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 1jlj_1_A DATA FIRST_RESID 13 DATA SEQUENCE HQIRVGVLTV SDSCFRNLAE DRSGINLKDL VQDPSLLGGT ISAYKIVPDE DATA SEQUENCE IEEIKETLID WCDEKELNLI LTTGGTGFAP RDVTPEATKE VIEREAPGMA DATA SEQUENCE LAMLMGSLNV TPLGMLSRPV CGIRGKTLII NLPGSKKGSQ ECFQFILPAL DATA SEQUENCE PHAIDLLRDA IVKVKEVHD 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.334 175.328 0.010 0.000 0.993 13 H CA 0.000 56.054 56.048 0.010 0.000 1.023 13 H CB 0.000 29.769 29.762 0.011 0.000 1.292 14 Q N 1.938 121.796 119.800 0.096 0.000 2.431 14 Q HA 0.032 4.371 4.340 -0.001 0.000 0.349 14 Q C -0.412 175.611 176.000 0.039 0.000 1.119 14 Q CA 0.638 56.473 55.803 0.054 0.000 1.065 14 Q CB 0.351 29.105 28.738 0.026 0.000 1.149 14 Q HN 0.316 nan 8.270 nan 0.000 0.403 15 I N 5.120 125.713 120.570 0.037 0.000 2.382 15 I HA 0.332 4.501 4.170 -0.001 0.000 0.285 15 I C -0.343 175.785 176.117 0.019 0.000 1.007 15 I CA -0.469 60.851 61.300 0.033 0.000 1.142 15 I CB 1.363 39.393 38.000 0.049 0.000 1.289 15 I HN 0.517 nan 8.210 nan 0.000 0.453 16 R N 5.266 125.769 120.500 0.005 0.000 2.207 16 R HA 0.636 4.975 4.340 -0.001 0.000 0.334 16 R C -0.976 175.313 176.300 -0.017 0.000 1.013 16 R CA -0.511 55.578 56.100 -0.018 0.000 0.858 16 R CB 1.713 31.994 30.300 -0.033 0.000 1.094 16 R HN 0.341 nan 8.270 nan 0.000 0.457 17 V N 1.713 121.610 119.914 -0.028 0.000 2.680 17 V HA 0.629 4.749 4.120 -0.001 0.000 0.309 17 V C 0.402 176.453 176.094 -0.072 0.000 1.052 17 V CA -0.935 61.361 62.300 -0.007 0.000 0.908 17 V CB 2.170 34.016 31.823 0.038 0.000 1.001 17 V HN 0.914 nan 8.190 nan 0.000 0.431 18 G N 1.849 110.626 108.800 -0.039 0.000 2.416 18 G HA2 0.621 4.581 3.960 -0.001 0.000 0.329 18 G HA3 0.621 4.581 3.960 -0.001 0.000 0.329 18 G C -1.316 173.712 174.900 0.213 0.000 1.173 18 G CA -0.514 44.505 45.100 -0.135 0.000 0.929 18 G HN 0.538 nan 8.290 nan 0.000 0.475 19 V N 2.870 122.961 119.914 0.295 0.000 2.378 19 V HA 0.377 4.497 4.120 -0.001 0.000 0.288 19 V C -0.646 175.760 176.094 0.521 0.000 1.016 19 V CA -0.725 61.808 62.300 0.389 0.000 0.840 19 V CB 1.337 33.353 31.823 0.322 0.000 0.994 19 V HN 0.619 nan 8.190 nan 0.000 0.431 20 L N 5.409 126.848 121.223 0.360 0.000 2.294 20 L HA 0.601 4.941 4.340 -0.001 0.000 0.283 20 L C 0.259 177.162 176.870 0.055 0.000 1.015 20 L CA 0.502 55.414 54.840 0.119 0.000 0.831 20 L CB 1.593 43.571 42.059 -0.135 0.000 1.217 20 L HN 0.641 nan 8.230 nan 0.000 0.420 21 T N 4.765 119.328 114.554 0.015 0.000 2.743 21 T HA 0.441 4.791 4.350 -0.001 0.000 0.293 21 T C -0.329 174.358 174.700 -0.021 0.000 0.945 21 T CA -0.229 61.889 62.100 0.031 0.000 1.030 21 T CB 0.818 69.729 68.868 0.072 0.000 0.912 21 T HN 0.319 nan 8.240 nan 0.000 0.483 22 V N 4.039 123.944 119.914 -0.015 0.000 2.294 22 V HA 0.655 4.775 4.120 -0.001 0.000 0.272 22 V C 0.058 176.144 176.094 -0.013 0.000 1.027 22 V CA -0.451 61.822 62.300 -0.045 0.000 0.823 22 V CB 0.936 32.726 31.823 -0.054 0.000 1.030 22 V HN 0.897 nan 8.190 nan 0.000 0.457 23 S N 2.823 118.520 115.700 -0.005 0.000 2.616 23 S HA 0.266 4.736 4.470 -0.001 0.000 0.276 23 S C 0.285 174.925 174.600 0.066 0.000 1.159 23 S CA -0.632 57.587 58.200 0.032 0.000 1.000 23 S CB 1.497 64.731 63.200 0.056 0.000 1.117 23 S HN 0.660 nan 8.310 nan 0.000 0.464 24 D N 2.729 123.160 120.400 0.052 0.000 2.117 24 D HA -0.104 4.536 4.640 -0.001 0.000 0.197 24 D C 2.183 178.561 176.300 0.130 0.000 0.987 24 D CA 1.989 56.046 54.000 0.095 0.000 0.829 24 D CB -0.211 40.623 40.800 0.057 0.000 0.961 24 D HN 0.685 nan 8.370 nan 0.000 0.460 25 S N -0.134 115.617 115.700 0.086 0.000 2.368 25 S HA -0.145 4.324 4.470 -0.001 0.000 0.224 25 S C 2.415 177.061 174.600 0.077 0.000 1.029 25 S CA 0.963 59.206 58.200 0.071 0.000 0.988 25 S CB -0.810 62.420 63.200 0.050 0.000 0.838 25 S HN 0.286 nan 8.310 nan 0.000 0.462 26 C N 0.755 120.111 119.300 0.092 0.000 2.440 26 C HA 0.166 4.625 4.460 -0.001 0.000 0.278 26 C C 2.343 177.400 174.990 0.112 0.000 1.295 26 C CA 0.433 59.506 59.018 0.092 0.000 1.738 26 C CB -1.754 26.045 27.740 0.098 0.000 1.987 26 C HN 0.646 nan 8.230 nan 0.000 0.492 27 F N 1.991 121.939 119.950 -0.003 0.000 2.171 27 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 27 F C 2.304 178.101 175.800 -0.005 0.000 1.090 27 F CA 1.488 59.481 58.000 -0.011 0.000 1.293 27 F CB -0.297 38.690 39.000 -0.020 0.000 1.013 27 F HN 0.112 nan 8.300 nan 0.000 0.486 28 R N 0.269 120.778 120.500 0.015 0.000 2.320 28 R HA 0.030 4.369 4.340 -0.001 0.000 0.211 28 R C 0.561 176.819 176.300 -0.070 0.000 0.931 28 R CA 0.605 56.664 56.100 -0.068 0.000 1.071 28 R CB -0.751 29.568 30.300 0.032 0.000 1.025 28 R HN 0.391 nan 8.270 nan 0.000 0.495 29 N N 0.390 119.055 118.700 -0.059 0.000 2.776 29 N HA -0.189 4.551 4.740 -0.001 0.000 0.250 29 N C 0.431 175.935 175.510 -0.010 0.000 1.112 29 N CA -0.049 52.979 53.050 -0.037 0.000 0.733 29 N CB -0.612 37.839 38.487 -0.060 0.000 1.097 29 N HN 0.272 nan 8.380 nan 0.000 0.558 30 L N -0.837 120.389 121.223 0.006 0.000 2.270 30 L HA 0.292 4.632 4.340 -0.001 0.000 0.210 30 L C 1.046 177.926 176.870 0.017 0.000 1.104 30 L CA 1.029 55.876 54.840 0.012 0.000 0.804 30 L CB 0.021 42.091 42.059 0.019 0.000 0.937 30 L HN 0.304 nan 8.230 nan 0.000 0.450 31 A N -0.342 122.493 122.820 0.024 0.000 2.556 31 A HA 0.451 4.771 4.320 -0.001 0.000 0.294 31 A C -0.937 176.667 177.584 0.033 0.000 1.091 31 A CA -0.533 51.520 52.037 0.027 0.000 0.704 31 A CB 1.391 20.410 19.000 0.031 0.000 1.300 31 A HN 0.063 nan 8.150 nan 0.000 0.406 32 E N 0.261 120.480 120.200 0.031 0.000 2.366 32 E HA 0.188 4.538 4.350 -0.001 0.000 0.266 32 E C -0.876 175.755 176.600 0.052 0.000 1.051 32 E CA -0.341 56.083 56.400 0.039 0.000 0.884 32 E CB 0.711 30.426 29.700 0.025 0.000 1.006 32 E HN 0.502 nan 8.360 nan 0.000 0.417 33 D N 3.583 124.030 120.400 0.077 0.000 2.608 33 D HA 0.042 4.682 4.640 -0.001 0.000 0.224 33 D C 0.786 177.127 176.300 0.068 0.000 1.123 33 D CA 0.147 54.208 54.000 0.100 0.000 1.030 33 D CB -0.006 40.907 40.800 0.188 0.000 1.093 33 D HN 0.392 nan 8.370 nan 0.000 0.497 34 R N 0.481 121.006 120.500 0.041 0.000 2.091 34 R HA -0.135 4.205 4.340 -0.001 0.000 0.238 34 R C 2.036 178.342 176.300 0.010 0.000 1.136 34 R CA 1.205 57.314 56.100 0.016 0.000 0.959 34 R CB -0.287 30.020 30.300 0.011 0.000 0.856 34 R HN 0.257 nan 8.270 nan 0.000 0.437 35 S N -0.086 115.631 115.700 0.028 0.000 2.345 35 S HA -0.095 4.375 4.470 -0.001 0.000 0.220 35 S C 2.109 176.724 174.600 0.025 0.000 1.031 35 S CA 1.462 59.675 58.200 0.022 0.000 0.996 35 S CB -0.452 62.771 63.200 0.038 0.000 0.882 35 S HN 0.513 nan 8.310 nan 0.000 0.445 36 G N 1.456 110.305 108.800 0.082 0.000 2.421 36 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.216 36 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.216 36 G C 1.441 176.334 174.900 -0.011 0.000 1.171 36 G CA 0.958 46.138 45.100 0.134 0.000 0.775 36 G HN 0.570 nan 8.290 nan 0.000 0.543 37 I N 0.798 121.336 120.570 -0.052 0.000 2.286 37 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 37 I C 2.586 178.629 176.117 -0.124 0.000 1.115 37 I CA 1.332 62.548 61.300 -0.140 0.000 1.392 37 I CB -0.199 37.744 38.000 -0.094 0.000 1.065 37 I HN 0.175 nan 8.210 nan 0.000 0.418 38 N N 1.029 119.674 118.700 -0.091 0.000 2.188 38 N HA -0.120 4.620 4.740 -0.001 0.000 0.184 38 N C 1.824 177.236 175.510 -0.163 0.000 1.018 38 N CA 1.196 54.181 53.050 -0.108 0.000 0.858 38 N CB -0.116 38.321 38.487 -0.084 0.000 0.989 38 N HN 0.232 nan 8.380 nan 0.000 0.426 39 L N 0.283 121.412 121.223 -0.156 0.000 2.093 39 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 39 L C 2.247 178.984 176.870 -0.221 0.000 1.085 39 L CA 1.010 55.709 54.840 -0.234 0.000 0.755 39 L CB -0.315 41.667 42.059 -0.129 0.000 0.904 39 L HN 0.193 nan 8.230 nan 0.000 0.435 40 K N -0.086 120.216 120.400 -0.163 0.000 2.063 40 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 40 K C 1.673 178.183 176.600 -0.150 0.000 1.048 40 K CA 1.568 57.761 56.287 -0.157 0.000 0.928 40 K CB -0.200 32.176 32.500 -0.207 0.000 0.713 40 K HN 0.307 nan 8.250 nan 0.000 0.442 41 D N 1.010 121.317 120.400 -0.155 0.000 2.097 41 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 41 D C 2.025 178.238 176.300 -0.145 0.000 0.984 41 D CA 0.950 54.873 54.000 -0.128 0.000 0.826 41 D CB -0.220 40.513 40.800 -0.112 0.000 0.973 41 D HN 0.114 nan 8.370 nan 0.000 0.460 42 L N 0.396 121.477 121.223 -0.237 0.000 2.017 42 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 42 L C 2.601 179.331 176.870 -0.234 0.000 1.073 42 L CA 0.646 55.296 54.840 -0.317 0.000 0.745 42 L CB -0.458 41.177 42.059 -0.707 0.000 0.894 42 L HN -0.065 nan 8.230 nan 0.000 0.432 43 V N -0.429 119.334 119.914 -0.253 0.000 2.343 43 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 43 V C 2.297 178.397 176.094 0.011 0.000 1.051 43 V CA 1.794 64.068 62.300 -0.043 0.000 1.036 43 V CB -0.465 31.337 31.823 -0.035 0.000 0.654 43 V HN 0.522 nan 8.190 nan 0.000 0.451 44 Q N -0.891 118.888 119.800 -0.034 0.000 2.432 44 Q HA -0.011 4.329 4.340 -0.001 0.000 0.205 44 Q C 0.689 176.685 176.000 -0.007 0.000 0.945 44 Q CA -0.020 55.772 55.803 -0.018 0.000 0.924 44 Q CB 0.067 28.781 28.738 -0.040 0.000 1.016 44 Q HN 0.519 nan 8.270 nan 0.000 0.503 45 D N 1.610 122.006 120.400 -0.006 0.000 2.382 45 D HA -0.024 4.615 4.640 -0.001 0.000 0.259 45 D C -1.588 174.727 176.300 0.024 0.000 1.224 45 D CA -1.731 52.271 54.000 0.004 0.000 0.894 45 D CB 1.223 42.026 40.800 0.005 0.000 1.127 45 D HN 0.013 nan 8.370 nan 0.000 0.487 46 P HA -0.079 nan 4.420 nan 0.000 0.222 46 P C 0.911 178.225 177.300 0.023 0.000 1.147 46 P CA 0.568 63.679 63.100 0.018 0.000 0.790 46 P CB 0.360 32.065 31.700 0.008 0.000 0.780 47 S N -1.248 114.467 115.700 0.024 0.000 2.562 47 S HA 0.124 4.594 4.470 -0.001 0.000 0.221 47 S C 1.471 176.097 174.600 0.044 0.000 0.975 47 S CA 0.357 58.574 58.200 0.027 0.000 0.918 47 S CB -0.321 62.891 63.200 0.021 0.000 0.772 47 S HN 0.089 nan 8.310 nan 0.000 0.531 48 L N -0.759 120.504 121.223 0.066 0.000 2.739 48 L HA 0.382 4.721 4.340 -0.001 0.000 0.196 48 L C 1.638 178.574 176.870 0.110 0.000 1.405 48 L CA -0.186 54.720 54.840 0.111 0.000 2.722 48 L CB -0.616 41.555 42.059 0.186 0.000 2.563 48 L HN 0.117 nan 8.230 nan 0.000 1.005 49 L N 0.726 122.049 121.223 0.166 0.000 2.270 49 L HA 0.270 4.609 4.340 -0.001 0.000 0.210 49 L C 1.139 178.062 176.870 0.088 0.000 1.104 49 L CA 1.379 56.302 54.840 0.137 0.000 0.804 49 L CB -0.433 41.765 42.059 0.233 0.000 0.937 49 L HN 0.650 nan 8.230 nan 0.000 0.450 50 G N -0.420 108.424 108.800 0.073 0.000 2.249 50 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.273 50 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.273 50 G C 0.643 175.569 174.900 0.044 0.000 1.036 50 G CA 0.298 45.425 45.100 0.045 0.000 0.824 50 G HN 0.821 nan 8.290 nan 0.000 0.504 51 G N -1.516 107.316 108.800 0.052 0.000 2.557 51 G HA2 0.666 4.626 3.960 -0.001 0.000 0.292 51 G HA3 0.666 4.626 3.960 -0.001 0.000 0.292 51 G C -0.133 174.777 174.900 0.018 0.000 1.237 51 G CA 0.291 45.417 45.100 0.043 0.000 0.978 51 G HN 0.564 nan 8.290 nan 0.000 0.498 52 T N 1.070 115.628 114.554 0.007 0.000 2.797 52 T HA 0.354 4.703 4.350 -0.001 0.000 0.279 52 T C 0.027 174.710 174.700 -0.028 0.000 0.991 52 T CA -0.323 61.769 62.100 -0.013 0.000 0.979 52 T CB 1.285 70.144 68.868 -0.015 0.000 0.943 52 T HN 0.179 nan 8.240 nan 0.000 0.444 53 I N 3.370 123.915 120.570 -0.042 0.000 2.363 53 I HA 0.165 4.335 4.170 -0.001 0.000 0.292 53 I C 1.029 177.098 176.117 -0.080 0.000 1.075 53 I CA 0.289 61.553 61.300 -0.059 0.000 1.333 53 I CB 0.752 38.713 38.000 -0.065 0.000 1.415 53 I HN 0.674 nan 8.210 nan 0.000 0.502 54 S N 4.476 120.103 115.700 -0.122 0.000 2.512 54 S HA 0.420 4.890 4.470 -0.001 0.000 0.216 54 S C 0.614 175.054 174.600 -0.267 0.000 1.006 54 S CA -0.142 57.961 58.200 -0.161 0.000 0.915 54 S CB 0.761 63.868 63.200 -0.155 0.000 0.824 54 S HN 0.771 nan 8.310 nan 0.000 0.497 55 A N 1.050 123.651 122.820 -0.365 0.000 2.566 55 A HA 0.721 5.041 4.320 -0.001 0.000 0.297 55 A C -1.964 175.453 177.584 -0.278 0.000 1.059 55 A CA -0.496 51.200 52.037 -0.569 0.000 0.691 55 A CB 1.273 19.371 19.000 -1.505 0.000 1.282 55 A HN 0.230 nan 8.150 nan 0.000 0.401 56 Y N 1.135 121.360 120.300 -0.124 0.000 2.442 56 Y HA 0.697 5.247 4.550 -0.001 0.000 0.330 56 Y C -0.982 175.086 175.900 0.281 0.000 1.100 56 Y CA -0.581 57.597 58.100 0.131 0.000 1.034 56 Y CB 1.685 40.178 38.460 0.055 0.000 1.285 56 Y HN 0.871 nan 8.280 nan 0.000 0.440 57 K N 6.714 126.939 120.400 -0.291 0.000 2.557 57 K HA 0.586 4.905 4.320 -0.001 0.000 0.261 57 K C -2.099 174.269 176.600 -0.387 0.000 0.932 57 K CA -0.633 55.495 56.287 -0.264 0.000 0.829 57 K CB 1.655 34.220 32.500 0.108 0.000 1.358 57 K HN 0.762 nan 8.250 nan 0.000 0.430 58 I N 4.445 124.861 120.570 -0.257 0.000 2.354 58 I HA 0.334 4.504 4.170 -0.001 0.000 0.292 58 I C -0.134 176.006 176.117 0.038 0.000 0.989 58 I CA -0.993 60.258 61.300 -0.083 0.000 1.188 58 I CB 1.631 39.646 38.000 0.025 0.000 1.342 58 I HN 0.358 nan 8.210 nan 0.000 0.457 59 V N 4.668 124.534 119.914 -0.080 0.000 3.001 59 V HA 0.724 4.844 4.120 -0.001 0.000 0.314 59 V C -2.706 173.150 176.094 -0.397 0.000 1.099 59 V CA -2.332 59.794 62.300 -0.290 0.000 0.989 59 V CB 1.660 33.313 31.823 -0.282 0.000 1.040 59 V HN 0.434 nan 8.190 nan 0.000 0.434 60 P HA 0.259 nan 4.420 nan 0.000 0.275 60 P C -0.732 176.412 177.300 -0.260 0.000 1.266 60 P CA -0.093 62.718 63.100 -0.482 0.000 0.793 60 P CB 0.517 31.839 31.700 -0.630 0.000 1.074 61 D N 0.516 120.825 120.400 -0.152 0.000 2.671 61 D HA 0.105 4.745 4.640 -0.001 0.000 0.228 61 D C -0.276 175.960 176.300 -0.107 0.000 1.102 61 D CA 0.686 54.625 54.000 -0.102 0.000 1.044 61 D CB -0.451 40.317 40.800 -0.054 0.000 1.113 61 D HN 0.115 nan 8.370 nan 0.000 0.480 62 E N 0.997 121.114 120.200 -0.137 0.000 2.241 62 E HA 0.131 4.480 4.350 -0.001 0.000 0.263 62 E C 1.074 177.605 176.600 -0.115 0.000 0.882 62 E CA -0.561 55.767 56.400 -0.121 0.000 0.769 62 E CB 2.159 31.773 29.700 -0.144 0.000 1.185 62 E HN 0.195 nan 8.360 nan 0.000 0.415 63 I N 2.156 122.672 120.570 -0.089 0.000 2.151 63 I HA -0.329 3.840 4.170 -0.001 0.000 0.243 63 I C 1.733 177.796 176.117 -0.091 0.000 1.080 63 I CA 1.565 62.815 61.300 -0.083 0.000 1.339 63 I CB 0.430 38.391 38.000 -0.065 0.000 1.039 63 I HN 0.401 nan 8.210 nan 0.000 0.409 64 E N 0.173 120.321 120.200 -0.086 0.000 2.072 64 E HA -0.293 4.057 4.350 -0.001 0.000 0.191 64 E C 1.952 178.489 176.600 -0.105 0.000 0.985 64 E CA 1.390 57.740 56.400 -0.083 0.000 0.801 64 E CB -0.305 29.354 29.700 -0.068 0.000 0.750 64 E HN 0.626 nan 8.360 nan 0.000 0.452 65 E N 0.711 120.833 120.200 -0.129 0.000 2.110 65 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 65 E C 2.149 178.636 176.600 -0.188 0.000 0.988 65 E CA 0.816 57.120 56.400 -0.160 0.000 0.804 65 E CB -0.084 29.494 29.700 -0.202 0.000 0.745 65 E HN 0.179 nan 8.360 nan 0.000 0.458 66 I N 0.682 121.144 120.570 -0.180 0.000 2.179 66 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 66 I C 2.452 178.456 176.117 -0.189 0.000 1.088 66 I CA 1.232 62.415 61.300 -0.196 0.000 1.357 66 I CB -0.237 37.671 38.000 -0.153 0.000 1.051 66 I HN 0.046 nan 8.210 nan 0.000 0.409 67 K N 0.729 121.046 120.400 -0.139 0.000 2.032 67 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 67 K C 2.046 178.571 176.600 -0.124 0.000 1.048 67 K CA 1.657 57.875 56.287 -0.114 0.000 0.927 67 K CB -0.182 32.269 32.500 -0.081 0.000 0.712 67 K HN 0.355 nan 8.250 nan 0.000 0.441 68 E N -0.136 119.989 120.200 -0.126 0.000 2.110 68 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 68 E C 1.943 178.445 176.600 -0.163 0.000 0.988 68 E CA 1.423 57.755 56.400 -0.112 0.000 0.804 68 E CB -0.001 29.644 29.700 -0.091 0.000 0.745 68 E HN 0.275 nan 8.360 nan 0.000 0.458 69 T N 1.332 115.723 114.554 -0.272 0.000 2.770 69 T HA -0.074 4.275 4.350 -0.001 0.000 0.263 69 T C 1.957 176.307 174.700 -0.582 0.000 1.039 69 T CA 0.669 62.470 62.100 -0.499 0.000 1.142 69 T CB -0.155 68.317 68.868 -0.659 0.000 0.868 69 T HN 0.076 nan 8.240 nan 0.000 0.435 70 L N 0.361 121.347 121.223 -0.395 0.000 2.042 70 L HA -0.070 4.270 4.340 -0.001 0.000 0.210 70 L C 2.488 179.319 176.870 -0.065 0.000 1.076 70 L CA 1.311 56.019 54.840 -0.221 0.000 0.749 70 L CB -0.602 41.376 42.059 -0.137 0.000 0.893 70 L HN 0.266 nan 8.230 nan 0.000 0.432 71 I N -0.039 120.492 120.570 -0.065 0.000 2.226 71 I HA -0.327 3.843 4.170 -0.001 0.000 0.245 71 I C 2.202 178.346 176.117 0.045 0.000 1.100 71 I CA 1.710 63.007 61.300 -0.004 0.000 1.374 71 I CB -0.294 37.696 38.000 -0.017 0.000 1.057 71 I HN 0.317 nan 8.210 nan 0.000 0.413 72 D N 0.053 120.477 120.400 0.039 0.000 2.097 72 D HA -0.234 4.405 4.640 -0.001 0.000 0.195 72 D C 1.967 178.439 176.300 0.287 0.000 0.989 72 D CA 1.469 55.550 54.000 0.136 0.000 0.827 72 D CB -0.032 40.852 40.800 0.140 0.000 0.966 72 D HN 0.216 nan 8.370 nan 0.000 0.456 73 W N 0.455 121.759 121.300 0.006 0.000 2.388 73 W HA -0.039 4.620 4.660 -0.001 0.000 0.294 73 W C 2.548 179.074 176.519 0.012 0.000 1.212 73 W CA 0.117 57.469 57.345 0.011 0.000 1.271 73 W CB -1.258 28.210 29.460 0.013 0.000 1.126 73 W HN 0.210 nan 8.180 nan 0.000 0.535 74 C N -0.393 119.046 119.300 0.231 0.000 2.518 74 C HA -0.112 4.348 4.460 -0.001 0.000 0.279 74 C C 2.155 177.201 174.990 0.093 0.000 1.279 74 C CA 1.121 60.218 59.018 0.132 0.000 1.703 74 C CB -1.057 26.737 27.740 0.091 0.000 2.072 74 C HN 0.191 nan 8.230 nan 0.000 0.487 75 D N 0.213 120.665 120.400 0.087 0.000 2.213 75 D HA -0.034 4.605 4.640 -0.001 0.000 0.205 75 D C 2.233 178.571 176.300 0.062 0.000 0.961 75 D CA 0.948 54.986 54.000 0.063 0.000 0.853 75 D CB -0.316 40.515 40.800 0.053 0.000 0.967 75 D HN 0.511 nan 8.370 nan 0.000 0.496 76 E N 0.486 120.734 120.200 0.080 0.000 2.110 76 E HA 0.087 4.437 4.350 -0.001 0.000 0.193 76 E C 1.795 178.427 176.600 0.054 0.000 0.950 76 E CA 0.419 56.859 56.400 0.067 0.000 0.840 76 E CB -0.062 29.685 29.700 0.078 0.000 0.809 76 E HN 0.209 nan 8.360 nan 0.000 0.465 77 K N 0.929 121.368 120.400 0.066 0.000 2.366 77 K HA -0.012 4.308 4.320 -0.001 0.000 0.198 77 K C -0.068 176.536 176.600 0.007 0.000 1.044 77 K CA 0.230 56.525 56.287 0.012 0.000 0.973 77 K CB 0.114 32.584 32.500 -0.050 0.000 0.767 77 K HN 0.136 nan 8.250 nan 0.000 0.475 78 E N 1.177 121.399 120.200 0.036 0.000 2.360 78 E HA -0.215 4.135 4.350 -0.001 0.000 0.238 78 E C -0.679 175.931 176.600 0.017 0.000 1.186 78 E CA 0.112 56.529 56.400 0.029 0.000 0.719 78 E CB -1.923 27.787 29.700 0.017 0.000 1.236 78 E HN 0.351 nan 8.360 nan 0.000 0.386 79 L N 0.545 121.782 121.223 0.025 0.000 2.483 79 L HA 0.039 4.379 4.340 -0.001 0.000 0.275 79 L C 1.879 178.768 176.870 0.031 0.000 1.220 79 L CA -0.051 54.795 54.840 0.011 0.000 0.833 79 L CB 0.121 42.188 42.059 0.013 0.000 1.102 79 L HN 0.181 nan 8.230 nan 0.000 0.490 80 N N 1.356 120.070 118.700 0.022 0.000 2.376 80 N HA 0.045 4.784 4.740 -0.001 0.000 0.177 80 N C -0.196 175.342 175.510 0.046 0.000 1.024 80 N CA 0.749 53.816 53.050 0.028 0.000 0.893 80 N CB 0.453 38.953 38.487 0.021 0.000 0.980 80 N HN 0.310 nan 8.380 nan 0.000 0.439 81 L N 0.598 121.859 121.223 0.062 0.000 2.493 81 L HA 0.497 4.836 4.340 -0.001 0.000 0.265 81 L C -1.731 175.213 176.870 0.124 0.000 0.954 81 L CA -0.378 54.515 54.840 0.087 0.000 0.844 81 L CB 2.094 44.206 42.059 0.088 0.000 1.302 81 L HN -0.153 nan 8.230 nan 0.000 0.405 82 I N 5.687 126.350 120.570 0.155 0.000 2.436 82 I HA 0.428 4.598 4.170 -0.001 0.000 0.289 82 I C -0.956 175.273 176.117 0.188 0.000 1.010 82 I CA -0.567 60.867 61.300 0.223 0.000 1.098 82 I CB 1.783 39.950 38.000 0.278 0.000 1.266 82 I HN 0.433 nan 8.210 nan 0.000 0.434 83 L N 6.027 127.374 121.223 0.206 0.000 2.280 83 L HA 0.451 4.791 4.340 -0.001 0.000 0.287 83 L C 0.369 177.340 176.870 0.168 0.000 1.023 83 L CA -0.559 54.389 54.840 0.179 0.000 0.819 83 L CB 1.570 43.742 42.059 0.189 0.000 1.212 83 L HN 0.605 nan 8.230 nan 0.000 0.420 84 T N -0.925 113.701 114.554 0.120 0.000 2.907 84 T HA 0.451 4.801 4.350 -0.001 0.000 0.284 84 T C -0.067 174.681 174.700 0.081 0.000 1.004 84 T CA -0.623 61.526 62.100 0.082 0.000 1.063 84 T CB 1.911 70.798 68.868 0.032 0.000 0.992 84 T HN 0.516 nan 8.240 nan 0.000 0.483 85 T N 1.143 115.740 114.554 0.071 0.000 2.881 85 T HA 0.651 5.001 4.350 -0.001 0.000 0.291 85 T C 0.063 174.792 174.700 0.049 0.000 0.990 85 T CA 0.744 62.885 62.100 0.067 0.000 0.976 85 T CB 0.012 68.927 68.868 0.078 0.000 0.970 85 T HN 1.892 nan 8.240 nan 0.000 0.438 86 G N 2.322 111.148 108.800 0.044 0.000 2.619 86 G HA2 0.407 4.366 3.960 -0.001 0.000 0.686 86 G HA3 0.407 4.366 3.960 -0.001 0.000 0.686 86 G C 0.596 175.509 174.900 0.021 0.000 1.256 86 G CA 0.358 45.478 45.100 0.034 0.000 0.826 86 G HN 2.120 nan 8.290 nan 0.000 0.619 87 G N -1.433 107.379 108.800 0.020 0.000 2.147 87 G HA2 0.101 4.061 3.960 -0.001 0.000 0.244 87 G HA3 0.101 4.061 3.960 -0.001 0.000 0.244 87 G C 1.090 176.000 174.900 0.018 0.000 1.005 87 G CA 1.757 46.862 45.100 0.009 0.000 0.713 87 G HN 2.611 nan 8.290 nan 0.000 0.515 88 T N -2.781 111.798 114.554 0.040 0.000 3.084 88 T HA 0.589 4.939 4.350 -0.001 0.000 0.270 88 T C 1.328 176.083 174.700 0.092 0.000 1.008 88 T CA 0.986 63.118 62.100 0.053 0.000 0.900 88 T CB 1.153 70.056 68.868 0.058 0.000 1.084 88 T HN 1.221 nan 8.240 nan 0.000 0.538 89 G N 0.420 109.286 108.800 0.110 0.000 2.606 89 G HA2 0.514 4.474 3.960 -0.001 0.000 0.262 89 G HA3 0.514 4.474 3.960 -0.001 0.000 0.262 89 G C -0.179 174.881 174.900 0.268 0.000 1.394 89 G CA -0.797 44.425 45.100 0.202 0.000 1.044 89 G HN 0.115 nan 8.290 nan 0.000 0.553 90 F N 0.977 120.931 119.950 0.007 0.000 2.664 90 F HA 0.377 4.904 4.527 -0.000 0.000 0.296 90 F C 2.139 177.941 175.800 0.002 0.000 1.125 90 F CA -0.251 57.752 58.000 0.005 0.000 1.444 90 F CB -0.411 38.593 39.000 0.006 0.000 1.114 90 F HN 0.337 nan 8.300 nan 0.000 0.576 91 A N 1.356 124.272 122.820 0.161 0.000 2.565 91 A HA 0.053 4.372 4.320 -0.001 0.000 0.237 91 A C -1.224 176.384 177.584 0.040 0.000 1.053 91 A CA -0.777 51.311 52.037 0.085 0.000 0.755 91 A CB -0.397 18.640 19.000 0.062 0.000 0.980 91 A HN 0.097 nan 8.150 nan 0.000 0.506 92 P HA -0.174 nan 4.420 nan 0.000 0.216 92 P C 1.210 178.502 177.300 -0.012 0.000 1.150 92 P CA 1.313 64.412 63.100 -0.002 0.000 0.843 92 P CB 0.072 31.773 31.700 0.002 0.000 0.787 93 R N -0.884 119.612 120.500 -0.006 0.000 2.276 93 R HA 0.029 4.368 4.340 -0.001 0.000 0.203 93 R C -0.110 176.178 176.300 -0.021 0.000 1.017 93 R CA 0.517 56.608 56.100 -0.016 0.000 1.010 93 R CB -0.707 29.585 30.300 -0.013 0.000 0.900 93 R HN 0.261 nan 8.270 nan 0.000 0.469 94 D N 1.369 121.763 120.400 -0.010 0.000 2.348 94 D HA 0.006 4.646 4.640 -0.001 0.000 0.259 94 D C 0.929 177.213 176.300 -0.028 0.000 1.296 94 D CA 0.279 54.274 54.000 -0.009 0.000 0.931 94 D CB 1.058 41.870 40.800 0.019 0.000 1.067 94 D HN -0.008 nan 8.370 nan 0.000 0.503 95 V N -0.056 119.836 119.914 -0.036 0.000 3.199 95 V HA 0.108 4.227 4.120 -0.001 0.000 0.331 95 V C 1.496 177.563 176.094 -0.044 0.000 1.446 95 V CA -0.321 61.952 62.300 -0.045 0.000 1.120 95 V CB 0.328 32.121 31.823 -0.051 0.000 1.051 95 V HN 0.245 nan 8.190 nan 0.000 0.495 96 T N 2.247 116.779 114.554 -0.036 0.000 2.720 96 T HA -0.041 4.309 4.350 -0.001 0.000 0.268 96 T C -0.269 174.414 174.700 -0.028 0.000 1.037 96 T CA 2.669 64.748 62.100 -0.036 0.000 1.144 96 T CB -0.953 67.901 68.868 -0.023 0.000 0.864 96 T HN 0.518 nan 8.240 nan 0.000 0.444 97 P HA -0.012 nan 4.420 nan 0.000 0.217 97 P C 1.253 178.539 177.300 -0.024 0.000 1.150 97 P CA 1.029 64.121 63.100 -0.014 0.000 0.832 97 P CB -0.000 31.695 31.700 -0.009 0.000 0.787 98 E N -0.218 119.962 120.200 -0.034 0.000 2.072 98 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 98 E C 2.155 178.732 176.600 -0.038 0.000 0.985 98 E CA 1.468 57.846 56.400 -0.037 0.000 0.801 98 E CB -1.276 28.397 29.700 -0.044 0.000 0.750 98 E HN 0.118 nan 8.360 nan 0.000 0.452 99 A N 0.235 123.028 122.820 -0.045 0.000 1.902 99 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 99 A C 2.351 179.908 177.584 -0.045 0.000 1.181 99 A CA 2.066 54.072 52.037 -0.053 0.000 0.623 99 A CB -1.007 17.951 19.000 -0.070 0.000 0.818 99 A HN 0.277 nan 8.150 nan 0.000 0.443 100 T N -0.007 114.526 114.554 -0.036 0.000 2.746 100 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 100 T C 1.896 176.586 174.700 -0.017 0.000 1.039 100 T CA 1.660 63.746 62.100 -0.024 0.000 1.142 100 T CB -0.212 68.649 68.868 -0.012 0.000 0.866 100 T HN 0.527 nan 8.240 nan 0.000 0.444 101 K N 0.896 121.286 120.400 -0.017 0.000 2.152 101 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 101 K C 2.249 178.839 176.600 -0.017 0.000 1.048 101 K CA 1.169 57.447 56.287 -0.015 0.000 0.933 101 K CB -0.066 32.424 32.500 -0.017 0.000 0.721 101 K HN 0.479 nan 8.250 nan 0.000 0.447 102 E N 0.149 120.336 120.200 -0.022 0.000 2.358 102 E HA -0.101 4.248 4.350 -0.001 0.000 0.195 102 E C 1.754 178.342 176.600 -0.020 0.000 1.010 102 E CA 1.075 57.462 56.400 -0.023 0.000 0.856 102 E CB 0.350 30.032 29.700 -0.029 0.000 0.795 102 E HN 0.258 nan 8.360 nan 0.000 0.504 103 V N -1.055 118.847 119.914 -0.019 0.000 3.570 103 V HA 0.174 4.294 4.120 -0.001 0.000 0.257 103 V C 1.068 177.159 176.094 -0.005 0.000 1.272 103 V CA -0.319 61.972 62.300 -0.015 0.000 1.079 103 V CB -0.443 31.367 31.823 -0.022 0.000 0.829 103 V HN 0.092 nan 8.190 nan 0.000 0.454 104 I N -0.564 120.004 120.570 -0.003 0.000 2.696 104 I HA 0.373 4.542 4.170 -0.001 0.000 0.284 104 I C 1.159 177.276 176.117 0.001 0.000 1.129 104 I CA 0.110 61.411 61.300 0.003 0.000 1.410 104 I CB 0.754 38.757 38.000 0.005 0.000 1.399 104 I HN 0.048 nan 8.210 nan 0.000 0.579 105 E N 3.311 123.513 120.200 0.003 0.000 2.166 105 E HA 0.176 4.526 4.350 -0.001 0.000 0.192 105 E C -0.132 176.468 176.600 0.001 0.000 0.967 105 E CA 0.458 56.859 56.400 0.001 0.000 0.840 105 E CB 0.356 30.057 29.700 0.002 0.000 0.795 105 E HN 0.585 nan 8.360 nan 0.000 0.470 106 R N 1.069 121.570 120.500 0.002 0.000 2.514 106 R HA 0.267 4.606 4.340 -0.001 0.000 0.296 106 R C -1.039 175.264 176.300 0.004 0.000 1.012 106 R CA -0.343 55.758 56.100 0.002 0.000 0.897 106 R CB 2.248 32.549 30.300 0.001 0.000 1.184 106 R HN -0.010 nan 8.270 nan 0.000 0.440 107 E N 1.565 121.768 120.200 0.004 0.000 2.366 107 E HA 0.364 4.713 4.350 -0.001 0.000 0.266 107 E C -0.668 175.936 176.600 0.007 0.000 1.051 107 E CA -0.227 56.177 56.400 0.006 0.000 0.884 107 E CB 1.094 30.796 29.700 0.005 0.000 1.006 107 E HN 0.681 nan 8.360 nan 0.000 0.417 108 A N 5.497 128.324 122.820 0.011 0.000 3.064 108 A HA 0.286 4.606 4.320 -0.001 0.000 0.339 108 A C -1.914 175.679 177.584 0.014 0.000 1.078 108 A CA -1.115 50.929 52.037 0.012 0.000 0.869 108 A CB 0.443 19.452 19.000 0.015 0.000 1.067 108 A HN 0.546 nan 8.150 nan 0.000 0.480 109 P HA -0.102 nan 4.420 nan 0.000 0.223 109 P C 1.580 178.887 177.300 0.011 0.000 1.151 109 P CA 1.603 64.710 63.100 0.011 0.000 0.787 109 P CB 0.146 31.851 31.700 0.008 0.000 0.788 110 G N 0.284 109.090 108.800 0.010 0.000 2.432 110 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 110 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 110 G C 1.593 176.500 174.900 0.012 0.000 1.135 110 G CA 0.627 45.732 45.100 0.008 0.000 0.767 110 G HN 0.206 nan 8.290 nan 0.000 0.550 111 M N 0.544 120.155 119.600 0.019 0.000 2.193 111 M HA 0.121 4.601 4.480 -0.001 0.000 0.265 111 M C 3.063 179.385 176.300 0.036 0.000 1.071 111 M CA 1.135 56.451 55.300 0.028 0.000 1.140 111 M CB -0.181 32.437 32.600 0.030 0.000 1.369 111 M HN 0.285 nan 8.290 nan 0.000 0.423 112 A N 0.675 123.514 122.820 0.032 0.000 1.933 112 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 112 A C 2.118 179.717 177.584 0.026 0.000 1.175 112 A CA 1.313 53.372 52.037 0.037 0.000 0.628 112 A CB -0.774 18.245 19.000 0.032 0.000 0.814 112 A HN 0.428 nan 8.150 nan 0.000 0.444 113 L N -0.137 121.092 121.223 0.010 0.000 2.017 113 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 113 L C 2.674 179.525 176.870 -0.032 0.000 1.073 113 L CA 2.289 57.124 54.840 -0.008 0.000 0.745 113 L CB -0.852 41.201 42.059 -0.010 0.000 0.894 113 L HN 0.336 nan 8.230 nan 0.000 0.432 114 A N -0.507 122.298 122.820 -0.025 0.000 1.883 114 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 114 A C 2.293 179.818 177.584 -0.099 0.000 1.186 114 A CA 2.458 54.461 52.037 -0.056 0.000 0.624 114 A CB -0.645 18.351 19.000 -0.008 0.000 0.822 114 A HN 0.579 nan 8.150 nan 0.000 0.444 115 M N -0.910 118.700 119.600 0.017 0.000 2.132 115 M HA -0.083 4.396 4.480 -0.001 0.000 0.263 115 M C 2.142 178.441 176.300 -0.001 0.000 1.065 115 M CA 1.296 56.665 55.300 0.115 0.000 1.122 115 M CB -0.490 32.228 32.600 0.198 0.000 1.365 115 M HN 0.369 nan 8.290 nan 0.000 0.411 116 L N -0.367 120.847 121.223 -0.016 0.000 2.056 116 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 116 L C 2.546 179.357 176.870 -0.098 0.000 1.078 116 L CA 1.214 56.040 54.840 -0.024 0.000 0.749 116 L CB -0.446 41.613 42.059 0.001 0.000 0.901 116 L HN 0.355 nan 8.230 nan 0.000 0.433 117 M N -0.870 118.638 119.600 -0.153 0.000 2.229 117 M HA -0.079 4.401 4.480 -0.001 0.000 0.264 117 M C 2.302 178.414 176.300 -0.313 0.000 1.063 117 M CA 1.597 56.789 55.300 -0.180 0.000 1.114 117 M CB -0.779 31.730 32.600 -0.150 0.000 1.387 117 M HN 0.347 nan 8.290 nan 0.000 0.420 118 G N -0.304 108.116 108.800 -0.633 0.000 2.418 118 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.217 118 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.217 118 G C 1.617 176.201 174.900 -0.526 0.000 1.158 118 G CA 1.025 45.385 45.100 -1.234 0.000 0.771 118 G HN 0.410 nan 8.290 nan 0.000 0.545 119 S N 0.403 115.985 115.700 -0.196 0.000 2.368 119 S HA 0.034 4.504 4.470 -0.001 0.000 0.224 119 S C 2.266 176.883 174.600 0.028 0.000 1.029 119 S CA 0.590 58.850 58.200 0.100 0.000 0.988 119 S CB -0.218 63.063 63.200 0.136 0.000 0.838 119 S HN 0.287 nan 8.310 nan 0.000 0.462 120 L N 1.517 122.721 121.223 -0.033 0.000 2.191 120 L HA -0.107 4.232 4.340 -0.001 0.000 0.212 120 L C 2.252 179.110 176.870 -0.021 0.000 1.103 120 L CA 0.894 55.719 54.840 -0.024 0.000 0.769 120 L CB -0.554 41.482 42.059 -0.037 0.000 0.908 120 L HN 0.308 nan 8.230 nan 0.000 0.438 121 N N -0.506 118.170 118.700 -0.040 0.000 2.223 121 N HA -0.144 4.596 4.740 -0.001 0.000 0.185 121 N C 1.614 177.137 175.510 0.021 0.000 1.016 121 N CA 0.918 53.956 53.050 -0.020 0.000 0.863 121 N CB 0.163 38.624 38.487 -0.043 0.000 0.983 121 N HN 0.033 nan 8.380 nan 0.000 0.429 122 V N -1.800 118.145 119.914 0.051 0.000 2.446 122 V HA 0.070 4.190 4.120 -0.001 0.000 0.244 122 V C 1.011 177.130 176.094 0.040 0.000 1.039 122 V CA 1.425 63.766 62.300 0.068 0.000 1.045 122 V CB -0.073 31.817 31.823 0.113 0.000 0.681 122 V HN 0.463 nan 8.190 nan 0.000 0.459 123 T N -1.879 112.694 114.554 0.031 0.000 2.977 123 T HA 0.301 4.651 4.350 -0.001 0.000 0.345 123 T C -2.632 172.069 174.700 0.003 0.000 1.562 123 T CA -0.745 61.364 62.100 0.014 0.000 1.090 123 T CB 1.992 70.869 68.868 0.015 0.000 1.383 123 T HN -0.038 nan 8.240 nan 0.000 0.484 124 P HA 0.076 nan 4.420 nan 0.000 0.225 124 P C 1.621 178.904 177.300 -0.028 0.000 1.148 124 P CA 0.693 63.783 63.100 -0.017 0.000 0.779 124 P CB -0.033 31.655 31.700 -0.020 0.000 0.780 125 L N -1.128 120.077 121.223 -0.029 0.000 2.549 125 L HA -0.009 4.331 4.340 -0.001 0.000 0.229 125 L C 2.499 179.348 176.870 -0.035 0.000 1.158 125 L CA 0.965 55.776 54.840 -0.049 0.000 0.842 125 L CB -1.256 40.778 42.059 -0.041 0.000 0.952 125 L HN 0.064 nan 8.230 nan 0.000 0.452 126 G N 1.132 109.928 108.800 -0.006 0.000 2.470 126 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.220 126 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.220 126 G C 1.559 176.467 174.900 0.013 0.000 1.121 126 G CA 0.725 45.836 45.100 0.018 0.000 0.766 126 G HN 0.559 nan 8.290 nan 0.000 0.553 127 M N -0.525 119.069 119.600 -0.010 0.000 2.659 127 M HA 0.351 4.831 4.480 -0.001 0.000 0.243 127 M C 1.393 177.693 176.300 -0.000 0.000 1.111 127 M CA 0.955 56.258 55.300 0.005 0.000 1.070 127 M CB -0.157 32.441 32.600 -0.003 0.000 1.525 127 M HN 0.048 nan 8.290 nan 0.000 0.517 128 L N 0.082 121.257 121.223 -0.081 0.000 2.591 128 L HA 0.230 4.570 4.340 -0.001 0.000 0.228 128 L C 1.018 177.960 176.870 0.120 0.000 1.133 128 L CA -0.342 54.382 54.840 -0.194 0.000 0.880 128 L CB -0.115 41.689 42.059 -0.425 0.000 1.033 128 L HN 0.297 nan 8.230 nan 0.000 0.450 129 S N 0.628 116.397 115.700 0.116 0.000 2.554 129 S HA 0.385 4.854 4.470 -0.001 0.000 0.278 129 S C 0.587 175.278 174.600 0.150 0.000 1.242 129 S CA -0.528 57.754 58.200 0.136 0.000 1.051 129 S CB 0.617 63.875 63.200 0.097 0.000 0.986 129 S HN 0.296 nan 8.310 nan 0.000 0.502 130 R N 3.006 123.584 120.500 0.129 0.000 2.776 130 R HA 0.266 4.606 4.340 -0.001 0.000 0.391 130 R C -2.534 173.799 176.300 0.055 0.000 1.116 130 R CA -1.311 54.842 56.100 0.089 0.000 1.056 130 R CB 0.603 30.937 30.300 0.057 0.000 1.369 130 R HN 0.489 nan 8.270 nan 0.000 0.590 131 P HA 0.093 nan 4.420 nan 0.000 0.275 131 P C -0.136 177.186 177.300 0.038 0.000 1.228 131 P CA -0.063 63.068 63.100 0.051 0.000 0.786 131 P CB 1.613 33.352 31.700 0.065 0.000 0.927 132 V N 2.723 122.655 119.914 0.030 0.000 2.581 132 V HA 0.361 4.481 4.120 -0.001 0.000 0.303 132 V C 0.188 176.300 176.094 0.030 0.000 1.041 132 V CA -0.264 62.050 62.300 0.024 0.000 0.907 132 V CB 1.893 33.723 31.823 0.012 0.000 0.994 132 V HN 0.728 nan 8.190 nan 0.000 0.442 133 C N 2.853 122.170 119.300 0.028 0.000 2.561 133 C HA 1.036 5.495 4.460 -0.001 0.000 0.319 133 C C 0.644 175.648 174.990 0.023 0.000 1.198 133 C CA -0.265 58.772 59.018 0.031 0.000 1.665 133 C CB 0.882 28.643 27.740 0.035 0.000 2.258 133 C HN 1.205 nan 8.230 nan 0.000 0.493 134 G N 1.146 109.961 108.800 0.024 0.000 2.495 134 G HA2 0.656 4.616 3.960 -0.001 0.000 0.294 134 G HA3 0.656 4.616 3.960 -0.001 0.000 0.294 134 G C -2.006 172.906 174.900 0.021 0.000 1.397 134 G CA -0.502 44.609 45.100 0.018 0.000 0.790 134 G HN 0.638 nan 8.290 nan 0.000 0.486 135 I N 0.162 120.741 120.570 0.015 0.000 2.509 135 I HA 0.655 4.825 4.170 -0.001 0.000 0.293 135 I C -0.010 176.117 176.117 0.015 0.000 1.020 135 I CA -0.790 60.519 61.300 0.016 0.000 1.088 135 I CB 2.389 40.394 38.000 0.008 0.000 1.267 135 I HN 0.419 nan 8.210 nan 0.000 0.430 136 R N 4.214 124.727 120.500 0.021 0.000 2.502 136 R HA 0.548 4.887 4.340 -0.001 0.000 0.298 136 R C 0.331 176.645 176.300 0.023 0.000 1.018 136 R CA 0.252 56.364 56.100 0.020 0.000 0.899 136 R CB 1.477 31.792 30.300 0.024 0.000 1.181 136 R HN 0.904 nan 8.270 nan 0.000 0.444 137 G N 3.880 112.690 108.800 0.015 0.000 2.622 137 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.307 137 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.307 137 G C 0.301 175.208 174.900 0.012 0.000 1.226 137 G CA 0.618 45.726 45.100 0.014 0.000 0.997 137 G HN 0.652 nan 8.290 nan 0.000 0.551 138 K N 1.006 121.415 120.400 0.015 0.000 2.444 138 K HA 0.219 4.539 4.320 -0.001 0.000 0.193 138 K C 0.373 176.984 176.600 0.019 0.000 1.024 138 K CA 0.802 57.095 56.287 0.010 0.000 1.077 138 K CB 0.239 32.744 32.500 0.009 0.000 0.833 138 K HN 0.366 nan 8.250 nan 0.000 0.517 139 T N 1.756 116.328 114.554 0.031 0.000 2.771 139 T HA 0.272 4.622 4.350 -0.001 0.000 0.281 139 T C -0.827 173.899 174.700 0.043 0.000 0.982 139 T CA -0.702 61.426 62.100 0.046 0.000 0.978 139 T CB 1.344 70.254 68.868 0.070 0.000 0.930 139 T HN -0.058 nan 8.240 nan 0.000 0.447 140 L N 5.144 126.394 121.223 0.046 0.000 2.276 140 L HA 0.592 4.932 4.340 -0.001 0.000 0.286 140 L C -0.930 175.979 176.870 0.065 0.000 1.061 140 L CA -0.370 54.496 54.840 0.044 0.000 0.807 140 L CB 0.166 42.246 42.059 0.035 0.000 1.177 140 L HN 0.601 nan 8.230 nan 0.000 0.429 141 I N 6.347 126.953 120.570 0.060 0.000 2.354 141 I HA 0.397 4.567 4.170 -0.001 0.000 0.292 141 I C -0.664 175.491 176.117 0.063 0.000 0.989 141 I CA -0.512 60.830 61.300 0.070 0.000 1.188 141 I CB 1.460 39.493 38.000 0.055 0.000 1.342 141 I HN 0.389 nan 8.210 nan 0.000 0.457 142 I N 5.469 126.087 120.570 0.080 0.000 2.418 142 I HA 0.304 4.474 4.170 -0.001 0.000 0.287 142 I C -0.508 175.658 176.117 0.082 0.000 1.008 142 I CA -0.698 60.650 61.300 0.080 0.000 1.104 142 I CB 1.507 39.565 38.000 0.096 0.000 1.264 142 I HN 0.490 nan 8.210 nan 0.000 0.438 143 N N 7.195 125.936 118.700 0.068 0.000 2.422 143 N HA 0.533 5.273 4.740 -0.001 0.000 0.264 143 N C -0.514 175.045 175.510 0.081 0.000 1.063 143 N CA -0.205 52.884 53.050 0.064 0.000 0.959 143 N CB 1.611 40.126 38.487 0.048 0.000 1.087 143 N HN 0.453 nan 8.380 nan 0.000 0.483 144 L N 2.859 124.134 121.223 0.086 0.000 2.322 144 L HA 0.616 4.956 4.340 -0.001 0.000 0.269 144 L C -2.082 174.835 176.870 0.078 0.000 1.012 144 L CA -2.170 52.727 54.840 0.094 0.000 0.815 144 L CB 1.740 43.863 42.059 0.108 0.000 1.295 144 L HN 0.221 nan 8.230 nan 0.000 0.438 145 P HA 0.041 nan 4.420 nan 0.000 0.271 145 P C 0.449 177.783 177.300 0.057 0.000 1.244 145 P CA -0.137 63.004 63.100 0.068 0.000 0.793 145 P CB 0.590 32.331 31.700 0.069 0.000 0.984 146 G N -0.163 108.668 108.800 0.051 0.000 2.464 146 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.217 146 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.217 146 G C 0.448 175.373 174.900 0.041 0.000 1.138 146 G CA 0.416 45.543 45.100 0.046 0.000 0.793 146 G HN 0.651 nan 8.290 nan 0.000 0.539 147 S N -0.411 115.312 115.700 0.037 0.000 2.580 147 S HA 0.272 4.742 4.470 -0.001 0.000 0.274 147 S C 1.205 175.818 174.600 0.022 0.000 1.329 147 S CA -0.077 58.141 58.200 0.029 0.000 1.036 147 S CB 2.143 65.359 63.200 0.026 0.000 0.919 147 S HN 0.293 nan 8.310 nan 0.000 0.515 148 K N 1.984 122.393 120.400 0.014 0.000 2.032 148 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 148 K C 2.142 178.738 176.600 -0.007 0.000 1.048 148 K CA 1.657 57.944 56.287 0.000 0.000 0.927 148 K CB -0.288 32.209 32.500 -0.005 0.000 0.712 148 K HN 0.756 nan 8.250 nan 0.000 0.441 149 K N -0.374 120.025 120.400 -0.001 0.000 2.026 149 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 149 K C 2.082 178.679 176.600 -0.005 0.000 1.048 149 K CA 1.744 58.028 56.287 -0.005 0.000 0.929 149 K CB -0.383 32.119 32.500 0.005 0.000 0.713 149 K HN 0.343 nan 8.250 nan 0.000 0.439 150 G N 0.359 109.168 108.800 0.014 0.000 2.402 150 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.216 150 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.216 150 G C 1.570 176.483 174.900 0.023 0.000 1.162 150 G CA 1.144 46.262 45.100 0.030 0.000 0.777 150 G HN 0.514 nan 8.290 nan 0.000 0.539 151 S N 0.052 115.766 115.700 0.024 0.000 2.383 151 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 151 S C 2.234 176.848 174.600 0.023 0.000 1.026 151 S CA 1.630 59.852 58.200 0.037 0.000 0.981 151 S CB -0.414 62.808 63.200 0.036 0.000 0.818 151 S HN 0.526 nan 8.310 nan 0.000 0.472 152 Q N 1.265 121.053 119.800 -0.020 0.000 2.046 152 Q HA -0.160 4.180 4.340 -0.001 0.000 0.200 152 Q C 2.106 178.061 176.000 -0.075 0.000 0.975 152 Q CA 1.655 57.437 55.803 -0.035 0.000 0.836 152 Q CB -0.232 28.473 28.738 -0.056 0.000 0.896 152 Q HN 0.753 nan 8.270 nan 0.000 0.428 153 E N -0.405 119.693 120.200 -0.170 0.000 2.077 153 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 153 E C 2.179 178.271 176.600 -0.847 0.000 0.989 153 E CA 1.377 57.498 56.400 -0.465 0.000 0.800 153 E CB -0.094 29.409 29.700 -0.329 0.000 0.746 153 E HN 0.443 nan 8.360 nan 0.000 0.452 154 C N 0.334 119.433 119.300 -0.336 0.000 2.440 154 C HA -0.097 4.363 4.460 -0.001 0.000 0.278 154 C C 2.393 177.377 174.990 -0.010 0.000 1.295 154 C CA 0.155 59.126 59.018 -0.078 0.000 1.738 154 C CB -0.952 26.872 27.740 0.140 0.000 1.987 154 C HN 0.433 nan 8.230 nan 0.000 0.492 155 F N 1.732 121.611 119.950 -0.119 0.000 2.134 155 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 155 F C 2.525 178.277 175.800 -0.079 0.000 1.097 155 F CA 1.843 59.808 58.000 -0.058 0.000 1.264 155 F CB -0.537 38.435 39.000 -0.048 0.000 1.001 155 F HN 0.282 nan 8.300 nan 0.000 0.479 156 Q N -0.344 119.430 119.800 -0.043 0.000 2.096 156 Q HA -0.210 4.130 4.340 -0.001 0.000 0.204 156 Q C 2.260 178.194 176.000 -0.110 0.000 0.982 156 Q CA 2.221 57.949 55.803 -0.126 0.000 0.850 156 Q CB -0.520 28.118 28.738 -0.166 0.000 0.901 156 Q HN 0.532 nan 8.270 nan 0.000 0.422 157 F N 0.439 120.380 119.950 -0.015 0.000 2.216 157 F HA -0.170 4.357 4.527 -0.001 0.000 0.300 157 F C 2.171 177.933 175.800 -0.063 0.000 1.085 157 F CA 0.652 58.637 58.000 -0.026 0.000 1.326 157 F CB -0.162 38.836 39.000 -0.002 0.000 1.027 157 F HN 0.173 nan 8.300 nan 0.000 0.497 158 I N -2.736 117.861 120.570 0.045 0.000 3.854 158 I HA 0.041 4.211 4.170 -0.001 0.000 0.312 158 I C 2.007 178.032 176.117 -0.154 0.000 1.273 158 I CA 0.148 61.425 61.300 -0.038 0.000 1.298 158 I CB -0.269 37.709 38.000 -0.037 0.000 1.071 158 I HN 0.037 nan 8.210 nan 0.000 0.428 159 L N 3.268 124.309 121.223 -0.303 0.000 2.051 159 L HA -0.071 4.269 4.340 -0.001 0.000 0.214 159 L C -0.530 176.250 176.870 -0.149 0.000 1.076 159 L CA 2.520 57.144 54.840 -0.360 0.000 0.758 159 L CB -1.751 40.060 42.059 -0.412 0.000 0.890 159 L HN 0.164 nan 8.230 nan 0.000 0.433 160 P HA -0.114 nan 4.420 nan 0.000 0.219 160 P C 1.068 178.360 177.300 -0.013 0.000 1.146 160 P CA 1.814 64.895 63.100 -0.031 0.000 0.808 160 P CB -0.158 31.536 31.700 -0.009 0.000 0.779 161 A N -1.784 121.028 122.820 -0.013 0.000 2.267 161 A HA 0.123 4.442 4.320 -0.001 0.000 0.213 161 A C 1.943 179.542 177.584 0.025 0.000 1.192 161 A CA 0.104 52.154 52.037 0.022 0.000 0.851 161 A CB -1.039 17.976 19.000 0.024 0.000 0.881 161 A HN 0.074 nan 8.150 nan 0.000 0.494 162 L N -0.087 121.125 121.223 -0.019 0.000 2.017 162 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 162 L C -0.496 176.389 176.870 0.023 0.000 1.073 162 L CA 1.562 56.393 54.840 -0.015 0.000 0.745 162 L CB -1.410 40.608 42.059 -0.069 0.000 0.894 162 L HN 0.209 nan 8.230 nan 0.000 0.432 163 P HA -0.194 nan 4.420 nan 0.000 0.215 163 P C 1.288 178.648 177.300 0.100 0.000 1.153 163 P CA 1.506 64.646 63.100 0.065 0.000 0.853 163 P CB -0.008 31.730 31.700 0.064 0.000 0.788 164 H N -0.245 118.830 119.070 0.009 0.000 2.395 164 H HA 0.062 4.618 4.556 -0.001 0.000 0.299 164 H C 1.833 177.168 175.328 0.012 0.000 1.070 164 H CA 1.573 57.628 56.048 0.012 0.000 1.356 164 H CB -0.775 28.991 29.762 0.007 0.000 1.401 164 H HN -0.070 nan 8.280 nan 0.000 0.524 165 A N 0.614 123.415 122.820 -0.031 0.000 1.883 165 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 165 A C 2.572 180.109 177.584 -0.079 0.000 1.186 165 A CA 1.769 53.759 52.037 -0.079 0.000 0.624 165 A CB -0.912 18.079 19.000 -0.015 0.000 0.822 165 A HN 0.481 nan 8.150 nan 0.000 0.444 166 I N -0.239 120.312 120.570 -0.031 0.000 2.226 166 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 166 I C 1.903 178.000 176.117 -0.033 0.000 1.100 166 I CA 1.476 62.767 61.300 -0.015 0.000 1.374 166 I CB -0.417 37.592 38.000 0.015 0.000 1.057 166 I HN 0.248 nan 8.210 nan 0.000 0.413 167 D N 0.785 121.160 120.400 -0.041 0.000 2.117 167 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 167 D C 2.295 178.541 176.300 -0.089 0.000 0.987 167 D CA 1.264 55.240 54.000 -0.040 0.000 0.829 167 D CB -0.259 40.546 40.800 0.010 0.000 0.961 167 D HN 0.286 nan 8.370 nan 0.000 0.460 168 L N 0.006 121.121 121.223 -0.180 0.000 2.191 168 L HA -0.091 4.249 4.340 -0.001 0.000 0.212 168 L C 2.116 178.934 176.870 -0.087 0.000 1.103 168 L CA 0.540 55.281 54.840 -0.166 0.000 0.769 168 L CB -0.116 41.797 42.059 -0.243 0.000 0.908 168 L HN 0.039 nan 8.230 nan 0.000 0.438 169 L N -1.375 119.808 121.223 -0.067 0.000 2.585 169 L HA 0.052 4.391 4.340 -0.001 0.000 0.226 169 L C 2.398 179.252 176.870 -0.026 0.000 1.113 169 L CA 0.034 54.851 54.840 -0.038 0.000 0.876 169 L CB -0.203 41.841 42.059 -0.025 0.000 1.072 169 L HN 0.127 nan 8.230 nan 0.000 0.468 170 R N 0.328 120.810 120.500 -0.030 0.000 2.127 170 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 170 R C 0.652 176.938 176.300 -0.023 0.000 1.134 170 R CA 1.222 57.307 56.100 -0.026 0.000 0.975 170 R CB -0.099 30.181 30.300 -0.034 0.000 0.865 170 R HN 0.292 nan 8.270 nan 0.000 0.447 171 D N -0.142 120.244 120.400 -0.023 0.000 2.342 171 D HA 0.147 4.786 4.640 -0.001 0.000 0.221 171 D C -0.121 176.170 176.300 -0.014 0.000 1.101 171 D CA 0.035 54.024 54.000 -0.019 0.000 0.837 171 D CB 0.343 41.132 40.800 -0.019 0.000 0.938 171 D HN 0.168 nan 8.370 nan 0.000 0.508 172 A N 0.791 123.603 122.820 -0.013 0.000 2.466 172 A HA 0.209 4.529 4.320 -0.001 0.000 0.238 172 A C 0.395 177.976 177.584 -0.005 0.000 1.074 172 A CA -0.073 51.959 52.037 -0.009 0.000 0.774 172 A CB 0.393 19.389 19.000 -0.007 0.000 1.015 172 A HN 0.042 nan 8.150 nan 0.000 0.498 173 I N 1.582 122.150 120.570 -0.004 0.000 2.472 173 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 173 I C 0.126 176.245 176.117 0.003 0.000 1.016 173 I CA -0.287 61.012 61.300 -0.001 0.000 1.348 173 I CB 1.251 39.248 38.000 -0.005 0.000 1.417 173 I HN 0.270 nan 8.210 nan 0.000 0.521 174 V N 7.781 127.700 119.914 0.008 0.000 2.372 174 V HA 0.134 4.253 4.120 -0.001 0.000 0.261 174 V C 1.477 177.577 176.094 0.010 0.000 1.055 174 V CA -0.464 61.845 62.300 0.014 0.000 0.930 174 V CB 0.285 32.121 31.823 0.021 0.000 1.031 174 V HN 0.721 nan 8.190 nan 0.000 0.479 175 K N 3.169 123.573 120.400 0.007 0.000 2.063 175 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 175 K C 1.880 178.479 176.600 -0.002 0.000 1.048 175 K CA 1.639 57.925 56.287 -0.002 0.000 0.928 175 K CB -0.197 32.301 32.500 -0.004 0.000 0.713 175 K HN 0.752 nan 8.250 nan 0.000 0.442 176 V N -0.690 119.233 119.914 0.015 0.000 2.759 176 V HA -0.103 4.017 4.120 -0.001 0.000 0.256 176 V C 1.685 177.811 176.094 0.053 0.000 1.080 176 V CA 1.300 63.619 62.300 0.031 0.000 1.101 176 V CB -0.285 31.565 31.823 0.044 0.000 0.698 176 V HN 0.084 nan 8.190 nan 0.000 0.477 177 K N 0.618 121.043 120.400 0.042 0.000 2.166 177 K HA 0.076 4.395 4.320 -0.001 0.000 0.201 177 K C 2.127 178.746 176.600 0.031 0.000 1.052 177 K CA 1.289 57.609 56.287 0.055 0.000 0.969 177 K CB -0.341 32.184 32.500 0.042 0.000 0.761 177 K HN 0.678 nan 8.250 nan 0.000 0.459 178 E N 1.477 121.678 120.200 0.002 0.000 2.153 178 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 178 E C 1.697 178.262 176.600 -0.058 0.000 0.988 178 E CA 1.222 57.611 56.400 -0.018 0.000 0.811 178 E CB 0.174 29.863 29.700 -0.019 0.000 0.746 178 E HN 0.080 nan 8.360 nan 0.000 0.466 179 V N -1.345 118.500 119.914 -0.115 0.000 2.867 179 V HA -0.122 3.998 4.120 -0.001 0.000 0.260 179 V C 1.113 176.950 176.094 -0.429 0.000 1.099 179 V CA 1.500 63.646 62.300 -0.257 0.000 1.122 179 V CB -0.506 31.123 31.823 -0.324 0.000 0.708 179 V HN 0.264 nan 8.190 nan 0.000 0.490 180 H N 0.332 119.403 119.070 0.002 0.000 2.481 180 H HA 0.562 5.118 4.556 0.000 0.000 0.273 180 H C -0.542 174.787 175.328 0.002 0.000 1.145 180 H CA 0.046 56.096 56.048 0.002 0.000 0.964 180 H CB 0.373 30.137 29.762 0.003 0.000 1.722 180 H HN 0.612 nan 8.280 nan 0.000 0.573 181 D N 0.000 120.422 120.400 0.036 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 181 D CA 0.000 54.017 54.000 0.029 0.000 0.868 181 D CB 0.000 40.816 40.800 0.026 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683