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 2blg_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENDEcAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLVcQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FNPTQLEEQc HI 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 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.844 54.840 0.007 0.000 0.813 1 L CB 0.000 42.061 42.059 0.004 0.000 0.961 2 I N 0.819 121.389 120.570 -0.000 0.000 2.439 2 I HA -0.030 4.140 4.170 0.001 0.000 0.251 2 I C 0.754 176.867 176.117 -0.008 0.000 1.139 2 I CA 0.931 62.227 61.300 -0.008 0.000 1.438 2 I CB 0.476 38.466 38.000 -0.015 0.000 1.085 2 I HN -0.016 nan 8.210 nan 0.000 0.427 3 V N 3.701 123.614 119.914 -0.001 0.000 2.393 3 V HA -0.059 4.062 4.120 0.001 0.000 0.257 3 V C 1.822 177.920 176.094 0.007 0.000 1.040 3 V CA 0.867 63.168 62.300 0.002 0.000 1.097 3 V CB -0.538 31.296 31.823 0.017 0.000 1.101 3 V HN 0.557 nan 8.190 nan 0.000 0.479 4 T N 0.795 115.349 114.554 0.000 0.000 3.051 4 T HA -0.115 4.236 4.350 0.001 0.000 0.269 4 T C 0.721 175.426 174.700 0.009 0.000 1.127 4 T CA 0.665 62.767 62.100 0.002 0.000 1.107 4 T CB 0.099 68.965 68.868 -0.003 0.000 0.898 4 T HN 0.603 nan 8.240 nan 0.000 0.517 5 Q N 1.874 121.683 119.800 0.014 0.000 2.307 5 Q HA 0.468 4.809 4.340 0.001 0.000 0.262 5 Q C -1.068 174.953 176.000 0.036 0.000 0.961 5 Q CA -0.515 55.302 55.803 0.023 0.000 0.882 5 Q CB 1.366 30.119 28.738 0.024 0.000 1.264 5 Q HN 0.543 nan 8.270 nan 0.000 0.446 6 T N 0.746 115.322 114.554 0.037 0.000 2.900 6 T HA 0.465 4.816 4.350 0.001 0.000 0.303 6 T C -0.372 174.354 174.700 0.043 0.000 1.142 6 T CA -0.874 61.254 62.100 0.046 0.000 1.007 6 T CB 1.345 70.236 68.868 0.039 0.000 1.156 6 T HN 0.624 nan 8.240 nan 0.000 0.490 7 M N 1.822 121.451 119.600 0.049 0.000 2.216 7 M HA 0.387 4.868 4.480 0.001 0.000 0.356 7 M C -0.458 175.867 176.300 0.043 0.000 1.205 7 M CA -0.509 54.816 55.300 0.040 0.000 1.122 7 M CB 0.796 33.413 32.600 0.028 0.000 1.571 7 M HN 0.596 nan 8.290 nan 0.000 0.464 8 K N 2.009 122.433 120.400 0.040 0.000 2.172 8 K HA 0.419 4.740 4.320 0.001 0.000 0.276 8 K C 0.452 177.087 176.600 0.059 0.000 1.013 8 K CA 0.130 56.442 56.287 0.042 0.000 0.913 8 K CB 1.070 33.590 32.500 0.034 0.000 1.055 8 K HN 0.980 nan 8.250 nan 0.000 0.461 9 G N 2.321 111.158 108.800 0.062 0.000 2.298 9 G HA2 -0.240 3.721 3.960 0.001 0.000 0.287 9 G HA3 -0.240 3.721 3.960 0.001 0.000 0.287 9 G C -0.432 174.551 174.900 0.138 0.000 1.075 9 G CA -0.240 44.910 45.100 0.083 0.000 0.960 9 G HN 0.428 nan 8.290 nan 0.000 0.502 10 L N 0.484 121.789 121.223 0.137 0.000 2.367 10 L HA 0.628 4.969 4.340 0.001 0.000 0.275 10 L C 0.025 177.006 176.870 0.186 0.000 1.129 10 L CA -0.550 54.417 54.840 0.212 0.000 0.839 10 L CB 1.325 43.493 42.059 0.182 0.000 1.133 10 L HN 0.182 nan 8.230 nan 0.000 0.453 11 D N 5.017 125.544 120.400 0.212 0.000 2.479 11 D HA 0.122 4.763 4.640 0.001 0.000 0.247 11 D C 1.291 177.623 176.300 0.055 0.000 1.119 11 D CA -0.329 53.692 54.000 0.036 0.000 0.922 11 D CB 0.419 41.124 40.800 -0.158 0.000 1.014 11 D HN 0.475 nan 8.370 nan 0.000 0.510 12 I N 2.208 122.847 120.570 0.116 0.000 2.479 12 I HA -0.246 3.925 4.170 0.001 0.000 0.258 12 I C 1.849 178.003 176.117 0.063 0.000 1.165 12 I CA 1.177 62.554 61.300 0.128 0.000 1.422 12 I CB -0.160 37.950 38.000 0.182 0.000 1.087 12 I HN 0.502 nan 8.210 nan 0.000 0.441 13 Q N 0.400 120.206 119.800 0.011 0.000 2.079 13 Q HA -0.168 4.173 4.340 0.001 0.000 0.200 13 Q C 2.139 178.116 176.000 -0.038 0.000 0.974 13 Q CA 1.204 56.996 55.803 -0.017 0.000 0.840 13 Q CB -0.311 28.403 28.738 -0.040 0.000 0.898 13 Q HN 0.481 nan 8.270 nan 0.000 0.430 14 K N 0.707 121.036 120.400 -0.119 0.000 2.280 14 K HA -0.068 4.252 4.320 0.001 0.000 0.202 14 K C 1.799 178.442 176.600 0.072 0.000 1.047 14 K CA 1.056 57.239 56.287 -0.173 0.000 0.942 14 K CB -0.021 32.069 32.500 -0.683 0.000 0.739 14 K HN 0.171 nan 8.250 nan 0.000 0.457 15 V N -1.667 118.374 119.914 0.211 0.000 3.620 15 V HA 0.276 4.396 4.120 0.001 0.000 0.286 15 V C 0.481 176.791 176.094 0.360 0.000 1.288 15 V CA -0.326 62.227 62.300 0.422 0.000 1.178 15 V CB -0.830 31.211 31.823 0.363 0.000 0.986 15 V HN 0.066 nan 8.190 nan 0.000 0.431 16 A N 0.327 123.235 122.820 0.147 0.000 2.371 16 A HA 0.769 5.090 4.320 0.001 0.000 0.257 16 A C 0.887 178.455 177.584 -0.027 0.000 1.089 16 A CA 0.692 52.772 52.037 0.072 0.000 0.794 16 A CB -0.124 18.885 19.000 0.014 0.000 1.029 16 A HN 2.028 nan 8.150 nan 0.000 0.488 17 G N -0.139 108.626 108.800 -0.057 0.000 2.331 17 G HA2 0.403 4.364 3.960 0.001 0.000 0.479 17 G HA3 0.403 4.364 3.960 0.001 0.000 0.479 17 G C -0.157 174.596 174.900 -0.244 0.000 1.262 17 G CA -0.058 44.934 45.100 -0.181 0.000 1.029 17 G HN 1.924 nan 8.290 nan 0.000 0.487 18 T N -1.976 112.383 114.554 -0.326 0.000 2.889 18 T HA 0.658 5.009 4.350 0.001 0.000 0.291 18 T C -0.560 173.872 174.700 -0.447 0.000 0.995 18 T CA -0.007 61.917 62.100 -0.292 0.000 1.092 18 T CB 1.355 70.086 68.868 -0.228 0.000 0.954 18 T HN 0.780 nan 8.240 nan 0.000 0.506 19 W N 0.420 121.616 121.300 -0.173 0.000 3.029 19 W HA 0.601 5.261 4.660 -0.000 0.000 0.339 19 W C -1.540 174.839 176.519 -0.234 0.000 1.198 19 W CA -1.296 55.997 57.345 -0.085 0.000 1.148 19 W CB 1.809 31.263 29.460 -0.010 0.000 1.451 19 W HN 0.623 nan 8.180 nan 0.000 0.564 20 Y N 0.734 121.254 120.300 0.366 0.000 2.361 20 Y HA 0.357 4.909 4.550 0.003 0.000 0.337 20 Y C 0.227 176.274 175.900 0.245 0.000 0.965 20 Y CA -1.074 57.177 58.100 0.252 0.000 1.091 20 Y CB 2.103 40.663 38.460 0.168 0.000 1.182 20 Y HN 0.114 nan 8.280 nan 0.000 0.450 21 S N 4.195 120.121 115.700 0.377 0.000 2.700 21 S HA 0.024 4.495 4.470 0.001 0.000 0.321 21 S C 0.967 175.780 174.600 0.353 0.000 1.161 21 S CA -0.385 57.977 58.200 0.270 0.000 1.078 21 S CB 0.071 63.368 63.200 0.161 0.000 1.302 21 S HN 0.659 nan 8.310 nan 0.000 0.540 22 L N 3.568 124.954 121.223 0.271 0.000 2.131 22 L HA 0.375 4.716 4.340 0.001 0.000 0.206 22 L C 0.704 177.766 176.870 0.320 0.000 1.087 22 L CA 1.191 56.198 54.840 0.279 0.000 0.767 22 L CB -0.304 41.846 42.059 0.151 0.000 0.917 22 L HN 0.613 nan 8.230 nan 0.000 0.441 23 A N -0.785 122.117 122.820 0.136 0.000 2.549 23 A HA 0.735 5.056 4.320 0.001 0.000 0.297 23 A C -1.006 176.597 177.584 0.030 0.000 1.061 23 A CA -0.558 51.538 52.037 0.098 0.000 0.690 23 A CB 1.271 20.275 19.000 0.006 0.000 1.287 23 A HN 0.104 nan 8.150 nan 0.000 0.402 24 M N 0.553 120.255 119.600 0.170 0.000 2.619 24 M HA 0.768 5.248 4.480 0.001 0.000 0.297 24 M C -0.404 176.015 176.300 0.199 0.000 1.229 24 M CA -0.541 54.847 55.300 0.147 0.000 0.860 24 M CB 2.607 35.283 32.600 0.126 0.000 1.741 24 M HN 1.164 nan 8.290 nan 0.000 0.462 25 A N 1.247 124.161 122.820 0.158 0.000 2.574 25 A HA 0.980 5.301 4.320 0.001 0.000 0.297 25 A C -1.847 175.740 177.584 0.004 0.000 1.062 25 A CA -0.527 51.550 52.037 0.068 0.000 0.686 25 A CB 1.685 20.690 19.000 0.009 0.000 1.285 25 A HN 1.015 nan 8.150 nan 0.000 0.403 26 A N 0.139 122.945 122.820 -0.023 0.000 2.556 26 A HA 0.735 5.056 4.320 0.001 0.000 0.294 26 A C 0.796 178.337 177.584 -0.072 0.000 1.091 26 A CA 0.242 52.255 52.037 -0.040 0.000 0.704 26 A CB 0.771 19.760 19.000 -0.018 0.000 1.300 26 A HN 1.904 nan 8.150 nan 0.000 0.406 27 S N -0.112 115.528 115.700 -0.099 0.000 2.428 27 S HA 0.020 4.491 4.470 0.001 0.000 0.230 27 S C 0.351 174.884 174.600 -0.111 0.000 1.014 27 S CA 1.236 59.325 58.200 -0.185 0.000 0.957 27 S CB -0.059 63.047 63.200 -0.158 0.000 0.784 27 S HN 0.735 nan 8.310 nan 0.000 0.499 28 D N -0.087 120.306 120.400 -0.012 0.000 2.498 28 D HA 0.419 5.060 4.640 0.001 0.000 0.247 28 D C 0.839 177.171 176.300 0.053 0.000 1.070 28 D CA -0.501 53.532 54.000 0.055 0.000 0.842 28 D CB 1.705 42.527 40.800 0.036 0.000 1.361 28 D HN 0.059 nan 8.370 nan 0.000 0.484 29 I N 1.746 122.359 120.570 0.073 0.000 2.208 29 I HA -0.295 3.876 4.170 0.001 0.000 0.245 29 I C 2.391 178.527 176.117 0.032 0.000 1.097 29 I CA 1.045 62.374 61.300 0.048 0.000 1.363 29 I CB -0.243 37.780 38.000 0.038 0.000 1.051 29 I HN 0.379 nan 8.210 nan 0.000 0.413 30 S N 0.869 116.587 115.700 0.030 0.000 2.469 30 S HA -0.123 4.348 4.470 0.001 0.000 0.238 30 S C 1.808 176.421 174.600 0.023 0.000 0.998 30 S CA 0.778 58.993 58.200 0.025 0.000 0.957 30 S CB -0.484 62.730 63.200 0.024 0.000 0.764 30 S HN 0.260 nan 8.310 nan 0.000 0.514 31 L N 0.437 121.671 121.223 0.019 0.000 2.109 31 L HA 0.300 4.640 4.340 0.001 0.000 0.207 31 L C 2.009 178.885 176.870 0.010 0.000 1.086 31 L CA 1.452 56.300 54.840 0.012 0.000 0.760 31 L CB -0.491 41.571 42.059 0.004 0.000 0.910 31 L HN 0.372 nan 8.230 nan 0.000 0.437 32 L N -2.084 119.147 121.223 0.014 0.000 2.858 32 L HA 0.125 4.466 4.340 0.001 0.000 0.251 32 L C 1.359 178.245 176.870 0.028 0.000 1.149 32 L CA -0.237 54.612 54.840 0.016 0.000 0.955 32 L CB 0.269 42.338 42.059 0.016 0.000 1.289 32 L HN 0.087 nan 8.230 nan 0.000 0.542 33 D N 1.852 122.268 120.400 0.026 0.000 2.469 33 D HA -0.176 4.465 4.640 0.001 0.000 0.216 33 D C 1.239 177.558 176.300 0.031 0.000 1.104 33 D CA 1.819 55.834 54.000 0.026 0.000 0.950 33 D CB 0.153 40.968 40.800 0.025 0.000 1.283 33 D HN 0.283 nan 8.370 nan 0.000 0.502 34 A N -0.945 121.897 122.820 0.037 0.000 2.249 34 A HA 0.236 4.556 4.320 0.001 0.000 0.281 34 A C 1.178 178.792 177.584 0.051 0.000 1.127 34 A CA 0.037 52.097 52.037 0.039 0.000 0.833 34 A CB 0.200 19.228 19.000 0.046 0.000 1.140 34 A HN 0.420 nan 8.150 nan 0.000 0.502 35 Q N -0.123 119.695 119.800 0.030 0.000 2.297 35 Q HA -0.062 4.278 4.340 0.001 0.000 0.204 35 Q C 1.383 177.452 176.000 0.115 0.000 0.962 35 Q CA 1.418 57.233 55.803 0.019 0.000 0.879 35 Q CB -0.128 28.496 28.738 -0.190 0.000 0.947 35 Q HN 0.779 nan 8.270 nan 0.000 0.462 36 S N -0.251 115.538 115.700 0.149 0.000 2.614 36 S HA 0.446 4.917 4.470 0.001 0.000 0.230 36 S C 0.582 175.262 174.600 0.132 0.000 0.952 36 S CA -0.411 57.923 58.200 0.222 0.000 0.949 36 S CB 0.312 63.660 63.200 0.246 0.000 0.786 36 S HN 0.280 nan 8.310 nan 0.000 0.478 37 A N 3.643 126.518 122.820 0.093 0.000 2.462 37 A HA 0.448 4.768 4.320 0.001 0.000 0.243 37 A C -0.321 177.291 177.584 0.047 0.000 1.076 37 A CA -1.316 50.756 52.037 0.058 0.000 0.773 37 A CB 0.112 19.136 19.000 0.039 0.000 1.010 37 A HN 0.289 nan 8.150 nan 0.000 0.493 38 P HA -0.183 nan 4.420 nan 0.000 0.216 38 P C 0.777 178.084 177.300 0.011 0.000 1.157 38 P CA 1.383 64.499 63.100 0.026 0.000 0.880 38 P CB 0.109 31.823 31.700 0.022 0.000 0.791 39 L N -1.391 119.831 121.223 -0.002 0.000 2.848 39 L HA 0.231 4.572 4.340 0.001 0.000 0.240 39 L C 1.116 177.945 176.870 -0.068 0.000 1.232 39 L CA -0.485 54.342 54.840 -0.022 0.000 1.031 39 L CB -0.180 41.871 42.059 -0.013 0.000 1.338 39 L HN -0.201 nan 8.230 nan 0.000 0.509 40 R N 1.583 122.034 120.500 -0.081 0.000 2.870 40 R HA 0.245 4.586 4.340 0.001 0.000 0.254 40 R C -0.791 175.297 176.300 -0.354 0.000 1.392 40 R CA -0.175 55.810 56.100 -0.191 0.000 1.322 40 R CB -0.130 30.124 30.300 -0.076 0.000 1.205 40 R HN 0.075 nan 8.270 nan 0.000 0.597 41 V N 0.504 120.174 119.914 -0.407 0.000 2.667 41 V HA 0.640 4.761 4.120 0.001 0.000 0.308 41 V C -1.056 174.693 176.094 -0.574 0.000 1.048 41 V CA -1.092 60.990 62.300 -0.363 0.000 0.928 41 V CB 1.586 33.342 31.823 -0.111 0.000 1.004 41 V HN 0.393 nan 8.190 nan 0.000 0.444 42 Y N 1.996 122.239 120.300 -0.095 0.000 2.328 42 Y HA 0.639 5.190 4.550 0.001 0.000 0.333 42 Y C 0.225 176.087 175.900 -0.064 0.000 0.958 42 Y CA -0.998 57.001 58.100 -0.169 0.000 1.167 42 Y CB 1.825 40.074 38.460 -0.352 0.000 1.151 42 Y HN 0.560 nan 8.280 nan 0.000 0.470 43 V N 4.364 124.339 119.914 0.101 0.000 2.572 43 V HA 0.038 4.159 4.120 0.001 0.000 0.291 43 V C 0.593 176.730 176.094 0.071 0.000 1.039 43 V CA 0.228 62.576 62.300 0.079 0.000 1.055 43 V CB 1.137 33.009 31.823 0.082 0.000 0.969 43 V HN 0.852 nan 8.190 nan 0.000 0.482 44 E N 2.722 122.943 120.200 0.036 0.000 2.228 44 E HA 0.216 4.567 4.350 0.001 0.000 0.197 44 E C 0.449 177.043 176.600 -0.009 0.000 0.909 44 E CA 0.282 56.673 56.400 -0.015 0.000 0.911 44 E CB 0.983 30.676 29.700 -0.012 0.000 0.887 44 E HN 0.818 nan 8.360 nan 0.000 0.481 45 E N 0.021 120.240 120.200 0.031 0.000 2.375 45 E HA 0.362 4.713 4.350 0.001 0.000 0.280 45 E C -1.564 175.081 176.600 0.074 0.000 0.972 45 E CA -0.307 56.128 56.400 0.057 0.000 0.782 45 E CB 1.537 31.233 29.700 -0.006 0.000 1.229 45 E HN -0.093 nan 8.360 nan 0.000 0.439 46 L N 3.711 125.020 121.223 0.143 0.000 2.298 46 L HA 0.494 4.835 4.340 0.001 0.000 0.284 46 L C -0.470 176.421 176.870 0.035 0.000 1.013 46 L CA -0.578 54.304 54.840 0.071 0.000 0.824 46 L CB 1.323 43.460 42.059 0.131 0.000 1.221 46 L HN 0.364 nan 8.230 nan 0.000 0.418 47 K N 5.600 125.991 120.400 -0.014 0.000 2.473 47 K HA 0.361 4.682 4.320 0.001 0.000 0.246 47 K C -2.498 174.086 176.600 -0.026 0.000 1.011 47 K CA -1.603 54.675 56.287 -0.015 0.000 0.984 47 K CB 1.584 34.072 32.500 -0.019 0.000 1.250 47 K HN 0.237 nan 8.250 nan 0.000 0.454 48 P HA 0.015 nan 4.420 nan 0.000 0.280 48 P C -0.293 177.009 177.300 0.003 0.000 1.244 48 P CA -0.306 62.789 63.100 -0.008 0.000 0.784 48 P CB 1.130 32.836 31.700 0.009 0.000 0.913 49 T N 0.130 114.690 114.554 0.011 0.000 2.913 49 T HA 0.322 4.673 4.350 0.001 0.000 0.287 49 T C -1.304 173.407 174.700 0.019 0.000 1.008 49 T CA -1.930 60.178 62.100 0.012 0.000 1.067 49 T CB 0.548 69.425 68.868 0.014 0.000 0.996 49 T HN 0.251 nan 8.240 nan 0.000 0.513 50 P HA -0.047 nan 4.420 nan 0.000 0.222 50 P C 0.712 178.022 177.300 0.017 0.000 1.147 50 P CA 0.913 64.020 63.100 0.012 0.000 0.790 50 P CB 0.104 31.807 31.700 0.006 0.000 0.780 51 E N -0.588 119.624 120.200 0.019 0.000 2.485 51 E HA 0.152 4.503 4.350 0.001 0.000 0.194 51 E C 1.292 177.913 176.600 0.034 0.000 1.098 51 E CA 0.334 56.747 56.400 0.022 0.000 0.878 51 E CB -0.604 29.107 29.700 0.019 0.000 0.939 51 E HN 0.275 nan 8.360 nan 0.000 0.503 52 G N 1.470 110.297 108.800 0.046 0.000 2.225 52 G HA2 -0.256 3.705 3.960 0.001 0.000 0.254 52 G HA3 -0.256 3.705 3.960 0.001 0.000 0.254 52 G C 0.166 175.146 174.900 0.134 0.000 0.988 52 G CA 0.369 45.514 45.100 0.074 0.000 0.625 52 G HN 0.286 nan 8.290 nan 0.000 0.527 53 D N -0.430 120.035 120.400 0.108 0.000 2.380 53 D HA 0.614 5.254 4.640 0.001 0.000 0.254 53 D C 0.258 176.608 176.300 0.082 0.000 1.288 53 D CA 0.077 54.157 54.000 0.133 0.000 1.008 53 D CB 1.032 41.877 40.800 0.074 0.000 1.099 53 D HN 0.447 nan 8.370 nan 0.000 0.537 54 L N -0.090 121.132 121.223 -0.003 0.000 2.491 54 L HA 0.255 4.596 4.340 0.001 0.000 0.267 54 L C -1.072 175.720 176.870 -0.130 0.000 0.971 54 L CA -0.374 54.387 54.840 -0.133 0.000 0.857 54 L CB 1.523 43.339 42.059 -0.405 0.000 1.226 54 L HN 0.221 nan 8.230 nan 0.000 0.408 55 E N 5.776 125.924 120.200 -0.087 0.000 2.259 55 E HA 0.454 4.804 4.350 0.001 0.000 0.281 55 E C -0.869 175.675 176.600 -0.093 0.000 1.027 55 E CA -0.248 56.109 56.400 -0.072 0.000 0.838 55 E CB 1.718 31.394 29.700 -0.041 0.000 1.066 55 E HN 0.504 nan 8.360 nan 0.000 0.401 56 I N 3.831 124.343 120.570 -0.097 0.000 2.382 56 I HA 0.170 4.341 4.170 0.001 0.000 0.286 56 I C -0.704 175.379 176.117 -0.057 0.000 1.002 56 I CA -0.825 60.413 61.300 -0.104 0.000 1.135 56 I CB 0.913 38.821 38.000 -0.154 0.000 1.288 56 I HN 0.265 nan 8.210 nan 0.000 0.448 57 L N 7.646 128.848 121.223 -0.035 0.000 2.264 57 L HA 0.545 4.885 4.340 0.001 0.000 0.289 57 L C -0.257 176.612 176.870 -0.003 0.000 1.044 57 L CA -0.297 54.534 54.840 -0.016 0.000 0.807 57 L CB 0.865 42.917 42.059 -0.011 0.000 1.192 57 L HN 0.493 nan 8.230 nan 0.000 0.425 58 L N 2.202 123.430 121.223 0.008 0.000 2.397 58 L HA 0.712 5.053 4.340 0.001 0.000 0.251 58 L C -0.586 176.318 176.870 0.057 0.000 1.064 58 L CA -0.813 54.047 54.840 0.033 0.000 0.859 58 L CB 1.529 43.601 42.059 0.022 0.000 1.468 58 L HN 0.430 nan 8.230 nan 0.000 0.411 59 Q N 0.027 119.893 119.800 0.110 0.000 2.399 59 Q HA 0.770 5.111 4.340 0.001 0.000 0.276 59 Q C -1.359 174.771 176.000 0.217 0.000 1.098 59 Q CA -1.035 54.859 55.803 0.152 0.000 0.827 59 Q CB 2.973 31.810 28.738 0.165 0.000 1.386 59 Q HN 0.603 nan 8.270 nan 0.000 0.443 60 K N 0.732 121.261 120.400 0.214 0.000 2.569 60 K HA 0.139 4.460 4.320 0.001 0.000 0.259 60 K C -1.927 174.833 176.600 0.267 0.000 0.932 60 K CA -0.571 55.856 56.287 0.233 0.000 0.833 60 K CB 1.471 34.041 32.500 0.116 0.000 1.340 60 K HN 0.724 nan 8.250 nan 0.000 0.429 61 W N 5.761 127.130 121.300 0.115 0.000 2.507 61 W HA 0.090 4.751 4.660 0.002 0.000 0.334 61 W C 0.212 176.764 176.519 0.055 0.000 1.165 61 W CA 0.378 57.772 57.345 0.081 0.000 1.460 61 W CB 1.072 30.590 29.460 0.098 0.000 1.404 61 W HN 0.925 nan 8.180 nan 0.000 0.435 62 E N 2.688 122.844 120.200 -0.073 0.000 2.045 62 E HA -0.102 4.248 4.350 0.001 0.000 0.195 62 E C 1.680 178.201 176.600 -0.133 0.000 0.953 62 E CA 0.735 57.099 56.400 -0.060 0.000 0.859 62 E CB 0.162 29.825 29.700 -0.062 0.000 0.854 62 E HN 0.331 nan 8.360 nan 0.000 0.471 63 N N 0.125 118.686 118.700 -0.231 0.000 2.236 63 N HA -0.049 4.692 4.740 0.001 0.000 0.195 63 N C 0.394 175.704 175.510 -0.333 0.000 1.048 63 N CA 1.147 54.074 53.050 -0.204 0.000 0.927 63 N CB 0.072 38.454 38.487 -0.175 0.000 1.112 63 N HN 0.099 nan 8.380 nan 0.000 0.482 64 D N -0.006 120.098 120.400 -0.493 0.000 2.563 64 D HA 0.143 4.784 4.640 0.001 0.000 0.256 64 D C -0.823 174.905 176.300 -0.953 0.000 1.400 64 D CA 0.098 53.741 54.000 -0.596 0.000 0.800 64 D CB 1.295 41.993 40.800 -0.169 0.000 1.145 64 D HN 0.244 nan 8.370 nan 0.000 0.501 65 E N 0.280 119.916 120.200 -0.939 0.000 2.277 65 E HA 0.236 4.587 4.350 0.001 0.000 0.266 65 E C -0.693 175.490 176.600 -0.694 0.000 0.901 65 E CA -0.627 55.361 56.400 -0.687 0.000 0.782 65 E CB 2.852 32.357 29.700 -0.324 0.000 1.228 65 E HN -0.051 nan 8.360 nan 0.000 0.424 66 c N 2.633 121.043 118.600 -0.316 0.000 2.158 66 c HA 0.522 5.093 4.570 0.001 0.000 0.350 66 c C 0.451 174.534 174.090 -0.011 0.000 1.064 66 c CA -0.338 55.999 56.329 0.014 0.000 1.507 66 c CB -2.078 40.563 42.510 0.218 0.000 1.934 66 c HN 0.611 nan 8.230 nan 0.000 0.479 67 A N 5.465 128.268 122.820 -0.027 0.000 2.354 67 A HA 0.440 4.761 4.320 0.001 0.000 0.269 67 A C -0.068 177.530 177.584 0.022 0.000 1.109 67 A CA -0.076 51.950 52.037 -0.018 0.000 0.800 67 A CB 0.359 19.337 19.000 -0.037 0.000 1.045 67 A HN 0.890 nan 8.150 nan 0.000 0.489 68 Q N 1.408 121.215 119.800 0.011 0.000 2.331 68 Q HA 0.294 4.635 4.340 0.001 0.000 0.257 68 Q C -0.677 175.330 176.000 0.010 0.000 0.957 68 Q CA -0.069 55.745 55.803 0.019 0.000 0.923 68 Q CB 1.183 29.927 28.738 0.011 0.000 1.212 68 Q HN 0.658 nan 8.270 nan 0.000 0.443 69 K N 2.066 122.476 120.400 0.015 0.000 2.221 69 K HA 0.456 4.777 4.320 0.001 0.000 0.243 69 K C -0.720 175.880 176.600 0.000 0.000 0.968 69 K CA -0.753 55.538 56.287 0.007 0.000 0.846 69 K CB 1.741 34.247 32.500 0.010 0.000 1.141 69 K HN 0.201 nan 8.250 nan 0.000 0.434 70 K N 2.948 123.344 120.400 -0.006 0.000 2.535 70 K HA 0.361 4.681 4.320 0.001 0.000 0.253 70 K C -1.216 175.374 176.600 -0.017 0.000 0.953 70 K CA -0.340 55.939 56.287 -0.013 0.000 0.863 70 K CB 0.726 33.218 32.500 -0.013 0.000 1.111 70 K HN 0.500 nan 8.250 nan 0.000 0.431 71 I N 4.773 125.327 120.570 -0.027 0.000 2.437 71 I HA 0.342 4.513 4.170 0.001 0.000 0.298 71 I C -0.305 175.787 176.117 -0.042 0.000 0.984 71 I CA -1.269 60.013 61.300 -0.030 0.000 1.214 71 I CB 1.574 39.554 38.000 -0.034 0.000 1.365 71 I HN 0.574 nan 8.210 nan 0.000 0.469 72 I N 5.706 126.259 120.570 -0.029 0.000 2.378 72 I HA 0.573 4.743 4.170 0.001 0.000 0.291 72 I C -0.259 175.846 176.117 -0.019 0.000 0.992 72 I CA -0.106 61.176 61.300 -0.028 0.000 1.154 72 I CB 1.321 39.315 38.000 -0.010 0.000 1.315 72 I HN 0.591 nan 8.210 nan 0.000 0.448 73 A N 6.544 129.341 122.820 -0.039 0.000 2.249 73 A HA 0.589 4.910 4.320 0.001 0.000 0.314 73 A C -0.315 177.356 177.584 0.146 0.000 1.290 73 A CA -0.548 51.497 52.037 0.013 0.000 0.893 73 A CB 0.031 18.947 19.000 -0.139 0.000 1.165 73 A HN 0.769 nan 8.150 nan 0.000 0.530 74 E N 1.864 122.163 120.200 0.165 0.000 2.313 74 E HA 0.280 4.631 4.350 0.001 0.000 0.276 74 E C 0.046 176.777 176.600 0.220 0.000 1.031 74 E CA -0.432 56.064 56.400 0.161 0.000 0.857 74 E CB 0.983 30.730 29.700 0.079 0.000 1.040 74 E HN 0.712 nan 8.360 nan 0.000 0.408 75 K N 0.778 121.266 120.400 0.148 0.000 2.219 75 K HA 0.263 4.584 4.320 0.001 0.000 0.258 75 K C 0.045 176.557 176.600 -0.148 0.000 1.008 75 K CA -0.519 55.704 56.287 -0.107 0.000 0.928 75 K CB 0.857 33.312 32.500 -0.076 0.000 0.983 75 K HN 0.522 nan 8.250 nan 0.000 0.484 76 T N -1.466 112.928 114.554 -0.266 0.000 2.718 76 T HA 0.305 4.656 4.350 0.001 0.000 0.267 76 T C 0.780 175.392 174.700 -0.147 0.000 0.957 76 T CA -0.917 61.086 62.100 -0.161 0.000 1.025 76 T CB 0.962 69.742 68.868 -0.147 0.000 1.355 76 T HN 0.590 nan 8.240 nan 0.000 0.572 77 K N -0.536 119.804 120.400 -0.100 0.000 2.097 77 K HA 0.091 4.411 4.320 0.001 0.000 0.206 77 K C 0.150 176.695 176.600 -0.091 0.000 1.049 77 K CA 1.012 57.253 56.287 -0.077 0.000 0.933 77 K CB -0.499 31.971 32.500 -0.052 0.000 0.717 77 K HN 0.430 nan 8.250 nan 0.000 0.442 78 I N 2.224 122.727 120.570 -0.112 0.000 2.371 78 I HA 0.026 4.197 4.170 0.001 0.000 0.290 78 I C -1.559 174.448 176.117 -0.184 0.000 1.028 78 I CA -2.004 59.231 61.300 -0.110 0.000 1.345 78 I CB 1.005 38.953 38.000 -0.087 0.000 1.407 78 I HN -0.032 nan 8.210 nan 0.000 0.501 79 P HA -0.098 nan 4.420 nan 0.000 0.230 79 P C 0.844 178.045 177.300 -0.165 0.000 1.158 79 P CA 0.835 63.840 63.100 -0.159 0.000 0.769 79 P CB 0.384 32.056 31.700 -0.047 0.000 0.807 80 A N -0.629 122.130 122.820 -0.101 0.000 2.220 80 A HA 0.254 4.575 4.320 0.001 0.000 0.211 80 A C 0.974 178.575 177.584 0.028 0.000 1.176 80 A CA 0.234 52.289 52.037 0.029 0.000 0.834 80 A CB 0.027 19.062 19.000 0.060 0.000 0.868 80 A HN 0.044 nan 8.150 nan 0.000 0.488 81 V N 0.246 120.050 119.914 -0.184 0.000 2.547 81 V HA 0.615 4.736 4.120 0.001 0.000 0.299 81 V C -0.852 175.011 176.094 -0.383 0.000 1.040 81 V CA -0.409 61.827 62.300 -0.108 0.000 0.913 81 V CB 1.095 32.874 31.823 -0.073 0.000 0.992 81 V HN 0.310 nan 8.190 nan 0.000 0.449 82 F N 1.814 121.765 119.950 0.001 0.000 2.588 82 F HA 0.589 5.114 4.527 -0.002 0.000 0.314 82 F C 0.090 175.888 175.800 -0.002 0.000 1.069 82 F CA -1.015 56.980 58.000 -0.007 0.000 0.931 82 F CB 2.135 41.120 39.000 -0.025 0.000 1.260 82 F HN 0.207 nan 8.300 nan 0.000 0.465 83 K N 3.405 123.908 120.400 0.172 0.000 2.293 83 K HA 0.556 4.877 4.320 0.001 0.000 0.267 83 K C -0.628 176.027 176.600 0.092 0.000 1.010 83 K CA -0.467 55.879 56.287 0.098 0.000 0.875 83 K CB 1.179 33.712 32.500 0.054 0.000 1.106 83 K HN 0.514 nan 8.250 nan 0.000 0.450 84 I N -0.681 119.932 120.570 0.071 0.000 2.764 84 I HA 0.199 4.369 4.170 0.001 0.000 0.294 84 I C -0.401 175.736 176.117 0.032 0.000 1.045 84 I CA -0.850 60.477 61.300 0.045 0.000 1.340 84 I CB 0.738 38.757 38.000 0.030 0.000 1.436 84 I HN 0.492 nan 8.210 nan 0.000 0.567 85 D N 4.255 124.668 120.400 0.022 0.000 2.441 85 D HA 0.530 5.171 4.640 0.001 0.000 0.243 85 D C -0.109 176.199 176.300 0.014 0.000 1.257 85 D CA -0.009 54.001 54.000 0.017 0.000 1.027 85 D CB 0.181 40.988 40.800 0.011 0.000 1.084 85 D HN 0.866 nan 8.370 nan 0.000 0.514 86 A N 1.275 124.105 122.820 0.016 0.000 2.567 86 A HA 0.300 4.621 4.320 0.001 0.000 0.291 86 A C 0.599 178.191 177.584 0.013 0.000 1.048 86 A CA -0.983 51.062 52.037 0.013 0.000 0.661 86 A CB 0.409 19.417 19.000 0.014 0.000 1.288 86 A HN 0.413 nan 8.150 nan 0.000 0.424 87 L N 0.818 122.048 121.223 0.011 0.000 1.991 87 L HA -0.150 4.190 4.340 0.001 0.000 0.221 87 L C 0.335 177.213 176.870 0.012 0.000 1.079 87 L CA 2.320 57.166 54.840 0.010 0.000 0.778 87 L CB -0.762 41.302 42.059 0.009 0.000 0.893 87 L HN 0.810 nan 8.230 nan 0.000 0.437 88 N N 3.105 121.813 118.700 0.013 0.000 2.355 88 N HA -0.101 4.640 4.740 0.001 0.000 0.282 88 N C -0.377 175.144 175.510 0.018 0.000 1.374 88 N CA 0.660 53.719 53.050 0.015 0.000 0.929 88 N CB -0.135 38.362 38.487 0.016 0.000 1.278 88 N HN 0.515 nan 8.380 nan 0.000 0.491 89 E N 1.907 122.117 120.200 0.017 0.000 1.800 89 E HA 0.019 4.370 4.350 0.001 0.000 0.262 89 E C -0.509 176.106 176.600 0.024 0.000 1.219 89 E CA -0.052 56.359 56.400 0.019 0.000 1.051 89 E CB -0.132 29.576 29.700 0.014 0.000 1.074 89 E HN 0.380 nan 8.360 nan 0.000 0.433 90 N N 2.400 121.118 118.700 0.031 0.000 2.443 90 N HA 0.259 5.000 4.740 0.001 0.000 0.295 90 N C -0.640 174.903 175.510 0.054 0.000 1.076 90 N CA -0.395 52.679 53.050 0.039 0.000 0.919 90 N CB 1.194 39.705 38.487 0.040 0.000 1.176 90 N HN 0.107 nan 8.380 nan 0.000 0.487 91 K N 0.155 120.593 120.400 0.063 0.000 2.259 91 K HA 0.638 4.959 4.320 0.001 0.000 0.249 91 K C -1.087 175.585 176.600 0.119 0.000 0.942 91 K CA -0.814 55.525 56.287 0.087 0.000 0.816 91 K CB 2.105 34.645 32.500 0.067 0.000 1.155 91 K HN 0.107 nan 8.250 nan 0.000 0.428 92 V N 4.169 124.182 119.914 0.165 0.000 2.378 92 V HA 0.347 4.468 4.120 0.001 0.000 0.288 92 V C -1.141 175.101 176.094 0.246 0.000 1.016 92 V CA -0.839 61.575 62.300 0.191 0.000 0.840 92 V CB 0.921 32.799 31.823 0.092 0.000 0.994 92 V HN 0.502 nan 8.190 nan 0.000 0.431 93 L N 5.918 127.278 121.223 0.228 0.000 2.313 93 L HA 0.608 4.949 4.340 0.001 0.000 0.283 93 L C -0.193 176.809 176.870 0.220 0.000 1.013 93 L CA -0.507 54.454 54.840 0.200 0.000 0.816 93 L CB 1.841 43.978 42.059 0.131 0.000 1.236 93 L HN 0.312 nan 8.230 nan 0.000 0.419 94 V N 4.508 124.540 119.914 0.198 0.000 2.364 94 V HA 0.142 4.263 4.120 0.001 0.000 0.272 94 V C 0.908 177.073 176.094 0.119 0.000 1.036 94 V CA -0.313 62.083 62.300 0.160 0.000 0.880 94 V CB 1.239 33.139 31.823 0.128 0.000 0.991 94 V HN 0.628 nan 8.190 nan 0.000 0.460 95 L N 2.855 124.149 121.223 0.118 0.000 2.127 95 L HA 0.295 4.635 4.340 0.001 0.000 0.203 95 L C 0.718 177.636 176.870 0.080 0.000 1.080 95 L CA 1.431 56.328 54.840 0.095 0.000 0.768 95 L CB -0.265 41.857 42.059 0.105 0.000 0.924 95 L HN 0.804 nan 8.230 nan 0.000 0.444 96 D N -2.909 117.541 120.400 0.082 0.000 2.683 96 D HA 0.450 5.091 4.640 0.001 0.000 0.246 96 D C -1.178 175.097 176.300 -0.042 0.000 1.238 96 D CA -0.205 53.831 54.000 0.060 0.000 0.759 96 D CB 1.611 42.514 40.800 0.172 0.000 1.349 96 D HN -0.147 nan 8.370 nan 0.000 0.426 97 T N 0.267 114.663 114.554 -0.264 0.000 3.168 97 T HA 0.350 4.701 4.350 0.001 0.000 0.373 97 T C -1.412 172.819 174.700 -0.782 0.000 1.681 97 T CA -0.363 61.344 62.100 -0.654 0.000 1.135 97 T CB 0.854 69.418 68.868 -0.507 0.000 1.477 97 T HN 0.384 nan 8.240 nan 0.000 0.480 98 D N 2.221 122.118 120.400 -0.840 0.000 2.395 98 D HA 0.149 4.790 4.640 0.001 0.000 0.213 98 D C 0.875 177.047 176.300 -0.213 0.000 1.110 98 D CA -0.069 53.662 54.000 -0.449 0.000 0.835 98 D CB -0.366 40.324 40.800 -0.184 0.000 0.965 98 D HN 0.675 nan 8.370 nan 0.000 0.505 99 Y N 0.788 121.059 120.300 -0.049 0.000 3.049 99 Y HA -0.436 4.114 4.550 0.001 0.000 0.478 99 Y C 1.848 177.788 175.900 0.068 0.000 1.177 99 Y CA 1.961 60.111 58.100 0.083 0.000 2.663 99 Y CB -1.662 36.826 38.460 0.048 0.000 0.854 99 Y HN 0.389 nan 8.280 nan 0.000 0.525 100 K N 0.452 120.946 120.400 0.157 0.000 2.314 100 K HA 0.167 4.488 4.320 0.001 0.000 0.198 100 K C 1.459 178.102 176.600 0.072 0.000 1.045 100 K CA 1.358 57.693 56.287 0.080 0.000 0.988 100 K CB 0.269 32.815 32.500 0.077 0.000 0.783 100 K HN 0.412 nan 8.250 nan 0.000 0.484 101 K N -0.246 120.231 120.400 0.129 0.000 2.469 101 K HA 0.141 4.462 4.320 0.001 0.000 0.228 101 K C 0.168 177.016 176.600 0.414 0.000 1.266 101 K CA -0.045 56.380 56.287 0.229 0.000 0.775 101 K CB 0.236 32.912 32.500 0.294 0.000 1.582 101 K HN 0.093 nan 8.250 nan 0.000 0.415 102 Y N -0.291 120.188 120.300 0.298 0.000 2.730 102 Y HA 0.783 5.334 4.550 0.002 0.000 0.325 102 Y C -0.954 175.019 175.900 0.122 0.000 1.132 102 Y CA -1.627 56.634 58.100 0.267 0.000 1.206 102 Y CB 0.956 39.482 38.460 0.111 0.000 1.390 102 Y HN -0.022 nan 8.280 nan 0.000 0.555 103 L N 1.542 122.758 121.223 -0.011 0.000 2.751 103 L HA 0.460 4.801 4.340 0.001 0.000 0.261 103 L C -2.260 174.594 176.870 -0.027 0.000 0.927 103 L CA -0.349 54.341 54.840 -0.250 0.000 0.968 103 L CB 1.470 43.040 42.059 -0.816 0.000 1.432 103 L HN 0.748 nan 8.230 nan 0.000 0.439 104 L N 5.597 126.878 121.223 0.097 0.000 2.296 104 L HA 0.694 5.035 4.340 0.001 0.000 0.286 104 L C -0.637 176.338 176.870 0.175 0.000 1.023 104 L CA -0.592 54.323 54.840 0.126 0.000 0.812 104 L CB 1.334 43.523 42.059 0.217 0.000 1.223 104 L HN 0.610 nan 8.230 nan 0.000 0.421 105 F N 1.239 121.182 119.950 -0.011 0.000 2.643 105 F HA 0.839 5.368 4.527 0.003 0.000 0.314 105 F C -1.165 174.655 175.800 0.035 0.000 1.096 105 F CA -1.165 56.830 58.000 -0.009 0.000 0.953 105 F CB 1.515 40.468 39.000 -0.079 0.000 1.345 105 F HN 0.328 nan 8.300 nan 0.000 0.468 106 c N 2.919 121.606 118.600 0.145 0.000 2.608 106 c HA 0.650 5.221 4.570 0.001 0.000 0.325 106 c C -0.384 173.806 174.090 0.167 0.000 1.147 106 c CA -0.788 55.546 56.329 0.008 0.000 1.359 106 c CB 1.411 43.934 42.510 0.021 0.000 1.912 106 c HN 0.880 nan 8.230 nan 0.000 0.466 107 M N 2.698 122.368 119.600 0.116 0.000 2.314 107 M HA 0.501 4.982 4.480 0.001 0.000 0.342 107 M C -0.128 176.213 176.300 0.068 0.000 1.171 107 M CA 0.309 55.694 55.300 0.143 0.000 1.098 107 M CB 1.406 34.094 32.600 0.147 0.000 1.559 107 M HN 0.765 nan 8.290 nan 0.000 0.459 108 E N 1.875 122.114 120.200 0.064 0.000 2.392 108 E HA 0.311 4.662 4.350 0.001 0.000 0.279 108 E C -1.849 174.771 176.600 0.034 0.000 0.964 108 E CA -0.628 55.794 56.400 0.037 0.000 0.777 108 E CB 2.180 31.901 29.700 0.035 0.000 1.249 108 E HN 0.722 nan 8.360 nan 0.000 0.449 109 N N 0.627 119.339 118.700 0.021 0.000 2.424 109 N HA 0.180 4.921 4.740 0.001 0.000 0.271 109 N C 0.203 175.722 175.510 0.015 0.000 0.985 109 N CA -0.079 52.982 53.050 0.019 0.000 0.921 109 N CB 1.240 39.736 38.487 0.014 0.000 1.149 109 N HN 0.271 nan 8.380 nan 0.000 0.492 110 S N 1.423 117.133 115.700 0.016 0.000 2.442 110 S HA -0.149 4.321 4.470 0.001 0.000 0.236 110 S C 1.680 176.285 174.600 0.008 0.000 1.007 110 S CA 1.128 59.335 58.200 0.012 0.000 0.965 110 S CB -0.058 63.149 63.200 0.013 0.000 0.773 110 S HN 0.732 nan 8.310 nan 0.000 0.504 111 A N 1.351 124.176 122.820 0.009 0.000 1.861 111 A HA 0.090 4.411 4.320 0.001 0.000 0.212 111 A C 0.864 178.451 177.584 0.005 0.000 1.199 111 A CA 0.520 52.562 52.037 0.007 0.000 0.613 111 A CB 0.039 19.043 19.000 0.007 0.000 0.846 111 A HN 0.455 nan 8.150 nan 0.000 0.446 112 E N -0.477 119.726 120.200 0.005 0.000 2.489 112 E HA 0.247 4.598 4.350 0.001 0.000 0.232 112 E C -2.324 174.277 176.600 0.001 0.000 0.990 112 E CA -1.886 54.516 56.400 0.003 0.000 0.768 112 E CB 1.750 31.452 29.700 0.004 0.000 1.270 112 E HN 0.236 nan 8.360 nan 0.000 0.423 113 P HA -0.156 nan 4.420 nan 0.000 0.210 113 P C 0.912 178.202 177.300 -0.017 0.000 1.192 113 P CA 0.939 64.035 63.100 -0.007 0.000 0.913 113 P CB 0.348 32.044 31.700 -0.007 0.000 0.774 114 E N -0.520 119.667 120.200 -0.022 0.000 2.267 114 E HA -0.206 4.145 4.350 0.001 0.000 0.197 114 E C 1.912 178.492 176.600 -0.034 0.000 0.998 114 E CA 0.881 57.259 56.400 -0.037 0.000 0.830 114 E CB -0.258 29.423 29.700 -0.032 0.000 0.751 114 E HN 0.448 nan 8.360 nan 0.000 0.491 115 Q N -0.519 119.272 119.800 -0.016 0.000 2.408 115 Q HA 0.068 4.409 4.340 0.001 0.000 0.205 115 Q C 0.035 176.031 176.000 -0.007 0.000 0.919 115 Q CA 0.312 56.111 55.803 -0.007 0.000 0.932 115 Q CB 0.860 29.600 28.738 0.003 0.000 1.058 115 Q HN -0.033 nan 8.270 nan 0.000 0.517 116 S N 0.931 116.625 115.700 -0.011 0.000 2.317 116 S HA 0.352 4.823 4.470 0.001 0.000 0.144 116 S C -1.232 173.362 174.600 -0.010 0.000 1.660 116 S CA -0.527 57.669 58.200 -0.006 0.000 1.273 116 S CB 0.660 63.862 63.200 0.003 0.000 1.330 116 S HN 0.099 nan 8.310 nan 0.000 0.395 117 L N 2.349 123.558 121.223 -0.024 0.000 2.406 117 L HA 0.790 5.131 4.340 0.001 0.000 0.272 117 L C -1.427 175.419 176.870 -0.040 0.000 0.980 117 L CA -0.440 54.382 54.840 -0.030 0.000 0.831 117 L CB 1.634 43.665 42.059 -0.045 0.000 1.253 117 L HN 0.269 nan 8.230 nan 0.000 0.406 118 V N 4.292 124.184 119.914 -0.037 0.000 2.638 118 V HA 0.627 4.747 4.120 0.001 0.000 0.306 118 V C -0.620 175.409 176.094 -0.109 0.000 1.052 118 V CA -0.464 61.802 62.300 -0.057 0.000 0.885 118 V CB 1.826 33.621 31.823 -0.047 0.000 0.999 118 V HN 0.924 nan 8.190 nan 0.000 0.424 119 c N 3.706 122.242 118.600 -0.106 0.000 2.779 119 c HA 0.797 5.368 4.570 0.001 0.000 0.314 119 c C -0.254 173.735 174.090 -0.167 0.000 1.231 119 c CA -0.724 55.508 56.329 -0.161 0.000 1.652 119 c CB 1.939 44.462 42.510 0.022 0.000 2.198 119 c HN 0.912 nan 8.230 nan 0.000 0.483 120 Q N -0.347 119.169 119.800 -0.473 0.000 2.553 120 Q HA 0.538 4.879 4.340 0.001 0.000 0.293 120 Q C -1.530 174.050 176.000 -0.700 0.000 1.038 120 Q CA -0.449 55.031 55.803 -0.538 0.000 0.777 120 Q CB 2.383 30.773 28.738 -0.579 0.000 1.487 120 Q HN 0.806 nan 8.270 nan 0.000 0.426 121 C N 2.606 121.452 119.300 -0.757 0.000 2.356 121 C HA 0.585 5.046 4.460 0.001 0.000 0.324 121 C C -0.959 173.923 174.990 -0.180 0.000 1.167 121 C CA -0.385 58.263 59.018 -0.617 0.000 1.420 121 C CB -0.878 26.293 27.740 -0.947 0.000 2.036 121 C HN 0.621 nan 8.230 nan 0.000 0.435 122 L N 6.858 128.051 121.223 -0.049 0.000 2.307 122 L HA 0.787 5.128 4.340 0.001 0.000 0.282 122 L C 0.189 177.242 176.870 0.306 0.000 1.051 122 L CA -0.426 54.477 54.840 0.105 0.000 0.804 122 L CB 1.416 43.400 42.059 -0.125 0.000 1.197 122 L HN 0.570 nan 8.230 nan 0.000 0.431 123 V N -0.115 120.093 119.914 0.491 0.000 2.960 123 V HA 0.558 4.679 4.120 0.001 0.000 0.315 123 V C 0.706 177.163 176.094 0.605 0.000 1.087 123 V CA -0.971 61.642 62.300 0.522 0.000 0.982 123 V CB 2.267 34.270 31.823 0.301 0.000 1.039 123 V HN 0.653 nan 8.190 nan 0.000 0.437 124 R N 0.926 121.638 120.500 0.355 0.000 2.073 124 R HA 0.099 4.439 4.340 0.001 0.000 0.229 124 R C 1.056 177.505 176.300 0.249 0.000 1.120 124 R CA 1.560 57.717 56.100 0.095 0.000 0.967 124 R CB -0.432 29.804 30.300 -0.107 0.000 0.862 124 R HN 0.997 nan 8.270 nan 0.000 0.436 125 T N -0.679 113.963 114.554 0.146 0.000 2.950 125 T HA 0.372 4.723 4.350 0.001 0.000 0.288 125 T C -2.442 172.042 174.700 -0.360 0.000 1.035 125 T CA -2.021 60.067 62.100 -0.020 0.000 1.028 125 T CB 2.620 71.470 68.868 -0.031 0.000 1.109 125 T HN -0.043 nan 8.240 nan 0.000 0.514 126 P HA 0.276 nan 4.420 nan 0.000 0.228 126 P C -0.626 176.493 177.300 -0.301 0.000 1.748 126 P CA -0.113 62.546 63.100 -0.735 0.000 0.909 126 P CB -0.256 30.989 31.700 -0.758 0.000 1.882 127 E N -0.342 119.751 120.200 -0.178 0.000 2.212 127 E HA 0.323 4.674 4.350 0.001 0.000 0.268 127 E C -0.457 176.120 176.600 -0.038 0.000 0.902 127 E CA -1.257 55.093 56.400 -0.084 0.000 0.779 127 E CB 2.442 32.114 29.700 -0.048 0.000 1.172 127 E HN -0.117 nan 8.360 nan 0.000 0.409 128 V N 3.059 122.961 119.914 -0.020 0.000 2.381 128 V HA -0.006 4.115 4.120 0.001 0.000 0.257 128 V C -0.171 175.930 176.094 0.012 0.000 1.057 128 V CA 0.043 62.346 62.300 0.005 0.000 1.013 128 V CB 0.203 32.029 31.823 0.006 0.000 1.069 128 V HN 0.575 nan 8.190 nan 0.000 0.484 129 D N 3.822 124.237 120.400 0.025 0.000 2.313 129 D HA 0.157 4.798 4.640 0.001 0.000 0.239 129 D C 0.907 177.214 176.300 0.012 0.000 1.142 129 D CA -0.326 53.690 54.000 0.025 0.000 0.847 129 D CB 1.290 42.120 40.800 0.051 0.000 1.082 129 D HN 0.460 nan 8.370 nan 0.000 0.480 130 D N 2.951 123.354 120.400 0.005 0.000 2.178 130 D HA -0.128 4.513 4.640 0.001 0.000 0.202 130 D C 1.166 177.455 176.300 -0.019 0.000 0.974 130 D CA 0.882 54.881 54.000 -0.001 0.000 0.841 130 D CB 0.398 41.198 40.800 0.000 0.000 0.953 130 D HN 0.652 nan 8.370 nan 0.000 0.478 131 E N 0.824 121.006 120.200 -0.029 0.000 2.204 131 E HA -0.076 4.275 4.350 0.001 0.000 0.194 131 E C 2.014 178.521 176.600 -0.156 0.000 0.989 131 E CA 0.723 57.084 56.400 -0.064 0.000 0.824 131 E CB 0.068 29.744 29.700 -0.039 0.000 0.756 131 E HN 0.170 nan 8.360 nan 0.000 0.477 132 A N 0.916 123.638 122.820 -0.163 0.000 1.930 132 A HA -0.030 4.291 4.320 0.001 0.000 0.215 132 A C 2.115 179.617 177.584 -0.135 0.000 1.176 132 A CA 0.549 52.403 52.037 -0.304 0.000 0.632 132 A CB -0.332 18.587 19.000 -0.134 0.000 0.819 132 A HN 0.109 nan 8.150 nan 0.000 0.445 133 L N -0.697 120.510 121.223 -0.027 0.000 2.141 133 L HA -0.152 4.189 4.340 0.001 0.000 0.209 133 L C 2.562 179.479 176.870 0.077 0.000 1.094 133 L CA 1.541 56.428 54.840 0.078 0.000 0.763 133 L CB -0.320 41.779 42.059 0.067 0.000 0.908 133 L HN 0.575 nan 8.230 nan 0.000 0.437 134 E N 0.583 120.783 120.200 0.000 0.000 2.031 134 E HA -0.237 4.114 4.350 0.001 0.000 0.193 134 E C 2.132 178.720 176.600 -0.020 0.000 0.994 134 E CA 1.214 57.605 56.400 -0.014 0.000 0.800 134 E CB 0.157 29.837 29.700 -0.034 0.000 0.752 134 E HN 0.356 nan 8.360 nan 0.000 0.447 135 K N -0.194 120.169 120.400 -0.061 0.000 2.097 135 K HA -0.161 4.160 4.320 0.001 0.000 0.206 135 K C 2.072 178.696 176.600 0.039 0.000 1.049 135 K CA 1.141 57.393 56.287 -0.059 0.000 0.933 135 K CB -0.297 32.084 32.500 -0.200 0.000 0.717 135 K HN 0.153 nan 8.250 nan 0.000 0.442 136 F N 2.962 122.848 119.950 -0.105 0.000 2.102 136 F HA -0.218 4.310 4.527 0.001 0.000 0.298 136 F C 1.716 177.484 175.800 -0.054 0.000 1.105 136 F CA 1.547 59.508 58.000 -0.065 0.000 1.239 136 F CB -0.303 38.664 39.000 -0.055 0.000 0.991 136 F HN 0.016 nan 8.300 nan 0.000 0.474 137 D N 0.310 120.642 120.400 -0.114 0.000 2.117 137 D HA -0.158 4.482 4.640 0.001 0.000 0.197 137 D C 2.234 178.435 176.300 -0.165 0.000 0.987 137 D CA 1.220 55.091 54.000 -0.215 0.000 0.829 137 D CB -0.241 40.499 40.800 -0.099 0.000 0.961 137 D HN 0.358 nan 8.370 nan 0.000 0.460 138 K N 0.615 120.960 120.400 -0.092 0.000 2.097 138 K HA -0.061 4.260 4.320 0.001 0.000 0.206 138 K C 2.035 178.589 176.600 -0.077 0.000 1.049 138 K CA 1.077 57.323 56.287 -0.068 0.000 0.933 138 K CB -0.013 32.464 32.500 -0.038 0.000 0.717 138 K HN 0.007 nan 8.250 nan 0.000 0.442 139 A N 0.524 123.294 122.820 -0.082 0.000 2.066 139 A HA -0.055 4.266 4.320 0.001 0.000 0.218 139 A C 1.830 179.333 177.584 -0.135 0.000 1.157 139 A CA 0.917 52.911 52.037 -0.072 0.000 0.670 139 A CB -0.099 18.892 19.000 -0.015 0.000 0.804 139 A HN 0.095 nan 8.150 nan 0.000 0.453 140 L N -0.614 120.470 121.223 -0.232 0.000 2.418 140 L HA 0.080 4.420 4.340 0.001 0.000 0.218 140 L C 2.051 178.817 176.870 -0.174 0.000 1.125 140 L CA 1.200 55.878 54.840 -0.270 0.000 0.835 140 L CB -0.394 41.394 42.059 -0.452 0.000 0.953 140 L HN 0.282 nan 8.230 nan 0.000 0.454 141 K N -0.249 120.071 120.400 -0.134 0.000 2.032 141 K HA -0.227 4.094 4.320 0.001 0.000 0.218 141 K C 1.847 178.402 176.600 -0.075 0.000 1.054 141 K CA 1.923 58.155 56.287 -0.092 0.000 0.941 141 K CB -0.384 32.074 32.500 -0.069 0.000 0.720 141 K HN 0.338 nan 8.250 nan 0.000 0.449 142 A N 0.757 123.536 122.820 -0.067 0.000 2.235 142 A HA 0.093 4.414 4.320 0.001 0.000 0.208 142 A C 0.547 178.093 177.584 -0.063 0.000 1.172 142 A CA 0.309 52.313 52.037 -0.054 0.000 0.786 142 A CB -0.292 18.683 19.000 -0.041 0.000 0.804 142 A HN 0.113 nan 8.150 nan 0.000 0.479 143 L N 0.591 121.762 121.223 -0.087 0.000 2.309 143 L HA 0.329 4.670 4.340 0.001 0.000 0.282 143 L C -1.981 174.814 176.870 -0.124 0.000 1.036 143 L CA -2.070 52.709 54.840 -0.101 0.000 0.806 143 L CB 1.346 43.335 42.059 -0.116 0.000 1.220 143 L HN 0.020 nan 8.230 nan 0.000 0.429 144 P HA 0.082 nan 4.420 nan 0.000 0.226 144 P C -0.605 176.445 177.300 -0.417 0.000 1.783 144 P CA -0.184 62.779 63.100 -0.228 0.000 0.980 144 P CB 0.129 31.711 31.700 -0.195 0.000 1.967 145 M N 0.978 120.409 119.600 -0.281 0.000 2.211 145 M HA 0.149 4.630 4.480 0.001 0.000 0.356 145 M C 0.984 177.176 176.300 -0.179 0.000 1.216 145 M CA 0.114 55.265 55.300 -0.248 0.000 1.134 145 M CB -0.217 32.288 32.600 -0.158 0.000 1.564 145 M HN 0.313 nan 8.290 nan 0.000 0.463 146 H N 1.438 120.484 119.070 -0.040 0.000 2.923 146 H HA 0.536 5.093 4.556 0.002 0.000 0.268 146 H C -0.408 174.903 175.328 -0.029 0.000 1.148 146 H CA -0.157 55.872 56.048 -0.032 0.000 1.146 146 H CB 1.439 31.186 29.762 -0.025 0.000 1.607 146 H HN 0.559 nan 8.280 nan 0.000 0.566 147 I N 1.080 121.691 120.570 0.068 0.000 2.775 147 I HA 0.367 4.538 4.170 0.001 0.000 0.295 147 I C -1.742 174.382 176.117 0.011 0.000 1.287 147 I CA -1.150 60.170 61.300 0.033 0.000 1.029 147 I CB 1.839 39.858 38.000 0.032 0.000 1.282 147 I HN 0.008 nan 8.210 nan 0.000 0.426 148 R N 7.552 128.054 120.500 0.003 0.000 2.531 148 R HA 0.626 4.967 4.340 0.001 0.000 0.293 148 R C -2.538 173.753 176.300 -0.015 0.000 1.124 148 R CA -0.426 55.681 56.100 0.011 0.000 0.945 148 R CB 1.038 31.338 30.300 0.000 0.000 1.195 148 R HN 0.638 nan 8.270 nan 0.000 0.433 149 L N 2.335 123.546 121.223 -0.020 0.000 2.334 149 L HA 0.719 5.060 4.340 0.001 0.000 0.275 149 L C -0.074 176.677 176.870 -0.198 0.000 1.036 149 L CA -0.984 53.760 54.840 -0.160 0.000 0.807 149 L CB 2.062 44.012 42.059 -0.182 0.000 1.231 149 L HN 0.758 nan 8.230 nan 0.000 0.438 150 S N 1.116 116.576 115.700 -0.401 0.000 2.549 150 S HA 0.788 5.259 4.470 0.001 0.000 0.280 150 S C -1.250 173.042 174.600 -0.513 0.000 1.109 150 S CA -0.438 57.609 58.200 -0.254 0.000 0.905 150 S CB 1.052 64.199 63.200 -0.089 0.000 1.081 150 S HN 0.315 nan 8.310 nan 0.000 0.477 151 F N 2.990 122.995 119.950 0.092 0.000 2.593 151 F HA 0.534 5.063 4.527 0.002 0.000 0.320 151 F C 0.563 176.369 175.800 0.010 0.000 1.060 151 F CA -0.961 57.085 58.000 0.076 0.000 0.940 151 F CB 1.560 40.654 39.000 0.157 0.000 1.268 151 F HN 0.682 nan 8.300 nan 0.000 0.475 152 N N 1.037 119.834 118.700 0.162 0.000 2.477 152 N HA 0.402 5.143 4.740 0.001 0.000 0.284 152 N C -2.603 172.904 175.510 -0.004 0.000 1.182 152 N CA -1.892 51.189 53.050 0.052 0.000 0.949 152 N CB 1.552 40.053 38.487 0.025 0.000 1.204 152 N HN 0.126 nan 8.380 nan 0.000 0.526 153 P HA -0.182 nan 4.420 nan 0.000 0.218 153 P C 1.207 178.447 177.300 -0.101 0.000 1.165 153 P CA 2.485 65.529 63.100 -0.095 0.000 0.922 153 P CB -0.079 31.576 31.700 -0.075 0.000 0.794 154 T N -0.851 113.665 114.554 -0.063 0.000 2.720 154 T HA -0.223 4.128 4.350 0.001 0.000 0.268 154 T C 1.851 176.504 174.700 -0.077 0.000 1.037 154 T CA 1.457 63.524 62.100 -0.056 0.000 1.144 154 T CB -0.699 68.150 68.868 -0.030 0.000 0.864 154 T HN 0.331 nan 8.240 nan 0.000 0.444 155 Q N 0.112 119.865 119.800 -0.078 0.000 2.119 155 Q HA 0.079 4.419 4.340 0.001 0.000 0.201 155 Q C 2.353 178.107 176.000 -0.411 0.000 0.972 155 Q CA 0.878 56.603 55.803 -0.129 0.000 0.847 155 Q CB -0.283 28.477 28.738 0.036 0.000 0.903 155 Q HN 0.481 nan 8.270 nan 0.000 0.433 156 L N 0.598 121.578 121.223 -0.404 0.000 2.201 156 L HA -0.153 4.187 4.340 0.001 0.000 0.212 156 L C 1.947 178.735 176.870 -0.136 0.000 1.105 156 L CA 0.703 55.265 54.840 -0.463 0.000 0.775 156 L CB -0.151 41.744 42.059 -0.274 0.000 0.913 156 L HN 0.166 nan 8.230 nan 0.000 0.440 157 E N -0.090 120.051 120.200 -0.099 0.000 2.442 157 E HA 0.034 4.385 4.350 0.001 0.000 0.195 157 E C 0.203 176.805 176.600 0.003 0.000 1.030 157 E CA 0.299 56.704 56.400 0.008 0.000 0.869 157 E CB 0.288 29.978 29.700 -0.017 0.000 0.857 157 E HN 0.434 nan 8.360 nan 0.000 0.505 158 E N 0.829 121.002 120.200 -0.044 0.000 2.222 158 E HA 0.144 4.494 4.350 0.001 0.000 0.272 158 E C -0.420 176.177 176.600 -0.005 0.000 0.982 158 E CA -0.387 56.002 56.400 -0.020 0.000 0.842 158 E CB 1.010 30.692 29.700 -0.029 0.000 1.144 158 E HN -0.055 nan 8.360 nan 0.000 0.397 159 Q N 1.025 120.832 119.800 0.012 0.000 2.337 159 Q HA 0.057 4.397 4.340 0.001 0.000 0.270 159 Q C -0.079 175.893 176.000 -0.047 0.000 1.002 159 Q CA -0.004 55.805 55.803 0.011 0.000 0.888 159 Q CB 0.478 29.244 28.738 0.047 0.000 1.222 159 Q HN 0.755 nan 8.270 nan 0.000 0.400 160 c N 2.334 120.806 118.600 -0.213 0.000 4.358 160 c HA -0.152 4.419 4.570 0.001 0.000 0.287 160 c C -0.198 173.472 174.090 -0.699 0.000 1.414 160 c CA 0.498 56.488 56.329 -0.564 0.000 1.949 160 c CB -2.892 39.618 42.510 -0.000 0.000 1.274 160 c HN 1.035 nan 8.230 nan 0.000 0.793 161 H N -1.994 116.666 119.070 -0.684 0.000 2.631 161 H HA -0.144 4.413 4.556 0.002 0.000 0.322 161 H C 0.147 175.347 175.328 -0.213 0.000 1.035 161 H CA 1.669 57.446 56.048 -0.452 0.000 1.070 161 H CB -1.212 28.134 29.762 -0.692 0.000 1.622 161 H HN 0.743 nan 8.280 nan 0.000 0.373 162 I N 0.000 120.535 120.570 -0.059 0.000 2.984 162 I HA 0.000 4.171 4.170 0.001 0.000 0.288 162 I CA 0.000 61.266 61.300 -0.056 0.000 1.566 162 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494