.028 0.000 1.317 216 I CB -2.791 35.180 38.000 -0.049 0.000 1.037 216 I HN 0.181 nan 8.210 nan 0.000 0.398 217 P HA -0.143 nan 4.420 nan 0.000 0.216 217 P C 1.842 179.147 177.300 0.007 0.000 1.153 217 P CA 1.522 64.595 63.100 -0.045 0.000 0.848 217 P CB -0.067 31.620 31.700 -0.021 0.000 0.787 218 K N -0.709 119.719 120.400 0.047 0.000 2.007 218 K HA -0.053 4.284 4.320 0.029 0.000 0.206 218 K C 0.662 177.302 176.600 0.068 0.000 1.047 218 K CA 0.903 57.236 56.287 0.076 0.000 0.937 218 K CB -0.314 32.274 32.500 0.147 0.000 0.718 218 K HN 0.081 nan 8.250 nan 0.000 0.438 219 N N 1.557 120.298 118.700 0.068 0.000 2.326 219 N HA -0.017 4.740 4.740 0.029 0.000 0.239 219 N C 0.001 175.568 175.510 0.096 0.000 1.301 219 N CA -0.025 53.076 53.050 0.085 0.000 0.909 219 N CB 0.128 38.679 38.487 0.107 0.000 1.156 219 N HN 0.158 nan 8.380 nan 0.000 0.462 220 N N 0.352 119.111 118.700 0.097 0.000 2.408 220 N HA 0.322 5.080 4.740 0.029 0.000 0.260 220 N C -2.280 173.323 175.510 0.155 0.000 1.242 220 N CA -0.859 52.258 53.050 0.112 0.000 0.959 220 N CB -0.072 38.462 38.487 0.079 0.000 1.201 220 N HN 0.250 nan 8.380 nan 0.000 0.511 221 P HA 0.186 nan 4.420 nan 0.000 0.268 221 P C -2.340 174.979 177.300 0.032 0.000 1.208 221 P CA -0.557 62.667 63.100 0.207 0.000 0.777 221 P CB -0.331 31.438 31.700 0.115 0.000 0.875 222 P HA 0.131 nan 4.420 nan 0.000 0.269 222 P C -0.348 176.851 177.300 -0.169 0.000 1.215 222 P CA 0.061 63.078 63.100 -0.138 0.000 0.780 222 P CB 0.261 31.832 31.700 -0.216 0.000 0.898 223 T N -1.032 113.432 114.554 -0.150 0.000 2.930 223 T HA 0.513 4.881 4.350 0.029 0.000 0.290 223 T C -0.646 173.954 174.700 -0.167 0.000 1.052 223 T CA -0.939 61.074 62.100 -0.146 0.000 1.017 223 T CB 0.848 69.660 68.868 -0.094 0.000 1.137 223 T HN 0.159 nan 8.240 nan 0.000 0.511 224 L N 2.318 123.436 121.223 -0.175 0.000 2.302 224 L HA 0.454 4.812 4.340 0.029 0.000 0.285 224 L C -0.299 176.507 176.870 -0.106 0.000 1.090 224 L CA -0.199 54.510 54.840 -0.218 0.000 0.866 224 L CB -0.449 41.411 42.059 -0.331 0.000 1.244 224 L HN 0.610 nan 8.230 nan 0.000 0.435 225 E N 3.246 123.413 120.200 -0.055 0.000 2.242 225 E HA 0.790 5.157 4.350 0.029 0.000 0.275 225 E C 0.324 177.029 176.600 0.176 0.000 1.002 225 E CA 0.144 56.565 56.400 0.035 0.000 0.841 225 E CB 1.740 31.439 29.700 -0.003 0.000 1.109 225 E HN 0.813 nan 8.360 nan 0.000 0.394 226 G N 2.307 111.209 108.800 0.169 0.000 2.316 226 G HA2 -0.199 3.778 3.960 0.029 0.000 0.349 226 G HA3 -0.199 3.778 3.960 0.029 0.000 0.349 226 G C -0.391 174.484 174.900 -0.042 0.000 1.274 226 G CA -0.791 44.381 45.100 0.120 0.000 1.018 226 G HN 0.428 nan 8.290 nan 0.000 0.486 227 N N 0.665 119.110 118.700 -0.425 0.000 2.802 227 N HA 0.303 5.060 4.740 0.029 0.000 0.288 227 N C -0.882 174.327 175.510 -0.501 0.000 1.268 227 N CA 0.152 52.972 53.050 -0.384 0.000 1.035 227 N CB -0.427 37.876 38.487 -0.307 0.000 1.353 227 N HN 0.379 nan 8.380 nan 0.000 0.522 228 Y N -0.283 119.986 120.300 -0.051 0.000 2.361 228 Y HA 0.222 4.790 4.550 0.030 0.000 0.332 228 Y C 1.163 177.032 175.900 -0.052 0.000 1.101 228 Y CA -1.108 56.953 58.100 -0.064 0.000 1.137 228 Y CB 0.916 39.307 38.460 -0.114 0.000 1.207 228 Y HN 0.031 nan 8.280 nan 0.000 0.463 229 S N 0.659 116.423 115.700 0.107 0.000 2.568 229 S HA -0.006 4.482 4.470 0.029 0.000 0.282 229 S C 1.405 176.041 174.600 0.060 0.000 1.338 229 S CA -0.407 57.842 58.200 0.082 0.000 1.045 229 S CB 1.449 64.726 63.200 0.128 0.000 0.873 229 S HN 0.676 nan 8.310 nan 0.000 0.516 230 K N 3.187 123.622 120.400 0.057 0.000 2.052 230 K HA -0.112 4.226 4.320 0.029 0.000 0.215 230 K C -1.010 175.630 176.600 0.067 0.000 1.053 230 K CA 2.295 58.612 56.287 0.050 0.000 0.934 230 K CB -2.201 30.327 32.500 0.047 0.000 0.717 230 K HN 0.803 nan 8.250 nan 0.000 0.450 231 P HA -0.119 nan 4.420 nan 0.000 0.215 231 P C 1.514 178.898 177.300 0.141 0.000 1.153 231 P CA 1.084 64.330 63.100 0.244 0.000 0.853 231 P CB -0.173 31.734 31.700 0.344 0.000 0.788 232 L N 0.374 121.443 121.223 -0.256 0.000 1.989 232 L HA -0.188 4.170 4.340 0.029 0.000 0.211 232 L C 2.035 178.675 176.870 -0.384 0.000 1.071 232 L CA 2.066 56.342 54.840 -0.940 0.000 0.749 232 L CB -1.390 40.007 42.059 -1.104 0.000 0.890 232 L HN -0.180 nan 8.230 nan 0.000 0.431 233 K N -0.521 119.762 120.400 -0.194 0.000 2.074 233 K HA -0.218 4.119 4.320 0.029 0.000 0.209 233 K C 2.007 178.570 176.600 -0.062 0.000 1.048 233 K CA 2.077 58.295 56.287 -0.116 0.000 0.926 233 K CB -0.211 32.263 32.500 -0.045 0.000 0.713 233 K HN 0.527 nan 8.250 nan 0.000 0.444 234 E N -0.181 120.027 120.200 0.014 0.000 2.107 234 E HA -0.162 4.206 4.350 0.029 0.000 0.191 234 E C 1.824 178.465 176.600 0.068 0.000 0.982 234 E CA 0.704 57.148 56.400 0.073 0.000 0.809 234 E CB -0.121 29.674 29.700 0.159 0.000 0.756 234 E HN 0.257 nan 8.360 nan 0.000 0.459 235 F N 1.404 121.260 119.950 -0.157 0.000 2.095 235 F HA -0.272 4.272 4.527 0.028 0.000 0.298 235 F C 2.132 177.749 175.800 -0.304 0.000 1.104 235 F CA 1.234 58.965 58.000 -0.448 0.000 1.232 235 F CB -0.177 38.513 39.000 -0.517 0.000 0.987 235 F HN -0.208 nan 8.300 nan 0.000 0.475 236 V N 0.749 120.662 119.914 -0.002 0.000 2.237 236 V HA -0.338 3.799 4.120 0.029 0.000 0.245 236 V C 2.411 178.375 176.094 -0.216 0.000 1.046 236 V CA 2.356 64.578 62.300 -0.131 0.000 1.007 236 V CB -0.844 30.883 31.823 -0.161 0.000 0.638 236 V HN 0.469 nan 8.190 nan 0.000 0.445 237 E N 0.039 120.148 120.200 -0.151 0.000 2.147 237 E HA -0.303 4.064 4.350 0.029 0.000 0.199 237 E C 2.155 178.681 176.600 -0.123 0.000 1.005 237 E CA 1.717 58.045 56.400 -0.120 0.000 0.810 237 E CB -0.185 29.477 29.700 -0.064 0.000 0.736 237 E HN 0.585 nan 8.360 nan 0.000 0.460 238 A N 0.250 122.979 122.820 -0.151 0.000 1.872 238 A HA -0.153 4.184 4.320 0.029 0.000 0.214 238 A C 2.498 179.968 177.584 -0.190 0.000 1.187 238 A CA 1.258 53.207 52.037 -0.147 0.000 0.614 238 A CB -0.818 18.088 19.000 -0.157 0.000 0.826 238 A HN 0.505 nan 8.150 nan 0.000 0.442 239 C N -0.551 118.549 119.300 -0.333 0.000 2.453 239 C HA 0.077 4.554 4.460 0.029 0.000 0.277 239 C C 1.346 176.203 174.990 -0.222 0.000 1.262 239 C CA 0.108 58.947 59.018 -0.299 0.000 1.718 239 C CB -1.255 26.239 27.740 -0.410 0.000 2.031 239 C HN 0.491 nan 8.230 nan 0.000 0.480 240 L N 2.621 123.636 121.223 -0.345 0.000 2.395 240 L HA 0.233 4.590 4.340 0.029 0.000 0.268 240 L C -0.010 176.823 176.870 -0.061 0.000 1.223 240 L CA 0.271 54.799 54.840 -0.521 0.000 1.093 240 L CB -0.936 40.682 42.059 -0.735 0.000 1.349 240 L HN 0.451 nan 8.230 nan 0.000 0.427 241 N N 1.795 120.635 118.700 0.233 0.000 2.284 241 N HA 0.196 4.954 4.740 0.029 0.000 0.300 241 N C 0.549 176.308 175.510 0.416 0.000 1.047 241 N CA -0.552 52.672 53.050 0.289 0.000 0.821 241 N CB 1.952 40.566 38.487 0.211 0.000 1.337 241 N HN 0.203 nan 8.380 nan 0.000 0.482 242 K N 0.775 121.351 120.400 0.293 0.000 2.211 242 K HA -0.101 4.236 4.320 0.029 0.000 0.203 242 K C 0.079 176.712 176.600 0.055 0.000 1.050 242 K CA 0.911 57.278 56.287 0.133 0.000 0.945 242 K CB -0.045 32.512 32.500 0.095 0.000 0.732 242 K HN 0.542 nan 8.250 nan 0.000 0.451 243 E N 1.800 122.064 120.200 0.106 0.000 2.001 243 E HA 0.099 4.466 4.350 0.029 0.000 0.279 243 E C -2.028 174.561 176.600 -0.018 0.000 1.045 243 E CA -2.752 53.652 56.400 0.007 0.000 0.833 243 E CB 1.183 30.871 29.700 -0.020 0.000 1.077 243 E HN -0.179 nan 8.360 nan 0.000 0.397 244 P HA -0.310 nan 4.420 nan 0.000 0.219 244 P C 1.070 178.339 177.300 -0.052 0.000 1.161 244 P CA 2.226 65.308 63.100 -0.029 0.000 0.909 244 P CB -0.089 31.579 31.700 -0.053 0.000 0.793 245 S N -2.022 113.570 115.700 -0.180 0.000 2.469 245 S HA -0.079 4.409 4.470 0.029 0.000 0.238 245 S C 1.682 176.222 174.600 -0.101 0.000 0.998 245 S CA 0.796 58.870 58.200 -0.211 0.000 0.957 245 S CB -1.589 61.396 63.200 -0.360 0.000 0.764 245 S HN 0.175 nan 8.310 nan 0.000 0.514 246 F N 1.395 121.359 119.950 0.023 0.000 2.727 246 F HA 0.330 4.875 4.527 0.030 0.000 0.302 246 F C 1.242 177.053 175.800 0.018 0.000 1.097 246 F CA -0.922 57.090 58.000 0.021 0.000 1.330 246 F CB 0.285 39.299 39.000 0.023 0.000 1.084 246 F HN -0.063 nan 8.300 nan 0.000 0.578 247 R N 1.533 122.140 120.500 0.178 0.000 2.539 247 R HA 0.223 4.580 4.340 0.029 0.000 0.275 247 R C -2.508 173.832 176.300 0.067 0.000 1.077 247 R CA -1.679 54.478 56.100 0.095 0.000 1.097 247 R CB -0.219 30.133 30.300 0.087 0.000 1.018 247 R HN -0.137 nan 8.270 nan 0.000 0.483 248 P HA 0.061 nan 4.420 nan 0.000 0.278 248 P C -0.403 176.914 177.300 0.028 0.000 1.258 248 P CA -0.586 62.530 63.100 0.028 0.000 0.811 248 P CB 0.634 32.338 31.700 0.007 0.000 1.063 249 T N -2.844 111.738 114.554 0.047 0.000 2.882 249 T HA 0.420 4.787 4.350 0.029 0.000 0.287 249 T C 1.426 176.170 174.700 0.074 0.000 1.014 249 T CA -0.022 62.121 62.100 0.071 0.000 1.049 249 T CB 0.461 69.374 68.868 0.074 0.000 1.001 249 T HN 0.367 nan 8.240 nan 0.000 0.525 250 A N 1.555 124.443 122.820 0.114 0.000 1.903 250 A HA -0.154 4.184 4.320 0.029 0.000 0.219 250 A C 2.359 179.979 177.584 0.060 0.000 1.191 250 A CA 2.180 54.265 52.037 0.080 0.000 0.638 250 A CB -1.082 17.954 19.000 0.059 0.000 0.823 250 A HN 0.990 nan 8.150 nan 0.000 0.451 251 K N -0.419 120.017 120.400 0.060 0.000 2.044 251 K HA -0.225 4.113 4.320 0.029 0.000 0.210 251 K C 2.008 178.644 176.600 0.059 0.000 1.049 251 K CA 1.891 58.207 56.287 0.050 0.000 0.927 251 K CB -0.231 32.299 32.500 0.049 0.000 0.713 251 K HN 0.678 nan 8.250 nan 0.000 0.443 252 E N 0.412 120.650 120.200 0.064 0.000 2.077 252 E HA -0.188 4.180 4.350 0.029 0.000 0.193 252 E C 2.106 178.768 176.600 0.102 0.000 0.989 252 E CA 1.097 57.540 56.400 0.072 0.000 0.800 252 E CB -0.096 29.642 29.700 0.063 0.000 0.746 252 E HN 0.313 nan 8.360 nan 0.000 0.452 253 L N 0.769 122.047 121.223 0.092 0.000 2.362 253 L HA -0.131 4.226 4.340 0.029 0.000 0.219 253 L C 2.306 179.311 176.870 0.224 0.000 1.134 253 L CA 0.366 55.286 54.840 0.134 0.000 0.807 253 L CB -0.135 41.929 42.059 0.009 0.000 0.927 253 L HN 0.134 nan 8.230 nan 0.000 0.447 254 L N -0.454 120.852 121.223 0.139 0.000 2.201 254 L HA -0.161 4.196 4.340 0.029 0.000 0.212 254 L C 2.007 178.943 176.870 0.110 0.000 1.105 254 L CA 1.162 56.066 54.840 0.106 0.000 0.775 254 L CB -0.172 41.914 42.059 0.044 0.000 0.913 254 L HN 0.211 nan 8.230 nan 0.000 0.440 255 K N -1.669 118.803 120.400 0.120 0.000 2.372 255 K HA 0.061 4.398 4.320 0.029 0.000 0.200 255 K C 0.400 177.079 176.600 0.131 0.000 1.022 255 K CA -0.203 56.142 56.287 0.097 0.000 1.125 255 K CB 0.072 32.609 32.500 0.063 0.000 0.855 255 K HN 0.238 nan 8.250 nan 0.000 0.524 256 H N 2.222 121.362 119.070 0.115 0.000 2.852 256 H HA -0.023 4.551 4.556 0.030 0.000 0.362 256 H C 1.092 176.509 175.328 0.148 0.000 1.122 256 H CA 1.099 57.241 56.048 0.157 0.000 1.419 256 H CB 1.256 31.184 29.762 0.276 0.000 1.401 256 H HN -0.057 nan 8.280 nan 0.000 0.609 257 K N 3.152 123.449 120.400 -0.172 0.000 2.032 257 K HA -0.195 4.142 4.320 0.029 0.000 0.209 257 K C 2.061 178.781 176.600 0.201 0.000 1.048 257 K CA 1.661 57.944 56.287 -0.005 0.000 0.927 257 K CB -0.291 32.148 32.500 -0.101 0.000 0.712 257 K HN 0.513 nan 8.250 nan 0.000 0.441 258 F N 1.664 121.816 119.950 0.337 0.000 2.095 258 F HA -0.231 4.313 4.527 0.028 0.000 0.298 258 F C 1.770 177.608 175.800 0.064 0.000 1.104 258 F CA 1.299 59.407 58.000 0.181 0.000 1.232 258 F CB -0.275 38.810 39.000 0.142 0.000 0.987 258 F HN 0.001 nan 8.300 nan 0.000 0.475 259 I N 0.693 121.242 120.570 -0.034 0.000 2.118 259 I HA -0.333 3.854 4.170 0.029 0.000 0.241 259 I C 2.568 178.578 176.117 -0.179 0.000 1.070 259 I CA 1.649 62.832 61.300 -0.195 0.000 1.327 259 I CB -1.532 36.490 38.000 0.038 0.000 1.034 259 I HN 0.272 nan 8.210 nan 0.000 0.405 260 L N -0.322 120.872 121.223 -0.050 0.000 2.217 260 L HA -0.171 4.187 4.340 0.029 0.000 0.211 260 L C 2.753 179.583 176.870 -0.067 0.000 1.107 260 L CA 0.766 55.581 54.840 -0.042 0.000 0.783 260 L CB -0.505 41.555 42.059 0.001 0.000 0.919 260 L HN 0.105 nan 8.230 nan 0.000 0.442 261 R N -0.894 119.553 120.500 -0.088 0.000 2.223 261 R HA 0.121 4.478 4.340 0.029 0.000 0.198 261 R C 1.561 177.788 176.300 -0.121 0.000 0.984 261 R CA 0.491 56.547 56.100 -0.074 0.000 1.018 261 R CB -0.502 29.781 30.300 -0.028 0.000 0.945 261 R HN 0.578 nan 8.270 nan 0.000 0.479 262 N N -0.247 118.306 118.700 -0.245 0.000 2.460 262 N HA 0.217 4.975 4.740 0.029 0.000 0.193 262 N C 0.341 175.717 175.510 -0.223 0.000 1.080 262 N CA 0.425 53.309 53.050 -0.275 0.000 0.869 262 N CB 0.427 38.611 38.487 -0.505 0.000 1.201 262 N HN 0.257 nan 8.380 nan 0.000 0.457 263 A N 2.503 125.181 122.820 -0.238 0.000 2.451 263 A HA 0.277 4.615 4.320 0.029 0.000 0.266 263 A C 0.393 177.943 177.584 -0.056 0.000 1.119 263 A CA 0.168 52.116 52.037 -0.147 0.000 0.786 263 A CB 0.346 19.255 19.000 -0.150 0.000 1.061 263 A HN -0.004 nan 8.150 nan 0.000 0.503 264 K N 2.016 122.418 120.400 0.004 0.000 2.307 264 K HA 0.399 4.736 4.320 0.029 0.000 0.239 264 K C -0.479 176.133 176.600 0.019 0.000 1.083 264 K CA -1.041 55.290 56.287 0.074 0.000 0.913 264 K CB 0.446 33.089 32.500 0.237 0.000 1.322 264 K HN 0.610 nan 8.250 nan 0.000 0.514 265 K N 1.507 121.855 120.400 -0.087 0.000 2.550 265 K HA -0.068 4.270 4.320 0.029 0.000 0.280 265 K C 1.016 177.473 176.600 -0.238 0.000 0.987 265 K CA 0.574 56.684 56.287 -0.295 0.000 1.048 265 K CB 0.139 32.234 32.500 -0.674 0.000 0.879 265 K HN 0.678 nan 8.250 nan 0.000 0.491 266 T N -1.894 112.578 114.554 -0.137 0.000 3.163 266 T HA -0.109 4.258 4.350 0.029 0.000 0.260 266 T C 1.578 176.241 174.700 -0.062 0.000 1.156 266 T CA 0.918 62.984 62.100 -0.058 0.000 1.072 266 T CB -0.156 68.706 68.868 -0.011 0.000 0.937 266 T HN 0.530 nan 8.240 nan 0.000 0.528 267 S N 0.385 115.986 115.700 -0.164 0.000 2.436 267 S HA 0.005 4.493 4.470 0.029 0.000 0.228 267 S C 1.566 176.167 174.600 0.001 0.000 1.014 267 S CA -0.179 57.959 58.200 -0.103 0.000 0.950 267 S CB -1.084 62.018 63.200 -0.164 0.000 0.784 267 S HN 0.708 nan 8.310 nan 0.000 0.504 268 Y N 1.500 121.810 120.300 0.016 0.000 2.680 268 Y HA 0.225 4.792 4.550 0.029 0.000 0.303 268 Y C 1.608 177.514 175.900 0.010 0.000 1.166 268 Y CA -0.117 57.989 58.100 0.011 0.000 1.344 268 Y CB -0.401 38.060 38.460 0.001 0.000 1.002 268 Y HN 0.279 nan 8.280 nan 0.000 0.537 269 L N -1.161 120.142 121.223 0.133 0.000 2.585 269 L HA -0.023 4.334 4.340 0.029 0.000 0.226 269 L C 1.851 178.761 176.870 0.066 0.000 1.113 269 L CA 0.261 55.148 54.840 0.079 0.000 0.876 269 L CB -0.315 41.769 42.059 0.042 0.000 1.072 269 L HN 0.147 nan 8.230 nan 0.000 0.468 270 T N -0.782 113.821 114.554 0.081 0.000 2.897 270 T HA -0.193 4.175 4.350 0.029 0.000 0.271 270 T C 1.745 176.489 174.700 0.075 0.000 1.084 270 T CA 1.111 63.256 62.100 0.074 0.000 1.123 270 T CB -0.038 68.886 68.868 0.092 0.000 0.865 270 T HN 0.279 nan 8.240 nan 0.000 0.496 271 E N 0.795 121.045 120.200 0.082 0.000 2.046 271 E HA 0.023 4.390 4.350 0.029 0.000 0.190 271 E C 2.178 178.815 176.600 0.062 0.000 0.982 271 E CA 0.566 57.008 56.400 0.069 0.000 0.800 271 E CB -0.257 29.482 29.700 0.064 0.000 0.756 271 E HN 0.423 nan 8.360 nan 0.000 0.449 272 L N 0.793 122.049 121.223 0.055 0.000 2.083 272 L HA -0.166 4.191 4.340 0.029 0.000 0.209 272 L C 2.411 179.321 176.870 0.067 0.000 1.083 272 L CA 0.861 55.728 54.840 0.045 0.000 0.752 272 L CB -0.160 41.912 42.059 0.021 0.000 0.899 272 L HN 0.154 nan 8.230 nan 0.000 0.433 273 I N -0.515 120.093 120.570 0.062 0.000 2.315 273 I HA -0.292 3.896 4.170 0.029 0.000 0.248 273 I C 2.009 178.206 176.117 0.134 0.000 1.117 273 I CA 0.996 62.346 61.300 0.084 0.000 1.404 273 I CB -0.378 37.647 38.000 0.043 0.000 1.071 273 I HN 0.270 nan 8.210 nan 0.000 0.419 274 D N 0.686 121.148 120.400 0.104 0.000 2.084 274 D HA -0.169 4.489 4.640 0.029 0.000 0.196 274 D C 2.196 178.566 176.300 0.117 0.000 0.985 274 D CA 0.966 55.025 54.000 0.100 0.000 0.826 274 D CB -0.331 40.513 40.800 0.074 0.000 0.978 274 D HN 0.188 nan 8.370 nan 0.000 0.456 275 R N -0.353 120.215 120.500 0.113 0.000 2.133 275 R HA -0.239 4.119 4.340 0.029 0.000 0.247 275 R C 2.304 178.716 176.300 0.186 0.000 1.151 275 R CA 1.269 57.441 56.100 0.121 0.000 0.971 275 R CB -0.399 29.951 30.300 0.083 0.000 0.866 275 R HN 0.243 nan 8.270 nan 0.000 0.447 276 Y N 1.394 121.743 120.300 0.082 0.000 2.163 276 Y HA -0.175 4.393 4.550 0.030 0.000 0.288 276 Y C 1.979 178.010 175.900 0.218 0.000 1.136 276 Y CA 1.579 59.760 58.100 0.135 0.000 1.147 276 Y CB 0.035 38.532 38.460 0.063 0.000 0.987 276 Y HN -0.074 nan 8.280 nan 0.000 0.509 277 K N 0.290 120.777 120.400 0.145 0.000 2.032 277 K HA -0.208 4.129 4.320 0.029 0.000 0.209 277 K C 2.216 178.814 176.600 -0.004 0.000 1.048 277 K CA 1.734 58.048 56.287 0.046 0.000 0.927 277 K CB -0.543 32.010 32.500 0.089 0.000 0.712 277 K HN 0.364 nan 8.250 nan 0.000 0.441 278 R N -0.407 120.121 120.500 0.046 0.000 2.105 278 R HA -0.179 4.178 4.340 0.029 0.000 0.239 278 R C 2.180 178.495 176.300 0.024 0.000 1.135 278 R CA 1.692 57.812 56.100 0.033 0.000 0.967 278 R CB -0.306 30.031 30.300 0.061 0.000 0.861 278 R HN 0.367 nan 8.270 nan 0.000 0.442 279 W N 1.645 122.867 121.300 -0.131 0.000 2.407 279 W HA -0.171 4.506 4.660 0.028 0.000 0.305 279 W C 2.168 178.553 176.519 -0.224 0.000 1.196 279 W CA 1.358 58.611 57.345 -0.152 0.000 1.311 279 W CB -0.049 29.333 29.460 -0.131 0.000 1.135 279 W HN -0.157 nan 8.180 nan 0.000 0.514 280 K N 0.773 121.013 120.400 -0.267 0.000 2.148 280 K HA -0.043 4.294 4.320 0.029 0.000 0.204 280 K C 1.930 178.297 176.600 -0.387 0.000 1.050 280 K CA 1.853 57.852 56.287 -0.480 0.000 0.942 280 K CB -0.673 31.518 32.500 -0.514 0.000 0.724 280 K HN 0.072 nan 8.250 nan 0.000 0.446 281 A N -0.079 122.586 122.820 -0.258 0.000 2.167 281 A HA 0.051 4.388 4.320 0.029 0.000 0.214 281 A C 1.921 179.379 177.584 -0.210 0.000 1.151 281 A CA 1.414 53.342 52.037 -0.183 0.000 0.735 281 A CB -0.634 18.303 19.000 -0.105 0.000 0.802 281 A HN 0.527 nan 8.150 nan 0.000 0.467 282 E N -1.333 118.688 120.200 -0.298 0.000 2.479 282 E HA 0.363 4.731 4.350 0.029 0.000 0.193 282 E C 0.500 176.891 176.600 -0.348 0.000 1.049 282 E CA 0.697 56.929 56.400 -0.280 0.000 0.870 282 E CB -0.360 29.184 29.700 -0.259 0.000 0.944 282 E HN 0.652 nan 8.360 nan 0.000 0.492 283 Q N 0.000 119.529 119.800 -0.452 0.000 2.315 283 Q HA 0.000 4.357 4.340 0.029 0.000 0.214 283 Q CA 0.000 55.533 55.803 -0.450 0.000 1.022 283 Q CB 0.000 28.586 28.738 -0.253 0.000 1.108 283 Q HN 0.000 nan 8.270 nan 0.000 0.481