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 3dsb_1_A DATA FIRST_RESID 15 DATA SEQUENCE ELIEIREARX DDLDTIAKFN YNLAKETEGK ELDXDVLTKG VKALLLDERK DATA SEQUENCE GKYHVYTVFD KVVAQIXYTY EWSDWRNGNF LWIQSVYVDK EYRRKGIFNY DATA SEQUENCE LFNYIKNICD KDENIVGXRL YVEKENINAK ATYESLNXYE CDYNXYEYEV DATA SEQUENCE IH 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.430 176.600 -0.283 0.000 1.382 15 E CA 0.000 56.295 56.400 -0.174 0.000 0.976 15 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 16 L N 0.624 121.653 121.223 -0.323 0.000 2.433 16 L HA 0.525 4.865 4.340 0.001 0.000 0.200 16 L C 0.540 177.199 176.870 -0.352 0.000 1.059 16 L CA 0.015 54.537 54.840 -0.530 0.000 0.835 16 L CB 0.276 42.011 42.059 -0.540 0.000 1.076 16 L HN 0.539 nan 8.230 nan 0.000 0.481 17 I N 0.538 120.957 120.570 -0.251 0.000 2.465 17 I HA 0.272 4.442 4.170 0.001 0.000 0.291 17 I C -0.714 175.189 176.117 -0.357 0.000 1.014 17 I CA -0.324 60.802 61.300 -0.291 0.000 1.093 17 I CB 2.088 39.947 38.000 -0.236 0.000 1.267 17 I HN 0.200 nan 8.210 nan 0.000 0.431 18 E N 6.279 126.203 120.200 -0.459 0.000 2.423 18 E HA 0.594 4.945 4.350 0.001 0.000 0.280 18 E C -1.692 174.627 176.600 -0.469 0.000 1.030 18 E CA -0.897 55.271 56.400 -0.388 0.000 0.812 18 E CB 2.234 31.799 29.700 -0.224 0.000 1.313 18 E HN 0.405 nan 8.360 nan 0.000 0.456 19 I N 1.440 121.783 120.570 -0.378 0.000 2.377 19 I HA 0.512 4.682 4.170 0.001 0.000 0.293 19 I C -0.160 175.824 176.117 -0.220 0.000 0.987 19 I CA -0.666 60.404 61.300 -0.384 0.000 1.185 19 I CB 1.331 38.879 38.000 -0.754 0.000 1.341 19 I HN 0.584 nan 8.210 nan 0.000 0.455 20 R N 3.634 124.082 120.500 -0.085 0.000 2.799 20 R HA 0.549 4.889 4.340 0.001 0.000 0.270 20 R C -1.162 175.165 176.300 0.046 0.000 1.010 20 R CA -1.023 55.091 56.100 0.023 0.000 0.916 20 R CB 1.230 31.517 30.300 -0.022 0.000 1.228 20 R HN 0.370 nan 8.270 nan 0.000 0.469 21 E N 0.742 120.941 120.200 -0.003 0.000 2.415 21 E HA 0.178 4.529 4.350 0.001 0.000 0.262 21 E C 0.011 176.542 176.600 -0.115 0.000 1.038 21 E CA 0.111 56.381 56.400 -0.217 0.000 0.921 21 E CB 0.773 30.378 29.700 -0.158 0.000 0.950 21 E HN 0.585 nan 8.360 nan 0.000 0.438 22 A N 3.763 126.515 122.820 -0.114 0.000 2.386 22 A HA 0.237 4.557 4.320 0.001 0.000 0.246 22 A C 0.229 177.782 177.584 -0.053 0.000 1.089 22 A CA 0.208 52.208 52.037 -0.062 0.000 0.790 22 A CB 0.501 19.477 19.000 -0.040 0.000 1.042 22 A HN 0.609 nan 8.150 nan 0.000 0.497 26 D N 0.795 121.124 120.400 -0.118 0.000 2.349 26 D HA 0.018 4.659 4.640 0.001 0.000 0.224 26 D C 2.191 178.362 176.300 -0.215 0.000 1.029 26 D CA -0.015 53.884 54.000 -0.169 0.000 0.879 26 D CB 0.446 41.141 40.800 -0.175 0.000 0.906 26 D HN 0.182 nan 8.370 nan 0.000 0.528 27 L N 1.492 122.612 121.223 -0.172 0.000 1.997 27 L HA -0.234 4.107 4.340 0.001 0.000 0.216 27 L C 1.356 178.113 176.870 -0.188 0.000 1.074 27 L CA 2.025 56.760 54.840 -0.174 0.000 0.763 27 L CB -0.437 41.555 42.059 -0.111 0.000 0.890 27 L HN -0.182 nan 8.230 nan 0.000 0.434 28 D N -1.205 119.097 120.400 -0.164 0.000 2.117 28 D HA -0.137 4.503 4.640 0.001 0.000 0.198 28 D C 2.123 178.289 176.300 -0.225 0.000 0.982 28 D CA 1.779 55.683 54.000 -0.159 0.000 0.828 28 D CB -0.336 40.389 40.800 -0.124 0.000 0.967 28 D HN 0.427 nan 8.370 nan 0.000 0.464 29 T N 0.814 115.187 114.554 -0.303 0.000 2.777 29 T HA -0.035 4.315 4.350 0.001 0.000 0.266 29 T C 2.214 176.497 174.700 -0.695 0.000 1.040 29 T CA 0.502 62.288 62.100 -0.523 0.000 1.141 29 T CB -0.158 68.376 68.868 -0.557 0.000 0.868 29 T HN 0.143 nan 8.240 nan 0.000 0.444 30 I N 1.307 121.573 120.570 -0.507 0.000 2.286 30 I HA -0.170 4.000 4.170 0.001 0.000 0.248 30 I C 2.878 178.857 176.117 -0.230 0.000 1.115 30 I CA 1.009 62.065 61.300 -0.407 0.000 1.392 30 I CB -0.425 37.242 38.000 -0.554 0.000 1.065 30 I HN 0.197 nan 8.210 nan 0.000 0.418 31 A N 0.804 123.504 122.820 -0.200 0.000 1.873 31 A HA -0.258 4.062 4.320 0.001 0.000 0.215 31 A C 2.399 179.962 177.584 -0.035 0.000 1.186 31 A CA 1.903 53.888 52.037 -0.087 0.000 0.616 31 A CB -0.526 18.426 19.000 -0.080 0.000 0.823 31 A HN 0.364 nan 8.150 nan 0.000 0.442 32 K N -1.443 118.906 120.400 -0.086 0.000 2.057 32 K HA -0.158 4.162 4.320 0.001 0.000 0.207 32 K C 1.675 178.339 176.600 0.106 0.000 1.049 32 K CA 1.650 57.936 56.287 -0.002 0.000 0.931 32 K CB -0.336 32.139 32.500 -0.041 0.000 0.714 32 K HN 0.312 nan 8.250 nan 0.000 0.440 33 F N 2.094 121.953 119.950 -0.150 0.000 2.171 33 F HA -0.138 4.389 4.527 0.000 0.000 0.300 33 F C 2.151 177.650 175.800 -0.501 0.000 1.090 33 F CA 0.905 58.662 58.000 -0.404 0.000 1.293 33 F CB -0.999 37.923 39.000 -0.131 0.000 1.013 33 F HN 0.201 nan 8.300 nan 0.000 0.486 34 N N -0.912 117.796 118.700 0.012 0.000 2.216 34 N HA -0.218 4.522 4.740 0.001 0.000 0.183 34 N C 1.983 177.486 175.510 -0.011 0.000 1.017 34 N CA 0.850 53.903 53.050 0.005 0.000 0.861 34 N CB -0.582 37.950 38.487 0.075 0.000 0.986 34 N HN 0.303 nan 8.380 nan 0.000 0.428 35 Y N 2.566 122.823 120.300 -0.072 0.000 2.128 35 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 35 Y C 2.003 177.856 175.900 -0.079 0.000 1.154 35 Y CA 1.689 59.758 58.100 -0.052 0.000 1.149 35 Y CB -0.283 38.156 38.460 -0.035 0.000 0.976 35 Y HN 0.026 nan 8.280 nan 0.000 0.505 36 N N 0.378 119.066 118.700 -0.020 0.000 2.166 36 N HA -0.173 4.567 4.740 0.001 0.000 0.186 36 N C 1.817 177.229 175.510 -0.163 0.000 1.019 36 N CA 1.377 54.362 53.050 -0.109 0.000 0.856 36 N CB -0.779 37.606 38.487 -0.170 0.000 0.993 36 N HN 0.423 nan 8.380 nan 0.000 0.426 37 L N 1.040 122.086 121.223 -0.295 0.000 2.012 37 L HA -0.062 4.278 4.340 0.001 0.000 0.210 37 L C 2.016 178.886 176.870 -0.000 0.000 1.073 37 L CA 1.764 56.598 54.840 -0.011 0.000 0.748 37 L CB -0.994 41.085 42.059 0.033 0.000 0.891 37 L HN 0.145 nan 8.230 nan 0.000 0.431 38 A N -0.842 121.931 122.820 -0.079 0.000 1.930 38 A HA -0.210 4.110 4.320 0.001 0.000 0.217 38 A C 2.333 179.851 177.584 -0.111 0.000 1.175 38 A CA 1.775 53.766 52.037 -0.078 0.000 0.627 38 A CB -0.561 18.375 19.000 -0.107 0.000 0.815 38 A HN 0.450 nan 8.150 nan 0.000 0.443 39 K N 0.494 120.774 120.400 -0.200 0.000 2.025 39 K HA -0.126 4.194 4.320 0.001 0.000 0.207 39 K C 1.770 178.338 176.600 -0.052 0.000 1.049 39 K CA 2.063 58.252 56.287 -0.162 0.000 0.933 39 K CB -0.350 32.014 32.500 -0.226 0.000 0.714 39 K HN 0.601 nan 8.250 nan 0.000 0.438 40 E N -0.937 119.260 120.200 -0.004 0.000 2.150 40 E HA -0.112 4.238 4.350 0.001 0.000 0.193 40 E C 1.536 178.156 176.600 0.033 0.000 0.985 40 E CA 1.622 58.046 56.400 0.040 0.000 0.814 40 E CB 0.011 29.776 29.700 0.107 0.000 0.752 40 E HN 0.626 nan 8.360 nan 0.000 0.466 41 T N -2.829 111.749 114.554 0.040 0.000 2.990 41 T HA 0.160 4.510 4.350 0.001 0.000 0.250 41 T C 1.337 176.057 174.700 0.033 0.000 1.041 41 T CA -0.059 62.067 62.100 0.043 0.000 1.010 41 T CB 0.336 69.250 68.868 0.077 0.000 1.003 41 T HN -0.034 nan 8.240 nan 0.000 0.499 42 E N 0.355 120.567 120.200 0.020 0.000 2.715 42 E HA 0.358 4.708 4.350 0.001 0.000 0.224 42 E C 0.938 177.538 176.600 -0.000 0.000 0.962 42 E CA -0.085 56.326 56.400 0.018 0.000 1.145 42 E CB 0.851 30.566 29.700 0.026 0.000 1.083 42 E HN 0.516 nan 8.360 nan 0.000 0.506 43 G N 2.729 111.522 108.800 -0.012 0.000 2.283 43 G HA2 -0.335 3.625 3.960 0.001 0.000 0.280 43 G HA3 -0.335 3.625 3.960 0.001 0.000 0.280 43 G C 0.013 174.891 174.900 -0.036 0.000 1.029 43 G CA 0.885 45.972 45.100 -0.021 0.000 0.840 43 G HN 0.088 nan 8.290 nan 0.000 0.505 44 K N -0.437 119.926 120.400 -0.062 0.000 2.118 44 K HA 0.516 4.837 4.320 0.001 0.000 0.254 44 K C -0.081 176.426 176.600 -0.155 0.000 0.961 44 K CA -0.632 55.608 56.287 -0.077 0.000 0.876 44 K CB 1.378 33.841 32.500 -0.061 0.000 1.077 44 K HN 0.189 nan 8.250 nan 0.000 0.440 45 E N 3.408 123.541 120.200 -0.110 0.000 2.256 45 E HA 0.178 4.528 4.350 0.001 0.000 0.243 45 E C -0.941 175.649 176.600 -0.018 0.000 0.925 45 E CA -0.324 55.997 56.400 -0.131 0.000 0.748 45 E CB 0.428 30.130 29.700 0.003 0.000 1.206 45 E HN 0.388 nan 8.360 nan 0.000 0.428 46 L N 2.760 123.946 121.223 -0.062 0.000 2.461 46 L HA 0.115 4.455 4.340 0.001 0.000 0.272 46 L C 1.024 178.011 176.870 0.196 0.000 1.197 46 L CA -0.087 54.802 54.840 0.082 0.000 0.836 46 L CB 0.289 42.400 42.059 0.086 0.000 1.105 46 L HN 0.591 nan 8.230 nan 0.000 0.477 50 V N 1.553 121.479 119.914 0.021 0.000 2.307 50 V HA -0.100 4.020 4.120 0.001 0.000 0.245 50 V C 2.574 178.687 176.094 0.032 0.000 1.045 50 V CA 1.862 64.176 62.300 0.024 0.000 1.024 50 V CB -0.566 31.274 31.823 0.029 0.000 0.651 50 V HN 0.355 nan 8.190 nan 0.000 0.449 51 L N 0.109 121.358 121.223 0.044 0.000 2.046 51 L HA -0.143 4.197 4.340 0.001 0.000 0.208 51 L C 2.430 179.321 176.870 0.035 0.000 1.077 51 L CA 2.493 57.364 54.840 0.053 0.000 0.747 51 L CB -1.092 41.013 42.059 0.076 0.000 0.896 51 L HN 0.334 nan 8.230 nan 0.000 0.432 52 T N -0.258 114.305 114.554 0.015 0.000 2.720 52 T HA -0.214 4.136 4.350 0.001 0.000 0.268 52 T C 1.885 176.587 174.700 0.003 0.000 1.037 52 T CA 1.916 64.013 62.100 -0.005 0.000 1.144 52 T CB -0.183 68.673 68.868 -0.020 0.000 0.864 52 T HN 0.364 nan 8.240 nan 0.000 0.444 53 K N 0.410 120.815 120.400 0.009 0.000 2.057 53 K HA -0.027 4.293 4.320 0.001 0.000 0.207 53 K C 2.636 179.252 176.600 0.026 0.000 1.049 53 K CA 1.210 57.504 56.287 0.012 0.000 0.931 53 K CB -0.463 32.042 32.500 0.009 0.000 0.714 53 K HN 0.378 nan 8.250 nan 0.000 0.440 54 G N 0.745 109.567 108.800 0.037 0.000 2.402 54 G HA2 -0.195 3.765 3.960 0.001 0.000 0.216 54 G HA3 -0.195 3.765 3.960 0.001 0.000 0.216 54 G C 1.562 176.514 174.900 0.086 0.000 1.162 54 G CA 0.612 45.745 45.100 0.055 0.000 0.777 54 G HN 0.086 nan 8.290 nan 0.000 0.539 55 V N 0.849 120.819 119.914 0.093 0.000 2.307 55 V HA -0.138 3.983 4.120 0.001 0.000 0.245 55 V C 2.665 178.824 176.094 0.107 0.000 1.045 55 V CA 2.195 64.580 62.300 0.141 0.000 1.024 55 V CB -0.388 31.444 31.823 0.015 0.000 0.651 55 V HN 0.430 nan 8.190 nan 0.000 0.449 56 K N 0.433 120.857 120.400 0.040 0.000 2.032 56 K HA -0.223 4.097 4.320 0.001 0.000 0.209 56 K C 2.187 178.813 176.600 0.042 0.000 1.048 56 K CA 1.756 58.058 56.287 0.024 0.000 0.927 56 K CB -0.356 32.146 32.500 0.003 0.000 0.712 56 K HN 0.419 nan 8.250 nan 0.000 0.441 57 A N 1.281 124.127 122.820 0.043 0.000 1.902 57 A HA -0.163 4.158 4.320 0.001 0.000 0.217 57 A C 2.041 179.652 177.584 0.044 0.000 1.181 57 A CA 1.402 53.460 52.037 0.035 0.000 0.623 57 A CB -0.582 18.435 19.000 0.029 0.000 0.818 57 A HN 0.403 nan 8.150 nan 0.000 0.443 58 L N -0.278 120.987 121.223 0.070 0.000 2.056 58 L HA -0.034 4.306 4.340 0.001 0.000 0.207 58 L C 2.228 179.145 176.870 0.077 0.000 1.078 58 L CA 1.542 56.411 54.840 0.049 0.000 0.749 58 L CB -0.584 41.481 42.059 0.010 0.000 0.901 58 L HN 0.390 nan 8.230 nan 0.000 0.433 59 L N -1.130 120.180 121.223 0.145 0.000 2.127 59 L HA -0.236 4.104 4.340 0.001 0.000 0.211 59 L C 2.318 179.215 176.870 0.044 0.000 1.089 59 L CA 1.131 56.033 54.840 0.104 0.000 0.757 59 L CB -0.450 41.647 42.059 0.065 0.000 0.899 59 L HN 0.300 nan 8.230 nan 0.000 0.434 60 L N -1.235 120.008 121.223 0.034 0.000 2.492 60 L HA 0.027 4.367 4.340 0.001 0.000 0.223 60 L C 0.153 177.033 176.870 0.017 0.000 1.132 60 L CA 0.256 55.106 54.840 0.018 0.000 0.850 60 L CB 0.078 42.145 42.059 0.013 0.000 0.966 60 L HN 0.140 nan 8.230 nan 0.000 0.454 61 D N -0.225 120.187 120.400 0.021 0.000 2.358 61 D HA 0.025 4.665 4.640 0.001 0.000 0.253 61 D C 1.023 177.340 176.300 0.030 0.000 1.288 61 D CA -0.193 53.820 54.000 0.021 0.000 0.950 61 D CB 0.949 41.762 40.800 0.021 0.000 1.197 61 D HN 0.038 nan 8.370 nan 0.000 0.550 62 E N 3.213 123.434 120.200 0.035 0.000 2.267 62 E HA -0.191 4.159 4.350 0.001 0.000 0.197 62 E C 1.051 177.728 176.600 0.127 0.000 0.998 62 E CA 0.671 57.108 56.400 0.062 0.000 0.830 62 E CB -0.139 29.593 29.700 0.054 0.000 0.751 62 E HN 0.500 nan 8.360 nan 0.000 0.491 63 R N 0.771 121.322 120.500 0.086 0.000 2.189 63 R HA 0.076 4.416 4.340 0.001 0.000 0.218 63 R C 2.130 178.537 176.300 0.179 0.000 1.074 63 R CA 0.905 57.064 56.100 0.097 0.000 0.991 63 R CB -0.065 30.251 30.300 0.027 0.000 0.883 63 R HN 0.140 nan 8.270 nan 0.000 0.457 64 K N 0.021 120.496 120.400 0.124 0.000 2.432 64 K HA 0.092 4.413 4.320 0.001 0.000 0.196 64 K C 0.638 177.277 176.600 0.065 0.000 1.038 64 K CA 0.544 56.887 56.287 0.093 0.000 0.986 64 K CB 0.643 33.158 32.500 0.025 0.000 0.782 64 K HN 0.281 nan 8.250 nan 0.000 0.485 65 G N 0.605 109.452 108.800 0.077 0.000 2.359 65 G HA2 -0.002 3.958 3.960 0.001 0.000 0.303 65 G HA3 -0.002 3.958 3.960 0.001 0.000 0.303 65 G C -1.870 172.835 174.900 -0.326 0.000 1.293 65 G CA -1.030 43.927 45.100 -0.237 0.000 0.964 65 G HN -0.114 nan 8.290 nan 0.000 0.531 66 K N -0.477 119.500 120.400 -0.704 0.000 2.501 66 K HA 0.486 4.807 4.320 0.001 0.000 0.252 66 K C -1.626 174.557 176.600 -0.696 0.000 0.934 66 K CA -0.623 55.281 56.287 -0.637 0.000 0.797 66 K CB 2.133 34.278 32.500 -0.592 0.000 1.270 66 K HN 0.505 nan 8.250 nan 0.000 0.431 67 Y N 0.911 121.023 120.300 -0.315 0.000 2.310 67 Y HA 0.310 4.860 4.550 0.000 0.000 0.326 67 Y C 0.366 176.089 175.900 -0.295 0.000 1.151 67 Y CA -0.156 57.825 58.100 -0.199 0.000 1.195 67 Y CB 1.018 39.411 38.460 -0.113 0.000 1.210 67 Y HN 0.478 nan 8.280 nan 0.000 0.483 68 H N 0.459 119.602 119.070 0.122 0.000 2.569 68 H HA 0.683 5.240 4.556 0.001 0.000 0.357 68 H C -0.929 174.447 175.328 0.080 0.000 1.153 68 H CA -1.068 55.023 56.048 0.072 0.000 1.193 68 H CB 1.626 31.413 29.762 0.042 0.000 1.602 68 H HN 0.462 nan 8.280 nan 0.000 0.523 69 V N -0.052 119.943 119.914 0.135 0.000 2.769 69 V HA 0.424 4.544 4.120 0.001 0.000 0.312 69 V C -1.040 175.116 176.094 0.103 0.000 1.061 69 V CA -1.120 61.260 62.300 0.133 0.000 0.931 69 V CB 1.719 33.587 31.823 0.075 0.000 1.010 69 V HN 0.768 nan 8.190 nan 0.000 0.433 70 Y N 3.153 123.462 120.300 0.014 0.000 2.341 70 Y HA 0.661 5.212 4.550 0.001 0.000 0.340 70 Y C 0.573 176.453 175.900 -0.033 0.000 0.997 70 Y CA 0.229 58.310 58.100 -0.032 0.000 1.149 70 Y CB 1.291 39.745 38.460 -0.011 0.000 1.171 70 Y HN 1.056 nan 8.280 nan 0.000 0.494 71 T N 2.701 117.152 114.554 -0.172 0.000 2.887 71 T HA 0.737 5.087 4.350 0.001 0.000 0.288 71 T C -1.403 173.220 174.700 -0.128 0.000 1.021 71 T CA -0.853 61.195 62.100 -0.087 0.000 1.000 71 T CB 1.572 70.388 68.868 -0.088 0.000 1.034 71 T HN 0.349 nan 8.240 nan 0.000 0.467 72 V N 3.649 123.562 119.914 -0.003 0.000 2.447 72 V HA 0.420 4.541 4.120 0.001 0.000 0.292 72 V C -0.488 175.754 176.094 0.246 0.000 1.021 72 V CA -0.797 61.571 62.300 0.113 0.000 0.850 72 V CB 0.274 32.205 31.823 0.179 0.000 1.005 72 V HN 1.013 nan 8.190 nan 0.000 0.426 73 F N 4.320 124.258 119.950 -0.021 0.000 3.004 73 F HA -0.260 4.267 4.527 0.001 0.000 0.264 73 F C 1.085 176.876 175.800 -0.015 0.000 0.979 73 F CA 1.383 59.378 58.000 -0.009 0.000 0.896 73 F CB -1.472 37.538 39.000 0.017 0.000 0.813 73 F HN 0.869 nan 8.300 nan 0.000 0.804 74 D N -2.426 118.000 120.400 0.043 0.000 2.792 74 D HA -0.255 4.385 4.640 0.001 0.000 0.192 74 D C 0.690 177.002 176.300 0.020 0.000 1.007 74 D CA 1.454 55.462 54.000 0.012 0.000 1.020 74 D CB -0.687 40.125 40.800 0.019 0.000 1.089 74 D HN 0.625 nan 8.370 nan 0.000 0.438 75 K N 1.688 122.116 120.400 0.047 0.000 2.312 75 K HA 0.350 4.670 4.320 0.001 0.000 0.287 75 K C -0.134 176.466 176.600 0.001 0.000 1.062 75 K CA -0.320 55.982 56.287 0.025 0.000 0.934 75 K CB 1.016 33.542 32.500 0.043 0.000 1.027 75 K HN -0.183 nan 8.250 nan 0.000 0.478 76 V N 6.169 126.087 119.914 0.007 0.000 2.479 76 V HA -0.014 4.106 4.120 0.001 0.000 0.281 76 V C 0.958 177.152 176.094 0.166 0.000 1.031 76 V CA 0.054 62.387 62.300 0.054 0.000 1.038 76 V CB 0.962 32.777 31.823 -0.014 0.000 0.981 76 V HN 0.787 nan 8.190 nan 0.000 0.478 77 V N 1.995 122.015 119.914 0.177 0.000 3.432 77 V HA 0.841 4.961 4.120 0.001 0.000 0.298 77 V C 0.372 176.526 176.094 0.099 0.000 1.464 77 V CA 0.563 62.915 62.300 0.088 0.000 1.046 77 V CB 0.159 31.665 31.823 -0.530 0.000 0.887 77 V HN 0.932 nan 8.190 nan 0.000 0.441 78 A N 0.987 123.974 122.820 0.279 0.000 2.601 78 A HA 0.850 5.170 4.320 0.001 0.000 0.291 78 A C -1.363 176.418 177.584 0.328 0.000 1.075 78 A CA -0.242 51.876 52.037 0.135 0.000 0.671 78 A CB 1.814 20.797 19.000 -0.029 0.000 1.277 78 A HN 0.806 nan 8.150 nan 0.000 0.417 79 Q N 0.104 120.079 119.800 0.292 0.000 2.416 79 Q HA 0.886 5.226 4.340 0.001 0.000 0.281 79 Q C -1.111 175.027 176.000 0.230 0.000 1.067 79 Q CA -0.530 55.455 55.803 0.303 0.000 0.809 79 Q CB 1.838 30.803 28.738 0.379 0.000 1.418 79 Q HN 1.228 nan 8.270 nan 0.000 0.411 83 T N -1.551 113.006 114.554 0.006 0.000 2.905 83 T HA 0.794 5.144 4.350 0.001 0.000 0.283 83 T C -1.476 173.155 174.700 -0.115 0.000 1.031 83 T CA -0.872 61.145 62.100 -0.137 0.000 1.002 83 T CB 1.828 70.686 68.868 -0.016 0.000 1.200 83 T HN 0.609 nan 8.240 nan 0.000 0.560 84 Y N -0.411 120.063 120.300 0.290 0.000 2.468 84 Y HA 0.633 5.183 4.550 0.001 0.000 0.342 84 Y C 0.337 176.430 175.900 0.321 0.000 1.021 84 Y CA -1.127 57.176 58.100 0.338 0.000 1.079 84 Y CB 1.720 40.351 38.460 0.285 0.000 1.226 84 Y HN 0.803 nan 8.280 nan 0.000 0.460 85 E N 3.325 123.893 120.200 0.612 0.000 2.182 85 E HA 0.076 4.427 4.350 0.001 0.000 0.258 85 E C -1.422 175.472 176.600 0.490 0.000 0.879 85 E CA -0.620 56.065 56.400 0.474 0.000 0.754 85 E CB 0.892 30.906 29.700 0.524 0.000 1.162 85 E HN 0.792 nan 8.360 nan 0.000 0.419 86 W N 4.467 125.895 121.300 0.214 0.000 2.253 86 W HA 0.146 4.806 4.660 0.000 0.000 0.322 86 W C -0.599 176.012 176.519 0.153 0.000 1.342 86 W CA -0.156 57.277 57.345 0.147 0.000 1.218 86 W CB 1.585 31.092 29.460 0.079 0.000 1.205 86 W HN 0.440 nan 8.180 nan 0.000 0.551 87 S N 4.611 119.930 115.700 -0.635 0.000 2.420 87 S HA 0.064 4.534 4.470 0.001 0.000 0.313 87 S C 0.954 175.139 174.600 -0.691 0.000 1.079 87 S CA -0.576 57.351 58.200 -0.456 0.000 1.104 87 S CB 0.547 63.606 63.200 -0.235 0.000 0.969 87 S HN 0.546 nan 8.310 nan 0.000 0.471 88 D N 4.700 124.984 120.400 -0.193 0.000 2.144 88 D HA -0.122 4.519 4.640 0.001 0.000 0.200 88 D C 1.184 177.622 176.300 0.229 0.000 0.978 88 D CA 0.920 55.002 54.000 0.136 0.000 0.833 88 D CB -0.367 40.631 40.800 0.329 0.000 0.961 88 D HN 0.630 nan 8.370 nan 0.000 0.470 89 W N 1.344 122.619 121.300 -0.041 0.000 2.374 89 W HA 0.054 4.714 4.660 0.001 0.000 0.288 89 W C 2.102 178.581 176.519 -0.068 0.000 1.218 89 W CA 0.414 57.744 57.345 -0.024 0.000 1.245 89 W CB -0.566 28.898 29.460 0.007 0.000 1.126 89 W HN 0.118 nan 8.180 nan 0.000 0.545 90 R N -0.390 120.156 120.500 0.077 0.000 2.334 90 R HA 0.022 4.363 4.340 0.001 0.000 0.212 90 R C 0.456 176.645 176.300 -0.184 0.000 0.897 90 R CA 0.340 56.402 56.100 -0.064 0.000 1.056 90 R CB -0.439 29.778 30.300 -0.138 0.000 1.046 90 R HN -0.122 nan 8.270 nan 0.000 0.513 91 N N 0.604 119.158 118.700 -0.244 0.000 2.714 91 N HA -0.167 4.573 4.740 0.001 0.000 0.253 91 N C -0.963 174.254 175.510 -0.488 0.000 1.024 91 N CA 1.157 54.069 53.050 -0.229 0.000 0.726 91 N CB -0.935 37.572 38.487 0.033 0.000 0.908 91 N HN 0.512 nan 8.380 nan 0.000 0.542 92 G N -0.351 107.792 108.800 -1.096 0.000 2.550 92 G HA2 0.500 4.460 3.960 0.001 0.000 0.293 92 G HA3 0.500 4.460 3.960 0.001 0.000 0.293 92 G C -1.449 172.925 174.900 -0.875 0.000 1.402 92 G CA -0.905 43.703 45.100 -0.819 0.000 0.784 92 G HN 0.306 nan 8.290 nan 0.000 0.482 93 N N -0.839 117.675 118.700 -0.310 0.000 2.443 93 N HA 0.618 5.359 4.740 0.001 0.000 0.295 93 N C -1.093 174.327 175.510 -0.151 0.000 1.076 93 N CA -0.442 52.594 53.050 -0.023 0.000 0.919 93 N CB 1.553 40.203 38.487 0.272 0.000 1.176 93 N HN 0.265 nan 8.380 nan 0.000 0.487 94 F N 1.565 121.572 119.950 0.093 0.000 2.396 94 F HA 0.331 4.858 4.527 0.001 0.000 0.343 94 F C -0.014 175.865 175.800 0.133 0.000 1.104 94 F CA -0.613 57.410 58.000 0.037 0.000 1.161 94 F CB 0.621 39.639 39.000 0.030 0.000 1.146 94 F HN 0.155 nan 8.300 nan 0.000 0.522 95 L N 3.050 124.348 121.223 0.126 0.000 2.275 95 L HA 0.276 4.616 4.340 0.001 0.000 0.288 95 L C -1.270 175.557 176.870 -0.071 0.000 1.046 95 L CA -0.507 54.340 54.840 0.011 0.000 0.805 95 L CB 0.574 42.459 42.059 -0.290 0.000 1.193 95 L HN 0.478 nan 8.230 nan 0.000 0.426 96 W N 5.533 126.825 121.300 -0.013 0.000 2.318 96 W HA 0.530 5.191 4.660 0.001 0.000 0.315 96 W C -0.218 176.273 176.519 -0.047 0.000 1.033 96 W CA -0.385 56.949 57.345 -0.019 0.000 1.275 96 W CB 0.818 30.293 29.460 0.025 0.000 1.250 96 W HN 0.265 nan 8.180 nan 0.000 0.421 97 I N 4.564 125.158 120.570 0.041 0.000 2.452 97 I HA -0.033 4.137 4.170 0.001 0.000 0.287 97 I C 1.106 177.232 176.117 0.016 0.000 1.079 97 I CA 0.135 61.427 61.300 -0.014 0.000 1.387 97 I CB 1.075 38.949 38.000 -0.210 0.000 1.404 97 I HN 0.449 nan 8.210 nan 0.000 0.522 98 Q N 3.908 123.719 119.800 0.018 0.000 2.378 98 Q HA 0.163 4.503 4.340 0.001 0.000 0.229 98 Q C 0.075 176.084 176.000 0.014 0.000 0.882 98 Q CA 0.286 56.075 55.803 -0.024 0.000 0.936 98 Q CB 0.856 29.583 28.738 -0.018 0.000 1.092 98 Q HN 0.813 nan 8.270 nan 0.000 0.535 99 S N -1.104 114.634 115.700 0.064 0.000 2.543 99 S HA 0.653 5.124 4.470 0.001 0.000 0.274 99 S C -0.910 173.777 174.600 0.145 0.000 1.149 99 S CA -0.813 57.464 58.200 0.128 0.000 0.866 99 S CB 1.865 65.155 63.200 0.150 0.000 1.111 99 S HN -0.125 nan 8.310 nan 0.000 0.457 100 V N 2.435 122.465 119.914 0.194 0.000 2.808 100 V HA 0.757 4.877 4.120 0.001 0.000 0.308 100 V C -1.612 174.638 176.094 0.261 0.000 1.099 100 V CA -0.581 61.806 62.300 0.145 0.000 0.920 100 V CB 1.622 33.405 31.823 -0.066 0.000 1.014 100 V HN 1.033 nan 8.190 nan 0.000 0.425 101 Y N 3.162 123.495 120.300 0.056 0.000 2.479 101 Y HA 0.764 5.314 4.550 0.001 0.000 0.338 101 Y C -1.321 174.485 175.900 -0.157 0.000 1.055 101 Y CA -0.743 57.346 58.100 -0.018 0.000 1.023 101 Y CB 2.227 40.655 38.460 -0.053 0.000 1.287 101 Y HN 0.422 nan 8.280 nan 0.000 0.447 102 V N 5.429 124.844 119.914 -0.832 0.000 2.487 102 V HA 0.223 4.343 4.120 0.001 0.000 0.298 102 V C -0.493 175.067 176.094 -0.890 0.000 1.028 102 V CA -1.089 60.838 62.300 -0.621 0.000 0.860 102 V CB 1.576 33.226 31.823 -0.288 0.000 0.991 102 V HN 0.818 nan 8.190 nan 0.000 0.427 103 D N 3.795 123.844 120.400 -0.585 0.000 2.525 103 D HA -0.027 4.613 4.640 0.001 0.000 0.235 103 D C 1.171 177.431 176.300 -0.066 0.000 1.137 103 D CA 0.423 54.301 54.000 -0.203 0.000 0.868 103 D CB 0.987 41.854 40.800 0.112 0.000 1.180 103 D HN 0.546 nan 8.370 nan 0.000 0.465 104 K N 2.515 122.899 120.400 -0.026 0.000 2.211 104 K HA -0.168 4.152 4.320 0.001 0.000 0.204 104 K C 1.432 178.017 176.600 -0.024 0.000 1.047 104 K CA 1.091 57.358 56.287 -0.034 0.000 0.935 104 K CB 0.130 32.635 32.500 0.009 0.000 0.728 104 K HN 0.560 nan 8.250 nan 0.000 0.452 105 E N -0.665 119.543 120.200 0.013 0.000 2.511 105 E HA -0.108 4.242 4.350 0.001 0.000 0.196 105 E C 0.214 176.544 176.600 -0.451 0.000 1.066 105 E CA 0.617 56.907 56.400 -0.183 0.000 0.871 105 E CB 0.217 29.796 29.700 -0.202 0.000 0.863 105 E HN 0.410 nan 8.360 nan 0.000 0.520 106 Y N -0.375 119.905 120.300 -0.034 0.000 2.641 106 Y HA 0.250 4.801 4.550 0.000 0.000 0.248 106 Y C 0.539 176.396 175.900 -0.072 0.000 1.170 106 Y CA -0.512 57.568 58.100 -0.033 0.000 1.201 106 Y CB 0.588 39.039 38.460 -0.015 0.000 1.232 106 Y HN -0.215 nan 8.280 nan 0.000 0.537 107 R N 0.306 120.800 120.500 -0.010 0.000 2.583 107 R HA 0.384 4.724 4.340 0.001 0.000 0.268 107 R C 0.403 176.676 176.300 -0.044 0.000 1.101 107 R CA -0.532 55.539 56.100 -0.049 0.000 1.180 107 R CB 0.337 30.585 30.300 -0.088 0.000 1.128 107 R HN 0.249 nan 8.270 nan 0.000 0.568 108 R N 0.011 120.478 120.500 -0.054 0.000 3.776 108 R HA -0.152 4.188 4.340 0.001 0.000 0.312 108 R C -0.141 176.144 176.300 -0.025 0.000 1.181 108 R CA 0.713 56.782 56.100 -0.051 0.000 0.836 108 R CB -0.793 29.474 30.300 -0.054 0.000 1.324 108 R HN 0.481 nan 8.270 nan 0.000 0.501 109 K N -0.581 119.817 120.400 -0.005 0.000 2.447 109 K HA 0.198 4.519 4.320 0.001 0.000 0.205 109 K C 1.086 177.713 176.600 0.045 0.000 1.059 109 K CA 0.737 57.050 56.287 0.043 0.000 1.065 109 K CB 1.553 34.109 32.500 0.095 0.000 0.885 109 K HN 0.415 nan 8.250 nan 0.000 0.545 110 G N 1.841 110.614 108.800 -0.046 0.000 2.157 110 G HA2 -0.276 3.684 3.960 0.001 0.000 0.248 110 G HA3 -0.276 3.684 3.960 0.001 0.000 0.248 110 G C 0.985 175.773 174.900 -0.187 0.000 0.979 110 G CA 0.379 45.366 45.100 -0.189 0.000 0.650 110 G HN 0.297 nan 8.290 nan 0.000 0.529 111 I N -0.433 120.121 120.570 -0.027 0.000 2.226 111 I HA -0.081 4.089 4.170 0.001 0.000 0.245 111 I C 2.351 178.479 176.117 0.019 0.000 1.100 111 I CA 1.711 62.966 61.300 -0.074 0.000 1.374 111 I CB -0.366 37.401 38.000 -0.388 0.000 1.057 111 I HN 0.303 nan 8.210 nan 0.000 0.413 112 F N 2.345 122.244 119.950 -0.085 0.000 2.095 112 F HA -0.301 4.226 4.527 0.001 0.000 0.298 112 F C 2.336 178.179 175.800 0.072 0.000 1.104 112 F CA 1.892 59.890 58.000 -0.004 0.000 1.232 112 F CB -0.236 38.732 39.000 -0.054 0.000 0.987 112 F HN 0.090 nan 8.300 nan 0.000 0.475 113 N N -0.615 118.246 118.700 0.268 0.000 2.244 113 N HA -0.174 4.566 4.740 0.001 0.000 0.183 113 N C 1.640 177.228 175.510 0.131 0.000 1.016 113 N CA 1.277 54.428 53.050 0.168 0.000 0.866 113 N CB -0.784 37.708 38.487 0.010 0.000 0.980 113 N HN 0.341 nan 8.380 nan 0.000 0.430 114 Y N 1.376 121.762 120.300 0.144 0.000 2.165 114 Y HA -0.061 4.489 4.550 0.001 0.000 0.286 114 Y C 2.285 178.297 175.900 0.187 0.000 1.155 114 Y CA 0.745 58.950 58.100 0.175 0.000 1.164 114 Y CB -0.697 37.893 38.460 0.217 0.000 0.978 114 Y HN 0.018 nan 8.280 nan 0.000 0.513 115 L N -2.268 119.120 121.223 0.275 0.000 2.027 115 L HA -0.224 4.117 4.340 0.001 0.000 0.206 115 L C 2.250 179.200 176.870 0.133 0.000 1.074 115 L CA 1.300 56.236 54.840 0.160 0.000 0.745 115 L CB -0.690 41.392 42.059 0.038 0.000 0.898 115 L HN 0.115 nan 8.230 nan 0.000 0.433 116 F N 0.897 120.820 119.950 -0.046 0.000 2.134 116 F HA -0.215 4.312 4.527 0.000 0.000 0.299 116 F C 2.480 178.302 175.800 0.037 0.000 1.097 116 F CA 1.473 59.447 58.000 -0.043 0.000 1.264 116 F CB -0.146 38.822 39.000 -0.054 0.000 1.001 116 F HN 0.141 nan 8.300 nan 0.000 0.479 117 N N -1.012 117.861 118.700 0.288 0.000 2.244 117 N HA -0.216 4.525 4.740 0.001 0.000 0.183 117 N C 1.714 177.313 175.510 0.148 0.000 1.016 117 N CA 0.957 54.128 53.050 0.201 0.000 0.866 117 N CB -0.697 37.906 38.487 0.193 0.000 0.980 117 N HN 0.372 nan 8.380 nan 0.000 0.430 118 Y N 1.634 121.969 120.300 0.058 0.000 2.181 118 Y HA -0.143 4.408 4.550 0.001 0.000 0.288 118 Y C 2.067 177.911 175.900 -0.095 0.000 1.146 118 Y CA 1.311 59.408 58.100 -0.005 0.000 1.164 118 Y CB -0.053 38.407 38.460 -0.000 0.000 0.982 118 Y HN -0.064 nan 8.280 nan 0.000 0.515 119 I N 0.297 120.871 120.570 0.007 0.000 2.252 119 I HA -0.246 3.924 4.170 0.001 0.000 0.245 119 I C 2.102 178.097 176.117 -0.204 0.000 1.102 119 I CA 1.404 62.605 61.300 -0.166 0.000 1.385 119 I CB -1.267 36.586 38.000 -0.245 0.000 1.064 119 I HN 0.229 nan 8.210 nan 0.000 0.414 120 K N 0.739 121.061 120.400 -0.129 0.000 2.063 120 K HA -0.212 4.108 4.320 0.001 0.000 0.208 120 K C 1.986 178.524 176.600 -0.104 0.000 1.048 120 K CA 1.547 57.781 56.287 -0.088 0.000 0.928 120 K CB -0.270 32.234 32.500 0.006 0.000 0.713 120 K HN 0.364 nan 8.250 nan 0.000 0.442 121 N N 1.260 119.887 118.700 -0.121 0.000 2.120 121 N HA -0.163 4.578 4.740 0.001 0.000 0.188 121 N C 1.830 177.229 175.510 -0.185 0.000 1.024 121 N CA 1.055 54.016 53.050 -0.147 0.000 0.852 121 N CB 0.008 38.386 38.487 -0.182 0.000 1.003 121 N HN 0.132 nan 8.380 nan 0.000 0.424 122 I N 0.894 121.313 120.570 -0.251 0.000 2.194 122 I HA -0.346 3.824 4.170 0.001 0.000 0.246 122 I C 2.470 178.497 176.117 -0.150 0.000 1.093 122 I CA 1.028 62.203 61.300 -0.208 0.000 1.355 122 I CB -0.292 37.577 38.000 -0.219 0.000 1.046 122 I HN 0.310 nan 8.210 nan 0.000 0.413 123 C N 0.297 119.499 119.300 -0.164 0.000 2.446 123 C HA -0.141 4.320 4.460 0.001 0.000 0.277 123 C C 2.386 177.318 174.990 -0.098 0.000 1.275 123 C CA 0.631 59.568 59.018 -0.135 0.000 1.727 123 C CB -0.960 26.691 27.740 -0.147 0.000 2.010 123 C HN 0.514 nan 8.230 nan 0.000 0.486 124 D N 0.552 120.899 120.400 -0.088 0.000 2.224 124 D HA -0.058 4.582 4.640 0.001 0.000 0.205 124 D C 2.136 178.401 176.300 -0.058 0.000 0.965 124 D CA 0.934 54.897 54.000 -0.063 0.000 0.852 124 D CB -0.303 40.467 40.800 -0.049 0.000 0.947 124 D HN 0.419 nan 8.370 nan 0.000 0.494 125 K N 0.473 120.833 120.400 -0.068 0.000 2.400 125 K HA -0.000 4.320 4.320 0.001 0.000 0.194 125 K C 0.245 176.819 176.600 -0.043 0.000 1.033 125 K CA 0.145 56.400 56.287 -0.054 0.000 1.021 125 K CB 0.380 32.841 32.500 -0.065 0.000 0.808 125 K HN 0.059 nan 8.250 nan 0.000 0.505 126 D N 1.813 122.185 120.400 -0.047 0.000 2.427 126 D HA 0.004 4.644 4.640 0.001 0.000 0.226 126 D C 0.840 177.118 176.300 -0.037 0.000 1.076 126 D CA -0.158 53.823 54.000 -0.032 0.000 0.849 126 D CB 0.988 41.774 40.800 -0.023 0.000 1.052 126 D HN 0.183 nan 8.370 nan 0.000 0.515 127 E N 2.514 122.697 120.200 -0.028 0.000 2.409 127 E HA -0.138 4.212 4.350 0.001 0.000 0.198 127 E C 0.225 176.798 176.600 -0.044 0.000 1.024 127 E CA 0.626 57.005 56.400 -0.035 0.000 0.861 127 E CB -0.027 29.659 29.700 -0.024 0.000 0.788 127 E HN 0.302 nan 8.360 nan 0.000 0.521 128 N N 0.758 119.441 118.700 -0.029 0.000 2.336 128 N HA 0.142 4.882 4.740 0.001 0.000 0.189 128 N C 0.026 175.497 175.510 -0.066 0.000 1.113 128 N CA 0.259 53.293 53.050 -0.026 0.000 0.858 128 N CB 0.700 39.214 38.487 0.045 0.000 0.970 128 N HN 0.255 nan 8.380 nan 0.000 0.471 129 I N 1.813 122.334 120.570 -0.082 0.000 2.315 129 I HA 0.047 4.218 4.170 0.001 0.000 0.291 129 I C 1.386 177.377 176.117 -0.211 0.000 1.006 129 I CA -0.442 60.782 61.300 -0.127 0.000 1.265 129 I CB 1.750 39.698 38.000 -0.087 0.000 1.387 129 I HN -0.169 nan 8.210 nan 0.000 0.475 130 V N 2.592 122.277 119.914 -0.382 0.000 3.660 130 V HA 0.608 4.728 4.120 0.001 0.000 0.276 130 V C 0.644 176.479 176.094 -0.432 0.000 1.317 130 V CA 0.387 62.412 62.300 -0.458 0.000 1.097 130 V CB -0.353 31.092 31.823 -0.630 0.000 0.863 130 V HN 0.859 nan 8.190 nan 0.000 0.438 134 L N -1.372 119.622 121.223 -0.382 0.000 2.568 134 L HA 0.717 5.057 4.340 0.001 0.000 0.257 134 L C -1.338 175.657 176.870 0.208 0.000 1.024 134 L CA -0.987 53.840 54.840 -0.021 0.000 0.854 134 L CB 1.030 42.999 42.059 -0.149 0.000 1.460 134 L HN 0.602 nan 8.230 nan 0.000 0.409 135 Y N -0.369 120.115 120.300 0.307 0.000 2.485 135 Y HA 0.935 5.485 4.550 0.000 0.000 0.345 135 Y C -0.962 175.041 175.900 0.172 0.000 0.998 135 Y CA -1.604 56.632 58.100 0.227 0.000 1.059 135 Y CB 1.792 40.384 38.460 0.220 0.000 1.234 135 Y HN 0.695 nan 8.280 nan 0.000 0.461 136 V N 2.286 122.369 119.914 0.282 0.000 2.971 136 V HA 0.339 4.459 4.120 0.001 0.000 0.309 136 V C -0.761 175.460 176.094 0.213 0.000 1.130 136 V CA -0.952 61.481 62.300 0.222 0.000 0.964 136 V CB 2.163 34.142 31.823 0.259 0.000 1.029 136 V HN 0.982 nan 8.190 nan 0.000 0.427 137 E N 3.364 123.666 120.200 0.169 0.000 2.481 137 E HA 0.025 4.376 4.350 0.001 0.000 0.263 137 E C 0.482 177.142 176.600 0.101 0.000 0.992 137 E CA 0.135 56.608 56.400 0.123 0.000 0.938 137 E CB 0.714 30.468 29.700 0.090 0.000 0.933 137 E HN 0.525 nan 8.360 nan 0.000 0.453 138 K N 2.262 122.708 120.400 0.078 0.000 2.209 138 K HA -0.175 4.145 4.320 0.001 0.000 0.204 138 K C 1.239 177.865 176.600 0.045 0.000 1.048 138 K CA 1.121 57.444 56.287 0.061 0.000 0.940 138 K CB 0.056 32.581 32.500 0.043 0.000 0.729 138 K HN 0.358 nan 8.250 nan 0.000 0.451 139 E N 0.803 121.026 120.200 0.039 0.000 2.418 139 E HA -0.065 4.285 4.350 0.001 0.000 0.197 139 E C 0.297 176.909 176.600 0.019 0.000 1.026 139 E CA 0.169 56.584 56.400 0.024 0.000 0.862 139 E CB -0.048 29.664 29.700 0.020 0.000 0.799 139 E HN 0.132 nan 8.360 nan 0.000 0.518 140 N N 1.597 120.314 118.700 0.030 0.000 2.402 140 N HA -0.031 4.710 4.740 0.001 0.000 0.259 140 N C 0.856 176.362 175.510 -0.006 0.000 1.167 140 N CA 0.005 53.063 53.050 0.014 0.000 0.949 140 N CB 0.337 38.844 38.487 0.034 0.000 1.212 140 N HN 0.244 nan 8.380 nan 0.000 0.493 141 I N 0.836 121.393 120.570 -0.022 0.000 2.756 141 I HA -0.098 4.072 4.170 0.001 0.000 0.262 141 I C 0.314 176.395 176.117 -0.060 0.000 1.225 141 I CA 1.145 62.426 61.300 -0.032 0.000 1.472 141 I CB -0.075 37.907 38.000 -0.030 0.000 1.094 141 I HN 0.271 nan 8.210 nan 0.000 0.454 142 N N 1.111 119.756 118.700 -0.091 0.000 2.282 142 N HA 0.285 5.026 4.740 0.001 0.000 0.185 142 N C 1.883 177.256 175.510 -0.229 0.000 1.099 142 N CA 0.575 53.536 53.050 -0.148 0.000 0.878 142 N CB 0.306 38.695 38.487 -0.164 0.000 0.993 142 N HN 0.375 nan 8.380 nan 0.000 0.481 143 A N 1.722 124.418 122.820 -0.206 0.000 1.883 143 A HA -0.204 4.116 4.320 0.001 0.000 0.217 143 A C 2.060 179.458 177.584 -0.310 0.000 1.186 143 A CA 1.428 53.256 52.037 -0.349 0.000 0.624 143 A CB -0.420 18.553 19.000 -0.045 0.000 0.822 143 A HN 0.174 nan 8.150 nan 0.000 0.444 144 K N -0.502 119.846 120.400 -0.087 0.000 2.009 144 K HA -0.152 4.168 4.320 0.001 0.000 0.210 144 K C 2.197 178.759 176.600 -0.063 0.000 1.049 144 K CA 1.415 57.699 56.287 -0.006 0.000 0.929 144 K CB -0.340 32.176 32.500 0.026 0.000 0.714 144 K HN 0.398 nan 8.250 nan 0.000 0.440 145 A N 0.217 122.968 122.820 -0.114 0.000 1.898 145 A HA -0.133 4.188 4.320 0.001 0.000 0.216 145 A C 2.196 179.663 177.584 -0.194 0.000 1.181 145 A CA 2.129 54.094 52.037 -0.119 0.000 0.620 145 A CB -0.972 17.958 19.000 -0.118 0.000 0.819 145 A HN 0.415 nan 8.150 nan 0.000 0.442 146 T N -0.902 113.453 114.554 -0.333 0.000 2.684 146 T HA -0.156 4.195 4.350 0.001 0.000 0.267 146 T C 1.759 176.221 174.700 -0.397 0.000 1.036 146 T CA 1.942 63.764 62.100 -0.462 0.000 1.148 146 T CB -0.450 67.993 68.868 -0.709 0.000 0.863 146 T HN 0.549 nan 8.240 nan 0.000 0.436 147 Y N 1.266 121.443 120.300 -0.205 0.000 2.263 147 Y HA 0.069 4.619 4.550 0.001 0.000 0.292 147 Y C 2.506 178.242 175.900 -0.273 0.000 1.130 147 Y CA 0.173 58.129 58.100 -0.241 0.000 1.179 147 Y CB -0.770 37.600 38.460 -0.150 0.000 0.998 147 Y HN 0.211 nan 8.280 nan 0.000 0.532 148 E N -0.147 120.010 120.200 -0.071 0.000 2.118 148 E HA -0.157 4.193 4.350 0.001 0.000 0.195 148 E C 2.298 178.837 176.600 -0.102 0.000 0.992 148 E CA 1.587 57.916 56.400 -0.119 0.000 0.804 148 E CB -0.233 29.505 29.700 0.062 0.000 0.741 148 E HN 0.194 nan 8.360 nan 0.000 0.458 149 S N -0.354 115.290 115.700 -0.093 0.000 2.474 149 S HA -0.020 4.451 4.470 0.001 0.000 0.235 149 S C 1.253 175.806 174.600 -0.079 0.000 0.997 149 S CA 0.550 58.705 58.200 -0.076 0.000 0.949 149 S CB 0.034 63.174 63.200 -0.101 0.000 0.766 149 S HN 0.199 nan 8.310 nan 0.000 0.517 150 L N 1.208 122.361 121.223 -0.116 0.000 2.700 150 L HA 0.240 4.580 4.340 0.001 0.000 0.234 150 L C -0.166 176.645 176.870 -0.098 0.000 1.156 150 L CA -0.311 54.480 54.840 -0.082 0.000 0.946 150 L CB -0.434 41.548 42.059 -0.129 0.000 1.216 150 L HN 0.166 nan 8.230 nan 0.000 0.493 154 E N 1.469 121.797 120.200 0.213 0.000 2.384 154 E HA 0.340 4.691 4.350 0.001 0.000 0.266 154 E C -0.791 175.865 176.600 0.094 0.000 1.012 154 E CA -0.067 56.413 56.400 0.134 0.000 0.901 154 E CB 0.522 30.294 29.700 0.119 0.000 0.967 154 E HN 0.605 nan 8.360 nan 0.000 0.435 155 C N 3.286 122.633 119.300 0.077 0.000 2.403 155 C HA 0.145 4.606 4.460 0.001 0.000 0.361 155 C C 0.711 175.651 174.990 -0.083 0.000 1.274 155 C CA -0.429 58.593 59.018 0.006 0.000 2.433 155 C CB 0.627 28.453 27.740 0.143 0.000 2.323 155 C HN 0.808 nan 8.230 nan 0.000 0.614 156 D N -0.064 120.140 120.400 -0.327 0.000 3.072 156 D HA 0.284 4.925 4.640 0.001 0.000 0.250 156 D C -1.045 175.032 176.300 -0.372 0.000 1.304 156 D CA 0.140 53.963 54.000 -0.296 0.000 0.861 156 D CB -0.509 40.116 40.800 -0.291 0.000 1.062 156 D HN 0.465 nan 8.370 nan 0.000 0.481 157 Y N -0.244 120.088 120.300 0.055 0.000 2.536 157 Y HA 0.464 5.014 4.550 0.000 0.000 0.347 157 Y C 0.618 176.558 175.900 0.067 0.000 1.000 157 Y CA -1.194 56.944 58.100 0.064 0.000 1.051 157 Y CB 1.357 39.855 38.460 0.064 0.000 1.259 157 Y HN -0.141 nan 8.280 nan 0.000 0.468 161 E N 0.917 121.179 120.200 0.103 0.000 2.390 161 E HA 0.488 4.838 4.350 0.001 0.000 0.277 161 E C -2.250 174.422 176.600 0.120 0.000 0.939 161 E CA -1.098 55.339 56.400 0.062 0.000 0.769 161 E CB 2.957 32.639 29.700 -0.031 0.000 1.251 161 E HN 0.474 nan 8.360 nan 0.000 0.450 162 Y N 1.257 121.545 120.300 -0.020 0.000 2.341 162 Y HA 0.376 4.926 4.550 0.001 0.000 0.337 162 Y C -0.597 175.276 175.900 -0.046 0.000 1.014 162 Y CA -1.145 56.939 58.100 -0.026 0.000 1.111 162 Y CB 1.847 40.287 38.460 -0.033 0.000 1.194 162 Y HN 0.730 nan 8.280 nan 0.000 0.462 163 E N 4.871 124.685 120.200 -0.644 0.000 2.029 163 E HA 0.265 4.616 4.350 0.001 0.000 0.276 163 E C -1.214 174.784 176.600 -1.003 0.000 1.163 163 E CA -0.167 55.873 56.400 -0.599 0.000 0.909 163 E CB -0.080 29.417 29.700 -0.337 0.000 1.046 163 E HN 0.559 nan 8.360 nan 0.000 0.406 164 V N 6.418 125.886 119.914 -0.743 0.000 2.493 164 V HA -0.016 4.104 4.120 0.001 0.000 0.292 164 V C 0.433 176.257 176.094 -0.449 0.000 1.016 164 V CA -0.042 61.878 62.300 -0.633 0.000 1.097 164 V CB 0.173 31.721 31.823 -0.459 0.000 0.947 164 V HN 0.605 nan 8.190 nan 0.000 0.479 165 I N 5.992 126.373 120.570 -0.314 0.000 2.291 165 I HA 0.282 4.453 4.170 0.001 0.000 0.292 165 I C 0.627 176.724 176.117 -0.033 0.000 1.064 165 I CA -0.118 61.105 61.300 -0.129 0.000 1.269 165 I CB -0.108 37.864 38.000 -0.046 0.000 1.418 165 I HN 0.580 nan 8.210 nan 0.000 0.485 166 H N 0.000 119.053 119.070 -0.028 0.000 2.539 166 H HA 0.000 4.556 4.556 0.000 0.000 0.296 166 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 166 H CB 0.000 29.753 29.762 -0.016 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496