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 3n59_1_S DATA FIRST_RESID 2 DATA SEQUENCE ELIVNVINGP NLGRLGRXXX XXXGGTTHDE LVALIEREAA ELGLKAVVRQ DATA SEQUENCE SDSEAQLLDW IHQAADAAEP VILNAGGLTH TSVALRDACA ELSAPLIEVH DATA SEQUENCE ISNVHAREEF RRHSYLSPIA TGVIVGLGIQ GYLLALRYLA EH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.004 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 2 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 3 L N 2.717 123.938 121.223 -0.004 0.000 2.312 3 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 3 L C 0.233 177.102 176.870 -0.001 0.000 1.091 3 L CA -0.405 54.435 54.840 -0.001 0.000 0.846 3 L CB 0.558 42.616 42.059 -0.000 0.000 1.219 3 L HN 0.604 nan 8.230 nan 0.000 0.439 4 I N 3.784 124.353 120.570 -0.001 0.000 2.395 4 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 4 I C -0.164 175.952 176.117 -0.002 0.000 1.023 4 I CA -0.409 60.887 61.300 -0.006 0.000 1.350 4 I CB 1.371 39.365 38.000 -0.009 0.000 1.409 4 I HN 0.200 nan 8.210 nan 0.000 0.507 5 V N 6.418 126.328 119.914 -0.006 0.000 2.448 5 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 5 V C -0.146 175.937 176.094 -0.017 0.000 1.025 5 V CA -0.856 61.445 62.300 0.001 0.000 0.859 5 V CB 1.716 33.548 31.823 0.014 0.000 0.988 5 V HN 0.637 nan 8.190 nan 0.000 0.431 6 N N 3.603 122.294 118.700 -0.015 0.000 2.439 6 N HA 0.329 5.069 4.740 -0.000 0.000 0.249 6 N C -0.658 174.837 175.510 -0.025 0.000 1.003 6 N CA -0.195 52.828 53.050 -0.044 0.000 0.942 6 N CB 2.088 40.550 38.487 -0.041 0.000 1.115 6 N HN 0.385 nan 8.380 nan 0.000 0.505 7 V N 4.484 124.371 119.914 -0.044 0.000 2.364 7 V HA 0.397 4.517 4.120 -0.000 0.000 0.272 7 V C 0.505 176.583 176.094 -0.027 0.000 1.036 7 V CA -0.441 61.861 62.300 0.003 0.000 0.880 7 V CB 0.497 32.318 31.823 -0.004 0.000 0.991 7 V HN 0.461 nan 8.190 nan 0.000 0.460 8 I N 5.156 125.751 120.570 0.041 0.000 2.418 8 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 8 I C -0.457 175.739 176.117 0.132 0.000 1.008 8 I CA -0.463 60.874 61.300 0.063 0.000 1.104 8 I CB 1.792 39.858 38.000 0.111 0.000 1.264 8 I HN 0.492 nan 8.210 nan 0.000 0.438 9 N N 4.524 123.318 118.700 0.156 0.000 2.392 9 N HA 0.424 5.164 4.740 -0.000 0.000 0.283 9 N C 0.124 175.719 175.510 0.141 0.000 1.003 9 N CA -0.187 52.961 53.050 0.163 0.000 0.892 9 N CB 2.408 41.013 38.487 0.198 0.000 1.193 9 N HN 0.776 nan 8.380 nan 0.000 0.487 10 G N 1.822 110.681 108.800 0.098 0.000 2.494 10 G HA2 0.291 4.251 3.960 -0.000 0.000 0.270 10 G HA3 0.291 4.251 3.960 -0.000 0.000 0.270 10 G C -2.479 172.451 174.900 0.049 0.000 1.423 10 G CA -0.921 44.221 45.100 0.070 0.000 1.055 10 G HN 0.284 nan 8.290 nan 0.000 0.536 11 P HA 0.033 nan 4.420 nan 0.000 0.265 11 P C -0.010 177.311 177.300 0.034 0.000 1.187 11 P CA 0.432 63.547 63.100 0.026 0.000 0.766 11 P CB 0.328 32.044 31.700 0.027 0.000 0.820 12 N N 0.317 119.029 118.700 0.020 0.000 2.936 12 N HA -0.185 4.555 4.740 -0.000 0.000 0.236 12 N C 0.553 176.079 175.510 0.027 0.000 0.930 12 N CA 0.905 53.970 53.050 0.025 0.000 0.966 12 N CB -1.725 36.789 38.487 0.045 0.000 1.090 12 N HN 0.372 nan 8.380 nan 0.000 0.592 13 L N -0.099 121.136 121.223 0.019 0.000 2.509 13 L HA 0.164 4.504 4.340 -0.000 0.000 0.222 13 L C 2.317 179.164 176.870 -0.039 0.000 1.123 13 L CA 1.017 55.880 54.840 0.039 0.000 0.856 13 L CB 0.006 42.119 42.059 0.090 0.000 0.985 13 L HN 0.266 nan 8.230 nan 0.000 0.456 14 G N -0.538 108.170 108.800 -0.153 0.000 2.650 14 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.214 14 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.214 14 G C 1.576 176.440 174.900 -0.059 0.000 1.136 14 G CA -0.048 44.909 45.100 -0.239 0.000 0.789 14 G HN 0.120 nan 8.290 nan 0.000 0.536 15 R N -0.562 119.930 120.500 -0.013 0.000 2.310 15 R HA 0.182 4.522 4.340 -0.000 0.000 0.202 15 R C 0.338 176.661 176.300 0.038 0.000 0.933 15 R CA -0.573 55.536 56.100 0.015 0.000 1.054 15 R CB -0.590 29.721 30.300 0.018 0.000 0.985 15 R HN 0.293 nan 8.270 nan 0.000 0.489 16 L N 1.062 122.320 121.223 0.058 0.000 2.578 16 L HA 0.045 4.385 4.340 -0.000 0.000 0.279 16 L C 1.084 177.988 176.870 0.058 0.000 1.227 16 L CA 1.603 56.487 54.840 0.073 0.000 0.900 16 L CB 0.245 42.369 42.059 0.108 0.000 1.144 16 L HN 0.623 nan 8.230 nan 0.000 0.496 17 G N 2.794 111.622 108.800 0.047 0.000 2.145 17 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.176 17 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.176 17 G C 0.190 175.107 174.900 0.030 0.000 1.013 17 G CA 0.034 45.156 45.100 0.035 0.000 0.689 17 G HN 0.673 nan 8.290 nan 0.000 0.506 26 G N 0.141 108.955 108.800 0.023 0.000 3.324 26 G HA2 0.359 4.319 3.960 -0.000 0.000 0.251 26 G HA3 0.359 4.319 3.960 -0.000 0.000 0.251 26 G C 0.530 175.441 174.900 0.018 0.000 1.072 26 G CA 0.212 45.325 45.100 0.020 0.000 0.787 26 G HN 0.758 nan 8.290 nan 0.000 0.537 27 T N 2.617 117.181 114.554 0.018 0.000 2.784 27 T HA 0.356 4.706 4.350 -0.000 0.000 0.291 27 T C 0.977 175.685 174.700 0.014 0.000 0.942 27 T CA 0.143 62.248 62.100 0.008 0.000 1.161 27 T CB 0.863 69.732 68.868 0.001 0.000 0.885 27 T HN 0.342 nan 8.240 nan 0.000 0.534 28 T N 0.508 115.069 114.554 0.011 0.000 2.828 28 T HA 0.110 4.460 4.350 -0.000 0.000 0.290 28 T C 1.300 176.016 174.700 0.026 0.000 1.019 28 T CA -0.706 61.413 62.100 0.031 0.000 1.031 28 T CB 0.736 69.621 68.868 0.029 0.000 1.001 28 T HN 0.685 nan 8.240 nan 0.000 0.531 29 H N 0.492 119.544 119.070 -0.031 0.000 2.387 29 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 29 H C 1.234 176.523 175.328 -0.064 0.000 1.090 29 H CA 2.076 58.093 56.048 -0.053 0.000 1.332 29 H CB -0.069 29.671 29.762 -0.037 0.000 1.386 29 H HN 0.678 nan 8.280 nan 0.000 0.516 30 D N 0.670 121.071 120.400 0.002 0.000 2.123 30 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 30 D C 2.109 178.348 176.300 -0.101 0.000 0.992 30 D CA 1.066 55.039 54.000 -0.046 0.000 0.833 30 D CB -0.241 40.561 40.800 0.003 0.000 0.954 30 D HN 0.588 nan 8.370 nan 0.000 0.455 31 E N -0.177 119.974 120.200 -0.081 0.000 2.150 31 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 31 E C 2.025 178.546 176.600 -0.131 0.000 0.985 31 E CA 0.170 56.521 56.400 -0.082 0.000 0.814 31 E CB -0.014 29.657 29.700 -0.049 0.000 0.752 31 E HN 0.117 nan 8.360 nan 0.000 0.466 32 L N 0.490 121.592 121.223 -0.202 0.000 2.093 32 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 32 L C 2.103 178.772 176.870 -0.335 0.000 1.085 32 L CA 1.289 55.955 54.840 -0.292 0.000 0.755 32 L CB -0.245 41.573 42.059 -0.402 0.000 0.904 32 L HN -0.069 nan 8.230 nan 0.000 0.435 33 V N 0.276 119.971 119.914 -0.365 0.000 2.261 33 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 33 V C 2.827 178.815 176.094 -0.176 0.000 1.047 33 V CA 1.787 63.914 62.300 -0.288 0.000 1.015 33 V CB -1.423 30.252 31.823 -0.247 0.000 0.642 33 V HN 0.610 nan 8.190 nan 0.000 0.446 34 A N -0.577 122.161 122.820 -0.136 0.000 1.933 34 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 34 A C 2.169 179.704 177.584 -0.082 0.000 1.175 34 A CA 2.054 54.037 52.037 -0.091 0.000 0.628 34 A CB -0.572 18.387 19.000 -0.069 0.000 0.814 34 A HN 0.449 nan 8.150 nan 0.000 0.444 35 L N -0.330 120.836 121.223 -0.094 0.000 2.093 35 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 35 L C 2.271 179.100 176.870 -0.068 0.000 1.085 35 L CA 1.516 56.313 54.840 -0.072 0.000 0.755 35 L CB -0.258 41.758 42.059 -0.072 0.000 0.904 35 L HN 0.440 nan 8.230 nan 0.000 0.435 36 I N -0.865 119.644 120.570 -0.101 0.000 2.202 36 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 36 I C 2.329 178.412 176.117 -0.058 0.000 1.091 36 I CA 1.279 62.530 61.300 -0.081 0.000 1.368 36 I CB -0.277 37.645 38.000 -0.131 0.000 1.058 36 I HN 0.286 nan 8.210 nan 0.000 0.410 37 E N 0.391 120.548 120.200 -0.071 0.000 2.085 37 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 37 E C 2.305 178.883 176.600 -0.037 0.000 0.994 37 E CA 1.032 57.399 56.400 -0.054 0.000 0.801 37 E CB -0.150 29.514 29.700 -0.060 0.000 0.743 37 E HN 0.300 nan 8.360 nan 0.000 0.453 38 R N 0.872 121.350 120.500 -0.037 0.000 2.083 38 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 38 R C 2.242 178.532 176.300 -0.017 0.000 1.137 38 R CA 1.811 57.896 56.100 -0.026 0.000 0.951 38 R CB -0.068 30.216 30.300 -0.026 0.000 0.851 38 R HN 0.040 nan 8.270 nan 0.000 0.434 39 E N 0.083 120.274 120.200 -0.015 0.000 2.072 39 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 39 E C 1.657 178.257 176.600 -0.000 0.000 0.985 39 E CA 1.542 57.940 56.400 -0.003 0.000 0.801 39 E CB -0.151 29.552 29.700 0.004 0.000 0.750 39 E HN 0.414 nan 8.360 nan 0.000 0.452 40 A N 0.836 123.653 122.820 -0.006 0.000 1.877 40 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 40 A C 2.455 180.035 177.584 -0.006 0.000 1.186 40 A CA 2.043 54.078 52.037 -0.004 0.000 0.620 40 A CB -1.082 17.911 19.000 -0.011 0.000 0.822 40 A HN 0.391 nan 8.150 nan 0.000 0.443 41 A N -0.287 122.526 122.820 -0.011 0.000 1.972 41 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 41 A C 1.749 179.329 177.584 -0.007 0.000 1.169 41 A CA 1.541 53.572 52.037 -0.011 0.000 0.635 41 A CB -0.453 18.538 19.000 -0.014 0.000 0.810 41 A HN 0.632 nan 8.150 nan 0.000 0.446 42 E N -0.983 119.214 120.200 -0.006 0.000 2.494 42 E HA 0.172 4.522 4.350 -0.000 0.000 0.193 42 E C 0.534 177.134 176.600 -0.000 0.000 1.074 42 E CA 0.053 56.451 56.400 -0.003 0.000 0.867 42 E CB 0.034 29.733 29.700 -0.002 0.000 0.924 42 E HN 0.591 nan 8.360 nan 0.000 0.502 43 L N -1.229 119.994 121.223 0.000 0.000 3.086 43 L HA 0.280 4.620 4.340 -0.000 0.000 0.274 43 L C 0.925 177.795 176.870 -0.001 0.000 1.184 43 L CA -0.065 54.776 54.840 0.002 0.000 1.002 43 L CB 1.036 43.101 42.059 0.009 0.000 1.383 43 L HN 0.164 nan 8.230 nan 0.000 0.582 44 G N 1.410 110.208 108.800 -0.003 0.000 2.182 44 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 44 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 44 G C -0.308 174.590 174.900 -0.005 0.000 1.042 44 G CA 0.081 45.178 45.100 -0.005 0.000 0.775 44 G HN 0.208 nan 8.290 nan 0.000 0.501 45 L N -1.039 120.181 121.223 -0.004 0.000 2.354 45 L HA 0.656 4.996 4.340 -0.000 0.000 0.264 45 L C 0.259 177.124 176.870 -0.009 0.000 1.008 45 L CA -1.149 53.689 54.840 -0.003 0.000 0.819 45 L CB 2.275 44.335 42.059 0.003 0.000 1.339 45 L HN 0.096 nan 8.230 nan 0.000 0.420 46 K N 1.867 122.260 120.400 -0.011 0.000 2.240 46 K HA 0.715 5.035 4.320 -0.000 0.000 0.271 46 K C -0.939 175.646 176.600 -0.024 0.000 1.018 46 K CA -0.410 55.866 56.287 -0.019 0.000 0.874 46 K CB 1.566 34.054 32.500 -0.019 0.000 1.098 46 K HN 0.712 nan 8.250 nan 0.000 0.458 47 A N 4.003 126.803 122.820 -0.033 0.000 2.276 47 A HA 0.435 4.755 4.320 -0.000 0.000 0.316 47 A C -0.826 176.717 177.584 -0.067 0.000 1.229 47 A CA -0.701 51.310 52.037 -0.044 0.000 0.851 47 A CB 1.078 20.052 19.000 -0.044 0.000 1.165 47 A HN 0.479 nan 8.150 nan 0.000 0.513 48 V N 4.155 124.020 119.914 -0.083 0.000 2.328 48 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 48 V C -0.305 175.692 176.094 -0.162 0.000 1.021 48 V CA -0.396 61.830 62.300 -0.123 0.000 0.838 48 V CB 1.099 32.843 31.823 -0.132 0.000 0.999 48 V HN 0.606 nan 8.190 nan 0.000 0.447 49 V N 6.397 126.209 119.914 -0.170 0.000 2.384 49 V HA 0.617 4.737 4.120 -0.000 0.000 0.287 49 V C 0.062 176.034 176.094 -0.204 0.000 1.020 49 V CA -0.650 61.543 62.300 -0.178 0.000 0.850 49 V CB 1.449 33.163 31.823 -0.181 0.000 0.987 49 V HN 0.845 nan 8.190 nan 0.000 0.436 50 R N 2.995 123.332 120.500 -0.272 0.000 2.725 50 R HA 0.612 4.952 4.340 -0.000 0.000 0.277 50 R C -1.270 174.952 176.300 -0.131 0.000 0.987 50 R CA -0.779 55.089 56.100 -0.387 0.000 0.901 50 R CB 2.542 32.121 30.300 -1.201 0.000 1.207 50 R HN 0.618 nan 8.270 nan 0.000 0.463 51 Q N 1.526 121.360 119.800 0.056 0.000 2.347 51 Q HA 0.512 4.852 4.340 -0.000 0.000 0.271 51 Q C -1.651 174.520 176.000 0.284 0.000 1.064 51 Q CA -0.247 55.626 55.803 0.117 0.000 0.800 51 Q CB 2.551 31.116 28.738 -0.289 0.000 1.304 51 Q HN 0.600 nan 8.270 nan 0.000 0.438 52 S N 2.233 118.088 115.700 0.258 0.000 2.536 52 S HA 0.359 4.829 4.470 -0.000 0.000 0.271 52 S C -0.745 173.870 174.600 0.026 0.000 1.134 52 S CA -0.470 57.797 58.200 0.112 0.000 0.897 52 S CB 1.058 64.233 63.200 -0.042 0.000 1.094 52 S HN 0.589 nan 8.310 nan 0.000 0.473 53 D N 1.563 121.955 120.400 -0.012 0.000 2.349 53 D HA 0.124 4.764 4.640 -0.000 0.000 0.215 53 D C 0.395 176.670 176.300 -0.041 0.000 1.016 53 D CA 0.486 54.475 54.000 -0.019 0.000 0.870 53 D CB 0.419 41.209 40.800 -0.016 0.000 0.917 53 D HN 0.326 nan 8.370 nan 0.000 0.524 54 S N 0.646 116.299 115.700 -0.078 0.000 2.430 54 S HA 0.059 4.529 4.470 -0.000 0.000 0.289 54 S C 1.148 175.667 174.600 -0.134 0.000 1.143 54 S CA -0.564 57.572 58.200 -0.106 0.000 1.067 54 S CB 1.487 64.606 63.200 -0.135 0.000 0.964 54 S HN 0.053 nan 8.310 nan 0.000 0.485 55 E N 4.583 124.725 120.200 -0.098 0.000 2.085 55 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 55 E C 2.001 178.518 176.600 -0.137 0.000 0.994 55 E CA 1.400 57.741 56.400 -0.098 0.000 0.801 55 E CB -0.265 29.395 29.700 -0.067 0.000 0.743 55 E HN 0.879 nan 8.360 nan 0.000 0.453 56 A N 0.766 123.506 122.820 -0.134 0.000 1.908 56 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 56 A C 2.127 179.568 177.584 -0.239 0.000 1.181 56 A CA 1.967 53.918 52.037 -0.143 0.000 0.627 56 A CB -0.703 18.231 19.000 -0.109 0.000 0.818 56 A HN 0.331 nan 8.150 nan 0.000 0.445 57 Q N -0.077 119.523 119.800 -0.334 0.000 2.119 57 Q HA -0.039 4.301 4.340 -0.000 0.000 0.201 57 Q C 1.819 177.331 176.000 -0.813 0.000 0.972 57 Q CA 1.640 57.073 55.803 -0.616 0.000 0.847 57 Q CB -0.491 27.844 28.738 -0.673 0.000 0.903 57 Q HN 0.668 nan 8.270 nan 0.000 0.433 58 L N -0.460 120.477 121.223 -0.477 0.000 2.093 58 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 58 L C 2.286 179.041 176.870 -0.193 0.000 1.085 58 L CA 0.814 55.520 54.840 -0.223 0.000 0.755 58 L CB -0.478 41.540 42.059 -0.069 0.000 0.904 58 L HN 0.257 nan 8.230 nan 0.000 0.435 59 L N -0.346 120.717 121.223 -0.266 0.000 2.046 59 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 59 L C 2.310 178.775 176.870 -0.674 0.000 1.077 59 L CA 1.248 55.841 54.840 -0.411 0.000 0.747 59 L CB -0.569 41.325 42.059 -0.275 0.000 0.896 59 L HN 0.283 nan 8.230 nan 0.000 0.432 60 D N -0.514 119.661 120.400 -0.374 0.000 2.117 60 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 60 D C 2.014 178.293 176.300 -0.034 0.000 0.987 60 D CA 1.273 55.173 54.000 -0.168 0.000 0.829 60 D CB -0.036 40.652 40.800 -0.187 0.000 0.961 60 D HN 0.206 nan 8.370 nan 0.000 0.460 61 W N 0.603 121.850 121.300 -0.088 0.000 2.363 61 W HA 0.018 4.678 4.660 -0.000 0.000 0.296 61 W C 2.347 178.831 176.519 -0.058 0.000 1.212 61 W CA 0.201 57.517 57.345 -0.049 0.000 1.260 61 W CB -0.980 28.458 29.460 -0.037 0.000 1.131 61 W HN 0.121 nan 8.180 nan 0.000 0.530 62 I N -0.970 119.648 120.570 0.081 0.000 2.353 62 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 62 I C 2.167 178.313 176.117 0.048 0.000 1.119 62 I CA 1.349 62.659 61.300 0.016 0.000 1.417 62 I CB -0.644 37.319 38.000 -0.062 0.000 1.078 62 I HN 0.004 nan 8.210 nan 0.000 0.421 63 H N 0.212 119.328 119.070 0.076 0.000 2.353 63 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 63 H C 2.270 177.636 175.328 0.062 0.000 1.090 63 H CA 1.135 57.214 56.048 0.053 0.000 1.327 63 H CB -0.014 29.768 29.762 0.033 0.000 1.383 63 H HN 0.381 nan 8.280 nan 0.000 0.508 64 Q N 0.328 120.251 119.800 0.205 0.000 2.124 64 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 64 Q C 2.606 178.672 176.000 0.109 0.000 0.977 64 Q CA 1.030 56.922 55.803 0.149 0.000 0.850 64 Q CB -0.023 28.813 28.738 0.164 0.000 0.901 64 Q HN 0.488 nan 8.270 nan 0.000 0.429 65 A N 0.832 123.715 122.820 0.105 0.000 2.015 65 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 65 A C 2.213 179.839 177.584 0.070 0.000 1.163 65 A CA 1.313 53.393 52.037 0.073 0.000 0.646 65 A CB -0.487 18.552 19.000 0.064 0.000 0.806 65 A HN 0.377 nan 8.150 nan 0.000 0.448 66 A N 0.077 122.950 122.820 0.088 0.000 1.897 66 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 66 A C 1.745 179.368 177.584 0.065 0.000 1.181 66 A CA 1.661 53.745 52.037 0.079 0.000 0.620 66 A CB -0.452 18.609 19.000 0.102 0.000 0.821 66 A HN 0.404 nan 8.150 nan 0.000 0.443 67 D N 0.002 120.445 120.400 0.071 0.000 2.178 67 D HA 0.011 4.651 4.640 -0.000 0.000 0.202 67 D C 1.790 178.116 176.300 0.043 0.000 0.974 67 D CA 1.400 55.431 54.000 0.052 0.000 0.841 67 D CB -0.144 40.689 40.800 0.055 0.000 0.953 67 D HN 0.433 nan 8.370 nan 0.000 0.478 68 A N -0.140 122.708 122.820 0.046 0.000 2.308 68 A HA 0.518 4.838 4.320 -0.000 0.000 0.217 68 A C 1.272 178.875 177.584 0.032 0.000 1.216 68 A CA 0.845 52.903 52.037 0.036 0.000 0.864 68 A CB 0.065 19.086 19.000 0.036 0.000 0.902 68 A HN 0.143 nan 8.150 nan 0.000 0.499 69 A N -0.075 122.766 122.820 0.036 0.000 2.822 69 A HA -0.197 4.123 4.320 -0.000 0.000 0.287 69 A C -0.021 177.582 177.584 0.032 0.000 1.479 69 A CA 1.322 53.380 52.037 0.033 0.000 0.779 69 A CB -2.319 16.698 19.000 0.028 0.000 1.022 69 A HN 0.667 nan 8.150 nan 0.000 0.532 70 E N 0.699 120.919 120.200 0.033 0.000 2.231 70 E HA 0.483 4.833 4.350 -0.000 0.000 0.277 70 E C -2.214 174.406 176.600 0.034 0.000 0.999 70 E CA -2.116 54.302 56.400 0.029 0.000 0.827 70 E CB 1.085 30.799 29.700 0.022 0.000 1.101 70 E HN 0.438 nan 8.360 nan 0.000 0.393 71 P HA 0.017 nan 4.420 nan 0.000 0.272 71 P C -0.727 176.594 177.300 0.035 0.000 1.223 71 P CA -0.112 63.013 63.100 0.042 0.000 0.784 71 P CB 0.743 32.474 31.700 0.052 0.000 0.923 72 V N 3.796 123.731 119.914 0.036 0.000 2.531 72 V HA 0.368 4.488 4.120 -0.000 0.000 0.301 72 V C 0.377 176.485 176.094 0.024 0.000 1.034 72 V CA -0.595 61.722 62.300 0.029 0.000 0.865 72 V CB 1.681 33.523 31.823 0.031 0.000 0.995 72 V HN 0.368 nan 8.190 nan 0.000 0.424 73 I N 5.716 126.303 120.570 0.029 0.000 2.312 73 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 73 I C -0.758 175.376 176.117 0.029 0.000 1.008 73 I CA -0.454 60.859 61.300 0.022 0.000 1.226 73 I CB 1.491 39.527 38.000 0.060 0.000 1.371 73 I HN 0.401 nan 8.210 nan 0.000 0.468 74 L N 7.818 129.028 121.223 -0.020 0.000 2.356 74 L HA 0.525 4.865 4.340 -0.000 0.000 0.277 74 L C -0.800 176.010 176.870 -0.099 0.000 0.996 74 L CA -0.155 54.674 54.840 -0.018 0.000 0.822 74 L CB 1.494 43.544 42.059 -0.015 0.000 1.256 74 L HN 0.454 nan 8.230 nan 0.000 0.413 75 N N 3.788 122.458 118.700 -0.051 0.000 2.558 75 N HA 0.421 5.161 4.740 -0.000 0.000 0.242 75 N C 0.259 175.732 175.510 -0.063 0.000 0.979 75 N CA 0.244 53.210 53.050 -0.139 0.000 0.931 75 N CB 1.860 40.326 38.487 -0.036 0.000 1.122 75 N HN 0.790 nan 8.380 nan 0.000 0.508 76 A N 2.321 125.075 122.820 -0.110 0.000 2.208 76 A HA 0.365 4.685 4.320 -0.000 0.000 0.209 76 A C 1.388 178.965 177.584 -0.012 0.000 1.161 76 A CA 0.860 52.872 52.037 -0.042 0.000 0.782 76 A CB -0.736 18.233 19.000 -0.053 0.000 0.816 76 A HN 0.918 nan 8.150 nan 0.000 0.477 77 G N -0.824 107.974 108.800 -0.005 0.000 2.561 77 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.289 77 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.289 77 G C 1.340 176.295 174.900 0.091 0.000 1.169 77 G CA 0.397 45.538 45.100 0.068 0.000 0.980 77 G HN 1.272 nan 8.290 nan 0.000 0.550 78 G N -0.164 108.710 108.800 0.122 0.000 2.484 78 G HA2 0.209 4.169 3.960 -0.000 0.000 0.218 78 G HA3 0.209 4.169 3.960 -0.000 0.000 0.218 78 G C 1.850 176.824 174.900 0.122 0.000 1.130 78 G CA 1.206 46.421 45.100 0.192 0.000 0.784 78 G HN 0.747 nan 8.290 nan 0.000 0.543 79 L N 0.757 122.006 121.223 0.043 0.000 2.362 79 L HA -0.039 4.301 4.340 -0.000 0.000 0.219 79 L C 2.929 179.792 176.870 -0.012 0.000 1.134 79 L CA 0.837 55.691 54.840 0.023 0.000 0.807 79 L CB -0.624 41.437 42.059 0.004 0.000 0.927 79 L HN 0.124 nan 8.230 nan 0.000 0.447 80 T N -1.402 113.069 114.554 -0.139 0.000 2.737 80 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 80 T C 1.516 176.103 174.700 -0.188 0.000 1.040 80 T CA 1.376 63.327 62.100 -0.249 0.000 1.142 80 T CB -0.263 68.345 68.868 -0.432 0.000 0.861 80 T HN 0.463 nan 8.240 nan 0.000 0.456 81 H N -0.038 119.159 119.070 0.211 0.000 2.551 81 H HA 0.254 4.810 4.556 -0.000 0.000 0.271 81 H C 2.087 177.673 175.328 0.429 0.000 0.984 81 H CA 1.302 57.504 56.048 0.256 0.000 1.164 81 H CB 0.182 30.090 29.762 0.245 0.000 1.437 81 H HN 0.554 nan 8.280 nan 0.000 0.550 82 T N -3.521 111.280 114.554 0.411 0.000 2.992 82 T HA 0.101 4.451 4.350 -0.000 0.000 0.255 82 T C 0.840 175.558 174.700 0.030 0.000 0.938 82 T CA -0.231 62.035 62.100 0.275 0.000 0.895 82 T CB 0.153 69.115 68.868 0.156 0.000 1.221 82 T HN 0.034 nan 8.240 nan 0.000 0.512 83 S N 1.313 116.999 115.700 -0.023 0.000 2.423 83 S HA 0.499 4.969 4.470 -0.000 0.000 0.317 83 S C 1.092 175.510 174.600 -0.304 0.000 1.065 83 S CA -0.609 57.505 58.200 -0.143 0.000 1.111 83 S CB 0.769 63.932 63.200 -0.061 0.000 0.968 83 S HN 0.218 nan 8.310 nan 0.000 0.474 84 V N 5.653 125.318 119.914 -0.415 0.000 2.488 84 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 84 V C 2.675 178.675 176.094 -0.157 0.000 1.046 84 V CA 1.954 64.031 62.300 -0.371 0.000 1.053 84 V CB -1.099 30.523 31.823 -0.335 0.000 0.679 84 V HN 0.916 nan 8.190 nan 0.000 0.458 85 A N -0.109 122.641 122.820 -0.117 0.000 1.908 85 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 85 A C 2.172 179.732 177.584 -0.040 0.000 1.181 85 A CA 2.103 54.105 52.037 -0.058 0.000 0.627 85 A CB -0.543 18.428 19.000 -0.049 0.000 0.818 85 A HN 0.440 nan 8.150 nan 0.000 0.445 86 L N -0.442 120.749 121.223 -0.054 0.000 2.056 86 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 86 L C 2.563 179.423 176.870 -0.016 0.000 1.078 86 L CA 2.076 56.893 54.840 -0.038 0.000 0.749 86 L CB -0.473 41.565 42.059 -0.035 0.000 0.901 86 L HN 0.496 nan 8.230 nan 0.000 0.433 87 R N -0.480 120.011 120.500 -0.014 0.000 2.083 87 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 87 R C 1.788 178.101 176.300 0.022 0.000 1.137 87 R CA 2.084 58.194 56.100 0.018 0.000 0.951 87 R CB -0.383 29.941 30.300 0.040 0.000 0.851 87 R HN 0.383 nan 8.270 nan 0.000 0.434 88 D N 0.220 120.626 120.400 0.011 0.000 2.144 88 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 88 D C 1.746 178.076 176.300 0.050 0.000 0.984 88 D CA 1.467 55.483 54.000 0.027 0.000 0.834 88 D CB -0.262 40.549 40.800 0.018 0.000 0.955 88 D HN 0.415 nan 8.370 nan 0.000 0.465 89 A N 0.340 123.192 122.820 0.054 0.000 1.902 89 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 89 A C 2.436 180.059 177.584 0.065 0.000 1.181 89 A CA 1.202 53.291 52.037 0.086 0.000 0.623 89 A CB -0.874 18.129 19.000 0.003 0.000 0.818 89 A HN 0.355 nan 8.150 nan 0.000 0.443 90 C N -0.766 118.555 119.300 0.035 0.000 2.437 90 C HA 0.181 4.641 4.460 -0.000 0.000 0.283 90 C C 3.090 178.105 174.990 0.041 0.000 1.424 90 C CA 0.382 59.421 59.018 0.034 0.000 1.782 90 C CB -1.403 26.350 27.740 0.022 0.000 1.833 90 C HN 0.683 nan 8.230 nan 0.000 0.532 91 A N 0.418 123.264 122.820 0.044 0.000 2.066 91 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 91 A C 2.015 179.625 177.584 0.044 0.000 1.157 91 A CA 1.087 53.149 52.037 0.042 0.000 0.670 91 A CB -0.421 18.603 19.000 0.040 0.000 0.804 91 A HN 0.691 nan 8.150 nan 0.000 0.453 92 E N -0.375 119.859 120.200 0.056 0.000 2.274 92 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 92 E C -0.280 176.352 176.600 0.053 0.000 0.996 92 E CA -0.147 56.287 56.400 0.057 0.000 0.840 92 E CB -0.163 29.585 29.700 0.079 0.000 0.772 92 E HN 0.581 nan 8.360 nan 0.000 0.491 93 L N 1.699 122.954 121.223 0.053 0.000 2.477 93 L HA -0.025 4.315 4.340 -0.000 0.000 0.272 93 L C 1.560 178.455 176.870 0.042 0.000 1.157 93 L CA -0.260 54.609 54.840 0.049 0.000 0.889 93 L CB 0.809 42.895 42.059 0.045 0.000 1.158 93 L HN 0.089 nan 8.230 nan 0.000 0.473 94 S N 1.710 117.434 115.700 0.041 0.000 2.456 94 S HA 0.151 4.621 4.470 -0.000 0.000 0.224 94 S C 0.910 175.534 174.600 0.041 0.000 1.035 94 S CA 0.096 58.319 58.200 0.038 0.000 0.940 94 S CB 0.209 63.430 63.200 0.034 0.000 0.799 94 S HN 0.635 nan 8.310 nan 0.000 0.508 95 A N 2.946 125.791 122.820 0.043 0.000 2.351 95 A HA 0.643 4.963 4.320 -0.000 0.000 0.257 95 A C -2.546 175.070 177.584 0.054 0.000 1.087 95 A CA -1.621 50.444 52.037 0.047 0.000 0.798 95 A CB -0.559 18.467 19.000 0.044 0.000 1.033 95 A HN 0.287 nan 8.150 nan 0.000 0.488 96 P HA 0.231 nan 4.420 nan 0.000 0.265 96 P C -0.883 176.452 177.300 0.057 0.000 1.187 96 P CA 0.159 63.308 63.100 0.081 0.000 0.766 96 P CB 0.319 32.108 31.700 0.149 0.000 0.820 97 L N 4.562 125.803 121.223 0.030 0.000 2.349 97 L HA 0.530 4.870 4.340 -0.000 0.000 0.278 97 L C -1.164 175.688 176.870 -0.030 0.000 0.996 97 L CA -0.231 54.614 54.840 0.008 0.000 0.825 97 L CB 0.806 42.869 42.059 0.008 0.000 1.243 97 L HN 0.211 nan 8.230 nan 0.000 0.412 98 I N 4.324 124.868 120.570 -0.044 0.000 2.362 98 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 98 I C -0.097 175.960 176.117 -0.100 0.000 0.994 98 I CA -0.514 60.728 61.300 -0.096 0.000 1.158 98 I CB 1.730 39.660 38.000 -0.116 0.000 1.315 98 I HN 0.638 nan 8.210 nan 0.000 0.451 99 E N 5.802 125.937 120.200 -0.108 0.000 2.283 99 E HA 0.473 4.823 4.350 -0.000 0.000 0.278 99 E C -1.443 175.046 176.600 -0.184 0.000 1.027 99 E CA -0.451 55.871 56.400 -0.130 0.000 0.843 99 E CB 1.448 31.107 29.700 -0.068 0.000 1.062 99 E HN 0.356 nan 8.360 nan 0.000 0.401 100 V N 5.406 125.130 119.914 -0.318 0.000 2.588 100 V HA 0.298 4.418 4.120 -0.000 0.000 0.304 100 V C -0.806 174.970 176.094 -0.530 0.000 1.042 100 V CA -0.753 61.311 62.300 -0.393 0.000 0.877 100 V CB 1.852 33.308 31.823 -0.613 0.000 0.996 100 V HN 0.704 nan 8.190 nan 0.000 0.425 101 H N 4.764 123.739 119.070 -0.158 0.000 2.609 101 H HA 0.477 5.033 4.556 -0.000 0.000 0.344 101 H C 0.636 175.920 175.328 -0.074 0.000 1.040 101 H CA -0.447 55.549 56.048 -0.088 0.000 1.216 101 H CB 2.541 32.273 29.762 -0.048 0.000 1.529 101 H HN 0.500 nan 8.280 nan 0.000 0.519 102 I N 1.354 121.965 120.570 0.068 0.000 2.163 102 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 102 I C 1.439 177.599 176.117 0.072 0.000 1.081 102 I CA 0.987 62.330 61.300 0.073 0.000 1.353 102 I CB -0.005 38.068 38.000 0.121 0.000 1.054 102 I HN 0.426 nan 8.210 nan 0.000 0.407 103 S N 0.995 116.743 115.700 0.081 0.000 2.645 103 S HA 0.113 4.583 4.470 -0.000 0.000 0.266 103 S C 0.151 174.771 174.600 0.034 0.000 1.258 103 S CA -0.711 57.519 58.200 0.049 0.000 0.990 103 S CB 0.905 64.127 63.200 0.037 0.000 0.967 103 S HN 0.229 nan 8.310 nan 0.000 0.556 104 N N 1.114 119.820 118.700 0.011 0.000 2.439 104 N HA 0.115 4.855 4.740 -0.000 0.000 0.243 104 N C 1.124 176.597 175.510 -0.062 0.000 1.088 104 N CA -0.372 52.681 53.050 0.004 0.000 0.940 104 N CB 0.594 39.096 38.487 0.025 0.000 1.180 104 N HN 0.639 nan 8.380 nan 0.000 0.505 105 V N 1.613 121.427 119.914 -0.167 0.000 2.720 105 V HA -0.114 4.006 4.120 -0.000 0.000 0.256 105 V C 1.431 177.294 176.094 -0.386 0.000 1.082 105 V CA 1.275 63.376 62.300 -0.332 0.000 1.101 105 V CB -0.782 30.725 31.823 -0.526 0.000 0.693 105 V HN 0.627 nan 8.190 nan 0.000 0.479 106 H N 0.747 119.739 119.070 -0.129 0.000 2.551 106 H HA 0.419 4.975 4.556 -0.000 0.000 0.266 106 H C 2.055 177.322 175.328 -0.101 0.000 0.977 106 H CA 1.065 57.046 56.048 -0.112 0.000 1.163 106 H CB 0.381 30.093 29.762 -0.084 0.000 1.381 106 H HN 0.611 nan 8.280 nan 0.000 0.581 107 A N 0.764 123.577 122.820 -0.012 0.000 2.387 107 A HA 0.176 4.496 4.320 -0.000 0.000 0.234 107 A C 1.337 178.878 177.584 -0.072 0.000 1.253 107 A CA -0.236 51.784 52.037 -0.029 0.000 0.894 107 A CB 0.263 19.255 19.000 -0.014 0.000 0.963 107 A HN 0.166 nan 8.150 nan 0.000 0.508 108 R N -0.294 120.128 120.500 -0.129 0.000 3.310 108 R HA 0.467 4.807 4.340 -0.000 0.000 0.214 108 R C -0.718 175.438 176.300 -0.240 0.000 1.680 108 R CA -0.901 55.096 56.100 -0.173 0.000 0.927 108 R CB -0.039 30.140 30.300 -0.202 0.000 2.186 108 R HN 0.206 nan 8.270 nan 0.000 0.538 109 E N 1.510 121.484 120.200 -0.377 0.000 2.398 109 E HA -0.053 4.297 4.350 -0.000 0.000 0.263 109 E C 0.356 176.620 176.600 -0.560 0.000 1.046 109 E CA 0.207 56.310 56.400 -0.494 0.000 0.908 109 E CB 0.609 29.834 29.700 -0.791 0.000 0.963 109 E HN 0.443 nan 8.360 nan 0.000 0.431 110 E N 1.447 121.448 120.200 -0.331 0.000 2.204 110 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 110 E C 1.356 177.844 176.600 -0.187 0.000 0.990 110 E CA 0.796 57.079 56.400 -0.195 0.000 0.821 110 E CB -0.079 29.583 29.700 -0.064 0.000 0.750 110 E HN 0.668 nan 8.360 nan 0.000 0.477 111 F N -0.337 119.545 119.950 -0.115 0.000 2.365 111 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 111 F C 1.739 177.372 175.800 -0.278 0.000 1.090 111 F CA 0.439 58.360 58.000 -0.132 0.000 1.408 111 F CB -0.335 38.606 39.000 -0.099 0.000 1.060 111 F HN -0.183 nan 8.300 nan 0.000 0.534 112 R N 0.633 120.685 120.500 -0.747 0.000 2.276 112 R HA 0.109 4.449 4.340 -0.000 0.000 0.203 112 R C 1.655 177.667 176.300 -0.480 0.000 1.017 112 R CA 0.399 55.960 56.100 -0.898 0.000 1.010 112 R CB -0.267 29.547 30.300 -0.809 0.000 0.900 112 R HN 0.363 nan 8.270 nan 0.000 0.469 113 R N -0.140 120.173 120.500 -0.312 0.000 2.310 113 R HA 0.035 4.375 4.340 -0.000 0.000 0.202 113 R C 0.420 176.705 176.300 -0.024 0.000 0.933 113 R CA 0.224 56.190 56.100 -0.224 0.000 1.054 113 R CB 0.070 30.319 30.300 -0.085 0.000 0.985 113 R HN 0.219 nan 8.270 nan 0.000 0.489 114 H N 0.276 119.313 119.070 -0.055 0.000 2.476 114 H HA 0.273 4.829 4.556 -0.000 0.000 0.328 114 H C -1.284 174.076 175.328 0.054 0.000 1.073 114 H CA -0.128 55.902 56.048 -0.029 0.000 1.229 114 H CB 1.756 31.469 29.762 -0.081 0.000 1.432 114 H HN -0.115 nan 8.280 nan 0.000 0.477 115 S N 4.353 119.671 115.700 -0.637 0.000 2.519 115 S HA 0.194 4.664 4.470 -0.000 0.000 0.309 115 S C -0.023 174.185 174.600 -0.654 0.000 1.100 115 S CA -0.612 57.314 58.200 -0.457 0.000 1.059 115 S CB 0.595 63.698 63.200 -0.162 0.000 1.008 115 S HN 0.607 nan 8.310 nan 0.000 0.478 116 Y N 3.680 123.786 120.300 -0.323 0.000 2.457 116 Y HA 0.151 4.701 4.550 -0.000 0.000 0.292 116 Y C 1.669 177.520 175.900 -0.081 0.000 1.125 116 Y CA 0.871 58.889 58.100 -0.138 0.000 1.254 116 Y CB -0.038 38.414 38.460 -0.014 0.000 1.012 116 Y HN 0.598 nan 8.280 nan 0.000 0.555 117 L N -1.985 119.264 121.223 0.043 0.000 2.127 117 L HA -0.120 4.220 4.340 -0.000 0.000 0.203 117 L C 2.367 179.238 176.870 0.002 0.000 1.080 117 L CA 0.721 55.576 54.840 0.026 0.000 0.768 117 L CB -0.605 41.458 42.059 0.005 0.000 0.924 117 L HN -0.018 nan 8.230 nan 0.000 0.444 118 S N 0.485 116.172 115.700 -0.023 0.000 2.372 118 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 118 S C -0.371 174.223 174.600 -0.011 0.000 1.044 118 S CA 1.844 60.032 58.200 -0.020 0.000 1.050 118 S CB -1.235 61.949 63.200 -0.027 0.000 0.901 118 S HN 0.315 nan 8.310 nan 0.000 0.447 119 P HA -0.017 nan 4.420 nan 0.000 0.218 119 P C 1.254 178.565 177.300 0.019 0.000 1.149 119 P CA 0.818 63.925 63.100 0.013 0.000 0.817 119 P CB -0.218 31.500 31.700 0.030 0.000 0.785 120 I N -4.963 115.621 120.570 0.024 0.000 3.860 120 I HA 0.333 4.503 4.170 -0.000 0.000 0.319 120 I C 0.919 177.045 176.117 0.014 0.000 1.279 120 I CA -0.621 60.694 61.300 0.025 0.000 1.220 120 I CB -0.963 37.059 38.000 0.037 0.000 1.027 120 I HN -0.253 nan 8.210 nan 0.000 0.428 121 A N 0.777 123.597 122.820 0.001 0.000 2.304 121 A HA 0.550 4.870 4.320 -0.000 0.000 0.271 121 A C 1.338 178.907 177.584 -0.025 0.000 1.091 121 A CA 0.140 52.169 52.037 -0.014 0.000 0.812 121 A CB 0.150 19.133 19.000 -0.028 0.000 1.056 121 A HN 0.297 nan 8.150 nan 0.000 0.489 122 T N 0.564 115.095 114.554 -0.037 0.000 2.732 122 T HA 0.264 4.614 4.350 -0.000 0.000 0.261 122 T C 0.999 175.628 174.700 -0.118 0.000 1.040 122 T CA 1.492 63.559 62.100 -0.055 0.000 1.145 122 T CB -0.228 68.617 68.868 -0.038 0.000 0.866 122 T HN 1.136 nan 8.240 nan 0.000 0.427 123 G N -0.280 108.418 108.800 -0.170 0.000 2.694 123 G HA2 0.574 4.534 3.960 -0.000 0.000 0.290 123 G HA3 0.574 4.534 3.960 -0.000 0.000 0.290 123 G C -1.982 172.829 174.900 -0.148 0.000 1.386 123 G CA -0.578 44.401 45.100 -0.203 0.000 0.872 123 G HN 0.169 nan 8.290 nan 0.000 0.475 124 V N 0.586 120.429 119.914 -0.118 0.000 2.623 124 V HA 0.506 4.626 4.120 -0.000 0.000 0.304 124 V C -0.583 175.473 176.094 -0.063 0.000 1.054 124 V CA -0.510 61.751 62.300 -0.065 0.000 0.882 124 V CB 1.583 33.404 31.823 -0.003 0.000 1.002 124 V HN 0.648 nan 8.190 nan 0.000 0.424 125 I N 4.549 125.080 120.570 -0.066 0.000 2.406 125 I HA 0.655 4.825 4.170 -0.000 0.000 0.290 125 I C -0.823 175.290 176.117 -0.006 0.000 0.999 125 I CA -0.815 60.450 61.300 -0.057 0.000 1.124 125 I CB 2.030 39.970 38.000 -0.100 0.000 1.289 125 I HN 0.290 nan 8.210 nan 0.000 0.441 126 V N 4.732 124.663 119.914 0.029 0.000 2.638 126 V HA 0.628 4.748 4.120 -0.000 0.000 0.306 126 V C 0.687 176.810 176.094 0.048 0.000 1.052 126 V CA -0.001 62.343 62.300 0.074 0.000 0.885 126 V CB 1.524 33.412 31.823 0.108 0.000 0.999 126 V HN 1.035 nan 8.190 nan 0.000 0.424 127 G N 4.018 112.846 108.800 0.047 0.000 2.176 127 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 127 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 127 G C 0.395 175.310 174.900 0.025 0.000 0.979 127 G CA 0.335 45.456 45.100 0.036 0.000 0.641 127 G HN 0.670 nan 8.290 nan 0.000 0.530 128 L N 1.273 122.505 121.223 0.016 0.000 2.737 128 L HA 0.455 4.795 4.340 -0.000 0.000 0.236 128 L C 1.886 178.771 176.870 0.025 0.000 1.219 128 L CA 0.289 55.138 54.840 0.014 0.000 1.021 128 L CB -0.713 41.348 42.059 0.004 0.000 1.291 128 L HN 0.888 nan 8.230 nan 0.000 0.470 129 G N 0.875 109.696 108.800 0.036 0.000 2.575 129 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.267 129 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.267 129 G C 0.531 175.486 174.900 0.091 0.000 1.264 129 G CA 0.265 45.400 45.100 0.058 0.000 0.935 129 G HN 0.145 nan 8.290 nan 0.000 0.568 130 I N 0.943 121.585 120.570 0.121 0.000 2.614 130 I HA -0.025 4.145 4.170 -0.000 0.000 0.258 130 I C 2.764 179.014 176.117 0.221 0.000 1.189 130 I CA 2.259 63.682 61.300 0.204 0.000 1.462 130 I CB -0.149 37.919 38.000 0.113 0.000 1.092 130 I HN 0.609 nan 8.210 nan 0.000 0.442 131 Q N -0.131 119.738 119.800 0.116 0.000 2.364 131 Q HA -0.136 4.204 4.340 -0.000 0.000 0.207 131 Q C 2.189 178.233 176.000 0.073 0.000 0.970 131 Q CA 1.069 56.924 55.803 0.088 0.000 0.888 131 Q CB -0.254 28.514 28.738 0.051 0.000 0.951 131 Q HN 0.621 nan 8.270 nan 0.000 0.469 132 G N -0.199 108.620 108.800 0.032 0.000 2.469 132 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 132 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 132 G C 0.805 175.641 174.900 -0.106 0.000 1.136 132 G CA 0.891 45.946 45.100 -0.074 0.000 0.759 132 G HN 0.406 nan 8.290 nan 0.000 0.562 133 Y N 0.539 120.832 120.300 -0.012 0.000 2.145 133 Y HA -0.012 4.538 4.550 -0.000 0.000 0.286 133 Y C 2.815 178.710 175.900 -0.008 0.000 1.145 133 Y CA 0.994 59.084 58.100 -0.017 0.000 1.148 133 Y CB -0.309 38.135 38.460 -0.027 0.000 0.981 133 Y HN 0.077 nan 8.280 nan 0.000 0.507 134 L N -0.723 120.597 121.223 0.162 0.000 2.141 134 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 134 L C 2.079 178.991 176.870 0.070 0.000 1.094 134 L CA 0.965 55.861 54.840 0.093 0.000 0.763 134 L CB -0.649 41.452 42.059 0.069 0.000 0.908 134 L HN 0.282 nan 8.230 nan 0.000 0.437 135 L N -0.192 121.065 121.223 0.056 0.000 2.156 135 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 135 L C 2.878 179.784 176.870 0.060 0.000 1.095 135 L CA 0.861 55.730 54.840 0.048 0.000 0.770 135 L CB -0.685 41.388 42.059 0.023 0.000 0.914 135 L HN 0.213 nan 8.230 nan 0.000 0.439 136 A N 0.273 123.115 122.820 0.037 0.000 1.930 136 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 136 A C 2.265 179.914 177.584 0.110 0.000 1.175 136 A CA 1.110 53.172 52.037 0.042 0.000 0.627 136 A CB -0.564 18.426 19.000 -0.017 0.000 0.815 136 A HN 0.317 nan 8.150 nan 0.000 0.443 137 L N -1.095 120.184 121.223 0.093 0.000 2.042 137 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 137 L C 2.808 179.732 176.870 0.091 0.000 1.076 137 L CA 1.870 56.762 54.840 0.086 0.000 0.749 137 L CB -0.403 41.695 42.059 0.065 0.000 0.893 137 L HN 0.432 nan 8.230 nan 0.000 0.432 138 R N -1.023 119.534 120.500 0.095 0.000 2.092 138 R HA -0.234 4.106 4.340 -0.000 0.000 0.231 138 R C 2.416 178.791 176.300 0.125 0.000 1.119 138 R CA 1.454 57.608 56.100 0.090 0.000 0.970 138 R CB -0.348 30.000 30.300 0.080 0.000 0.864 138 R HN 0.301 nan 8.270 nan 0.000 0.440 139 Y N 0.901 121.223 120.300 0.037 0.000 2.145 139 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 139 Y C 1.705 177.659 175.900 0.089 0.000 1.145 139 Y CA 1.757 59.884 58.100 0.044 0.000 1.148 139 Y CB -0.173 38.261 38.460 -0.044 0.000 0.981 139 Y HN 0.021 nan 8.280 nan 0.000 0.507 140 L N -0.276 121.016 121.223 0.115 0.000 2.141 140 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 140 L C 2.730 179.604 176.870 0.005 0.000 1.094 140 L CA 0.971 55.837 54.840 0.043 0.000 0.763 140 L CB -0.903 41.216 42.059 0.100 0.000 0.908 140 L HN 0.324 nan 8.230 nan 0.000 0.437 141 A N -0.415 122.417 122.820 0.019 0.000 2.067 141 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 141 A C 2.140 179.709 177.584 -0.025 0.000 1.158 141 A CA 1.613 53.651 52.037 0.002 0.000 0.661 141 A CB -0.246 18.762 19.000 0.014 0.000 0.801 141 A HN 0.334 nan 8.150 nan 0.000 0.452 142 E N -1.400 118.780 120.200 -0.033 0.000 2.340 142 E HA 0.140 4.490 4.350 -0.000 0.000 0.194 142 E C 0.094 176.554 176.600 -0.234 0.000 0.996 142 E CA 0.291 56.638 56.400 -0.088 0.000 0.869 142 E CB 0.104 29.787 29.700 -0.029 0.000 0.835 142 E HN 0.765 nan 8.360 nan 0.000 0.493 143 H N 0.000 118.901 119.070 -0.282 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 143 H CA 0.000 55.886 56.048 -0.269 0.000 1.023 143 H CB 0.000 29.470 29.762 -0.486 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496