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 1vh0_1_D DATA FIRST_RESID 1 DATA SEQUENCE LKITILAVGK LKEKYWKQAI AEYEKRLGPY TKIDIIEVPD XXXXXXXXXK DATA SEQUENCE EIEQVKEKEG QRILAKIKPQ STVITLEIQG KMLSSEGLAQ ELNQRMTQGQ DATA SEQUENCE SDFVFVIGGS NGLHKDVLQR SNYALSFSKM TFPHQMMRVV LIEQVYRAFK DATA SEQUENCE IMRGEAY 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 0.000 176.981 176.870 0.185 0.000 1.165 1 L CA 0.000 54.953 54.840 0.188 0.000 0.813 1 L CB 0.000 42.162 42.059 0.172 0.000 0.961 2 K N 1.069 121.626 120.400 0.262 0.000 2.507 2 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 2 K C -1.647 175.161 176.600 0.347 0.000 0.943 2 K CA -0.284 56.147 56.287 0.238 0.000 0.808 2 K CB 1.236 33.832 32.500 0.159 0.000 1.142 2 K HN 0.055 nan 8.250 nan 0.000 0.426 3 I N 3.462 124.212 120.570 0.299 0.000 2.406 3 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 3 I C -0.545 175.728 176.117 0.259 0.000 0.999 3 I CA -0.550 60.959 61.300 0.350 0.000 1.124 3 I CB 1.729 39.950 38.000 0.369 0.000 1.289 3 I HN 0.597 nan 8.210 nan 0.000 0.441 4 T N 7.036 121.759 114.554 0.282 0.000 2.881 4 T HA 0.614 4.964 4.350 -0.000 0.000 0.290 4 T C -0.109 174.735 174.700 0.240 0.000 1.000 4 T CA -0.299 61.924 62.100 0.205 0.000 0.978 4 T CB 1.745 70.701 68.868 0.146 0.000 0.997 4 T HN 0.251 nan 8.240 nan 0.000 0.443 5 I N 3.859 124.537 120.570 0.178 0.000 2.371 5 I HA 0.315 4.485 4.170 -0.000 0.000 0.282 5 I C -0.795 175.392 176.117 0.117 0.000 1.031 5 I CA -0.746 60.654 61.300 0.166 0.000 1.180 5 I CB 1.188 39.257 38.000 0.114 0.000 1.336 5 I HN 0.289 nan 8.210 nan 0.000 0.467 6 L N 7.675 128.971 121.223 0.121 0.000 2.287 6 L HA 0.658 4.998 4.340 -0.000 0.000 0.280 6 L C 0.110 177.021 176.870 0.069 0.000 1.055 6 L CA 0.029 54.918 54.840 0.082 0.000 0.863 6 L CB 0.548 42.652 42.059 0.075 0.000 1.245 6 L HN 0.602 nan 8.230 nan 0.000 0.432 7 A N 4.369 127.219 122.820 0.051 0.000 2.337 7 A HA 0.806 5.126 4.320 -0.000 0.000 0.331 7 A C -0.901 176.687 177.584 0.006 0.000 1.137 7 A CA -0.633 51.427 52.037 0.037 0.000 0.807 7 A CB 1.420 20.449 19.000 0.048 0.000 1.250 7 A HN 0.373 nan 8.150 nan 0.000 0.468 8 V N 1.306 121.204 119.914 -0.027 0.000 2.465 8 V HA 0.678 4.798 4.120 -0.000 0.000 0.279 8 V C 0.856 176.840 176.094 -0.183 0.000 1.045 8 V CA 0.970 63.224 62.300 -0.077 0.000 0.938 8 V CB 0.336 32.113 31.823 -0.077 0.000 0.986 8 V HN 2.080 nan 8.190 nan 0.000 0.467 9 G N 3.050 111.755 108.800 -0.158 0.000 2.699 9 G HA2 0.375 4.335 3.960 -0.000 0.000 0.686 9 G HA3 0.375 4.335 3.960 -0.000 0.000 0.686 9 G C -0.687 174.179 174.900 -0.056 0.000 1.301 9 G CA -0.274 44.706 45.100 -0.201 0.000 0.816 9 G HN 1.151 nan 8.290 nan 0.000 0.595 10 K N -0.899 119.504 120.400 0.005 0.000 2.182 10 K HA 1.080 5.400 4.320 -0.000 0.000 0.262 10 K C 0.595 177.269 176.600 0.124 0.000 0.957 10 K CA 0.377 56.697 56.287 0.056 0.000 0.842 10 K CB 1.234 33.754 32.500 0.032 0.000 1.099 10 K HN 2.417 nan 8.250 nan 0.000 0.438 11 L N 2.273 123.560 121.223 0.107 0.000 2.349 11 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 11 L C 1.391 178.299 176.870 0.064 0.000 1.115 11 L CA 0.123 55.020 54.840 0.094 0.000 0.820 11 L CB 0.280 42.364 42.059 0.042 0.000 1.135 11 L HN 1.115 nan 8.230 nan 0.000 0.445 12 K N 0.357 120.790 120.400 0.056 0.000 2.161 12 K HA 0.115 4.434 4.320 -0.000 0.000 0.205 12 K C 0.527 177.108 176.600 -0.032 0.000 1.035 12 K CA 0.397 56.696 56.287 0.021 0.000 0.970 12 K CB 0.290 32.804 32.500 0.023 0.000 0.866 12 K HN 0.825 nan 8.250 nan 0.000 0.461 13 E N 2.664 122.807 120.200 -0.095 0.000 2.729 13 E HA -0.084 4.266 4.350 -0.000 0.000 0.246 13 E C 0.470 176.881 176.600 -0.315 0.000 0.984 13 E CA 0.318 56.516 56.400 -0.337 0.000 0.951 13 E CB 0.758 29.935 29.700 -0.871 0.000 0.914 13 E HN 0.179 nan 8.360 nan 0.000 0.509 14 K N 2.807 123.092 120.400 -0.191 0.000 2.052 14 K HA -0.302 4.018 4.320 -0.000 0.000 0.215 14 K C 2.025 178.573 176.600 -0.086 0.000 1.053 14 K CA 2.313 58.550 56.287 -0.084 0.000 0.934 14 K CB -0.575 31.913 32.500 -0.019 0.000 0.717 14 K HN 0.713 nan 8.250 nan 0.000 0.450 15 Y N -1.539 118.697 120.300 -0.106 0.000 2.207 15 Y HA -0.203 4.346 4.550 -0.001 0.000 0.287 15 Y C 1.962 177.789 175.900 -0.122 0.000 1.156 15 Y CA 0.908 58.903 58.100 -0.174 0.000 1.182 15 Y CB -1.179 37.097 38.460 -0.307 0.000 0.979 15 Y HN 0.103 nan 8.280 nan 0.000 0.521 16 W N 1.264 122.422 121.300 -0.236 0.000 2.436 16 W HA -0.045 4.615 4.660 -0.000 0.000 0.284 16 W C 2.217 178.707 176.519 -0.049 0.000 1.225 16 W CA 0.414 57.701 57.345 -0.096 0.000 1.271 16 W CB 0.020 29.374 29.460 -0.176 0.000 1.114 16 W HN -0.163 nan 8.180 nan 0.000 0.559 17 K N 0.778 121.261 120.400 0.137 0.000 2.026 17 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 17 K C 1.750 178.393 176.600 0.071 0.000 1.048 17 K CA 1.500 57.837 56.287 0.083 0.000 0.929 17 K CB -0.976 31.544 32.500 0.034 0.000 0.713 17 K HN 0.352 nan 8.250 nan 0.000 0.439 18 Q N 0.045 119.879 119.800 0.056 0.000 2.135 18 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 18 Q C 2.088 178.104 176.000 0.027 0.000 0.981 18 Q CA 1.654 57.475 55.803 0.030 0.000 0.856 18 Q CB -0.200 28.552 28.738 0.023 0.000 0.902 18 Q HN 0.358 nan 8.270 nan 0.000 0.425 19 A N 0.714 123.590 122.820 0.094 0.000 1.897 19 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 19 A C 2.001 179.668 177.584 0.139 0.000 1.181 19 A CA 0.858 52.964 52.037 0.114 0.000 0.620 19 A CB -0.486 18.692 19.000 0.296 0.000 0.821 19 A HN 0.408 nan 8.150 nan 0.000 0.443 20 I N -0.725 119.954 120.570 0.182 0.000 2.614 20 I HA -0.145 4.025 4.170 -0.000 0.000 0.258 20 I C 2.409 178.583 176.117 0.094 0.000 1.189 20 I CA 1.037 62.440 61.300 0.171 0.000 1.462 20 I CB 0.044 38.119 38.000 0.125 0.000 1.092 20 I HN 0.313 nan 8.210 nan 0.000 0.442 21 A N -0.178 122.664 122.820 0.037 0.000 1.975 21 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 21 A C 2.197 179.743 177.584 -0.063 0.000 1.170 21 A CA 1.189 53.224 52.037 -0.002 0.000 0.656 21 A CB -0.431 18.567 19.000 -0.004 0.000 0.821 21 A HN 0.544 nan 8.150 nan 0.000 0.449 22 E N -0.940 119.175 120.200 -0.141 0.000 2.051 22 E HA -0.221 4.128 4.350 -0.000 0.000 0.192 22 E C 1.574 177.965 176.600 -0.348 0.000 0.991 22 E CA 1.560 57.786 56.400 -0.291 0.000 0.799 22 E CB -0.331 29.114 29.700 -0.425 0.000 0.748 22 E HN 0.680 nan 8.360 nan 0.000 0.449 23 Y N 0.987 121.226 120.300 -0.102 0.000 2.352 23 Y HA -0.060 4.490 4.550 0.000 0.000 0.292 23 Y C 2.156 177.970 175.900 -0.143 0.000 1.136 23 Y CA 1.215 59.207 58.100 -0.179 0.000 1.227 23 Y CB -0.243 38.152 38.460 -0.108 0.000 0.991 23 Y HN 0.143 nan 8.280 nan 0.000 0.545 24 E N 0.257 120.481 120.200 0.041 0.000 2.058 24 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 24 E C 1.972 178.562 176.600 -0.017 0.000 0.997 24 E CA 1.534 57.948 56.400 0.024 0.000 0.801 24 E CB -0.037 29.678 29.700 0.024 0.000 0.746 24 E HN 0.271 nan 8.360 nan 0.000 0.450 25 K N 0.356 120.724 120.400 -0.055 0.000 2.002 25 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 25 K C 1.995 178.548 176.600 -0.078 0.000 1.048 25 K CA 1.018 57.268 56.287 -0.063 0.000 0.930 25 K CB -0.027 32.429 32.500 -0.073 0.000 0.714 25 K HN -0.046 nan 8.250 nan 0.000 0.438 26 R N 0.573 120.969 120.500 -0.174 0.000 2.119 26 R HA -0.162 4.177 4.340 -0.000 0.000 0.246 26 R C 2.262 178.545 176.300 -0.029 0.000 1.146 26 R CA 1.413 57.355 56.100 -0.262 0.000 0.962 26 R CB -1.023 28.742 30.300 -0.892 0.000 0.863 26 R HN 0.268 nan 8.270 nan 0.000 0.442 27 L N 0.053 121.267 121.223 -0.016 0.000 2.395 27 L HA -0.004 4.336 4.340 -0.000 0.000 0.218 27 L C 2.442 179.363 176.870 0.085 0.000 1.130 27 L CA 0.644 55.549 54.840 0.107 0.000 0.826 27 L CB -0.736 41.351 42.059 0.046 0.000 0.941 27 L HN 0.289 nan 8.230 nan 0.000 0.451 28 G N 1.777 110.595 108.800 0.029 0.000 2.802 28 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.222 28 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.222 28 G C -0.608 174.259 174.900 -0.056 0.000 1.248 28 G CA 1.130 46.223 45.100 -0.012 0.000 0.787 28 G HN 0.284 nan 8.290 nan 0.000 0.643 29 P HA -0.118 nan 4.420 nan 0.000 0.220 29 P C 0.830 177.867 177.300 -0.439 0.000 1.144 29 P CA 1.309 64.238 63.100 -0.285 0.000 0.800 29 P CB -0.186 31.264 31.700 -0.418 0.000 0.772 30 Y N -1.878 118.292 120.300 -0.218 0.000 2.497 30 Y HA 0.276 4.826 4.550 0.000 0.000 0.265 30 Y C 1.270 176.933 175.900 -0.396 0.000 1.111 30 Y CA 0.390 58.268 58.100 -0.371 0.000 1.288 30 Y CB 0.510 38.487 38.460 -0.805 0.000 1.082 30 Y HN -0.096 nan 8.280 nan 0.000 0.536 31 T N -0.683 113.784 114.554 -0.145 0.000 2.843 31 T HA 0.160 4.510 4.350 -0.000 0.000 0.337 31 T C -1.885 172.819 174.700 0.007 0.000 1.754 31 T CA -1.103 60.967 62.100 -0.050 0.000 1.052 31 T CB 1.128 69.962 68.868 -0.056 0.000 1.588 31 T HN -0.012 nan 8.240 nan 0.000 0.493 32 K N 2.639 123.074 120.400 0.058 0.000 2.270 32 K HA 0.659 4.979 4.320 -0.000 0.000 0.276 32 K C -0.700 175.950 176.600 0.084 0.000 1.023 32 K CA -0.559 55.763 56.287 0.057 0.000 0.955 32 K CB 0.532 33.069 32.500 0.063 0.000 0.975 32 K HN 0.565 nan 8.250 nan 0.000 0.471 33 I N 3.797 124.409 120.570 0.071 0.000 2.582 33 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 33 I C -1.896 174.268 176.117 0.079 0.000 1.066 33 I CA -0.527 60.829 61.300 0.093 0.000 1.053 33 I CB 1.708 39.760 38.000 0.087 0.000 1.241 33 I HN 0.856 nan 8.210 nan 0.000 0.421 34 D N 7.935 128.390 120.400 0.093 0.000 2.753 34 D HA 0.382 5.022 4.640 -0.000 0.000 0.224 34 D C -1.356 174.993 176.300 0.081 0.000 1.213 34 D CA -0.449 53.596 54.000 0.075 0.000 0.833 34 D CB 2.211 43.049 40.800 0.062 0.000 1.607 34 D HN 0.223 nan 8.370 nan 0.000 0.463 35 I N 1.019 121.629 120.570 0.066 0.000 2.433 35 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 35 I C -0.059 176.089 176.117 0.052 0.000 1.001 35 I CA -0.859 60.479 61.300 0.064 0.000 1.119 35 I CB 1.311 39.345 38.000 0.056 0.000 1.289 35 I HN 0.456 nan 8.210 nan 0.000 0.438 36 I N 5.133 125.735 120.570 0.052 0.000 2.382 36 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 36 I C 0.153 176.291 176.117 0.034 0.000 1.007 36 I CA -0.468 60.856 61.300 0.040 0.000 1.142 36 I CB 1.288 39.312 38.000 0.040 0.000 1.289 36 I HN 0.492 nan 8.210 nan 0.000 0.453 37 E N 5.776 125.993 120.200 0.028 0.000 2.167 37 E HA 0.282 4.632 4.350 -0.000 0.000 0.284 37 E C -0.468 176.138 176.600 0.009 0.000 1.016 37 E CA -0.515 55.897 56.400 0.020 0.000 0.817 37 E CB 2.007 31.721 29.700 0.023 0.000 1.080 37 E HN 0.466 nan 8.360 nan 0.000 0.397 38 V N 2.048 121.962 119.914 0.000 0.000 2.439 38 V HA 0.436 4.556 4.120 -0.000 0.000 0.282 38 V C -2.356 173.725 176.094 -0.022 0.000 1.039 38 V CA -2.605 59.691 62.300 -0.008 0.000 0.913 38 V CB 0.857 32.676 31.823 -0.008 0.000 0.983 38 V HN 0.469 nan 8.190 nan 0.000 0.460 39 P HA 0.062 nan 4.420 nan 0.000 0.264 39 P C -0.094 177.182 177.300 -0.040 0.000 1.183 39 P CA 0.293 63.377 63.100 -0.026 0.000 0.763 39 P CB 0.402 32.092 31.700 -0.018 0.000 0.807 51 E N 1.403 121.611 120.200 0.014 0.000 2.338 51 E HA -0.032 4.318 4.350 -0.000 0.000 0.197 51 E C 1.481 178.093 176.600 0.020 0.000 1.007 51 E CA 0.864 57.273 56.400 0.016 0.000 0.849 51 E CB 0.150 29.856 29.700 0.011 0.000 0.774 51 E HN 0.289 nan 8.360 nan 0.000 0.506 52 I N 1.305 121.887 120.570 0.020 0.000 3.111 52 I HA -0.115 4.055 4.170 -0.000 0.000 0.272 52 I C 1.791 177.933 176.117 0.041 0.000 1.268 52 I CA 1.010 62.323 61.300 0.023 0.000 1.467 52 I CB -0.555 37.454 38.000 0.014 0.000 1.087 52 I HN 0.064 nan 8.210 nan 0.000 0.467 53 E N 0.325 120.554 120.200 0.048 0.000 2.216 53 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 53 E C 1.908 178.585 176.600 0.128 0.000 0.973 53 E CA 0.449 56.903 56.400 0.090 0.000 0.851 53 E CB 0.032 29.767 29.700 0.058 0.000 0.804 53 E HN 0.576 nan 8.360 nan 0.000 0.477 54 Q N 0.331 120.170 119.800 0.065 0.000 2.331 54 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 54 Q C 2.153 178.161 176.000 0.013 0.000 0.944 54 Q CA 0.367 56.192 55.803 0.036 0.000 0.892 54 Q CB 0.362 29.110 28.738 0.018 0.000 0.983 54 Q HN 0.020 nan 8.270 nan 0.000 0.482 55 V N 1.109 121.037 119.914 0.023 0.000 2.488 55 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 55 V C 1.932 178.031 176.094 0.008 0.000 1.046 55 V CA 1.521 63.826 62.300 0.007 0.000 1.053 55 V CB -0.092 31.737 31.823 0.010 0.000 0.679 55 V HN 0.260 nan 8.190 nan 0.000 0.458 56 K N -0.260 120.172 120.400 0.053 0.000 2.009 56 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 56 K C 2.132 178.731 176.600 -0.003 0.000 1.049 56 K CA 2.005 58.346 56.287 0.090 0.000 0.929 56 K CB -0.238 32.394 32.500 0.221 0.000 0.714 56 K HN 0.511 nan 8.250 nan 0.000 0.440 57 E N 1.416 121.539 120.200 -0.128 0.000 2.058 57 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 57 E C 1.819 178.269 176.600 -0.251 0.000 0.997 57 E CA 1.459 57.541 56.400 -0.530 0.000 0.801 57 E CB 0.176 29.559 29.700 -0.529 0.000 0.746 57 E HN 0.182 nan 8.360 nan 0.000 0.450 58 K N 0.309 120.632 120.400 -0.127 0.000 2.020 58 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 58 K C 2.197 178.756 176.600 -0.068 0.000 1.050 58 K CA 1.866 58.105 56.287 -0.081 0.000 0.929 58 K CB -0.197 32.274 32.500 -0.048 0.000 0.714 58 K HN 0.242 nan 8.250 nan 0.000 0.443 59 E N -0.121 120.048 120.200 -0.053 0.000 2.031 59 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 59 E C 2.247 178.827 176.600 -0.033 0.000 0.994 59 E CA 1.175 57.554 56.400 -0.035 0.000 0.800 59 E CB -0.289 29.401 29.700 -0.016 0.000 0.752 59 E HN 0.469 nan 8.360 nan 0.000 0.447 60 G N 1.053 109.829 108.800 -0.040 0.000 2.440 60 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 60 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 60 G C 1.502 176.376 174.900 -0.043 0.000 1.154 60 G CA 0.493 45.580 45.100 -0.023 0.000 0.767 60 G HN 0.115 nan 8.290 nan 0.000 0.552 61 Q N -0.015 119.735 119.800 -0.084 0.000 2.181 61 Q HA -0.050 4.290 4.340 -0.000 0.000 0.205 61 Q C 2.724 178.702 176.000 -0.038 0.000 0.980 61 Q CA 0.941 56.705 55.803 -0.064 0.000 0.862 61 Q CB -0.172 28.518 28.738 -0.080 0.000 0.905 61 Q HN 0.499 nan 8.270 nan 0.000 0.429 62 R N -0.368 120.113 120.500 -0.033 0.000 2.119 62 R HA 0.058 4.398 4.340 -0.000 0.000 0.222 62 R C 2.319 178.613 176.300 -0.010 0.000 1.088 62 R CA 0.448 56.536 56.100 -0.020 0.000 0.984 62 R CB -0.037 30.252 30.300 -0.020 0.000 0.884 62 R HN 0.229 nan 8.270 nan 0.000 0.447 63 I N 0.870 121.436 120.570 -0.008 0.000 2.202 63 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 63 I C 2.045 178.165 176.117 0.006 0.000 1.091 63 I CA 1.270 62.573 61.300 0.005 0.000 1.368 63 I CB -0.163 37.845 38.000 0.013 0.000 1.058 63 I HN 0.103 nan 8.210 nan 0.000 0.410 64 L N 0.522 121.745 121.223 0.000 0.000 2.131 64 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 64 L C 2.785 179.654 176.870 -0.001 0.000 1.092 64 L CA 1.171 56.012 54.840 0.001 0.000 0.759 64 L CB -0.782 41.276 42.059 -0.001 0.000 0.903 64 L HN 0.237 nan 8.230 nan 0.000 0.435 65 A N -0.294 122.524 122.820 -0.004 0.000 1.978 65 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 65 A C 2.127 179.711 177.584 0.001 0.000 1.170 65 A CA 1.436 53.471 52.037 -0.003 0.000 0.636 65 A CB -0.220 18.777 19.000 -0.005 0.000 0.810 65 A HN 0.206 nan 8.150 nan 0.000 0.448 66 K N -0.529 119.874 120.400 0.005 0.000 2.444 66 K HA 0.277 4.597 4.320 -0.000 0.000 0.193 66 K C -0.106 176.501 176.600 0.012 0.000 1.024 66 K CA 0.208 56.502 56.287 0.011 0.000 1.077 66 K CB 0.020 32.530 32.500 0.016 0.000 0.833 66 K HN 0.516 nan 8.250 nan 0.000 0.517 67 I N 2.556 123.130 120.570 0.006 0.000 2.330 67 I HA 0.095 4.265 4.170 -0.000 0.000 0.289 67 I C 0.355 176.468 176.117 -0.007 0.000 1.001 67 I CA -0.696 60.605 61.300 0.001 0.000 1.193 67 I CB 1.067 39.067 38.000 -0.000 0.000 1.345 67 I HN -0.272 nan 8.210 nan 0.000 0.461 68 K N 6.875 127.268 120.400 -0.011 0.000 2.319 68 K HA 0.168 4.488 4.320 -0.000 0.000 0.265 68 K C -1.638 174.946 176.600 -0.026 0.000 1.000 68 K CA -1.372 54.905 56.287 -0.017 0.000 0.943 68 K CB 0.623 33.113 32.500 -0.016 0.000 0.950 68 K HN 0.210 nan 8.250 nan 0.000 0.485 69 P HA -0.214 nan 4.420 nan 0.000 0.216 69 P C 1.227 178.503 177.300 -0.040 0.000 1.153 69 P CA 1.489 64.573 63.100 -0.027 0.000 0.858 69 P CB 0.284 31.971 31.700 -0.021 0.000 0.789 70 Q N -0.968 118.803 119.800 -0.048 0.000 2.137 70 Q HA 0.036 4.376 4.340 -0.000 0.000 0.198 70 Q C 0.789 176.726 176.000 -0.104 0.000 0.960 70 Q CA 0.709 56.473 55.803 -0.066 0.000 0.847 70 Q CB -1.248 27.454 28.738 -0.060 0.000 0.915 70 Q HN 0.050 nan 8.270 nan 0.000 0.448 71 S N 2.231 117.867 115.700 -0.108 0.000 2.711 71 S HA -0.039 4.431 4.470 -0.000 0.000 0.320 71 S C -0.107 174.374 174.600 -0.198 0.000 1.240 71 S CA 0.406 58.514 58.200 -0.154 0.000 1.034 71 S CB 0.229 63.372 63.200 -0.096 0.000 0.741 71 S HN 0.331 nan 8.310 nan 0.000 0.496 72 T N 4.150 118.493 114.554 -0.351 0.000 2.727 72 T HA 0.271 4.621 4.350 -0.000 0.000 0.295 72 T C -0.023 174.541 174.700 -0.227 0.000 0.915 72 T CA -0.392 61.498 62.100 -0.351 0.000 1.066 72 T CB 0.166 68.638 68.868 -0.660 0.000 0.891 72 T HN 0.332 nan 8.240 nan 0.000 0.516 73 V N 6.196 126.034 119.914 -0.126 0.000 2.383 73 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 73 V C 0.193 176.250 176.094 -0.062 0.000 1.036 73 V CA -0.636 61.614 62.300 -0.082 0.000 0.889 73 V CB 0.845 32.647 31.823 -0.034 0.000 0.985 73 V HN 0.781 nan 8.190 nan 0.000 0.459 74 I N 4.978 125.473 120.570 -0.125 0.000 2.362 74 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 74 I C 0.413 176.605 176.117 0.125 0.000 0.994 74 I CA -0.331 60.958 61.300 -0.018 0.000 1.158 74 I CB 2.188 40.063 38.000 -0.208 0.000 1.315 74 I HN 0.638 nan 8.210 nan 0.000 0.451 75 T N 4.299 118.946 114.554 0.153 0.000 2.799 75 T HA 0.512 4.862 4.350 -0.000 0.000 0.286 75 T C -0.380 174.436 174.700 0.192 0.000 0.973 75 T CA -0.772 61.416 62.100 0.147 0.000 1.035 75 T CB 1.416 70.334 68.868 0.084 0.000 0.932 75 T HN 0.144 nan 8.240 nan 0.000 0.469 76 L N 3.106 124.446 121.223 0.195 0.000 2.283 76 L HA 0.389 4.729 4.340 -0.000 0.000 0.287 76 L C 0.428 177.373 176.870 0.124 0.000 1.073 76 L CA 0.447 55.414 54.840 0.211 0.000 0.822 76 L CB 0.097 42.277 42.059 0.201 0.000 1.186 76 L HN 0.768 nan 8.230 nan 0.000 0.436 77 E N 3.472 123.737 120.200 0.109 0.000 2.218 77 E HA 0.288 4.637 4.350 -0.000 0.000 0.263 77 E C 0.853 177.472 176.600 0.031 0.000 0.879 77 E CA -0.412 56.017 56.400 0.048 0.000 0.762 77 E CB 1.746 31.458 29.700 0.020 0.000 1.166 77 E HN 0.479 nan 8.360 nan 0.000 0.415 78 I N 1.965 122.534 120.570 -0.002 0.000 2.315 78 I HA -0.336 3.834 4.170 -0.000 0.000 0.251 78 I C 2.251 178.355 176.117 -0.021 0.000 1.125 78 I CA 1.576 62.859 61.300 -0.029 0.000 1.392 78 I CB 0.002 37.965 38.000 -0.062 0.000 1.065 78 I HN 0.642 nan 8.210 nan 0.000 0.424 79 Q N 0.678 120.466 119.800 -0.020 0.000 2.432 79 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 79 Q C 1.380 177.362 176.000 -0.030 0.000 0.945 79 Q CA 0.298 56.086 55.803 -0.026 0.000 0.924 79 Q CB 0.132 28.853 28.738 -0.029 0.000 1.016 79 Q HN 0.523 nan 8.270 nan 0.000 0.503 80 G N 1.161 109.948 108.800 -0.021 0.000 2.504 80 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.291 80 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.291 80 G C -0.560 174.315 174.900 -0.041 0.000 1.345 80 G CA -0.445 44.632 45.100 -0.039 0.000 1.090 80 G HN 0.230 nan 8.290 nan 0.000 0.591 81 K N -0.624 119.744 120.400 -0.052 0.000 2.174 81 K HA 0.303 4.623 4.320 -0.000 0.000 0.275 81 K C 0.344 176.955 176.600 0.018 0.000 1.015 81 K CA -0.358 55.919 56.287 -0.016 0.000 0.933 81 K CB 0.491 32.986 32.500 -0.008 0.000 1.025 81 K HN 0.230 nan 8.250 nan 0.000 0.463 82 M N 6.227 125.828 119.600 0.001 0.000 3.347 82 M HA 0.161 4.640 4.480 -0.000 0.000 0.260 82 M C -0.670 175.613 176.300 -0.029 0.000 1.362 82 M CA -0.264 55.025 55.300 -0.018 0.000 1.497 82 M CB -0.143 32.449 32.600 -0.014 0.000 1.080 82 M HN 0.442 nan 8.290 nan 0.000 0.592 83 L N 0.778 121.975 121.223 -0.044 0.000 2.452 83 L HA 0.229 4.569 4.340 -0.000 0.000 0.267 83 L C 1.169 177.983 176.870 -0.093 0.000 1.188 83 L CA -0.205 54.600 54.840 -0.057 0.000 0.821 83 L CB 0.878 42.896 42.059 -0.069 0.000 1.102 83 L HN 0.548 nan 8.230 nan 0.000 0.470 84 S N 0.319 115.977 115.700 -0.071 0.000 2.671 84 S HA 0.179 4.649 4.470 -0.000 0.000 0.272 84 S C 1.032 175.576 174.600 -0.093 0.000 1.174 84 S CA -0.443 57.715 58.200 -0.069 0.000 1.004 84 S CB 1.386 64.558 63.200 -0.045 0.000 1.077 84 S HN 0.559 nan 8.310 nan 0.000 0.553 85 S N 0.737 116.391 115.700 -0.076 0.000 2.402 85 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 85 S C 1.618 176.168 174.600 -0.083 0.000 1.021 85 S CA 1.429 59.581 58.200 -0.081 0.000 0.974 85 S CB -0.605 62.567 63.200 -0.047 0.000 0.800 85 S HN 0.758 nan 8.310 nan 0.000 0.484 86 E N 1.104 121.264 120.200 -0.067 0.000 2.158 86 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 86 E C 2.202 178.756 176.600 -0.076 0.000 0.982 86 E CA 0.795 57.156 56.400 -0.065 0.000 0.823 86 E CB -0.826 28.846 29.700 -0.046 0.000 0.766 86 E HN 0.474 nan 8.360 nan 0.000 0.468 87 G N 0.934 109.689 108.800 -0.074 0.000 2.418 87 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 87 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 87 G C 1.516 176.351 174.900 -0.108 0.000 1.158 87 G CA 0.769 45.825 45.100 -0.074 0.000 0.771 87 G HN 0.253 nan 8.290 nan 0.000 0.545 88 L N 1.405 122.548 121.223 -0.133 0.000 2.017 88 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 88 L C 3.075 179.831 176.870 -0.190 0.000 1.073 88 L CA 2.175 56.913 54.840 -0.170 0.000 0.745 88 L CB -0.779 41.173 42.059 -0.178 0.000 0.894 88 L HN 0.236 nan 8.230 nan 0.000 0.432 89 A N -0.932 121.784 122.820 -0.175 0.000 1.883 89 A HA -0.331 3.989 4.320 -0.000 0.000 0.217 89 A C 2.299 179.776 177.584 -0.178 0.000 1.186 89 A CA 2.039 53.956 52.037 -0.200 0.000 0.624 89 A CB -0.853 18.051 19.000 -0.161 0.000 0.822 89 A HN 0.650 nan 8.150 nan 0.000 0.444 90 Q N -0.688 119.034 119.800 -0.130 0.000 2.014 90 Q HA -0.304 4.036 4.340 -0.000 0.000 0.207 90 Q C 2.085 178.014 176.000 -0.119 0.000 0.993 90 Q CA 2.492 58.233 55.803 -0.103 0.000 0.850 90 Q CB -0.251 28.442 28.738 -0.074 0.000 0.916 90 Q HN 0.679 nan 8.270 nan 0.000 0.417 91 E N 0.128 120.242 120.200 -0.143 0.000 2.065 91 E HA -0.222 4.128 4.350 -0.000 0.000 0.201 91 E C 1.871 178.361 176.600 -0.183 0.000 1.016 91 E CA 1.892 58.188 56.400 -0.173 0.000 0.818 91 E CB -0.486 29.045 29.700 -0.282 0.000 0.749 91 E HN 0.509 nan 8.360 nan 0.000 0.453 92 L N 0.382 121.457 121.223 -0.248 0.000 2.079 92 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 92 L C 2.436 179.167 176.870 -0.232 0.000 1.081 92 L CA 1.325 55.970 54.840 -0.326 0.000 0.752 92 L CB -0.648 41.106 42.059 -0.508 0.000 0.896 92 L HN 0.237 nan 8.230 nan 0.000 0.433 93 N N 0.078 118.671 118.700 -0.178 0.000 2.084 93 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 93 N C 1.846 177.328 175.510 -0.046 0.000 1.030 93 N CA 1.399 54.387 53.050 -0.105 0.000 0.849 93 N CB -0.085 38.350 38.487 -0.086 0.000 1.012 93 N HN 0.311 nan 8.380 nan 0.000 0.423 94 Q N 0.025 119.798 119.800 -0.046 0.000 1.985 94 Q HA -0.194 4.146 4.340 -0.000 0.000 0.207 94 Q C 1.806 177.819 176.000 0.020 0.000 0.996 94 Q CA 1.527 57.322 55.803 -0.013 0.000 0.851 94 Q CB -0.039 28.688 28.738 -0.018 0.000 0.921 94 Q HN 0.191 nan 8.270 nan 0.000 0.418 95 R N -0.030 120.496 120.500 0.043 0.000 2.103 95 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 95 R C 2.191 178.593 176.300 0.169 0.000 1.142 95 R CA 1.874 58.050 56.100 0.126 0.000 0.960 95 R CB -0.785 29.678 30.300 0.272 0.000 0.858 95 R HN 0.504 nan 8.270 nan 0.000 0.439 96 M N -0.586 119.112 119.600 0.162 0.000 2.254 96 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 96 M C 2.026 178.385 176.300 0.098 0.000 1.066 96 M CA 1.442 56.845 55.300 0.170 0.000 1.123 96 M CB -0.326 32.354 32.600 0.133 0.000 1.388 96 M HN -0.027 nan 8.290 nan 0.000 0.425 97 T N 0.205 114.797 114.554 0.062 0.000 2.881 97 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 97 T C 1.555 176.278 174.700 0.038 0.000 1.068 97 T CA 1.005 63.131 62.100 0.042 0.000 1.131 97 T CB -0.054 68.829 68.868 0.025 0.000 0.871 97 T HN 0.319 nan 8.240 nan 0.000 0.479 98 Q N -0.222 119.603 119.800 0.041 0.000 2.204 98 Q HA 0.336 4.676 4.340 -0.000 0.000 0.209 98 Q C 1.501 177.518 176.000 0.028 0.000 0.861 98 Q CA 0.344 56.165 55.803 0.030 0.000 0.971 98 Q CB 0.595 29.349 28.738 0.026 0.000 1.095 98 Q HN 0.599 nan 8.270 nan 0.000 0.486 99 G N 0.788 109.612 108.800 0.040 0.000 2.195 99 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 99 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 99 G C 0.120 175.038 174.900 0.031 0.000 0.984 99 G CA -0.184 44.937 45.100 0.034 0.000 0.633 99 G HN 0.394 nan 8.290 nan 0.000 0.525 100 Q N 0.348 120.170 119.800 0.038 0.000 2.332 100 Q HA 0.551 4.891 4.340 -0.000 0.000 0.263 100 Q C 1.157 177.203 176.000 0.077 0.000 0.979 100 Q CA 0.542 56.317 55.803 -0.046 0.000 0.885 100 Q CB 1.146 29.797 28.738 -0.145 0.000 1.218 100 Q HN 0.654 nan 8.270 nan 0.000 0.405 101 S N -0.396 115.284 115.700 -0.033 0.000 2.661 101 S HA 0.064 4.534 4.470 -0.000 0.000 0.275 101 S C -0.216 174.474 174.600 0.151 0.000 1.075 101 S CA -0.409 57.911 58.200 0.200 0.000 1.251 101 S CB 0.566 63.842 63.200 0.126 0.000 1.167 101 S HN 0.568 nan 8.310 nan 0.000 0.648 102 D N 1.004 121.305 120.400 -0.166 0.000 2.441 102 D HA 0.496 5.136 4.640 -0.000 0.000 0.231 102 D C -1.740 174.349 176.300 -0.352 0.000 1.073 102 D CA -0.322 53.614 54.000 -0.105 0.000 0.850 102 D CB 0.486 41.227 40.800 -0.097 0.000 1.062 102 D HN 0.158 nan 8.370 nan 0.000 0.524 103 F N 2.227 122.192 119.950 0.026 0.000 2.444 103 F HA 0.359 4.885 4.527 -0.001 0.000 0.342 103 F C 0.194 175.992 175.800 -0.004 0.000 1.121 103 F CA -0.900 57.075 58.000 -0.041 0.000 0.997 103 F CB 1.980 40.964 39.000 -0.028 0.000 1.130 103 F HN -0.044 nan 8.300 nan 0.000 0.454 104 V N 4.275 124.205 119.914 0.026 0.000 2.378 104 V HA 0.376 4.496 4.120 -0.000 0.000 0.288 104 V C -0.648 175.452 176.094 0.010 0.000 1.016 104 V CA -0.958 61.385 62.300 0.071 0.000 0.840 104 V CB 1.011 32.855 31.823 0.035 0.000 0.994 104 V HN 0.479 nan 8.190 nan 0.000 0.431 105 F N 3.674 123.706 119.950 0.137 0.000 2.415 105 F HA 0.633 5.159 4.527 -0.001 0.000 0.348 105 F C 0.183 176.040 175.800 0.095 0.000 1.119 105 F CA -0.545 57.533 58.000 0.129 0.000 1.069 105 F CB 1.940 41.021 39.000 0.134 0.000 1.124 105 F HN 0.370 nan 8.300 nan 0.000 0.472 106 V N 6.209 126.266 119.914 0.239 0.000 2.495 106 V HA 0.625 4.745 4.120 -0.000 0.000 0.298 106 V C -0.733 175.441 176.094 0.133 0.000 1.031 106 V CA -0.616 61.774 62.300 0.151 0.000 0.871 106 V CB 1.518 33.399 31.823 0.097 0.000 0.988 106 V HN 0.629 nan 8.190 nan 0.000 0.432 107 I N 6.937 127.563 120.570 0.095 0.000 2.362 107 I HA 0.561 4.731 4.170 -0.000 0.000 0.289 107 I C 1.048 177.190 176.117 0.042 0.000 0.994 107 I CA -0.335 61.005 61.300 0.065 0.000 1.158 107 I CB 1.607 39.635 38.000 0.046 0.000 1.315 107 I HN 0.769 nan 8.210 nan 0.000 0.451 108 G N 3.843 112.665 108.800 0.037 0.000 2.611 108 G HA2 0.479 4.438 3.960 -0.000 0.000 0.273 108 G HA3 0.479 4.438 3.960 -0.000 0.000 0.273 108 G C 0.333 175.231 174.900 -0.003 0.000 1.305 108 G CA -0.195 44.917 45.100 0.020 0.000 1.010 108 G HN 0.707 nan 8.290 nan 0.000 0.509 109 G N -1.602 107.189 108.800 -0.015 0.000 2.525 109 G HA2 0.368 4.328 3.960 -0.000 0.000 0.287 109 G HA3 0.368 4.328 3.960 -0.000 0.000 0.287 109 G C 1.438 176.327 174.900 -0.019 0.000 1.350 109 G CA 0.734 45.806 45.100 -0.047 0.000 1.039 109 G HN 1.066 nan 8.290 nan 0.000 0.513 110 S N -1.329 114.357 115.700 -0.023 0.000 2.465 110 S HA -0.140 4.330 4.470 -0.000 0.000 0.241 110 S C 1.300 175.906 174.600 0.010 0.000 1.000 110 S CA 1.397 59.603 58.200 0.009 0.000 0.964 110 S CB -0.247 62.962 63.200 0.015 0.000 0.763 110 S HN 0.574 nan 8.310 nan 0.000 0.512 111 N N 1.257 119.961 118.700 0.006 0.000 2.235 111 N HA 0.472 5.212 4.740 -0.000 0.000 0.209 111 N C 0.641 176.157 175.510 0.009 0.000 1.122 111 N CA 0.183 53.238 53.050 0.009 0.000 0.845 111 N CB 0.789 39.283 38.487 0.012 0.000 1.004 111 N HN 0.582 nan 8.380 nan 0.000 0.499 112 G N 0.605 109.410 108.800 0.009 0.000 2.698 112 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.225 112 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.225 112 G C -0.981 173.932 174.900 0.021 0.000 1.345 112 G CA -0.877 44.228 45.100 0.009 0.000 0.871 112 G HN 0.064 nan 8.290 nan 0.000 0.540 113 L N 0.952 122.188 121.223 0.023 0.000 2.322 113 L HA 0.421 4.761 4.340 -0.000 0.000 0.279 113 L C 1.131 178.035 176.870 0.057 0.000 1.036 113 L CA -1.029 53.837 54.840 0.043 0.000 0.807 113 L CB 1.605 43.686 42.059 0.037 0.000 1.226 113 L HN 0.824 nan 8.230 nan 0.000 0.433 114 H N 3.167 122.236 119.070 -0.003 0.000 2.679 114 H HA 0.045 4.601 4.556 0.001 0.000 0.369 114 H C 0.565 175.890 175.328 -0.004 0.000 1.178 114 H CA 0.358 56.403 56.048 -0.004 0.000 1.419 114 H CB 1.253 31.012 29.762 -0.005 0.000 1.458 114 H HN 0.584 nan 8.280 nan 0.000 0.605 115 K N 1.152 121.190 120.400 -0.603 0.000 2.127 115 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 115 K C 1.287 177.889 176.600 0.004 0.000 1.047 115 K CA 2.013 58.133 56.287 -0.279 0.000 0.927 115 K CB 0.119 32.408 32.500 -0.352 0.000 0.716 115 K HN 0.595 nan 8.250 nan 0.000 0.450 116 D N 0.049 120.621 120.400 0.287 0.000 2.219 116 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 116 D C 1.894 178.259 176.300 0.108 0.000 0.970 116 D CA 0.726 54.839 54.000 0.189 0.000 0.851 116 D CB -0.072 40.840 40.800 0.186 0.000 0.943 116 D HN -0.001 nan 8.370 nan 0.000 0.488 117 V N 1.342 121.328 119.914 0.119 0.000 2.255 117 V HA -0.176 3.944 4.120 -0.000 0.000 0.243 117 V C 2.729 178.847 176.094 0.041 0.000 1.038 117 V CA 0.897 63.238 62.300 0.068 0.000 1.008 117 V CB -0.555 31.309 31.823 0.068 0.000 0.645 117 V HN 0.161 nan 8.190 nan 0.000 0.449 118 L N -0.369 120.873 121.223 0.031 0.000 2.010 118 L HA -0.373 3.967 4.340 -0.000 0.000 0.219 118 L C 2.705 179.576 176.870 0.002 0.000 1.077 118 L CA 2.235 57.080 54.840 0.008 0.000 0.773 118 L CB -0.873 41.177 42.059 -0.016 0.000 0.892 118 L HN 0.419 nan 8.230 nan 0.000 0.436 119 Q N -0.534 119.268 119.800 0.003 0.000 2.112 119 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 119 Q C 2.290 178.291 176.000 0.002 0.000 0.987 119 Q CA 1.924 57.726 55.803 -0.000 0.000 0.858 119 Q CB -0.096 28.644 28.738 0.002 0.000 0.905 119 Q HN 0.258 nan 8.270 nan 0.000 0.420 120 R N 1.275 121.781 120.500 0.010 0.000 2.120 120 R HA -0.045 4.294 4.340 -0.000 0.000 0.234 120 R C 0.571 176.872 176.300 0.002 0.000 1.123 120 R CA 1.296 57.399 56.100 0.006 0.000 0.975 120 R CB -0.862 29.444 30.300 0.011 0.000 0.866 120 R HN 0.206 nan 8.270 nan 0.000 0.446 121 S N 0.009 115.713 115.700 0.008 0.000 2.558 121 S HA 0.004 4.474 4.470 -0.000 0.000 0.291 121 S C 0.391 174.997 174.600 0.009 0.000 1.306 121 S CA 0.394 58.601 58.200 0.012 0.000 1.056 121 S CB 0.018 63.232 63.200 0.024 0.000 0.836 121 S HN 0.607 nan 8.310 nan 0.000 0.504 122 N N -0.671 118.043 118.700 0.023 0.000 2.322 122 N HA 0.240 4.980 4.740 -0.000 0.000 0.181 122 N C -0.746 174.839 175.510 0.125 0.000 1.088 122 N CA 0.224 53.298 53.050 0.042 0.000 0.885 122 N CB 0.461 38.958 38.487 0.018 0.000 1.013 122 N HN 0.696 nan 8.380 nan 0.000 0.472 123 Y N 0.340 120.627 120.300 -0.022 0.000 2.436 123 Y HA 0.536 5.086 4.550 0.000 0.000 0.327 123 Y C -1.831 174.078 175.900 0.015 0.000 1.138 123 Y CA -1.557 56.540 58.100 -0.005 0.000 1.042 123 Y CB 1.221 39.678 38.460 -0.005 0.000 1.302 123 Y HN -0.115 nan 8.280 nan 0.000 0.439 124 A N 7.295 129.953 122.820 -0.271 0.000 2.280 124 A HA 0.606 4.926 4.320 -0.000 0.000 0.320 124 A C -1.593 175.962 177.584 -0.048 0.000 1.366 124 A CA -0.544 51.422 52.037 -0.119 0.000 0.938 124 A CB 0.097 18.996 19.000 -0.168 0.000 1.157 124 A HN 0.753 nan 8.150 nan 0.000 0.536 125 L N 2.327 123.675 121.223 0.209 0.000 2.317 125 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 125 L C 0.073 177.043 176.870 0.165 0.000 1.024 125 L CA -0.389 54.604 54.840 0.254 0.000 0.810 125 L CB 2.012 44.279 42.059 0.347 0.000 1.240 125 L HN 0.616 nan 8.230 nan 0.000 0.427 126 S N 2.485 118.235 115.700 0.084 0.000 2.530 126 S HA 0.367 4.837 4.470 -0.000 0.000 0.322 126 S C 0.403 175.030 174.600 0.046 0.000 1.085 126 S CA -0.526 57.724 58.200 0.083 0.000 1.096 126 S CB 0.656 63.872 63.200 0.026 0.000 0.988 126 S HN 0.502 nan 8.310 nan 0.000 0.466 127 F N 3.075 123.035 119.950 0.017 0.000 2.416 127 F HA 0.330 4.857 4.527 -0.001 0.000 0.296 127 F C 1.559 177.377 175.800 0.029 0.000 1.099 127 F CA 0.418 58.449 58.000 0.052 0.000 1.427 127 F CB 0.367 39.449 39.000 0.137 0.000 1.079 127 F HN 0.539 nan 8.300 nan 0.000 0.536 128 S N -1.573 114.177 115.700 0.083 0.000 2.595 128 S HA 0.271 4.741 4.470 -0.000 0.000 0.270 128 S C 0.193 174.731 174.600 -0.102 0.000 1.145 128 S CA -0.742 57.442 58.200 -0.026 0.000 0.825 128 S CB 1.134 64.188 63.200 -0.244 0.000 1.107 128 S HN -0.171 nan 8.310 nan 0.000 0.461 129 K N 1.024 121.385 120.400 -0.065 0.000 2.361 129 K HA 0.263 4.583 4.320 -0.000 0.000 0.196 129 K C 0.626 177.166 176.600 -0.100 0.000 1.039 129 K CA 0.519 56.767 56.287 -0.064 0.000 1.001 129 K CB -0.197 32.288 32.500 -0.025 0.000 0.795 129 K HN 0.578 nan 8.250 nan 0.000 0.495 130 M N 0.260 119.776 119.600 -0.139 0.000 2.197 130 M HA 0.078 4.558 4.480 -0.000 0.000 0.305 130 M C 0.151 176.250 176.300 -0.335 0.000 1.162 130 M CA 0.278 55.494 55.300 -0.140 0.000 1.099 130 M CB 0.918 33.525 32.600 0.013 0.000 1.430 130 M HN -0.260 nan 8.290 nan 0.000 0.481 131 T N 1.905 116.360 114.554 -0.166 0.000 2.758 131 T HA 0.561 4.910 4.350 -0.000 0.000 0.285 131 T C -0.915 173.809 174.700 0.039 0.000 0.981 131 T CA -0.324 61.691 62.100 -0.142 0.000 0.965 131 T CB 0.083 68.932 68.868 -0.031 0.000 0.927 131 T HN 0.290 nan 8.240 nan 0.000 0.448 132 F N 3.574 123.519 119.950 -0.008 0.000 2.480 132 F HA 0.463 4.991 4.527 0.001 0.000 0.329 132 F C -1.654 174.117 175.800 -0.049 0.000 1.091 132 F CA -2.810 55.171 58.000 -0.032 0.000 0.972 132 F CB 1.112 40.069 39.000 -0.072 0.000 1.150 132 F HN 0.339 nan 8.300 nan 0.000 0.467 133 P HA -0.046 nan 4.420 nan 0.000 0.270 133 P C 0.610 177.870 177.300 -0.067 0.000 1.227 133 P CA -0.017 63.099 63.100 0.027 0.000 0.788 133 P CB 0.339 32.034 31.700 -0.007 0.000 0.926 134 H N 0.892 119.920 119.070 -0.070 0.000 2.353 134 H HA -0.133 4.423 4.556 -0.001 0.000 0.300 134 H C 1.215 176.412 175.328 -0.220 0.000 1.090 134 H CA 1.645 57.628 56.048 -0.108 0.000 1.327 134 H CB -0.391 29.329 29.762 -0.069 0.000 1.383 134 H HN 0.402 nan 8.280 nan 0.000 0.508 135 Q N 0.229 119.345 119.800 -1.141 0.000 2.084 135 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 135 Q C 2.732 178.044 176.000 -1.146 0.000 0.978 135 Q CA 1.774 56.953 55.803 -1.040 0.000 0.844 135 Q CB -0.000 28.084 28.738 -1.090 0.000 0.898 135 Q HN 0.465 nan 8.270 nan 0.000 0.426 136 M N -0.416 118.519 119.600 -1.107 0.000 2.132 136 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 136 M C 2.036 177.987 176.300 -0.582 0.000 1.065 136 M CA 1.177 55.826 55.300 -1.084 0.000 1.122 136 M CB 0.061 32.309 32.600 -0.587 0.000 1.365 136 M HN 0.281 nan 8.290 nan 0.000 0.411 137 M N 0.282 119.667 119.600 -0.358 0.000 2.149 137 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 137 M C 2.072 178.184 176.300 -0.313 0.000 1.064 137 M CA 1.802 56.955 55.300 -0.245 0.000 1.102 137 M CB -0.543 31.991 32.600 -0.111 0.000 1.369 137 M HN 0.204 nan 8.290 nan 0.000 0.408 138 R N -1.004 119.322 120.500 -0.290 0.000 2.066 138 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 138 R C 1.882 178.060 176.300 -0.204 0.000 1.131 138 R CA 1.735 57.709 56.100 -0.210 0.000 0.955 138 R CB -0.294 29.907 30.300 -0.164 0.000 0.851 138 R HN 0.342 nan 8.270 nan 0.000 0.432 139 V N 0.098 119.864 119.914 -0.248 0.000 2.307 139 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 139 V C 2.374 178.368 176.094 -0.167 0.000 1.045 139 V CA 1.510 63.742 62.300 -0.113 0.000 1.024 139 V CB -0.365 31.439 31.823 -0.030 0.000 0.651 139 V HN 0.148 nan 8.190 nan 0.000 0.449 140 V N -0.006 119.762 119.914 -0.243 0.000 2.287 140 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 140 V C 2.431 178.370 176.094 -0.259 0.000 1.053 140 V CA 2.350 64.506 62.300 -0.240 0.000 1.027 140 V CB -0.631 31.003 31.823 -0.315 0.000 0.646 140 V HN 0.543 nan 8.190 nan 0.000 0.447 141 L N -0.097 120.894 121.223 -0.387 0.000 1.989 141 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 141 L C 2.185 178.932 176.870 -0.205 0.000 1.071 141 L CA 1.953 56.616 54.840 -0.296 0.000 0.749 141 L CB -0.602 41.264 42.059 -0.322 0.000 0.890 141 L HN 0.264 nan 8.230 nan 0.000 0.431 142 I N -0.645 119.813 120.570 -0.185 0.000 2.264 142 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 142 I C 2.522 178.510 176.117 -0.215 0.000 1.111 142 I CA 1.469 62.686 61.300 -0.138 0.000 1.382 142 I CB -0.232 37.751 38.000 -0.029 0.000 1.060 142 I HN 0.506 nan 8.210 nan 0.000 0.418 143 E N 0.518 120.465 120.200 -0.423 0.000 2.077 143 E HA -0.313 4.037 4.350 -0.000 0.000 0.193 143 E C 2.051 178.558 176.600 -0.155 0.000 0.989 143 E CA 1.494 57.527 56.400 -0.612 0.000 0.800 143 E CB -0.083 29.174 29.700 -0.738 0.000 0.746 143 E HN 0.479 nan 8.360 nan 0.000 0.452 144 Q N 0.179 119.939 119.800 -0.067 0.000 2.167 144 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 144 Q C 2.122 178.088 176.000 -0.057 0.000 0.970 144 Q CA 1.069 56.881 55.803 0.015 0.000 0.855 144 Q CB -0.087 28.759 28.738 0.180 0.000 0.911 144 Q HN 0.150 nan 8.270 nan 0.000 0.438 145 V N -0.062 119.796 119.914 -0.094 0.000 2.307 145 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 145 V C 1.907 178.052 176.094 0.084 0.000 1.045 145 V CA 2.022 64.269 62.300 -0.088 0.000 1.024 145 V CB -0.861 30.892 31.823 -0.115 0.000 0.651 145 V HN 0.506 nan 8.190 nan 0.000 0.449 146 Y N 1.304 121.587 120.300 -0.028 0.000 2.128 146 Y HA -0.298 4.251 4.550 -0.000 0.000 0.284 146 Y C 2.845 178.627 175.900 -0.197 0.000 1.154 146 Y CA 2.284 60.332 58.100 -0.088 0.000 1.149 146 Y CB -0.169 38.215 38.460 -0.126 0.000 0.976 146 Y HN 0.061 nan 8.280 nan 0.000 0.505 147 R N 0.506 120.833 120.500 -0.288 0.000 2.091 147 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 147 R C 2.350 178.518 176.300 -0.219 0.000 1.136 147 R CA 1.465 57.413 56.100 -0.253 0.000 0.959 147 R CB -0.618 29.730 30.300 0.080 0.000 0.856 147 R HN 0.491 nan 8.270 nan 0.000 0.437 148 A N 0.090 122.799 122.820 -0.186 0.000 1.933 148 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 148 A C 1.915 179.334 177.584 -0.275 0.000 1.175 148 A CA 1.167 53.065 52.037 -0.231 0.000 0.628 148 A CB -0.639 18.193 19.000 -0.280 0.000 0.814 148 A HN 0.365 nan 8.150 nan 0.000 0.444 149 F N 0.548 120.309 119.950 -0.316 0.000 2.075 149 F HA -0.144 4.383 4.527 0.000 0.000 0.297 149 F C 2.391 177.939 175.800 -0.419 0.000 1.113 149 F CA 1.774 59.557 58.000 -0.360 0.000 1.218 149 F CB -0.193 38.506 39.000 -0.503 0.000 0.984 149 F HN 0.034 nan 8.300 nan 0.000 0.472 150 K N 0.461 120.594 120.400 -0.444 0.000 2.089 150 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 150 K C 2.136 178.646 176.600 -0.150 0.000 1.048 150 K CA 1.764 57.824 56.287 -0.380 0.000 0.926 150 K CB -1.121 31.009 32.500 -0.616 0.000 0.714 150 K HN 0.346 nan 8.250 nan 0.000 0.448 151 I N 0.567 121.060 120.570 -0.127 0.000 2.202 151 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 151 I C 2.593 178.676 176.117 -0.056 0.000 1.091 151 I CA 1.008 62.267 61.300 -0.068 0.000 1.368 151 I CB -0.221 37.736 38.000 -0.072 0.000 1.058 151 I HN 0.103 nan 8.210 nan 0.000 0.410 152 M N -0.221 119.334 119.600 -0.074 0.000 2.149 152 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 152 M C 2.165 178.473 176.300 0.014 0.000 1.064 152 M CA 1.591 56.864 55.300 -0.045 0.000 1.102 152 M CB -0.261 32.296 32.600 -0.072 0.000 1.369 152 M HN 0.117 nan 8.290 nan 0.000 0.408 153 R N -0.211 120.315 120.500 0.043 0.000 2.275 153 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 153 R C 1.153 177.483 176.300 0.050 0.000 0.989 153 R CA 0.897 57.046 56.100 0.081 0.000 1.016 153 R CB -0.493 29.903 30.300 0.160 0.000 0.918 153 R HN 0.596 nan 8.270 nan 0.000 0.473 154 G N 2.071 110.885 108.800 0.023 0.000 2.198 154 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 154 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 154 G C -0.420 174.499 174.900 0.032 0.000 1.025 154 G CA 0.340 45.452 45.100 0.021 0.000 0.769 154 G HN 0.389 nan 8.290 nan 0.000 0.507 155 E N 0.160 120.382 120.200 0.036 0.000 2.249 155 E HA 0.605 4.955 4.350 -0.000 0.000 0.280 155 E C 0.882 177.519 176.600 0.062 0.000 1.016 155 E CA -0.227 56.204 56.400 0.052 0.000 0.830 155 E CB 1.267 31.010 29.700 0.071 0.000 1.081 155 E HN 0.674 nan 8.360 nan 0.000 0.395 156 A N 3.144 126.009 122.820 0.076 0.000 2.587 156 A HA 0.163 4.482 4.320 -0.000 0.000 0.233 156 A C -0.704 176.989 177.584 0.182 0.000 1.049 156 A CA 0.800 52.894 52.037 0.095 0.000 0.754 156 A CB -0.039 19.009 19.000 0.081 0.000 0.977 156 A HN 0.649 nan 8.150 nan 0.000 0.509 157 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 157 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 157 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 157 Y CB 0.000 38.408 38.460 -0.087 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758