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 2w51_1_A DATA FIRST_RESID 1 DATA SEQUENCE LRPGDcEVcI SYLGRFYQDL KDRDVTFSPA TIENELIKFc REARGKENRL DATA SEQUENCE cYYIGATDDA ATKIINEVSK PLAHHIPVEK IcEKLKKKDS QIcELKYDKQ DATA SEQUENCE IDLSTVDLKK LRVKELKKIL DDWGETCKGC AEKSDYI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.879 176.870 0.015 0.000 1.165 1 L CA 0.000 54.848 54.840 0.014 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 R N 1.754 122.262 120.500 0.014 0.000 2.707 2 R HA 0.322 4.660 4.340 -0.004 0.000 0.270 2 R C -2.205 174.108 176.300 0.021 0.000 1.083 2 R CA -1.213 54.896 56.100 0.015 0.000 1.182 2 R CB -0.052 30.255 30.300 0.012 0.000 1.084 2 R HN -0.028 nan 8.270 nan 0.000 0.528 3 P HA 0.150 nan 4.420 nan 0.000 0.292 3 P C -0.070 177.248 177.300 0.030 0.000 1.287 3 P CA -0.204 62.913 63.100 0.028 0.000 0.800 3 P CB 1.344 33.060 31.700 0.026 0.000 0.945 4 G N 1.586 110.409 108.800 0.039 0.000 2.137 4 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.237 4 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.237 4 G C -0.159 174.761 174.900 0.033 0.000 1.002 4 G CA -0.208 44.918 45.100 0.043 0.000 0.702 4 G HN 0.624 nan 8.290 nan 0.000 0.515 5 D N -0.761 119.657 120.400 0.030 0.000 2.229 5 D HA 0.445 5.083 4.640 -0.004 0.000 0.249 5 D C 1.542 177.856 176.300 0.023 0.000 1.027 5 D CA 0.220 54.232 54.000 0.020 0.000 0.923 5 D CB 1.163 41.972 40.800 0.016 0.000 1.174 5 D HN 0.658 nan 8.370 nan 0.000 0.443 6 c N 2.112 120.718 118.600 0.011 0.000 3.447 6 c HA -0.155 4.412 4.570 -0.004 0.000 0.270 6 c C 1.890 175.994 174.090 0.023 0.000 1.417 6 c CA 0.323 56.658 56.329 0.011 0.000 2.101 6 c CB -2.293 40.231 42.510 0.022 0.000 1.375 6 c HN 0.759 nan 8.230 nan 0.000 0.564 7 E N 0.304 120.509 120.200 0.007 0.000 2.051 7 E HA -0.180 4.167 4.350 -0.004 0.000 0.192 7 E C 1.856 178.475 176.600 0.033 0.000 0.991 7 E CA 1.929 58.353 56.400 0.041 0.000 0.799 7 E CB 0.123 29.846 29.700 0.039 0.000 0.748 7 E HN 0.650 nan 8.360 nan 0.000 0.449 8 V N 0.548 120.366 119.914 -0.160 0.000 2.379 8 V HA -0.259 3.859 4.120 -0.004 0.000 0.245 8 V C 2.578 178.703 176.094 0.050 0.000 1.044 8 V CA 1.454 63.599 62.300 -0.259 0.000 1.036 8 V CB -0.469 31.052 31.823 -0.503 0.000 0.664 8 V HN 0.577 nan 8.190 nan 0.000 0.453 9 c N 0.184 118.810 118.600 0.043 0.000 2.413 9 c HA -0.182 4.385 4.570 -0.004 0.000 0.276 9 c C 2.569 176.758 174.090 0.164 0.000 1.236 9 c CA 1.422 57.816 56.329 0.107 0.000 1.735 9 c CB -0.907 41.642 42.510 0.066 0.000 2.031 9 c HN 0.561 nan 8.230 nan 0.000 0.474 10 I N 0.274 120.929 120.570 0.141 0.000 2.286 10 I HA -0.112 4.055 4.170 -0.004 0.000 0.245 10 I C 2.804 179.040 176.117 0.199 0.000 1.104 10 I CA 1.667 63.056 61.300 0.149 0.000 1.397 10 I CB -0.522 37.546 38.000 0.115 0.000 1.072 10 I HN 0.386 nan 8.210 nan 0.000 0.417 11 S N 0.156 116.007 115.700 0.252 0.000 2.356 11 S HA -0.258 4.210 4.470 -0.004 0.000 0.223 11 S C 2.214 177.014 174.600 0.333 0.000 1.032 11 S CA 1.391 59.772 58.200 0.302 0.000 1.005 11 S CB -0.408 63.059 63.200 0.444 0.000 0.867 11 S HN 0.467 nan 8.310 nan 0.000 0.449 12 Y N 1.612 122.068 120.300 0.260 0.000 2.200 12 Y HA 0.110 4.657 4.550 -0.004 0.000 0.290 12 Y C 1.961 178.037 175.900 0.293 0.000 1.137 12 Y CA 1.618 59.893 58.100 0.292 0.000 1.163 12 Y CB -0.191 38.419 38.460 0.251 0.000 0.988 12 Y HN 0.247 nan 8.280 nan 0.000 0.518 13 L N -1.219 120.198 121.223 0.323 0.000 2.240 13 L HA -0.033 4.304 4.340 -0.004 0.000 0.211 13 L C 2.605 179.614 176.870 0.231 0.000 1.106 13 L CA 0.869 55.865 54.840 0.261 0.000 0.793 13 L CB -1.027 41.177 42.059 0.241 0.000 0.927 13 L HN 0.329 nan 8.230 nan 0.000 0.446 14 G N 0.167 109.091 108.800 0.206 0.000 2.418 14 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.217 14 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.217 14 G C 1.778 176.769 174.900 0.152 0.000 1.158 14 G CA 0.323 45.546 45.100 0.204 0.000 0.771 14 G HN 0.275 nan 8.290 nan 0.000 0.545 15 R N -1.014 119.554 120.500 0.113 0.000 2.115 15 R HA 0.068 4.406 4.340 -0.004 0.000 0.226 15 R C 2.216 178.487 176.300 -0.048 0.000 1.100 15 R CA 0.736 56.877 56.100 0.069 0.000 0.980 15 R CB -0.387 29.991 30.300 0.129 0.000 0.875 15 R HN 0.411 nan 8.270 nan 0.000 0.445 16 F N 0.751 120.472 119.950 -0.382 0.000 2.113 16 F HA -0.255 4.270 4.527 -0.004 0.000 0.297 16 F C 2.158 177.758 175.800 -0.333 0.000 1.103 16 F CA 1.139 58.648 58.000 -0.819 0.000 1.248 16 F CB -0.619 37.897 39.000 -0.806 0.000 0.999 16 F HN -0.042 nan 8.300 nan 0.000 0.475 17 Y N 1.475 121.574 120.300 -0.336 0.000 2.070 17 Y HA -0.260 4.288 4.550 -0.003 0.000 0.280 17 Y C 2.567 178.365 175.900 -0.170 0.000 1.148 17 Y CA 2.259 60.206 58.100 -0.254 0.000 1.125 17 Y CB -1.143 37.302 38.460 -0.024 0.000 0.975 17 Y HN 0.125 nan 8.280 nan 0.000 0.492 18 Q N 0.199 119.821 119.800 -0.296 0.000 2.096 18 Q HA -0.273 4.065 4.340 -0.004 0.000 0.208 18 Q C 2.063 177.910 176.000 -0.256 0.000 0.993 18 Q CA 2.242 57.847 55.803 -0.330 0.000 0.862 18 Q CB -0.865 27.782 28.738 -0.152 0.000 0.915 18 Q HN 0.632 nan 8.270 nan 0.000 0.416 19 D N -0.274 119.991 120.400 -0.225 0.000 2.218 19 D HA -0.091 4.546 4.640 -0.004 0.000 0.204 19 D C 1.989 178.153 176.300 -0.226 0.000 0.976 19 D CA 0.532 54.433 54.000 -0.165 0.000 0.853 19 D CB -0.012 40.744 40.800 -0.073 0.000 0.939 19 D HN 0.146 nan 8.370 nan 0.000 0.481 20 L N 0.097 121.090 121.223 -0.383 0.000 1.994 20 L HA -0.147 4.190 4.340 -0.004 0.000 0.208 20 L C 2.514 179.305 176.870 -0.132 0.000 1.071 20 L CA 1.184 55.789 54.840 -0.392 0.000 0.745 20 L CB -0.403 41.222 42.059 -0.723 0.000 0.892 20 L HN -0.034 nan 8.230 nan 0.000 0.431 21 K N 0.099 120.478 120.400 -0.034 0.000 2.020 21 K HA -0.217 4.100 4.320 -0.004 0.000 0.212 21 K C 1.778 178.354 176.600 -0.040 0.000 1.050 21 K CA 1.967 58.259 56.287 0.008 0.000 0.929 21 K CB -0.413 31.998 32.500 -0.148 0.000 0.714 21 K HN 0.284 nan 8.250 nan 0.000 0.443 22 D N 0.345 120.696 120.400 -0.081 0.000 2.133 22 D HA -0.164 4.474 4.640 -0.004 0.000 0.195 22 D C 1.623 177.901 176.300 -0.036 0.000 0.997 22 D CA 1.304 55.271 54.000 -0.056 0.000 0.840 22 D CB -0.173 40.594 40.800 -0.055 0.000 0.947 22 D HN 0.223 nan 8.370 nan 0.000 0.452 23 R N 0.322 120.797 120.500 -0.043 0.000 2.310 23 R HA 0.040 4.377 4.340 -0.004 0.000 0.202 23 R C -0.217 176.069 176.300 -0.023 0.000 0.933 23 R CA 0.061 56.143 56.100 -0.030 0.000 1.054 23 R CB 0.011 30.292 30.300 -0.032 0.000 0.985 23 R HN -0.009 nan 8.270 nan 0.000 0.489 24 D N 0.894 121.287 120.400 -0.012 0.000 2.927 24 D HA -0.138 4.500 4.640 -0.004 0.000 0.236 24 D C -0.981 175.325 176.300 0.010 0.000 1.163 24 D CA 0.277 54.290 54.000 0.021 0.000 0.801 24 D CB -0.383 40.427 40.800 0.017 0.000 0.975 24 D HN -0.106 nan 8.370 nan 0.000 0.413 25 V N 1.852 121.748 119.914 -0.029 0.000 2.583 25 V HA 0.232 4.349 4.120 -0.004 0.000 0.287 25 V C 1.229 177.299 176.094 -0.040 0.000 1.051 25 V CA -0.201 62.031 62.300 -0.115 0.000 1.010 25 V CB 1.665 33.300 31.823 -0.313 0.000 0.988 25 V HN 0.398 nan 8.190 nan 0.000 0.478 26 T N 6.245 120.783 114.554 -0.027 0.000 2.751 26 T HA 0.123 4.471 4.350 -0.004 0.000 0.279 26 T C 0.004 174.698 174.700 -0.011 0.000 0.941 26 T CA 0.272 62.392 62.100 0.033 0.000 1.192 26 T CB -0.721 68.153 68.868 0.011 0.000 0.883 26 T HN 0.336 nan 8.240 nan 0.000 0.534 27 F N 3.481 123.402 119.950 -0.048 0.000 2.604 27 F HA 0.264 4.788 4.527 -0.005 0.000 0.337 27 F C 1.186 176.920 175.800 -0.109 0.000 1.294 27 F CA 0.059 58.004 58.000 -0.092 0.000 1.066 27 F CB -0.143 38.782 39.000 -0.125 0.000 1.391 27 F HN 0.419 nan 8.300 nan 0.000 0.652 28 S N 4.107 119.789 115.700 -0.030 0.000 2.548 28 S HA 0.459 4.927 4.470 -0.004 0.000 0.276 28 S C -1.889 172.693 174.600 -0.030 0.000 1.129 28 S CA -1.660 56.524 58.200 -0.027 0.000 0.931 28 S CB 1.788 64.980 63.200 -0.013 0.000 1.068 28 S HN 0.075 nan 8.310 nan 0.000 0.480 29 P HA -0.182 nan 4.420 nan 0.000 0.214 29 P C 1.455 178.761 177.300 0.010 0.000 1.172 29 P CA 2.588 65.696 63.100 0.013 0.000 0.925 29 P CB -0.030 31.689 31.700 0.033 0.000 0.793 30 A N -1.271 121.554 122.820 0.008 0.000 1.908 30 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 30 A C 2.210 179.796 177.584 0.003 0.000 1.181 30 A CA 2.788 54.829 52.037 0.008 0.000 0.627 30 A CB -1.935 17.069 19.000 0.008 0.000 0.818 30 A HN 0.249 nan 8.150 nan 0.000 0.445 31 T N 0.525 115.072 114.554 -0.013 0.000 2.643 31 T HA -0.133 4.215 4.350 -0.004 0.000 0.264 31 T C 1.836 176.522 174.700 -0.023 0.000 1.045 31 T CA 1.540 63.623 62.100 -0.029 0.000 1.155 31 T CB -0.533 68.297 68.868 -0.062 0.000 0.863 31 T HN 0.420 nan 8.240 nan 0.000 0.420 32 I N 1.161 121.706 120.570 -0.041 0.000 2.194 32 I HA -0.240 3.928 4.170 -0.004 0.000 0.246 32 I C 2.779 178.976 176.117 0.132 0.000 1.093 32 I CA 1.556 62.875 61.300 0.032 0.000 1.355 32 I CB -0.502 37.503 38.000 0.008 0.000 1.046 32 I HN 0.358 nan 8.210 nan 0.000 0.413 33 E N 0.854 121.088 120.200 0.057 0.000 2.033 33 E HA -0.259 4.088 4.350 -0.004 0.000 0.199 33 E C 1.930 178.549 176.600 0.031 0.000 1.011 33 E CA 1.834 58.253 56.400 0.031 0.000 0.815 33 E CB -0.173 29.538 29.700 0.017 0.000 0.755 33 E HN 0.458 nan 8.360 nan 0.000 0.451 34 N N 0.634 119.356 118.700 0.036 0.000 2.137 34 N HA -0.164 4.573 4.740 -0.004 0.000 0.190 34 N C 1.547 177.100 175.510 0.071 0.000 1.017 34 N CA 1.018 54.092 53.050 0.040 0.000 0.859 34 N CB -0.115 38.389 38.487 0.029 0.000 1.002 34 N HN 0.143 nan 8.380 nan 0.000 0.428 35 E N 0.020 120.288 120.200 0.112 0.000 2.152 35 E HA -0.064 4.283 4.350 -0.004 0.000 0.192 35 E C 1.881 178.628 176.600 0.245 0.000 0.983 35 E CA 0.242 56.771 56.400 0.215 0.000 0.818 35 E CB -0.323 29.511 29.700 0.223 0.000 0.758 35 E HN 0.267 nan 8.360 nan 0.000 0.467 36 L N 0.815 122.041 121.223 0.005 0.000 2.072 36 L HA -0.045 4.293 4.340 -0.004 0.000 0.205 36 L C 2.125 178.944 176.870 -0.085 0.000 1.079 36 L CA 1.219 55.803 54.840 -0.426 0.000 0.752 36 L CB -0.456 41.287 42.059 -0.527 0.000 0.906 36 L HN 0.006 nan 8.230 nan 0.000 0.436 37 I N -0.523 120.040 120.570 -0.012 0.000 2.179 37 I HA -0.330 3.837 4.170 -0.004 0.000 0.242 37 I C 2.356 178.511 176.117 0.063 0.000 1.088 37 I CA 1.466 62.780 61.300 0.024 0.000 1.357 37 I CB -0.455 37.556 38.000 0.018 0.000 1.051 37 I HN 0.197 nan 8.210 nan 0.000 0.409 38 K N -0.025 120.429 120.400 0.091 0.000 2.148 38 K HA -0.162 4.155 4.320 -0.004 0.000 0.204 38 K C 2.104 178.796 176.600 0.154 0.000 1.050 38 K CA 1.324 57.675 56.287 0.107 0.000 0.942 38 K CB -0.236 32.330 32.500 0.110 0.000 0.724 38 K HN 0.163 nan 8.250 nan 0.000 0.446 39 F N 0.922 120.892 119.950 0.034 0.000 2.234 39 F HA -0.178 4.346 4.527 -0.005 0.000 0.299 39 F C 1.913 177.768 175.800 0.093 0.000 1.087 39 F CA 0.906 58.938 58.000 0.053 0.000 1.340 39 F CB -0.046 38.957 39.000 0.005 0.000 1.031 39 F HN -0.026 nan 8.300 nan 0.000 0.500 40 c N -0.188 118.512 118.600 0.167 0.000 2.539 40 c HA 0.025 4.593 4.570 -0.004 0.000 0.268 40 c C 2.578 176.683 174.090 0.026 0.000 1.395 40 c CA 0.216 56.616 56.329 0.118 0.000 1.757 40 c CB -1.384 41.176 42.510 0.083 0.000 1.851 40 c HN 0.366 nan 8.230 nan 0.000 0.545 41 R N 1.496 122.001 120.500 0.009 0.000 2.148 41 R HA -0.120 4.217 4.340 -0.004 0.000 0.227 41 R C 2.127 178.407 176.300 -0.033 0.000 1.103 41 R CA 1.425 57.519 56.100 -0.010 0.000 0.983 41 R CB -0.265 30.035 30.300 -0.001 0.000 0.874 41 R HN 0.762 nan 8.270 nan 0.000 0.451 42 E N 0.774 120.933 120.200 -0.067 0.000 2.268 42 E HA -0.046 4.301 4.350 -0.004 0.000 0.195 42 E C 0.055 176.627 176.600 -0.048 0.000 0.995 42 E CA 0.613 56.962 56.400 -0.086 0.000 0.836 42 E CB 0.070 29.655 29.700 -0.191 0.000 0.763 42 E HN 0.187 nan 8.360 nan 0.000 0.491 43 A N 1.523 124.325 122.820 -0.030 0.000 2.409 43 A HA 0.333 4.651 4.320 -0.004 0.000 0.262 43 A C -0.159 177.397 177.584 -0.047 0.000 1.113 43 A CA -0.511 51.507 52.037 -0.031 0.000 0.790 43 A CB 0.417 19.358 19.000 -0.098 0.000 1.046 43 A HN 0.129 nan 8.150 nan 0.000 0.496 44 R N 1.115 121.596 120.500 -0.032 0.000 2.912 44 R HA 0.743 5.080 4.340 -0.004 0.000 0.262 44 R C 0.792 177.074 176.300 -0.029 0.000 1.057 44 R CA 0.138 56.219 56.100 -0.032 0.000 0.981 44 R CB 0.832 31.123 30.300 -0.014 0.000 1.201 44 R HN 1.698 nan 8.270 nan 0.000 0.484 45 G N 1.376 110.158 108.800 -0.029 0.000 2.574 45 G HA2 -0.394 3.563 3.960 -0.004 0.000 0.286 45 G HA3 -0.394 3.563 3.960 -0.004 0.000 0.286 45 G C 0.550 175.420 174.900 -0.051 0.000 1.212 45 G CA 0.619 45.707 45.100 -0.019 0.000 0.979 45 G HN 0.558 nan 8.290 nan 0.000 0.557 46 K N 0.869 121.244 120.400 -0.042 0.000 2.228 46 K HA 0.069 4.387 4.320 -0.004 0.000 0.202 46 K C 2.403 178.916 176.600 -0.145 0.000 1.051 46 K CA 1.292 57.529 56.287 -0.084 0.000 0.960 46 K CB -0.059 32.380 32.500 -0.101 0.000 0.743 46 K HN 0.619 nan 8.250 nan 0.000 0.458 47 E N 1.099 121.207 120.200 -0.154 0.000 2.077 47 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 47 E C 1.814 178.180 176.600 -0.391 0.000 0.989 47 E CA 1.291 57.491 56.400 -0.335 0.000 0.800 47 E CB -0.118 29.429 29.700 -0.255 0.000 0.746 47 E HN 0.271 nan 8.360 nan 0.000 0.452 48 N N 0.993 119.556 118.700 -0.229 0.000 2.188 48 N HA -0.155 4.582 4.740 -0.004 0.000 0.184 48 N C 1.722 177.115 175.510 -0.194 0.000 1.018 48 N CA 1.114 54.053 53.050 -0.184 0.000 0.858 48 N CB 0.101 38.512 38.487 -0.126 0.000 0.989 48 N HN -0.026 nan 8.380 nan 0.000 0.426 49 R N -0.459 119.915 120.500 -0.211 0.000 2.092 49 R HA -0.026 4.311 4.340 -0.004 0.000 0.231 49 R C 2.053 178.149 176.300 -0.340 0.000 1.119 49 R CA 0.986 56.897 56.100 -0.315 0.000 0.970 49 R CB -0.463 29.703 30.300 -0.224 0.000 0.864 49 R HN 0.254 nan 8.270 nan 0.000 0.440 50 L N 0.437 121.565 121.223 -0.158 0.000 2.012 50 L HA -0.251 4.086 4.340 -0.004 0.000 0.210 50 L C 2.009 178.827 176.870 -0.086 0.000 1.073 50 L CA 1.782 56.587 54.840 -0.059 0.000 0.748 50 L CB -0.505 41.471 42.059 -0.138 0.000 0.891 50 L HN 0.222 nan 8.230 nan 0.000 0.431 51 c N -1.319 117.184 118.600 -0.162 0.000 2.411 51 c HA -0.200 4.368 4.570 -0.004 0.000 0.279 51 c C 2.590 176.644 174.090 -0.060 0.000 1.288 51 c CA 0.939 57.211 56.329 -0.095 0.000 1.764 51 c CB -1.252 41.201 42.510 -0.095 0.000 1.974 51 c HN 0.732 nan 8.230 nan 0.000 0.498 52 Y N -0.133 120.029 120.300 -0.230 0.000 2.200 52 Y HA -0.154 4.395 4.550 -0.003 0.000 0.290 52 Y C 2.173 177.989 175.900 -0.140 0.000 1.137 52 Y CA 1.587 59.544 58.100 -0.238 0.000 1.163 52 Y CB -0.594 37.635 38.460 -0.384 0.000 0.988 52 Y HN 0.385 nan 8.280 nan 0.000 0.518 53 Y N 0.473 120.696 120.300 -0.128 0.000 2.373 53 Y HA -0.093 4.455 4.550 -0.003 0.000 0.293 53 Y C 2.248 178.042 175.900 -0.176 0.000 1.129 53 Y CA 0.989 58.978 58.100 -0.185 0.000 1.226 53 Y CB -0.816 37.616 38.460 -0.046 0.000 1.000 53 Y HN 0.343 nan 8.280 nan 0.000 0.549 54 I N -3.177 117.402 120.570 0.015 0.000 3.735 54 I HA 0.396 4.564 4.170 -0.004 0.000 0.310 54 I C 1.429 177.510 176.117 -0.061 0.000 1.270 54 I CA 0.667 61.960 61.300 -0.013 0.000 1.207 54 I CB -0.485 37.520 38.000 0.008 0.000 1.013 54 I HN 0.185 nan 8.210 nan 0.000 0.452 55 G N 1.834 110.559 108.800 -0.125 0.000 2.198 55 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.260 55 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.260 55 G C 0.702 175.555 174.900 -0.078 0.000 1.025 55 G CA 0.276 45.297 45.100 -0.133 0.000 0.769 55 G HN 0.826 nan 8.290 nan 0.000 0.507 56 A N -0.402 122.380 122.820 -0.064 0.000 2.415 56 A HA 0.598 4.915 4.320 -0.004 0.000 0.248 56 A C 1.334 178.909 177.584 -0.015 0.000 1.299 56 A CA 1.395 53.410 52.037 -0.037 0.000 0.899 56 A CB -0.075 18.902 19.000 -0.040 0.000 0.997 56 A HN 1.383 nan 8.150 nan 0.000 0.506 57 T N -2.366 112.183 114.554 -0.009 0.000 2.945 57 T HA 0.420 4.768 4.350 -0.004 0.000 0.286 57 T C -0.655 174.061 174.700 0.027 0.000 1.025 57 T CA -0.780 61.336 62.100 0.026 0.000 1.039 57 T CB 1.407 70.328 68.868 0.089 0.000 1.068 57 T HN 0.126 nan 8.240 nan 0.000 0.497 58 D N 1.497 121.913 120.400 0.027 0.000 2.371 58 D HA 0.392 5.029 4.640 -0.004 0.000 0.256 58 D C 0.697 177.016 176.300 0.032 0.000 1.193 58 D CA 1.824 55.838 54.000 0.022 0.000 0.881 58 D CB 0.060 40.869 40.800 0.015 0.000 1.143 58 D HN 1.047 nan 8.370 nan 0.000 0.473 59 D N 1.082 121.498 120.400 0.028 0.000 2.862 59 D HA 0.041 4.679 4.640 -0.004 0.000 0.218 59 D C 0.361 176.683 176.300 0.037 0.000 1.034 59 D CA 0.197 54.218 54.000 0.035 0.000 0.797 59 D CB -1.674 39.153 40.800 0.046 0.000 1.027 59 D HN 0.703 nan 8.370 nan 0.000 0.438 60 A N -0.702 122.128 122.820 0.016 0.000 2.608 60 A HA 0.518 4.835 4.320 -0.004 0.000 0.246 60 A C 2.008 179.582 177.584 -0.016 0.000 0.998 60 A CA 1.709 53.744 52.037 -0.004 0.000 0.796 60 A CB -0.341 18.654 19.000 -0.008 0.000 0.895 60 A HN 2.236 nan 8.150 nan 0.000 0.508 61 A N 3.454 126.235 122.820 -0.065 0.000 1.994 61 A HA 0.348 4.665 4.320 -0.004 0.000 0.202 61 A C 1.322 178.865 177.584 -0.070 0.000 1.286 61 A CA 1.963 53.932 52.037 -0.113 0.000 0.653 61 A CB -0.797 18.026 19.000 -0.296 0.000 0.926 61 A HN 0.946 nan 8.150 nan 0.000 0.494 62 T N -1.873 112.633 114.554 -0.079 0.000 2.633 62 T HA 0.384 4.732 4.350 -0.004 0.000 0.262 62 T C 0.354 175.031 174.700 -0.040 0.000 0.920 62 T CA -0.676 61.396 62.100 -0.047 0.000 1.062 62 T CB 0.840 69.683 68.868 -0.041 0.000 1.390 62 T HN 0.246 nan 8.240 nan 0.000 0.549 63 K N 1.174 121.558 120.400 -0.027 0.000 2.476 63 K HA 0.190 4.508 4.320 -0.004 0.000 0.196 63 K C 1.379 177.967 176.600 -0.019 0.000 1.025 63 K CA 0.022 56.298 56.287 -0.019 0.000 1.138 63 K CB -0.111 32.383 32.500 -0.011 0.000 0.860 63 K HN 0.369 nan 8.250 nan 0.000 0.515 64 I N 0.933 121.486 120.570 -0.029 0.000 2.657 64 I HA -0.256 3.912 4.170 -0.004 0.000 0.261 64 I C 2.100 178.206 176.117 -0.018 0.000 1.212 64 I CA 1.063 62.348 61.300 -0.025 0.000 1.453 64 I CB -0.836 37.142 38.000 -0.035 0.000 1.092 64 I HN 0.220 nan 8.210 nan 0.000 0.452 65 I N 1.451 122.008 120.570 -0.022 0.000 2.335 65 I HA -0.327 3.840 4.170 -0.004 0.000 0.251 65 I C 2.043 178.160 176.117 0.001 0.000 1.129 65 I CA 1.482 62.773 61.300 -0.015 0.000 1.402 65 I CB -0.148 37.839 38.000 -0.022 0.000 1.069 65 I HN 0.301 nan 8.210 nan 0.000 0.424 66 N N 0.451 119.153 118.700 0.003 0.000 2.205 66 N HA -0.195 4.542 4.740 -0.004 0.000 0.186 66 N C 1.325 176.847 175.510 0.019 0.000 1.015 66 N CA 1.092 54.151 53.050 0.014 0.000 0.862 66 N CB -0.002 38.492 38.487 0.011 0.000 0.986 66 N HN 0.388 nan 8.380 nan 0.000 0.429 67 E N 0.192 120.399 120.200 0.011 0.000 2.409 67 E HA -0.064 4.283 4.350 -0.004 0.000 0.198 67 E C 1.474 178.087 176.600 0.022 0.000 1.024 67 E CA 0.537 56.944 56.400 0.013 0.000 0.861 67 E CB 0.250 29.952 29.700 0.004 0.000 0.788 67 E HN 0.305 nan 8.360 nan 0.000 0.521 68 V N 0.704 120.635 119.914 0.028 0.000 2.743 68 V HA -0.120 3.997 4.120 -0.004 0.000 0.237 68 V C 2.474 178.605 176.094 0.062 0.000 1.113 68 V CA 1.356 63.682 62.300 0.045 0.000 1.141 68 V CB 0.085 31.932 31.823 0.040 0.000 0.873 68 V HN 0.290 nan 8.190 nan 0.000 0.486 69 S N 0.196 115.930 115.700 0.057 0.000 2.383 69 S HA -0.168 4.300 4.470 -0.004 0.000 0.227 69 S C 1.900 176.539 174.600 0.065 0.000 1.026 69 S CA 1.261 59.503 58.200 0.069 0.000 0.981 69 S CB -0.329 62.903 63.200 0.053 0.000 0.818 69 S HN 0.535 nan 8.310 nan 0.000 0.472 70 K N 1.829 122.270 120.400 0.069 0.000 1.985 70 K HA -0.000 4.317 4.320 -0.004 0.000 0.210 70 K C -0.524 176.165 176.600 0.149 0.000 1.047 70 K CA 1.586 57.938 56.287 0.109 0.000 0.932 70 K CB -1.329 31.222 32.500 0.085 0.000 0.716 70 K HN 0.389 nan 8.250 nan 0.000 0.439 71 P HA -0.166 nan 4.420 nan 0.000 0.218 71 P C 1.515 178.840 177.300 0.042 0.000 1.149 71 P CA 1.047 64.192 63.100 0.075 0.000 0.817 71 P CB 0.046 31.765 31.700 0.032 0.000 0.785 72 L N 0.291 121.526 121.223 0.019 0.000 2.083 72 L HA -0.063 4.275 4.340 -0.004 0.000 0.209 72 L C 2.558 179.394 176.870 -0.057 0.000 1.083 72 L CA 1.845 56.666 54.840 -0.031 0.000 0.752 72 L CB -1.526 40.562 42.059 0.049 0.000 0.899 72 L HN -0.094 nan 8.230 nan 0.000 0.433 73 A N -1.990 120.819 122.820 -0.018 0.000 2.070 73 A HA -0.190 4.128 4.320 -0.004 0.000 0.220 73 A C 1.479 178.825 177.584 -0.396 0.000 1.159 73 A CA 1.409 53.367 52.037 -0.132 0.000 0.656 73 A CB -0.711 18.206 19.000 -0.138 0.000 0.800 73 A HN 0.648 nan 8.150 nan 0.000 0.453 74 H N -1.536 117.478 119.070 -0.094 0.000 2.472 74 H HA 0.140 4.694 4.556 -0.004 0.000 0.287 74 H C -0.427 174.891 175.328 -0.017 0.000 1.112 74 H CA -0.194 55.833 56.048 -0.035 0.000 1.021 74 H CB -0.190 29.574 29.762 0.003 0.000 1.635 74 H HN 0.626 nan 8.280 nan 0.000 0.559 75 H N 0.185 119.232 119.070 -0.039 0.000 2.690 75 H HA -0.158 4.396 4.556 -0.004 0.000 0.309 75 H C 0.281 175.547 175.328 -0.105 0.000 1.138 75 H CA 0.374 56.341 56.048 -0.135 0.000 1.142 75 H CB -1.403 28.279 29.762 -0.135 0.000 1.410 75 H HN 0.347 nan 8.280 nan 0.000 0.409 76 I N 2.689 123.249 120.570 -0.017 0.000 2.471 76 I HA 0.074 4.242 4.170 -0.004 0.000 0.286 76 I C -1.286 174.786 176.117 -0.074 0.000 1.079 76 I CA -2.098 59.190 61.300 -0.020 0.000 1.398 76 I CB 0.209 38.207 38.000 -0.003 0.000 1.403 76 I HN -0.087 nan 8.210 nan 0.000 0.530 77 P HA -0.040 nan 4.420 nan 0.000 0.263 77 P C 1.166 178.438 177.300 -0.048 0.000 1.175 77 P CA 0.067 63.135 63.100 -0.054 0.000 0.761 77 P CB 0.916 32.609 31.700 -0.011 0.000 0.794 78 V N 2.771 122.655 119.914 -0.051 0.000 2.568 78 V HA -0.229 3.889 4.120 -0.004 0.000 0.253 78 V C 2.293 178.406 176.094 0.031 0.000 1.072 78 V CA 1.957 64.255 62.300 -0.004 0.000 1.084 78 V CB -1.091 30.756 31.823 0.040 0.000 0.676 78 V HN 0.535 nan 8.190 nan 0.000 0.469 79 E N 0.509 120.728 120.200 0.031 0.000 2.072 79 E HA -0.146 4.201 4.350 -0.004 0.000 0.191 79 E C 2.504 179.118 176.600 0.023 0.000 0.985 79 E CA 1.784 58.204 56.400 0.035 0.000 0.801 79 E CB -0.402 29.319 29.700 0.034 0.000 0.750 79 E HN 0.658 nan 8.360 nan 0.000 0.452 80 K N 1.034 121.442 120.400 0.013 0.000 2.057 80 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 80 K C 1.924 178.529 176.600 0.009 0.000 1.049 80 K CA 1.670 57.961 56.287 0.008 0.000 0.931 80 K CB -1.182 31.319 32.500 0.002 0.000 0.714 80 K HN 0.145 nan 8.250 nan 0.000 0.440 81 I N 0.434 121.010 120.570 0.011 0.000 2.163 81 I HA -0.317 3.850 4.170 -0.004 0.000 0.243 81 I C 2.597 178.729 176.117 0.024 0.000 1.085 81 I CA 1.326 62.637 61.300 0.017 0.000 1.347 81 I CB -0.505 37.509 38.000 0.022 0.000 1.044 81 I HN 0.388 nan 8.210 nan 0.000 0.408 82 c N 0.384 119.003 118.600 0.032 0.000 2.432 82 c HA -0.112 4.456 4.570 -0.004 0.000 0.280 82 c C 2.730 176.831 174.090 0.018 0.000 1.353 82 c CA 0.590 56.938 56.329 0.033 0.000 1.766 82 c CB -1.054 41.484 42.510 0.046 0.000 1.924 82 c HN 0.512 nan 8.230 nan 0.000 0.509 83 E N 1.580 121.789 120.200 0.015 0.000 2.047 83 E HA -0.168 4.180 4.350 -0.004 0.000 0.191 83 E C 2.507 179.108 176.600 0.002 0.000 0.987 83 E CA 1.702 58.107 56.400 0.008 0.000 0.799 83 E CB -0.053 29.652 29.700 0.008 0.000 0.752 83 E HN 0.605 nan 8.360 nan 0.000 0.449 84 K N 0.877 121.279 120.400 0.002 0.000 2.148 84 K HA -0.075 4.242 4.320 -0.004 0.000 0.204 84 K C 2.021 178.618 176.600 -0.005 0.000 1.050 84 K CA 1.304 57.590 56.287 -0.002 0.000 0.942 84 K CB -1.000 31.500 32.500 -0.001 0.000 0.724 84 K HN 0.156 nan 8.250 nan 0.000 0.446 85 L N 0.110 121.332 121.223 -0.001 0.000 2.191 85 L HA -0.148 4.189 4.340 -0.004 0.000 0.212 85 L C 2.838 179.697 176.870 -0.019 0.000 1.103 85 L CA 1.438 56.275 54.840 -0.006 0.000 0.769 85 L CB -0.139 41.923 42.059 0.005 0.000 0.908 85 L HN 0.418 nan 8.230 nan 0.000 0.438 86 K N 0.342 120.732 120.400 -0.018 0.000 2.097 86 K HA -0.198 4.120 4.320 -0.004 0.000 0.206 86 K C 2.088 178.669 176.600 -0.033 0.000 1.049 86 K CA 1.260 57.530 56.287 -0.028 0.000 0.933 86 K CB 0.128 32.616 32.500 -0.019 0.000 0.717 86 K HN 0.247 nan 8.250 nan 0.000 0.442 87 K N 0.263 120.648 120.400 -0.025 0.000 2.025 87 K HA -0.114 4.204 4.320 -0.004 0.000 0.207 87 K C 2.034 178.616 176.600 -0.030 0.000 1.049 87 K CA 1.152 57.424 56.287 -0.025 0.000 0.933 87 K CB 0.057 32.546 32.500 -0.018 0.000 0.714 87 K HN 0.032 nan 8.250 nan 0.000 0.438 88 K N 0.716 121.098 120.400 -0.031 0.000 2.001 88 K HA -0.050 4.267 4.320 -0.004 0.000 0.208 88 K C 0.819 177.388 176.600 -0.050 0.000 1.048 88 K CA 1.036 57.303 56.287 -0.034 0.000 0.932 88 K CB -0.281 32.202 32.500 -0.028 0.000 0.715 88 K HN 0.121 nan 8.250 nan 0.000 0.437 89 D N -0.412 119.948 120.400 -0.066 0.000 2.505 89 D HA 0.200 4.837 4.640 -0.004 0.000 0.249 89 D C 0.259 176.487 176.300 -0.120 0.000 1.082 89 D CA -0.177 53.758 54.000 -0.108 0.000 0.839 89 D CB 1.797 42.511 40.800 -0.144 0.000 1.317 89 D HN -0.111 nan 8.370 nan 0.000 0.497 90 S N 2.692 118.313 115.700 -0.130 0.000 2.371 90 S HA -0.167 4.301 4.470 -0.004 0.000 0.224 90 S C 1.653 176.163 174.600 -0.150 0.000 1.029 90 S CA 0.898 59.030 58.200 -0.113 0.000 0.978 90 S CB -0.035 63.108 63.200 -0.095 0.000 0.833 90 S HN 0.592 nan 8.310 nan 0.000 0.466 91 Q N 0.638 120.284 119.800 -0.257 0.000 2.297 91 Q HA 0.103 4.440 4.340 -0.004 0.000 0.204 91 Q C 1.976 177.816 176.000 -0.268 0.000 0.962 91 Q CA 0.627 56.232 55.803 -0.329 0.000 0.879 91 Q CB -0.489 27.873 28.738 -0.627 0.000 0.947 91 Q HN 0.539 nan 8.270 nan 0.000 0.462 92 I N 0.088 120.523 120.570 -0.225 0.000 2.118 92 I HA -0.357 3.810 4.170 -0.004 0.000 0.241 92 I C 1.920 178.022 176.117 -0.025 0.000 1.070 92 I CA 1.024 62.289 61.300 -0.059 0.000 1.327 92 I CB -0.262 37.721 38.000 -0.027 0.000 1.034 92 I HN 0.292 nan 8.210 nan 0.000 0.405 93 c N -0.004 118.571 118.600 -0.042 0.000 2.562 93 c HA -0.000 4.567 4.570 -0.004 0.000 0.266 93 c C 2.448 176.519 174.090 -0.032 0.000 1.382 93 c CA -0.105 56.208 56.329 -0.026 0.000 1.742 93 c CB -1.098 41.400 42.510 -0.020 0.000 1.812 93 c HN 0.450 nan 8.230 nan 0.000 0.559 94 E N 0.900 121.073 120.200 -0.044 0.000 2.268 94 E HA -0.022 4.325 4.350 -0.004 0.000 0.195 94 E C 0.329 176.911 176.600 -0.029 0.000 0.995 94 E CA 0.514 56.892 56.400 -0.037 0.000 0.836 94 E CB -0.026 29.645 29.700 -0.048 0.000 0.763 94 E HN 0.596 nan 8.360 nan 0.000 0.491 95 L N 1.547 122.750 121.223 -0.033 0.000 2.360 95 L HA 0.256 4.594 4.340 -0.004 0.000 0.276 95 L C -0.145 176.649 176.870 -0.127 0.000 1.121 95 L CA 0.208 55.007 54.840 -0.068 0.000 0.845 95 L CB 0.722 42.740 42.059 -0.068 0.000 1.143 95 L HN -0.111 nan 8.230 nan 0.000 0.452 96 K N 2.550 122.869 120.400 -0.134 0.000 2.469 96 K HA 0.475 4.793 4.320 -0.004 0.000 0.254 96 K C -1.300 175.228 176.600 -0.120 0.000 0.939 96 K CA -0.875 55.334 56.287 -0.130 0.000 0.812 96 K CB 2.124 34.609 32.500 -0.026 0.000 1.301 96 K HN 0.089 nan 8.250 nan 0.000 0.433 97 Y N 0.957 121.280 120.300 0.038 0.000 2.357 97 Y HA 0.023 4.571 4.550 -0.003 0.000 0.340 97 Y C 0.585 176.502 175.900 0.028 0.000 1.260 97 Y CA 0.312 58.433 58.100 0.035 0.000 1.425 97 Y CB 0.538 39.024 38.460 0.043 0.000 1.326 97 Y HN 0.416 nan 8.280 nan 0.000 0.580 98 D N 1.367 121.901 120.400 0.222 0.000 2.225 98 D HA 0.305 4.942 4.640 -0.004 0.000 0.248 98 D C 0.032 176.389 176.300 0.096 0.000 1.096 98 D CA -0.331 53.741 54.000 0.120 0.000 0.863 98 D CB 1.074 41.927 40.800 0.088 0.000 1.156 98 D HN 0.578 nan 8.370 nan 0.000 0.450 99 K N 0.646 121.088 120.400 0.069 0.000 2.185 99 K HA 0.616 4.933 4.320 -0.004 0.000 0.271 99 K C 0.173 176.793 176.600 0.033 0.000 1.013 99 K CA -0.565 55.752 56.287 0.049 0.000 0.943 99 K CB 0.196 32.722 32.500 0.044 0.000 0.998 99 K HN 0.637 nan 8.250 nan 0.000 0.468 100 Q N -0.196 119.618 119.800 0.023 0.000 2.340 100 Q HA 0.746 5.084 4.340 -0.004 0.000 0.268 100 Q C 0.182 176.189 176.000 0.013 0.000 1.031 100 Q CA -0.230 55.582 55.803 0.016 0.000 0.804 100 Q CB 0.519 29.263 28.738 0.010 0.000 1.286 100 Q HN 1.960 nan 8.270 nan 0.000 0.448 101 I N 0.344 120.921 120.570 0.012 0.000 3.276 101 I HA 0.719 4.886 4.170 -0.004 0.000 0.306 101 I C 1.089 177.210 176.117 0.007 0.000 1.060 101 I CA 0.559 61.865 61.300 0.010 0.000 1.133 101 I CB -0.075 37.931 38.000 0.010 0.000 1.473 101 I HN 1.011 nan 8.210 nan 0.000 0.649 102 D N -0.348 120.056 120.400 0.007 0.000 2.269 102 D HA 0.336 4.973 4.640 -0.004 0.000 0.220 102 D C 1.891 178.194 176.300 0.004 0.000 0.962 102 D CA 1.907 55.910 54.000 0.005 0.000 0.884 102 D CB -0.292 40.512 40.800 0.005 0.000 1.023 102 D HN 1.480 nan 8.370 nan 0.000 0.484 103 L N -0.920 120.305 121.223 0.005 0.000 2.145 103 L HA 0.642 4.980 4.340 -0.004 0.000 0.201 103 L C 2.698 179.571 176.870 0.006 0.000 1.075 103 L CA 1.859 56.702 54.840 0.006 0.000 0.773 103 L CB -1.690 40.372 42.059 0.006 0.000 0.936 103 L HN 1.380 nan 8.230 nan 0.000 0.451 104 S N -0.653 115.050 115.700 0.005 0.000 3.486 104 S HA 0.294 4.762 4.470 -0.004 0.000 0.371 104 S C 0.733 175.336 174.600 0.005 0.000 1.001 104 S CA 1.724 59.927 58.200 0.005 0.000 1.164 104 S CB -2.487 60.716 63.200 0.005 0.000 0.911 104 S HN 2.625 nan 8.310 nan 0.000 0.472 105 T N -2.197 112.360 114.554 0.005 0.000 2.853 105 T HA 1.009 5.356 4.350 -0.004 0.000 0.311 105 T C 0.773 175.476 174.700 0.005 0.000 1.307 105 T CA 0.085 62.188 62.100 0.005 0.000 1.019 105 T CB 0.261 69.133 68.868 0.006 0.000 1.264 105 T HN 1.776 nan 8.240 nan 0.000 0.497 106 V N 0.558 120.475 119.914 0.005 0.000 5.415 106 V HA 0.633 4.750 4.120 -0.004 0.000 0.236 106 V C 1.104 177.200 176.094 0.005 0.000 1.312 106 V CA 0.980 63.283 62.300 0.004 0.000 0.815 106 V CB -0.805 31.021 31.823 0.004 0.000 1.250 106 V HN 1.230 nan 8.190 nan 0.000 0.345 107 D N -0.296 120.107 120.400 0.004 0.000 2.359 107 D HA 0.656 5.293 4.640 -0.004 0.000 0.250 107 D C -0.041 176.262 176.300 0.005 0.000 1.264 107 D CA 0.561 54.564 54.000 0.004 0.000 0.911 107 D CB -0.188 40.614 40.800 0.004 0.000 1.056 107 D HN 1.362 nan 8.370 nan 0.000 0.499 108 L N 0.825 122.051 121.223 0.005 0.000 2.739 108 L HA 0.896 5.234 4.340 -0.004 0.000 0.175 108 L C 1.874 178.748 176.870 0.006 0.000 1.140 108 L CA -0.106 54.738 54.840 0.006 0.000 1.033 108 L CB -0.906 41.157 42.059 0.007 0.000 1.834 108 L HN 0.959 nan 8.230 nan 0.000 0.498 109 K N 0.263 120.667 120.400 0.007 0.000 2.379 109 K HA 0.518 4.836 4.320 -0.004 0.000 0.284 109 K C 1.372 177.976 176.600 0.006 0.000 1.044 109 K CA 0.523 56.813 56.287 0.007 0.000 0.974 109 K CB -0.940 31.565 32.500 0.008 0.000 0.962 109 K HN 1.681 nan 8.250 nan 0.000 0.474 110 K N 1.198 121.601 120.400 0.005 0.000 2.173 110 K HA -0.001 4.317 4.320 -0.004 0.000 0.207 110 K C 2.274 178.876 176.600 0.005 0.000 1.046 110 K CA 2.680 58.970 56.287 0.005 0.000 0.929 110 K CB -1.177 31.326 32.500 0.004 0.000 0.720 110 K HN 1.475 nan 8.250 nan 0.000 0.453 111 L N -1.079 120.147 121.223 0.005 0.000 2.590 111 L HA 0.550 4.888 4.340 -0.004 0.000 0.227 111 L C 2.666 179.540 176.870 0.006 0.000 1.099 111 L CA 1.223 56.066 54.840 0.005 0.000 0.872 111 L CB -1.384 40.678 42.059 0.005 0.000 1.088 111 L HN 0.697 nan 8.230 nan 0.000 0.479 112 R N -0.183 120.321 120.500 0.007 0.000 2.200 112 R HA 0.422 4.759 4.340 -0.004 0.000 0.208 112 R C 2.348 178.653 176.300 0.007 0.000 1.033 112 R CA 1.688 57.793 56.100 0.008 0.000 1.000 112 R CB -1.601 28.705 30.300 0.009 0.000 0.906 112 R HN 1.274 nan 8.270 nan 0.000 0.462 113 V N 0.675 120.593 119.914 0.006 0.000 2.568 113 V HA -0.115 4.003 4.120 -0.004 0.000 0.253 113 V C 2.663 178.760 176.094 0.005 0.000 1.072 113 V CA 3.258 65.561 62.300 0.006 0.000 1.084 113 V CB -1.278 30.547 31.823 0.005 0.000 0.676 113 V HN 0.621 nan 8.190 nan 0.000 0.469 114 K N 0.056 120.459 120.400 0.005 0.000 2.057 114 K HA -0.017 4.300 4.320 -0.004 0.000 0.206 114 K C 2.250 178.853 176.600 0.005 0.000 1.050 114 K CA 2.269 58.559 56.287 0.004 0.000 0.935 114 K CB -1.298 31.204 32.500 0.004 0.000 0.715 114 K HN 0.942 nan 8.250 nan 0.000 0.439 115 E N 0.481 120.685 120.200 0.006 0.000 2.106 115 E HA 0.183 4.530 4.350 -0.004 0.000 0.192 115 E C 2.588 179.193 176.600 0.008 0.000 0.984 115 E CA 1.775 58.179 56.400 0.008 0.000 0.806 115 E CB -1.423 28.283 29.700 0.010 0.000 0.750 115 E HN 0.913 nan 8.360 nan 0.000 0.458 116 L N 0.392 121.620 121.223 0.007 0.000 2.042 116 L HA 0.188 4.526 4.340 -0.004 0.000 0.210 116 L C 2.980 179.854 176.870 0.005 0.000 1.076 116 L CA 3.329 58.173 54.840 0.007 0.000 0.749 116 L CB -2.000 40.063 42.059 0.007 0.000 0.893 116 L HN 0.710 nan 8.230 nan 0.000 0.432 117 K N -0.023 120.380 120.400 0.005 0.000 2.426 117 K HA 0.331 4.649 4.320 -0.004 0.000 0.193 117 K C 2.332 178.934 176.600 0.003 0.000 1.028 117 K CA 1.359 57.648 56.287 0.004 0.000 1.047 117 K CB -0.961 31.541 32.500 0.003 0.000 0.821 117 K HN 0.863 nan 8.250 nan 0.000 0.513 118 K N -0.079 120.323 120.400 0.004 0.000 2.242 118 K HA 0.461 4.778 4.320 -0.004 0.000 0.200 118 K C 2.503 179.106 176.600 0.004 0.000 1.050 118 K CA 1.123 57.412 56.287 0.003 0.000 0.981 118 K CB -1.029 31.473 32.500 0.004 0.000 0.795 118 K HN 0.675 nan 8.250 nan 0.000 0.477 119 I N 0.733 121.306 120.570 0.005 0.000 2.286 119 I HA 0.312 4.479 4.170 -0.004 0.000 0.245 119 I C 2.937 179.056 176.117 0.004 0.000 1.104 119 I CA 1.809 63.112 61.300 0.005 0.000 1.397 119 I CB -1.442 36.562 38.000 0.007 0.000 1.072 119 I HN 0.486 nan 8.210 nan 0.000 0.417 120 L N 0.276 121.500 121.223 0.003 0.000 2.622 120 L HA 0.380 4.717 4.340 -0.004 0.000 0.233 120 L C 1.552 178.423 176.870 0.001 0.000 1.156 120 L CA 2.145 56.986 54.840 0.002 0.000 0.866 120 L CB -2.472 39.589 42.059 0.002 0.000 0.980 120 L HN 1.779 nan 8.230 nan 0.000 0.448 121 D N -1.447 118.954 120.400 0.002 0.000 3.082 121 D HA 0.355 4.993 4.640 -0.004 0.000 0.234 121 D C -0.045 176.255 176.300 0.000 0.000 1.159 121 D CA 1.426 55.426 54.000 0.001 0.000 0.875 121 D CB -2.227 38.574 40.800 0.000 0.000 0.946 121 D HN 2.297 nan 8.370 nan 0.000 0.411 122 D N -2.100 118.300 120.400 0.001 0.000 2.736 122 D HA 0.851 5.489 4.640 -0.004 0.000 0.223 122 D C 0.293 176.594 176.300 0.001 0.000 1.231 122 D CA 0.284 54.284 54.000 0.001 0.000 0.818 122 D CB 0.283 41.084 40.800 0.001 0.000 1.587 122 D HN 1.947 nan 8.370 nan 0.000 0.463 123 W N 0.107 121.408 121.300 0.000 0.000 2.266 123 W HA 0.617 5.275 4.660 -0.004 0.000 0.317 123 W C 0.887 177.406 176.519 0.001 0.000 1.310 123 W CA -0.553 56.792 57.345 0.000 0.000 1.207 123 W CB 0.806 30.266 29.460 -0.000 0.000 1.199 123 W HN 1.319 nan 8.180 nan 0.000 0.544 124 G N 1.630 110.431 108.800 0.001 0.000 4.464 124 G HA2 0.471 4.429 3.960 -0.004 0.000 0.297 124 G HA3 0.471 4.429 3.960 -0.004 0.000 0.297 124 G C 0.178 175.079 174.900 0.001 0.000 1.342 124 G CA 0.378 45.478 45.100 0.001 0.000 1.335 124 G HN 1.361 nan 8.290 nan 0.000 0.609 125 E N 0.377 120.577 120.200 0.001 0.000 2.406 125 E HA 0.461 4.808 4.350 -0.004 0.000 0.258 125 E C 1.123 177.723 176.600 0.000 0.000 1.043 125 E CA 0.362 56.762 56.400 0.000 0.000 0.929 125 E CB -1.024 28.676 29.700 0.000 0.000 0.969 125 E HN 1.900 nan 8.360 nan 0.000 0.462 126 T N 0.192 114.746 114.554 0.000 0.000 4.131 126 T HA -0.124 4.224 4.350 -0.004 0.000 0.347 126 T C 0.615 175.315 174.700 0.001 0.000 0.755 126 T CA 0.818 62.918 62.100 0.000 0.000 1.936 126 T CB -2.523 66.345 68.868 0.000 0.000 1.861 126 T HN 1.051 nan 8.240 nan 0.000 0.863 127 C N 0.271 119.572 119.300 0.001 0.000 2.362 127 C HA 0.944 5.402 4.460 -0.004 0.000 0.363 127 C C 1.233 176.224 174.990 0.001 0.000 1.220 127 C CA 0.177 59.196 59.018 0.001 0.000 2.379 127 C CB 1.381 29.122 27.740 0.001 0.000 2.351 127 C HN 1.311 nan 8.230 nan 0.000 0.582 128 K N 0.068 120.469 120.400 0.001 0.000 3.262 128 K HA 0.553 4.871 4.320 -0.004 0.000 0.166 128 K C 0.055 176.656 176.600 0.002 0.000 1.091 128 K CA 0.363 56.651 56.287 0.002 0.000 0.798 128 K CB 0.386 32.887 32.500 0.001 0.000 0.953 128 K HN 2.095 nan 8.250 nan 0.000 0.588 129 G N -0.231 108.570 108.800 0.002 0.000 2.610 129 G HA2 -0.076 3.882 3.960 -0.004 0.000 0.136 129 G HA3 -0.076 3.882 3.960 -0.004 0.000 0.136 129 G C 0.138 175.039 174.900 0.002 0.000 1.070 129 G CA -0.159 44.942 45.100 0.002 0.000 0.812 129 G HN 0.942 nan 8.290 nan 0.000 0.495 130 C N 1.878 121.180 119.300 0.002 0.000 2.534 130 C HA 0.616 5.074 4.460 -0.004 0.000 0.435 130 C C 2.228 177.219 174.990 0.002 0.000 1.329 130 C CA 0.587 59.606 59.018 0.002 0.000 1.675 130 C CB -1.567 26.174 27.740 0.002 0.000 2.384 130 C HN 0.949 nan 8.230 nan 0.000 0.605 131 A N 0.347 123.168 122.820 0.002 0.000 2.066 131 A HA 0.037 4.355 4.320 -0.004 0.000 0.218 131 A C 2.115 179.701 177.584 0.002 0.000 1.157 131 A CA 1.847 53.885 52.037 0.003 0.000 0.670 131 A CB -0.349 18.653 19.000 0.003 0.000 0.804 131 A HN 0.748 nan 8.150 nan 0.000 0.453 132 E N -0.248 119.953 120.200 0.002 0.000 2.118 132 E HA -0.222 4.126 4.350 -0.004 0.000 0.195 132 E C 2.193 178.794 176.600 0.002 0.000 0.992 132 E CA 2.645 59.046 56.400 0.002 0.000 0.804 132 E CB -1.243 28.458 29.700 0.002 0.000 0.741 132 E HN 0.852 nan 8.360 nan 0.000 0.458 133 K N 0.081 120.482 120.400 0.002 0.000 2.025 133 K HA 0.187 4.505 4.320 -0.004 0.000 0.207 133 K C 2.812 179.413 176.600 0.002 0.000 1.049 133 K CA 2.008 58.296 56.287 0.002 0.000 0.933 133 K CB -1.340 31.161 32.500 0.002 0.000 0.714 133 K HN 0.778 nan 8.250 nan 0.000 0.438 134 S N 0.982 116.684 115.700 0.002 0.000 2.387 134 S HA 0.073 4.540 4.470 -0.004 0.000 0.226 134 S C 2.102 176.703 174.600 0.002 0.000 1.026 134 S CA 1.651 59.852 58.200 0.003 0.000 0.972 134 S CB -0.736 62.466 63.200 0.003 0.000 0.814 134 S HN 0.770 nan 8.310 nan 0.000 0.477 135 D N -1.563 118.838 120.400 0.002 0.000 2.336 135 D HA 0.395 5.032 4.640 -0.004 0.000 0.229 135 D C 0.756 177.057 176.300 0.002 0.000 1.061 135 D CA 0.943 54.944 54.000 0.002 0.000 0.875 135 D CB -1.097 39.704 40.800 0.002 0.000 0.904 135 D HN 0.952 nan 8.370 nan 0.000 0.525 136 Y N -1.965 118.336 120.300 0.002 0.000 2.721 136 Y HA 0.650 5.198 4.550 -0.004 0.000 0.251 136 Y C 0.511 176.412 175.900 0.001 0.000 1.136 136 Y CA 0.022 58.123 58.100 0.001 0.000 1.142 136 Y CB -0.556 37.905 38.460 0.001 0.000 1.212 136 Y HN 0.807 nan 8.280 nan 0.000 0.565 137 I N 0.000 120.571 120.570 0.001 0.000 2.984 137 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 137 I CA 0.000 61.301 61.300 0.001 0.000 1.566 137 I CB 0.000 38.001 38.000 0.001 0.000 1.214 137 I HN 0.000 nan 8.210 nan 0.000 0.494