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 2wjj_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKSYEIALI GNPNVGKSTI FNALTGENVY IGNWPGVTVE KKEGEFEYNG DATA SEQUENCE EKFKVVDLPG VYSLTANSID EIIARDYIIN EKPDLVVNIV DATALERNLY DATA SEQUENCE LTLQLXEXGA NLLLALNKXD LAKSLGIEID VDKLEKILGV KVVPLSAAKK DATA SEQUENCE XGIEELKKAI SIAVKD 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.552 177.584 -0.053 0.000 1.274 0 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 0 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 3 S N 2.910 118.319 115.700 -0.485 0.000 2.549 3 S HA 0.781 5.251 4.470 -0.000 0.000 0.297 3 S C -0.723 173.465 174.600 -0.687 0.000 1.115 3 S CA -0.502 57.412 58.200 -0.477 0.000 1.059 3 S CB 0.788 63.832 63.200 -0.260 0.000 1.046 3 S HN 0.391 nan 8.310 nan 0.000 0.506 4 Y N -0.130 119.934 120.300 -0.393 0.000 2.562 4 Y HA 0.529 5.079 4.550 -0.000 0.000 0.343 4 Y C 0.384 176.200 175.900 -0.140 0.000 1.025 4 Y CA -0.940 56.984 58.100 -0.292 0.000 1.082 4 Y CB 1.708 39.903 38.460 -0.442 0.000 1.264 4 Y HN 0.643 nan 8.280 nan 0.000 0.478 5 E N 3.514 123.800 120.200 0.142 0.000 2.145 5 E HA 0.442 4.792 4.350 -0.000 0.000 0.270 5 E C -1.123 175.609 176.600 0.219 0.000 0.906 5 E CA -0.548 55.949 56.400 0.162 0.000 0.761 5 E CB 1.972 31.757 29.700 0.142 0.000 1.116 5 E HN 0.631 nan 8.360 nan 0.000 0.408 6 I N -0.803 119.913 120.570 0.244 0.000 2.740 6 I HA 0.834 5.004 4.170 -0.000 0.000 0.303 6 I C -1.005 175.254 176.117 0.236 0.000 1.044 6 I CA -0.927 60.520 61.300 0.245 0.000 1.064 6 I CB 2.178 40.338 38.000 0.268 0.000 1.249 6 I HN 0.390 nan 8.210 nan 0.000 0.433 7 A N 6.692 129.638 122.820 0.209 0.000 2.355 7 A HA 0.774 5.094 4.320 -0.000 0.000 0.317 7 A C -0.887 176.769 177.584 0.120 0.000 1.094 7 A CA -0.717 51.417 52.037 0.161 0.000 0.764 7 A CB 1.267 20.389 19.000 0.204 0.000 1.230 7 A HN 0.763 nan 8.150 nan 0.000 0.448 8 L N 3.093 124.374 121.223 0.096 0.000 2.282 8 L HA 0.647 4.987 4.340 -0.000 0.000 0.288 8 L C -0.429 176.461 176.870 0.033 0.000 1.033 8 L CA -0.263 54.624 54.840 0.080 0.000 0.807 8 L CB 1.180 43.309 42.059 0.116 0.000 1.209 8 L HN 0.694 nan 8.230 nan 0.000 0.423 9 I N 1.743 122.328 120.570 0.025 0.000 2.692 9 I HA 0.777 4.947 4.170 -0.000 0.000 0.293 9 I C -0.573 175.538 176.117 -0.009 0.000 1.200 9 I CA -0.097 61.203 61.300 -0.001 0.000 1.036 9 I CB 2.350 40.354 38.000 0.006 0.000 1.258 9 I HN 0.707 nan 8.210 nan 0.000 0.421 10 G N 4.529 113.306 108.800 -0.039 0.000 2.495 10 G HA2 0.228 4.188 3.960 -0.000 0.000 0.294 10 G HA3 0.228 4.188 3.960 -0.000 0.000 0.294 10 G C -1.722 173.105 174.900 -0.121 0.000 1.397 10 G CA -0.814 44.255 45.100 -0.050 0.000 0.790 10 G HN 0.510 nan 8.290 nan 0.000 0.486 11 N N 0.721 119.328 118.700 -0.154 0.000 2.340 11 N HA 0.333 5.073 4.740 -0.000 0.000 0.236 11 N C -2.413 172.917 175.510 -0.301 0.000 1.296 11 N CA -0.749 52.085 53.050 -0.360 0.000 0.896 11 N CB 0.060 38.383 38.487 -0.273 0.000 1.127 11 N HN 0.159 nan 8.380 nan 0.000 0.442 12 P HA 0.055 nan 4.420 nan 0.000 0.266 12 P C 0.084 177.327 177.300 -0.095 0.000 1.195 12 P CA 0.461 63.438 63.100 -0.206 0.000 0.768 12 P CB 0.202 31.792 31.700 -0.183 0.000 0.838 13 N N 0.795 119.463 118.700 -0.052 0.000 2.818 13 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 13 N C 0.257 175.760 175.510 -0.011 0.000 1.108 13 N CA 0.905 53.944 53.050 -0.018 0.000 0.745 13 N CB -1.397 37.094 38.487 0.006 0.000 1.104 13 N HN 0.166 nan 8.380 nan 0.000 0.557 14 V N -3.785 116.115 119.914 -0.022 0.000 3.660 14 V HA 0.654 4.774 4.120 -0.000 0.000 0.276 14 V C 1.568 177.659 176.094 -0.005 0.000 1.317 14 V CA 0.988 63.281 62.300 -0.011 0.000 1.097 14 V CB 0.410 32.223 31.823 -0.017 0.000 0.863 14 V HN 0.752 nan 8.190 nan 0.000 0.438 15 G N 1.003 109.800 108.800 -0.004 0.000 2.135 15 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.183 15 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.183 15 G C 0.620 175.528 174.900 0.013 0.000 1.004 15 G CA 0.395 45.497 45.100 0.003 0.000 0.677 15 G HN 0.562 nan 8.290 nan 0.000 0.512 16 K N 0.308 120.714 120.400 0.009 0.000 2.116 16 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 16 K C 2.613 179.253 176.600 0.066 0.000 1.052 16 K CA 1.663 57.966 56.287 0.027 0.000 0.952 16 K CB -0.221 32.278 32.500 -0.002 0.000 0.729 16 K HN 0.285 nan 8.250 nan 0.000 0.446 17 S N -0.237 115.487 115.700 0.039 0.000 2.355 17 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 17 S C 1.705 176.380 174.600 0.124 0.000 1.031 17 S CA 1.949 60.190 58.200 0.068 0.000 0.993 17 S CB -0.425 62.785 63.200 0.018 0.000 0.859 17 S HN 0.450 nan 8.310 nan 0.000 0.453 18 T N 2.593 117.187 114.554 0.067 0.000 2.684 18 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 18 T C 1.720 176.446 174.700 0.043 0.000 1.036 18 T CA 1.689 63.818 62.100 0.047 0.000 1.148 18 T CB -0.390 68.490 68.868 0.020 0.000 0.863 18 T HN 0.398 nan 8.240 nan 0.000 0.436 19 I N 0.040 120.637 120.570 0.047 0.000 2.252 19 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 19 I C 2.153 178.289 176.117 0.032 0.000 1.102 19 I CA 1.113 62.422 61.300 0.015 0.000 1.385 19 I CB -0.409 37.597 38.000 0.011 0.000 1.064 19 I HN 0.161 nan 8.210 nan 0.000 0.414 20 F N 2.423 122.357 119.950 -0.026 0.000 2.095 20 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 20 F C 2.124 177.920 175.800 -0.007 0.000 1.104 20 F CA 2.129 60.124 58.000 -0.007 0.000 1.232 20 F CB -0.603 38.399 39.000 0.003 0.000 0.987 20 F HN 0.095 nan 8.300 nan 0.000 0.475 21 N N 0.003 118.745 118.700 0.070 0.000 2.166 21 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 21 N C 1.861 177.300 175.510 -0.117 0.000 1.019 21 N CA 0.796 53.828 53.050 -0.031 0.000 0.856 21 N CB -0.348 38.183 38.487 0.074 0.000 0.993 21 N HN 0.387 nan 8.380 nan 0.000 0.426 22 A N 0.583 123.342 122.820 -0.101 0.000 2.119 22 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 22 A C 1.966 179.428 177.584 -0.204 0.000 1.153 22 A CA 0.754 52.718 52.037 -0.123 0.000 0.692 22 A CB -0.199 18.742 19.000 -0.099 0.000 0.799 22 A HN 0.158 nan 8.150 nan 0.000 0.458 23 L N -0.706 120.350 121.223 -0.279 0.000 2.185 23 L HA 0.065 4.405 4.340 -0.000 0.000 0.198 23 L C 1.874 178.575 176.870 -0.282 0.000 1.079 23 L CA 0.945 55.536 54.840 -0.415 0.000 0.780 23 L CB -0.703 41.087 42.059 -0.448 0.000 0.955 23 L HN 0.465 nan 8.230 nan 0.000 0.462 24 T N -1.953 112.423 114.554 -0.297 0.000 2.732 24 T HA 0.472 4.822 4.350 -0.000 0.000 0.287 24 T C 0.467 175.083 174.700 -0.140 0.000 0.993 24 T CA -0.177 61.808 62.100 -0.192 0.000 0.966 24 T CB 1.686 70.293 68.868 -0.436 0.000 1.047 24 T HN 0.212 nan 8.240 nan 0.000 0.527 25 G N -0.694 108.071 108.800 -0.059 0.000 3.414 25 G HA2 0.362 4.322 3.960 -0.000 0.000 0.196 25 G HA3 0.362 4.322 3.960 -0.000 0.000 0.196 25 G C 0.359 175.256 174.900 -0.005 0.000 1.486 25 G CA -0.517 44.567 45.100 -0.025 0.000 0.811 25 G HN 0.732 nan 8.290 nan 0.000 0.704 26 E N 0.858 121.069 120.200 0.018 0.000 2.474 26 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 26 E C -0.080 176.549 176.600 0.048 0.000 1.039 26 E CA -0.228 56.192 56.400 0.033 0.000 0.881 26 E CB 0.071 29.788 29.700 0.029 0.000 0.970 26 E HN 0.482 nan 8.360 nan 0.000 0.486 27 N N 1.861 120.588 118.700 0.047 0.000 2.807 27 N HA 0.123 4.863 4.740 -0.000 0.000 0.259 27 N C -0.475 175.088 175.510 0.088 0.000 1.149 27 N CA -0.049 53.039 53.050 0.062 0.000 1.042 27 N CB 0.917 39.436 38.487 0.053 0.000 1.367 27 N HN -0.134 nan 8.380 nan 0.000 0.516 28 V N -1.116 118.872 119.914 0.125 0.000 2.777 28 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 28 V C -1.413 174.811 176.094 0.217 0.000 1.112 28 V CA -1.193 61.223 62.300 0.192 0.000 0.917 28 V CB 1.377 33.337 31.823 0.229 0.000 1.018 28 V HN 0.395 nan 8.190 nan 0.000 0.426 29 Y N 5.048 125.396 120.300 0.080 0.000 2.342 29 Y HA 0.803 5.353 4.550 0.000 0.000 0.334 29 Y C -0.303 175.598 175.900 0.002 0.000 1.067 29 Y CA -1.608 56.508 58.100 0.026 0.000 1.128 29 Y CB 1.633 40.093 38.460 -0.001 0.000 1.200 29 Y HN 0.738 nan 8.280 nan 0.000 0.464 30 I N 6.886 127.076 120.570 -0.634 0.000 2.420 30 I HA 0.493 4.663 4.170 -0.000 0.000 0.282 30 I C 0.267 175.880 176.117 -0.840 0.000 1.019 30 I CA -0.338 60.624 61.300 -0.564 0.000 1.130 30 I CB 1.022 38.857 38.000 -0.276 0.000 1.262 30 I HN 0.804 nan 8.210 nan 0.000 0.454 31 G N 4.972 113.309 108.800 -0.772 0.000 3.257 31 G HA2 0.527 4.487 3.960 -0.000 0.000 0.205 31 G HA3 0.527 4.487 3.960 -0.000 0.000 0.205 31 G C -1.248 173.478 174.900 -0.290 0.000 1.234 31 G CA -0.698 44.100 45.100 -0.503 0.000 0.918 31 G HN 0.678 nan 8.290 nan 0.000 0.602 32 N N -2.100 116.490 118.700 -0.184 0.000 2.312 32 N HA 0.481 5.221 4.740 -0.000 0.000 0.296 32 N C -1.214 174.221 175.510 -0.125 0.000 1.193 32 N CA -0.957 52.023 53.050 -0.117 0.000 0.773 32 N CB 1.724 40.203 38.487 -0.012 0.000 1.435 32 N HN 0.529 nan 8.380 nan 0.000 0.484 33 W N 0.227 121.520 121.300 -0.012 0.000 2.148 33 W HA 0.251 4.911 4.660 -0.000 0.000 0.347 33 W C -1.968 174.562 176.519 0.019 0.000 1.288 33 W CA -0.953 56.398 57.345 0.011 0.000 1.252 33 W CB -0.076 29.386 29.460 0.003 0.000 1.156 33 W HN 0.387 nan 8.180 nan 0.000 0.580 34 P HA 0.022 nan 4.420 nan 0.000 0.264 34 P C 0.787 178.170 177.300 0.139 0.000 1.183 34 P CA 1.716 64.915 63.100 0.165 0.000 0.763 34 P CB 0.319 32.116 31.700 0.162 0.000 0.807 35 G N 1.136 109.992 108.800 0.093 0.000 2.196 35 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.268 35 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.268 35 G C 0.199 175.138 174.900 0.066 0.000 0.975 35 G CA 0.548 45.690 45.100 0.069 0.000 0.648 35 G HN 0.732 nan 8.290 nan 0.000 0.538 36 V N -4.105 115.862 119.914 0.087 0.000 3.156 36 V HA 0.925 5.045 4.120 -0.000 0.000 0.311 36 V C 1.017 177.156 176.094 0.075 0.000 1.208 36 V CA 0.562 62.906 62.300 0.074 0.000 1.063 36 V CB 1.512 33.380 31.823 0.075 0.000 1.098 36 V HN 0.883 nan 8.190 nan 0.000 0.452 37 T N -1.769 112.819 114.554 0.057 0.000 3.163 37 T HA 0.304 4.654 4.350 -0.000 0.000 0.252 37 T C 0.310 175.044 174.700 0.058 0.000 1.056 37 T CA 0.013 62.139 62.100 0.044 0.000 0.947 37 T CB -0.447 68.436 68.868 0.024 0.000 1.016 37 T HN 0.680 nan 8.240 nan 0.000 0.554 38 V N 2.241 122.217 119.914 0.104 0.000 2.555 38 V HA 0.223 4.343 4.120 -0.000 0.000 0.286 38 V C 0.649 176.866 176.094 0.204 0.000 1.044 38 V CA -0.825 61.560 62.300 0.143 0.000 1.026 38 V CB 0.887 32.799 31.823 0.150 0.000 0.981 38 V HN 0.553 nan 8.190 nan 0.000 0.480 39 E N 4.414 124.680 120.200 0.111 0.000 2.360 39 E HA 0.159 4.509 4.350 -0.000 0.000 0.269 39 E C -0.217 176.390 176.600 0.012 0.000 1.022 39 E CA -0.303 56.105 56.400 0.013 0.000 0.887 39 E CB 0.585 30.259 29.700 -0.044 0.000 0.990 39 E HN 0.566 nan 8.360 nan 0.000 0.426 40 K N 4.413 124.671 120.400 -0.236 0.000 2.425 40 K HA 0.229 4.549 4.320 -0.000 0.000 0.259 40 K C -1.054 175.322 176.600 -0.373 0.000 0.978 40 K CA -0.586 55.420 56.287 -0.469 0.000 0.883 40 K CB 0.813 32.676 32.500 -1.062 0.000 1.110 40 K HN 0.359 nan 8.250 nan 0.000 0.436 41 K N 3.323 123.516 120.400 -0.345 0.000 2.211 41 K HA 0.243 4.563 4.320 -0.000 0.000 0.275 41 K C -0.701 175.759 176.600 -0.234 0.000 1.024 41 K CA -0.433 55.621 56.287 -0.387 0.000 0.887 41 K CB 1.727 33.769 32.500 -0.763 0.000 1.084 41 K HN 0.563 nan 8.250 nan 0.000 0.463 42 E N 0.446 120.669 120.200 0.038 0.000 2.288 42 E HA 0.633 4.983 4.350 -0.000 0.000 0.268 42 E C -0.480 176.365 176.600 0.408 0.000 0.885 42 E CA -0.829 55.705 56.400 0.223 0.000 0.767 42 E CB 2.248 32.035 29.700 0.145 0.000 1.220 42 E HN 0.752 nan 8.360 nan 0.000 0.427 43 G N 1.216 110.230 108.800 0.356 0.000 2.489 43 G HA2 0.549 4.509 3.960 -0.000 0.000 0.305 43 G HA3 0.549 4.509 3.960 -0.000 0.000 0.305 43 G C -1.657 173.323 174.900 0.133 0.000 1.311 43 G CA -0.744 44.479 45.100 0.204 0.000 0.813 43 G HN 0.454 nan 8.290 nan 0.000 0.480 44 E N -1.651 118.602 120.200 0.088 0.000 2.409 44 E HA 0.677 5.027 4.350 -0.000 0.000 0.280 44 E C -1.286 175.409 176.600 0.158 0.000 1.079 44 E CA -0.997 55.454 56.400 0.085 0.000 0.840 44 E CB 1.377 31.092 29.700 0.025 0.000 1.309 44 E HN 1.150 nan 8.360 nan 0.000 0.447 45 F N -1.658 118.352 119.950 0.100 0.000 2.601 45 F HA 0.723 5.250 4.527 0.000 0.000 0.309 45 F C -0.434 175.493 175.800 0.212 0.000 1.089 45 F CA -1.090 56.968 58.000 0.096 0.000 0.940 45 F CB 1.882 40.897 39.000 0.025 0.000 1.273 45 F HN 0.478 nan 8.300 nan 0.000 0.450 46 E N 1.661 122.038 120.200 0.296 0.000 2.277 46 E HA 0.400 4.750 4.350 -0.000 0.000 0.274 46 E C -2.136 174.752 176.600 0.480 0.000 1.022 46 E CA -0.834 55.734 56.400 0.281 0.000 0.853 46 E CB 1.780 31.582 29.700 0.171 0.000 1.086 46 E HN 0.773 nan 8.360 nan 0.000 0.397 47 Y N 5.263 125.756 120.300 0.320 0.000 2.390 47 Y HA 0.174 4.724 4.550 -0.000 0.000 0.324 47 Y C -0.046 176.003 175.900 0.249 0.000 1.151 47 Y CA -0.416 57.850 58.100 0.278 0.000 1.053 47 Y CB 0.711 39.350 38.460 0.298 0.000 1.277 47 Y HN 0.952 nan 8.280 nan 0.000 0.432 48 N N 2.245 120.776 118.700 -0.283 0.000 1.243 48 N HA -0.238 4.502 4.740 -0.000 0.000 0.121 48 N C -0.026 175.502 175.510 0.031 0.000 0.850 48 N CA 1.391 54.365 53.050 -0.126 0.000 0.883 48 N CB -1.300 37.220 38.487 0.056 0.000 1.027 48 N HN 1.150 nan 8.380 nan 0.000 0.616 49 G N 1.244 110.092 108.800 0.078 0.000 4.198 49 G HA2 0.494 4.454 3.960 -0.000 0.000 0.282 49 G HA3 0.494 4.454 3.960 -0.000 0.000 0.282 49 G C -0.768 174.194 174.900 0.104 0.000 1.262 49 G CA 0.110 45.253 45.100 0.072 0.000 1.473 49 G HN 0.509 nan 8.290 nan 0.000 0.624 50 E N 0.035 120.333 120.200 0.164 0.000 2.372 50 E HA 0.295 4.645 4.350 -0.000 0.000 0.279 50 E C -0.980 175.677 176.600 0.095 0.000 0.946 50 E CA -0.824 55.655 56.400 0.131 0.000 0.769 50 E CB 2.476 32.322 29.700 0.243 0.000 1.230 50 E HN 0.044 nan 8.360 nan 0.000 0.442 51 K N 2.244 122.576 120.400 -0.113 0.000 2.185 51 K HA 0.454 4.774 4.320 -0.000 0.000 0.269 51 K C -1.395 174.986 176.600 -0.364 0.000 0.987 51 K CA -0.491 55.717 56.287 -0.131 0.000 0.865 51 K CB 0.641 33.074 32.500 -0.113 0.000 1.090 51 K HN 0.343 nan 8.250 nan 0.000 0.450 52 F N 3.217 122.949 119.950 -0.364 0.000 2.445 52 F HA 0.317 4.844 4.527 0.000 0.000 0.348 52 F C -0.036 175.563 175.800 -0.336 0.000 1.125 52 F CA -0.911 56.804 58.000 -0.475 0.000 0.983 52 F CB 1.506 39.779 39.000 -1.210 0.000 1.198 52 F HN 0.246 nan 8.300 nan 0.000 0.436 53 K N 2.361 122.766 120.400 0.008 0.000 2.234 53 K HA 0.602 4.922 4.320 -0.000 0.000 0.282 53 K C -0.943 175.756 176.600 0.165 0.000 1.039 53 K CA -0.244 56.087 56.287 0.074 0.000 0.928 53 K CB 1.210 33.750 32.500 0.067 0.000 1.039 53 K HN 0.348 nan 8.250 nan 0.000 0.470 54 V N 4.261 124.300 119.914 0.207 0.000 2.407 54 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 54 V C -0.658 175.627 176.094 0.319 0.000 1.018 54 V CA -1.039 61.432 62.300 0.285 0.000 0.842 54 V CB 1.603 33.616 31.823 0.317 0.000 0.996 54 V HN 0.402 nan 8.190 nan 0.000 0.426 55 V N 3.302 123.347 119.914 0.218 0.000 2.427 55 V HA 0.373 4.493 4.120 -0.000 0.000 0.286 55 V C -0.225 175.893 176.094 0.041 0.000 1.034 55 V CA -0.509 61.844 62.300 0.088 0.000 0.893 55 V CB 1.908 33.694 31.823 -0.062 0.000 0.982 55 V HN 0.939 nan 8.190 nan 0.000 0.452 56 D N 4.284 124.640 120.400 -0.074 0.000 2.313 56 D HA 0.448 5.088 4.640 -0.000 0.000 0.239 56 D C -0.308 175.966 176.300 -0.044 0.000 1.142 56 D CA -0.098 53.822 54.000 -0.133 0.000 0.847 56 D CB 0.692 41.223 40.800 -0.449 0.000 1.082 56 D HN 0.401 nan 8.370 nan 0.000 0.480 57 L N 4.442 125.650 121.223 -0.024 0.000 2.399 57 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 57 L C -1.860 174.998 176.870 -0.020 0.000 1.089 57 L CA -2.189 52.654 54.840 0.005 0.000 0.802 57 L CB 0.826 42.839 42.059 -0.076 0.000 1.180 57 L HN 0.317 nan 8.230 nan 0.000 0.454 58 P HA 0.014 nan 4.420 nan 0.000 0.266 58 P C -0.130 177.112 177.300 -0.096 0.000 1.195 58 P CA -0.130 62.925 63.100 -0.074 0.000 0.768 58 P CB 0.421 32.040 31.700 -0.135 0.000 0.838 59 G N 2.146 110.883 108.800 -0.104 0.000 2.340 59 G HA2 0.428 4.388 3.960 -0.000 0.000 0.245 59 G HA3 0.428 4.388 3.960 -0.000 0.000 0.245 59 G C -0.318 174.463 174.900 -0.199 0.000 1.294 59 G CA -0.076 44.931 45.100 -0.155 0.000 0.896 59 G HN 0.482 nan 8.290 nan 0.000 0.522 60 V N 0.377 120.148 119.914 -0.237 0.000 3.087 60 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 60 V C -0.259 175.679 176.094 -0.260 0.000 1.187 60 V CA -1.187 60.989 62.300 -0.206 0.000 0.999 60 V CB 1.441 33.216 31.823 -0.080 0.000 1.049 60 V HN 0.606 nan 8.190 nan 0.000 0.431 61 Y N 1.281 121.579 120.300 -0.004 0.000 2.478 61 Y HA 0.635 5.185 4.550 -0.000 0.000 0.261 61 Y C 1.319 177.248 175.900 0.048 0.000 1.127 61 Y CA 0.822 58.920 58.100 -0.002 0.000 1.288 61 Y CB 0.881 39.307 38.460 -0.057 0.000 1.084 61 Y HN 0.852 nan 8.280 nan 0.000 0.530 62 S N -0.752 115.062 115.700 0.192 0.000 2.552 62 S HA 0.455 4.925 4.470 -0.000 0.000 0.272 62 S C -1.326 173.351 174.600 0.128 0.000 1.150 62 S CA -0.678 57.653 58.200 0.219 0.000 0.849 62 S CB 0.533 63.842 63.200 0.182 0.000 1.113 62 S HN 0.074 nan 8.310 nan 0.000 0.458 63 L N 3.722 125.018 121.223 0.122 0.000 2.959 63 L HA 0.316 4.656 4.340 -0.000 0.000 0.236 63 L C 0.442 177.346 176.870 0.056 0.000 1.296 63 L CA -0.150 54.727 54.840 0.063 0.000 1.047 63 L CB 0.029 42.115 42.059 0.045 0.000 1.395 63 L HN 0.645 nan 8.230 nan 0.000 0.492 64 T N -0.312 114.279 114.554 0.062 0.000 3.204 64 T HA 0.413 4.763 4.350 -0.000 0.000 0.312 64 T C 0.728 175.440 174.700 0.021 0.000 1.254 64 T CA 0.062 62.189 62.100 0.046 0.000 0.913 64 T CB 0.948 69.848 68.868 0.054 0.000 2.143 64 T HN 0.328 nan 8.240 nan 0.000 0.569 65 A N 0.764 123.593 122.820 0.014 0.000 2.992 65 A HA 0.356 4.676 4.320 -0.000 0.000 0.263 65 A C 0.739 178.324 177.584 0.000 0.000 0.928 65 A CA -0.503 51.534 52.037 0.000 0.000 1.061 65 A CB -0.330 18.669 19.000 -0.002 0.000 1.173 65 A HN 0.505 nan 8.150 nan 0.000 0.482 66 N N 0.937 119.641 118.700 0.006 0.000 2.463 66 N HA 0.014 4.754 4.740 -0.000 0.000 0.181 66 N C 0.548 176.057 175.510 -0.001 0.000 1.078 66 N CA 1.139 54.192 53.050 0.004 0.000 0.902 66 N CB 0.395 38.888 38.487 0.009 0.000 0.970 66 N HN 0.699 nan 8.380 nan 0.000 0.451 67 S N -1.234 114.461 115.700 -0.008 0.000 2.596 67 S HA 0.353 4.823 4.470 -0.000 0.000 0.270 67 S C 0.623 175.202 174.600 -0.034 0.000 1.155 67 S CA -0.788 57.402 58.200 -0.016 0.000 0.827 67 S CB 1.073 64.267 63.200 -0.010 0.000 1.130 67 S HN -0.143 nan 8.310 nan 0.000 0.467 68 I N 1.379 121.924 120.570 -0.040 0.000 2.361 68 I HA -0.057 4.113 4.170 -0.000 0.000 0.251 68 I C 1.445 177.495 176.117 -0.111 0.000 1.133 68 I CA 1.780 63.043 61.300 -0.063 0.000 1.413 68 I CB -0.603 37.369 38.000 -0.048 0.000 1.073 68 I HN 0.765 nan 8.210 nan 0.000 0.424 69 D N 0.612 120.948 120.400 -0.105 0.000 2.117 69 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 69 D C 2.104 178.315 176.300 -0.150 0.000 0.987 69 D CA 1.493 55.403 54.000 -0.150 0.000 0.829 69 D CB -0.275 40.462 40.800 -0.105 0.000 0.961 69 D HN 0.517 nan 8.370 nan 0.000 0.460 70 E N 0.186 120.333 120.200 -0.089 0.000 2.110 70 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 70 E C 2.358 178.911 176.600 -0.078 0.000 0.988 70 E CA 0.458 56.820 56.400 -0.064 0.000 0.804 70 E CB -0.031 29.657 29.700 -0.020 0.000 0.745 70 E HN 0.325 nan 8.360 nan 0.000 0.458 71 I N 1.093 121.612 120.570 -0.085 0.000 2.142 71 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 71 I C 2.439 178.476 176.117 -0.134 0.000 1.078 71 I CA 1.100 62.350 61.300 -0.083 0.000 1.343 71 I CB -0.238 37.722 38.000 -0.066 0.000 1.046 71 I HN 0.078 nan 8.210 nan 0.000 0.405 72 I N 0.787 121.218 120.570 -0.232 0.000 2.194 72 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 72 I C 2.712 178.608 176.117 -0.369 0.000 1.093 72 I CA 1.572 62.623 61.300 -0.415 0.000 1.355 72 I CB -0.444 37.102 38.000 -0.757 0.000 1.046 72 I HN 0.228 nan 8.210 nan 0.000 0.413 73 A N 0.416 123.076 122.820 -0.266 0.000 1.874 73 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 73 A C 2.429 180.004 177.584 -0.014 0.000 1.189 73 A CA 1.307 53.257 52.037 -0.145 0.000 0.615 73 A CB -0.532 18.396 19.000 -0.121 0.000 0.830 73 A HN 0.321 nan 8.150 nan 0.000 0.443 74 R N -0.200 120.284 120.500 -0.027 0.000 2.096 74 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 74 R C 1.801 178.111 176.300 0.017 0.000 1.127 74 R CA 1.975 58.079 56.100 0.006 0.000 0.968 74 R CB -0.373 29.924 30.300 -0.004 0.000 0.861 74 R HN 0.560 nan 8.270 nan 0.000 0.440 75 D N -0.880 119.519 120.400 -0.001 0.000 2.144 75 D HA -0.214 4.426 4.640 -0.000 0.000 0.200 75 D C 1.719 178.042 176.300 0.039 0.000 0.978 75 D CA 1.067 55.072 54.000 0.007 0.000 0.833 75 D CB -0.117 40.678 40.800 -0.008 0.000 0.961 75 D HN 0.346 nan 8.370 nan 0.000 0.470 76 Y N 0.520 120.799 120.300 -0.036 0.000 2.109 76 Y HA -0.143 4.407 4.550 0.000 0.000 0.285 76 Y C 2.063 177.990 175.900 0.044 0.000 1.131 76 Y CA 1.377 59.497 58.100 0.033 0.000 1.121 76 Y CB -0.178 38.318 38.460 0.059 0.000 0.987 76 Y HN -0.035 nan 8.280 nan 0.000 0.495 77 I N 0.531 121.261 120.570 0.267 0.000 2.113 77 I HA -0.359 3.811 4.170 -0.000 0.000 0.242 77 I C 2.453 178.594 176.117 0.039 0.000 1.064 77 I CA 1.899 63.303 61.300 0.175 0.000 1.320 77 I CB -1.360 36.716 38.000 0.127 0.000 1.028 77 I HN 0.371 nan 8.210 nan 0.000 0.406 78 I N 0.219 120.800 120.570 0.019 0.000 2.406 78 I HA -0.215 3.955 4.170 -0.000 0.000 0.249 78 I C 1.650 177.747 176.117 -0.033 0.000 1.122 78 I CA 1.283 62.581 61.300 -0.003 0.000 1.431 78 I CB -0.212 37.790 38.000 0.004 0.000 1.087 78 I HN 0.279 nan 8.210 nan 0.000 0.424 79 N N -0.524 118.143 118.700 -0.056 0.000 2.322 79 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 79 N C 1.384 176.822 175.510 -0.119 0.000 1.088 79 N CA 0.100 53.111 53.050 -0.065 0.000 0.885 79 N CB 0.404 38.868 38.487 -0.039 0.000 1.013 79 N HN 0.067 nan 8.380 nan 0.000 0.472 80 E N 1.092 121.150 120.200 -0.236 0.000 2.452 80 E HA 0.169 4.519 4.350 -0.000 0.000 0.197 80 E C -0.684 175.751 176.600 -0.275 0.000 1.022 80 E CA 0.090 56.271 56.400 -0.366 0.000 0.890 80 E CB 0.235 29.404 29.700 -0.885 0.000 0.918 80 E HN -0.041 nan 8.360 nan 0.000 0.496 81 K N 0.998 121.295 120.400 -0.172 0.000 4.405 81 K HA -0.153 4.167 4.320 -0.000 0.000 0.287 81 K C -2.553 174.032 176.600 -0.025 0.000 0.905 81 K CA 0.335 56.582 56.287 -0.066 0.000 0.867 81 K CB -0.977 31.497 32.500 -0.043 0.000 1.652 81 K HN 0.212 nan 8.250 nan 0.000 0.435 82 P HA 0.052 nan 4.420 nan 0.000 0.275 82 P C 0.276 177.643 177.300 0.112 0.000 1.228 82 P CA -0.422 62.751 63.100 0.121 0.000 0.786 82 P CB 0.683 32.527 31.700 0.240 0.000 0.927 83 D N 0.369 120.850 120.400 0.135 0.000 2.178 83 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 83 D C 0.511 176.882 176.300 0.118 0.000 0.980 83 D CA 1.598 55.681 54.000 0.139 0.000 0.842 83 D CB 0.104 41.034 40.800 0.218 0.000 0.948 83 D HN 0.139 nan 8.370 nan 0.000 0.472 84 L N -0.194 121.109 121.223 0.134 0.000 2.472 84 L HA 0.309 4.649 4.340 -0.000 0.000 0.260 84 L C -1.569 175.378 176.870 0.127 0.000 0.963 84 L CA -0.734 54.173 54.840 0.112 0.000 0.829 84 L CB 2.520 44.641 42.059 0.104 0.000 1.348 84 L HN -0.359 nan 8.230 nan 0.000 0.408 85 V N 5.080 125.054 119.914 0.101 0.000 2.347 85 V HA 0.436 4.556 4.120 -0.000 0.000 0.280 85 V C -0.373 175.764 176.094 0.073 0.000 1.021 85 V CA -0.673 61.687 62.300 0.100 0.000 0.847 85 V CB 1.621 33.499 31.823 0.091 0.000 0.990 85 V HN 0.509 nan 8.190 nan 0.000 0.444 86 V N 4.856 124.815 119.914 0.075 0.000 2.339 86 V HA 0.238 4.358 4.120 -0.000 0.000 0.261 86 V C 0.410 176.528 176.094 0.040 0.000 1.058 86 V CA -0.464 61.866 62.300 0.050 0.000 0.897 86 V CB 0.931 32.784 31.823 0.051 0.000 1.052 86 V HN 0.873 nan 8.190 nan 0.000 0.480 87 N N 5.713 124.430 118.700 0.029 0.000 2.415 87 N HA 0.287 5.027 4.740 -0.000 0.000 0.246 87 N C -0.458 175.060 175.510 0.014 0.000 1.078 87 N CA -0.179 52.885 53.050 0.022 0.000 0.942 87 N CB 0.400 38.900 38.487 0.023 0.000 1.140 87 N HN 0.606 nan 8.380 nan 0.000 0.501 88 I N 2.977 123.554 120.570 0.011 0.000 2.416 88 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 88 I C -0.211 175.908 176.117 0.003 0.000 1.051 88 I CA -0.585 60.717 61.300 0.005 0.000 1.375 88 I CB 0.936 38.939 38.000 0.005 0.000 1.407 88 I HN 0.109 nan 8.210 nan 0.000 0.516 89 V N 5.253 125.171 119.914 0.006 0.000 2.638 89 V HA 0.210 4.330 4.120 -0.000 0.000 0.306 89 V C -0.471 175.630 176.094 0.012 0.000 1.052 89 V CA -0.700 61.608 62.300 0.013 0.000 0.885 89 V CB 2.232 34.066 31.823 0.018 0.000 0.999 89 V HN 0.637 nan 8.190 nan 0.000 0.424 90 D N 3.562 123.974 120.400 0.019 0.000 2.325 90 D HA 0.384 5.024 4.640 -0.000 0.000 0.251 90 D C 0.976 177.288 176.300 0.019 0.000 1.196 90 D CA 0.281 54.292 54.000 0.018 0.000 0.866 90 D CB 2.006 42.821 40.800 0.025 0.000 1.101 90 D HN 0.613 nan 8.370 nan 0.000 0.476 91 A N 3.066 125.894 122.820 0.013 0.000 2.019 91 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 91 A C 1.941 179.533 177.584 0.014 0.000 1.164 91 A CA 2.019 54.063 52.037 0.012 0.000 0.644 91 A CB -0.706 18.297 19.000 0.006 0.000 0.805 91 A HN 0.680 nan 8.150 nan 0.000 0.449 92 T N -4.057 110.506 114.554 0.015 0.000 3.113 92 T HA 0.436 4.786 4.350 -0.000 0.000 0.256 92 T C 0.742 175.454 174.700 0.020 0.000 1.131 92 T CA 0.935 63.044 62.100 0.015 0.000 1.074 92 T CB 0.037 68.913 68.868 0.013 0.000 0.944 92 T HN 0.832 nan 8.240 nan 0.000 0.516 93 A N 0.259 123.095 122.820 0.027 0.000 2.992 93 A HA 0.629 4.949 4.320 -0.000 0.000 0.263 93 A C 1.287 178.896 177.584 0.041 0.000 0.928 93 A CA -0.525 51.532 52.037 0.034 0.000 1.061 93 A CB -0.401 18.625 19.000 0.044 0.000 1.173 93 A HN 0.393 nan 8.150 nan 0.000 0.482 94 L N -0.272 120.971 121.223 0.034 0.000 2.013 94 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 94 L C 2.689 179.588 176.870 0.048 0.000 1.073 94 L CA 2.291 57.153 54.840 0.037 0.000 0.753 94 L CB -0.069 42.006 42.059 0.027 0.000 0.890 94 L HN 0.848 nan 8.230 nan 0.000 0.432 95 E N 0.226 120.452 120.200 0.044 0.000 2.049 95 E HA -0.336 4.014 4.350 -0.000 0.000 0.198 95 E C 2.346 178.994 176.600 0.080 0.000 1.007 95 E CA 1.822 58.254 56.400 0.053 0.000 0.809 95 E CB -0.173 29.551 29.700 0.040 0.000 0.749 95 E HN 0.343 nan 8.360 nan 0.000 0.450 96 R N 0.092 120.634 120.500 0.071 0.000 2.075 96 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 96 R C 1.946 178.332 176.300 0.143 0.000 1.126 96 R CA 1.821 57.973 56.100 0.086 0.000 0.963 96 R CB -0.194 30.139 30.300 0.055 0.000 0.858 96 R HN 0.190 nan 8.270 nan 0.000 0.435 97 N N 0.254 119.026 118.700 0.121 0.000 2.223 97 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 97 N C 1.503 177.086 175.510 0.122 0.000 1.016 97 N CA 0.957 54.078 53.050 0.119 0.000 0.863 97 N CB 0.008 38.540 38.487 0.075 0.000 0.983 97 N HN 0.215 nan 8.380 nan 0.000 0.429 98 L N -0.967 120.324 121.223 0.113 0.000 2.395 98 L HA -0.062 4.278 4.340 -0.000 0.000 0.218 98 L C 1.737 178.670 176.870 0.105 0.000 1.130 98 L CA 0.375 55.266 54.840 0.086 0.000 0.826 98 L CB -0.320 41.773 42.059 0.057 0.000 0.941 98 L HN 0.236 nan 8.230 nan 0.000 0.451 99 Y N 0.889 121.211 120.300 0.037 0.000 2.114 99 Y HA -0.360 4.190 4.550 -0.000 0.000 0.282 99 Y C 2.395 178.317 175.900 0.037 0.000 1.165 99 Y CA 2.083 60.205 58.100 0.037 0.000 1.148 99 Y CB -0.112 38.375 38.460 0.046 0.000 0.972 99 Y HN 0.105 nan 8.280 nan 0.000 0.504 100 L N -0.016 121.367 121.223 0.267 0.000 2.017 100 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 100 L C 2.708 179.606 176.870 0.048 0.000 1.073 100 L CA 2.680 57.614 54.840 0.155 0.000 0.745 100 L CB -1.451 40.691 42.059 0.139 0.000 0.894 100 L HN 0.514 nan 8.230 nan 0.000 0.432 101 T N -1.997 112.582 114.554 0.043 0.000 2.759 101 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 101 T C 1.981 176.673 174.700 -0.014 0.000 1.042 101 T CA 1.829 63.939 62.100 0.017 0.000 1.140 101 T CB -0.631 68.249 68.868 0.021 0.000 0.864 101 T HN 0.408 nan 8.240 nan 0.000 0.455 102 L N 0.207 121.401 121.223 -0.049 0.000 2.056 102 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 102 L C 3.215 180.030 176.870 -0.092 0.000 1.078 102 L CA 1.513 56.303 54.840 -0.083 0.000 0.749 102 L CB -0.734 41.244 42.059 -0.135 0.000 0.901 102 L HN 0.384 nan 8.230 nan 0.000 0.433 103 Q N 0.072 119.803 119.800 -0.115 0.000 2.096 103 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 103 Q C 1.173 177.155 176.000 -0.030 0.000 0.982 103 Q CA 0.897 56.653 55.803 -0.079 0.000 0.850 103 Q CB -0.099 28.605 28.738 -0.057 0.000 0.901 103 Q HN 0.411 nan 8.270 nan 0.000 0.422 109 A N 0.456 123.288 122.820 0.021 0.000 2.371 109 A HA 0.616 4.936 4.320 -0.000 0.000 0.257 109 A C 0.198 177.801 177.584 0.031 0.000 1.089 109 A CA -0.320 51.736 52.037 0.032 0.000 0.794 109 A CB 0.421 19.446 19.000 0.041 0.000 1.029 109 A HN 0.250 nan 8.150 nan 0.000 0.488 110 N N 0.836 119.559 118.700 0.039 0.000 2.405 110 N HA 0.341 5.080 4.740 -0.000 0.000 0.260 110 N C -1.140 174.395 175.510 0.041 0.000 1.152 110 N CA 0.121 53.193 53.050 0.038 0.000 0.948 110 N CB 0.014 38.528 38.487 0.045 0.000 1.111 110 N HN 0.480 nan 8.380 nan 0.000 0.485 111 L N 3.841 125.082 121.223 0.031 0.000 2.346 111 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 111 L C -1.190 175.692 176.870 0.021 0.000 1.007 111 L CA -0.713 54.144 54.840 0.029 0.000 0.818 111 L CB 1.635 43.708 42.059 0.022 0.000 1.284 111 L HN 0.503 nan 8.230 nan 0.000 0.424 112 L N 5.152 126.387 121.223 0.021 0.000 2.410 112 L HA 0.515 4.855 4.340 -0.000 0.000 0.270 112 L C -1.503 175.371 176.870 0.007 0.000 0.983 112 L CA -0.700 54.146 54.840 0.009 0.000 0.822 112 L CB 1.953 44.014 42.059 0.003 0.000 1.285 112 L HN 0.592 nan 8.230 nan 0.000 0.409 113 L N 4.750 125.974 121.223 0.002 0.000 2.262 113 L HA 0.561 4.900 4.340 -0.000 0.000 0.288 113 L C 0.077 176.943 176.870 -0.007 0.000 1.035 113 L CA -0.282 54.559 54.840 0.002 0.000 0.820 113 L CB 1.406 43.467 42.059 0.004 0.000 1.204 113 L HN 0.776 nan 8.230 nan 0.000 0.424 114 A N 6.694 129.509 122.820 -0.007 0.000 2.294 114 A HA 0.353 4.673 4.320 -0.000 0.000 0.316 114 A C -0.409 177.169 177.584 -0.010 0.000 1.359 114 A CA -0.435 51.593 52.037 -0.016 0.000 0.956 114 A CB 0.293 19.280 19.000 -0.021 0.000 1.155 114 A HN 0.748 nan 8.150 nan 0.000 0.544 115 L N 3.535 124.752 121.223 -0.011 0.000 2.356 115 L HA 0.165 4.505 4.340 -0.000 0.000 0.282 115 L C 0.110 176.975 176.870 -0.008 0.000 1.132 115 L CA -0.348 54.489 54.840 -0.005 0.000 0.923 115 L CB -0.132 41.925 42.059 -0.004 0.000 1.278 115 L HN 0.846 nan 8.230 nan 0.000 0.436 116 N N 4.420 123.116 118.700 -0.006 0.000 2.458 116 N HA 0.364 5.104 4.740 -0.000 0.000 0.271 116 N C -0.669 174.839 175.510 -0.004 0.000 1.210 116 N CA -0.157 52.888 53.050 -0.008 0.000 0.978 116 N CB 0.830 39.313 38.487 -0.007 0.000 1.206 116 N HN 0.405 nan 8.380 nan 0.000 0.536 120 L N 1.195 122.417 121.223 -0.000 0.000 2.056 120 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 120 L C 2.669 179.540 176.870 0.002 0.000 1.078 120 L CA 1.898 56.739 54.840 0.001 0.000 0.749 120 L CB -0.336 41.725 42.059 0.003 0.000 0.901 120 L HN 0.248 nan 8.230 nan 0.000 0.433 121 A N 0.055 122.877 122.820 0.002 0.000 1.908 121 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 121 A C 2.192 179.777 177.584 0.002 0.000 1.181 121 A CA 2.133 54.172 52.037 0.003 0.000 0.627 121 A CB -0.466 18.535 19.000 0.003 0.000 0.818 121 A HN 0.296 nan 8.150 nan 0.000 0.445 122 K N 0.329 120.730 120.400 0.001 0.000 1.977 122 K HA -0.133 4.187 4.320 -0.000 0.000 0.218 122 K C 2.205 178.806 176.600 0.000 0.000 1.051 122 K CA 2.158 58.445 56.287 -0.000 0.000 0.953 122 K CB -0.751 31.748 32.500 -0.001 0.000 0.727 122 K HN 0.369 nan 8.250 nan 0.000 0.445 123 S N 0.235 115.935 115.700 0.000 0.000 2.407 123 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 123 S C 1.541 176.141 174.600 0.001 0.000 1.036 123 S CA 1.560 59.760 58.200 0.000 0.000 1.013 123 S CB -0.265 62.935 63.200 0.000 0.000 0.820 123 S HN 0.284 nan 8.310 nan 0.000 0.476 124 L N 0.036 121.260 121.223 0.002 0.000 2.640 124 L HA 0.287 4.627 4.340 -0.000 0.000 0.230 124 L C 1.566 178.437 176.870 0.002 0.000 1.123 124 L CA 0.269 55.110 54.840 0.002 0.000 0.900 124 L CB -0.270 41.791 42.059 0.003 0.000 1.146 124 L HN 0.456 nan 8.230 nan 0.000 0.484 125 G N 1.312 110.113 108.800 0.002 0.000 2.153 125 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 125 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 125 G C 0.196 175.097 174.900 0.002 0.000 0.994 125 G CA -0.085 45.016 45.100 0.002 0.000 0.698 125 G HN 0.314 nan 8.290 nan 0.000 0.521 126 I N 0.704 121.275 120.570 0.003 0.000 2.416 126 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 126 I C 0.014 176.133 176.117 0.003 0.000 1.051 126 I CA -0.288 61.014 61.300 0.004 0.000 1.375 126 I CB 1.080 39.083 38.000 0.005 0.000 1.407 126 I HN -0.070 nan 8.210 nan 0.000 0.516 127 E N 7.197 127.400 120.200 0.004 0.000 2.222 127 E HA 0.525 4.875 4.350 -0.000 0.000 0.267 127 E C -0.861 175.742 176.600 0.004 0.000 0.884 127 E CA -0.631 55.770 56.400 0.003 0.000 0.764 127 E CB 2.401 32.102 29.700 0.002 0.000 1.169 127 E HN 0.424 nan 8.360 nan 0.000 0.413 128 I N -0.492 120.080 120.570 0.004 0.000 2.608 128 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 128 I C -0.438 175.681 176.117 0.003 0.000 1.049 128 I CA -0.857 60.445 61.300 0.004 0.000 1.063 128 I CB 2.155 40.158 38.000 0.006 0.000 1.248 128 I HN 0.218 nan 8.210 nan 0.000 0.424 129 D N 5.170 125.572 120.400 0.003 0.000 2.441 129 D HA 0.257 4.897 4.640 -0.000 0.000 0.221 129 D C 1.064 177.365 176.300 0.002 0.000 1.156 129 D CA -0.282 53.719 54.000 0.002 0.000 0.896 129 D CB 1.258 42.059 40.800 0.002 0.000 1.028 129 D HN 0.415 nan 8.370 nan 0.000 0.509 130 V N 4.012 123.926 119.914 0.000 0.000 2.220 130 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 130 V C 1.797 177.891 176.094 -0.000 0.000 1.056 130 V CA 2.093 64.393 62.300 -0.000 0.000 1.016 130 V CB -0.323 31.499 31.823 -0.003 0.000 0.639 130 V HN 0.593 nan 8.190 nan 0.000 0.446 131 D N -0.213 120.187 120.400 -0.000 0.000 2.149 131 D HA -0.260 4.380 4.640 -0.000 0.000 0.194 131 D C 2.086 178.386 176.300 0.001 0.000 1.001 131 D CA 1.964 55.964 54.000 -0.000 0.000 0.849 131 D CB -0.292 40.508 40.800 -0.000 0.000 0.939 131 D HN 0.477 nan 8.370 nan 0.000 0.449 132 K N 0.806 121.206 120.400 0.001 0.000 2.032 132 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 132 K C 2.117 178.719 176.600 0.002 0.000 1.048 132 K CA 0.753 57.042 56.287 0.002 0.000 0.927 132 K CB -0.481 32.020 32.500 0.002 0.000 0.712 132 K HN 0.070 nan 8.250 nan 0.000 0.441 133 L N 1.404 122.629 121.223 0.003 0.000 2.056 133 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 133 L C 2.139 179.011 176.870 0.003 0.000 1.078 133 L CA 2.002 56.844 54.840 0.004 0.000 0.749 133 L CB -0.579 41.483 42.059 0.005 0.000 0.901 133 L HN 0.438 nan 8.230 nan 0.000 0.433 134 E N -0.779 119.422 120.200 0.001 0.000 2.409 134 E HA -0.259 4.090 4.350 -0.000 0.000 0.198 134 E C 2.033 178.633 176.600 0.001 0.000 1.024 134 E CA 0.910 57.311 56.400 0.001 0.000 0.861 134 E CB 0.061 29.761 29.700 -0.001 0.000 0.788 134 E HN 0.575 nan 8.360 nan 0.000 0.521 135 K N 0.015 120.416 120.400 0.001 0.000 2.190 135 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 135 K C 2.041 178.642 176.600 0.001 0.000 1.045 135 K CA 0.591 56.879 56.287 0.001 0.000 0.976 135 K CB -0.075 32.425 32.500 0.001 0.000 0.849 135 K HN 0.133 nan 8.250 nan 0.000 0.468 136 I N 1.147 121.717 120.570 0.001 0.000 2.493 136 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 136 I C 1.337 177.453 176.117 -0.000 0.000 1.160 136 I CA 1.016 62.316 61.300 0.001 0.000 1.445 136 I CB 0.068 38.069 38.000 0.001 0.000 1.086 136 I HN 0.191 nan 8.210 nan 0.000 0.433 137 L N 1.265 122.488 121.223 0.000 0.000 2.249 137 L HA 0.352 4.692 4.340 -0.000 0.000 0.207 137 L C 1.812 178.682 176.870 -0.001 0.000 1.090 137 L CA 1.236 56.076 54.840 -0.001 0.000 0.802 137 L CB -1.412 40.648 42.059 0.001 0.000 0.947 137 L HN 0.467 nan 8.230 nan 0.000 0.453 138 G N -0.093 108.708 108.800 0.000 0.000 2.198 138 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.257 138 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.257 138 G C 0.071 174.972 174.900 0.002 0.000 1.042 138 G CA 0.509 45.610 45.100 0.001 0.000 0.791 138 G HN 0.446 nan 8.290 nan 0.000 0.502 139 V N -1.785 118.130 119.914 0.002 0.000 3.049 139 V HA 0.810 4.930 4.120 -0.000 0.000 0.309 139 V C 0.099 176.194 176.094 0.001 0.000 1.148 139 V CA -1.431 60.871 62.300 0.003 0.000 0.990 139 V CB 1.952 33.777 31.823 0.005 0.000 1.039 139 V HN 0.219 nan 8.190 nan 0.000 0.430 140 K N 2.525 122.925 120.400 -0.000 0.000 2.414 140 K HA 0.432 4.752 4.320 -0.000 0.000 0.272 140 K C -0.952 175.644 176.600 -0.006 0.000 0.993 140 K CA 0.220 56.504 56.287 -0.004 0.000 0.964 140 K CB 1.108 33.604 32.500 -0.008 0.000 0.925 140 K HN 0.664 nan 8.250 nan 0.000 0.487 141 V N 3.410 123.319 119.914 -0.009 0.000 2.577 141 V HA 0.274 4.393 4.120 -0.000 0.000 0.303 141 V C -0.630 175.454 176.094 -0.016 0.000 1.042 141 V CA -1.001 61.293 62.300 -0.010 0.000 0.872 141 V CB 2.106 33.926 31.823 -0.005 0.000 0.998 141 V HN 0.396 nan 8.190 nan 0.000 0.423 142 V N 6.906 126.807 119.914 -0.022 0.000 2.284 142 V HA 0.351 4.471 4.120 -0.000 0.000 0.274 142 V C -2.367 173.711 176.094 -0.027 0.000 1.023 142 V CA -1.893 60.389 62.300 -0.030 0.000 0.808 142 V CB 1.469 33.264 31.823 -0.046 0.000 1.035 142 V HN 0.709 nan 8.190 nan 0.000 0.445 143 P HA 0.372 nan 4.420 nan 0.000 0.269 143 P C -0.526 176.759 177.300 -0.024 0.000 1.209 143 P CA 0.165 63.254 63.100 -0.018 0.000 0.776 143 P CB 0.648 32.339 31.700 -0.014 0.000 0.876 144 L N -1.993 119.217 121.223 -0.022 0.000 2.999 144 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 144 L C -1.179 175.679 176.870 -0.021 0.000 1.044 144 L CA -0.737 54.087 54.840 -0.027 0.000 0.943 144 L CB 1.481 43.516 42.059 -0.039 0.000 1.522 144 L HN 0.004 nan 8.230 nan 0.000 0.400 145 S N 0.422 116.109 115.700 -0.022 0.000 2.216 145 S HA 0.544 5.014 4.470 -0.000 0.000 0.156 145 S C 0.731 175.318 174.600 -0.021 0.000 1.665 145 S CA 0.084 58.274 58.200 -0.017 0.000 1.262 145 S CB 1.307 64.498 63.200 -0.014 0.000 1.207 145 S HN 0.868 nan 8.310 nan 0.000 0.427 146 A N 2.042 124.849 122.820 -0.022 0.000 1.978 146 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 146 A C 2.238 179.810 177.584 -0.019 0.000 1.170 146 A CA 1.859 53.880 52.037 -0.026 0.000 0.636 146 A CB -0.611 18.375 19.000 -0.023 0.000 0.810 146 A HN 0.815 nan 8.150 nan 0.000 0.448 147 A N -0.654 122.159 122.820 -0.012 0.000 2.070 147 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 147 A C 1.955 179.533 177.584 -0.011 0.000 1.159 147 A CA 1.620 53.652 52.037 -0.009 0.000 0.656 147 A CB -0.174 18.823 19.000 -0.005 0.000 0.800 147 A HN 0.423 nan 8.150 nan 0.000 0.453 148 K N -0.940 119.452 120.400 -0.014 0.000 2.354 148 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 148 K C -0.141 176.448 176.600 -0.019 0.000 1.038 148 K CA 0.272 56.551 56.287 -0.014 0.000 1.052 148 K CB 0.312 32.804 32.500 -0.013 0.000 0.861 148 K HN 0.504 nan 8.250 nan 0.000 0.535 152 I N 1.281 121.798 120.570 -0.088 0.000 2.110 152 I HA -0.038 4.132 4.170 -0.000 0.000 0.236 152 I C 2.523 178.539 176.117 -0.168 0.000 1.068 152 I CA 1.639 62.859 61.300 -0.134 0.000 1.333 152 I CB -0.879 37.040 38.000 -0.136 0.000 1.054 152 I HN 0.155 nan 8.210 nan 0.000 0.402 153 E N 0.959 121.083 120.200 -0.126 0.000 2.147 153 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 153 E C 2.108 178.641 176.600 -0.112 0.000 1.005 153 E CA 1.798 58.137 56.400 -0.101 0.000 0.810 153 E CB -0.245 29.445 29.700 -0.018 0.000 0.736 153 E HN 0.570 nan 8.360 nan 0.000 0.460 154 E N -0.120 120.026 120.200 -0.089 0.000 2.208 154 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 154 E C 2.111 178.638 176.600 -0.121 0.000 0.988 154 E CA 1.027 57.381 56.400 -0.077 0.000 0.828 154 E CB -0.196 29.476 29.700 -0.048 0.000 0.763 154 E HN 0.366 nan 8.360 nan 0.000 0.478 155 L N 1.300 122.431 121.223 -0.154 0.000 2.131 155 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 155 L C 2.448 179.148 176.870 -0.283 0.000 1.087 155 L CA 1.871 56.605 54.840 -0.177 0.000 0.767 155 L CB -0.373 41.592 42.059 -0.157 0.000 0.917 155 L HN -0.015 nan 8.230 nan 0.000 0.441 156 K N 0.026 120.185 120.400 -0.403 0.000 2.209 156 K HA -0.245 4.075 4.320 -0.000 0.000 0.204 156 K C 2.191 178.264 176.600 -0.879 0.000 1.048 156 K CA 1.622 57.501 56.287 -0.680 0.000 0.940 156 K CB -0.071 31.968 32.500 -0.767 0.000 0.729 156 K HN 0.457 nan 8.250 nan 0.000 0.451 157 K N 0.228 120.300 120.400 -0.547 0.000 2.007 157 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 157 K C 1.960 178.436 176.600 -0.206 0.000 1.047 157 K CA 1.296 57.393 56.287 -0.317 0.000 0.937 157 K CB -0.352 32.131 32.500 -0.029 0.000 0.718 157 K HN 0.140 nan 8.250 nan 0.000 0.438 158 A N 1.182 123.905 122.820 -0.162 0.000 1.978 158 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 158 A C 2.166 179.683 177.584 -0.111 0.000 1.170 158 A CA 1.664 53.640 52.037 -0.102 0.000 0.636 158 A CB -0.744 18.206 19.000 -0.082 0.000 0.810 158 A HN 0.438 nan 8.150 nan 0.000 0.448 159 I N 0.594 121.053 120.570 -0.184 0.000 2.226 159 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 159 I C 2.804 178.852 176.117 -0.115 0.000 1.100 159 I CA 1.639 62.845 61.300 -0.157 0.000 1.374 159 I CB -0.203 37.655 38.000 -0.237 0.000 1.057 159 I HN 0.522 nan 8.210 nan 0.000 0.413 160 S N 0.878 116.471 115.700 -0.178 0.000 2.447 160 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 160 S C 1.907 176.538 174.600 0.052 0.000 1.006 160 S CA 1.005 59.234 58.200 0.049 0.000 0.957 160 S CB -0.612 62.689 63.200 0.168 0.000 0.773 160 S HN 0.568 nan 8.310 nan 0.000 0.507 161 I N 1.097 121.673 120.570 0.010 0.000 2.494 161 I HA 0.409 4.579 4.170 -0.000 0.000 0.250 161 I C 2.313 178.427 176.117 -0.005 0.000 1.112 161 I CA 0.954 62.262 61.300 0.014 0.000 1.438 161 I CB -0.845 37.165 38.000 0.018 0.000 1.111 161 I HN 0.167 nan 8.210 nan 0.000 0.431 162 A N 0.497 123.309 122.820 -0.013 0.000 2.019 162 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 162 A C 2.255 179.832 177.584 -0.011 0.000 1.164 162 A CA 1.520 53.553 52.037 -0.007 0.000 0.644 162 A CB -1.283 17.714 19.000 -0.005 0.000 0.805 162 A HN 0.369 nan 8.150 nan 0.000 0.449 163 V N -0.578 119.309 119.914 -0.044 0.000 3.593 163 V HA -0.010 4.110 4.120 -0.000 0.000 0.275 163 V C 1.307 177.343 176.094 -0.096 0.000 1.237 163 V CA 1.462 63.694 62.300 -0.113 0.000 1.194 163 V CB -0.943 30.678 31.823 -0.337 0.000 0.949 163 V HN 0.563 nan 8.190 nan 0.000 0.467 164 K N -0.116 120.268 120.400 -0.026 0.000 2.374 164 K HA 0.221 4.541 4.320 -0.000 0.000 0.202 164 K C -0.273 176.346 176.600 0.032 0.000 1.040 164 K CA -0.125 56.173 56.287 0.018 0.000 1.085 164 K CB 0.541 33.054 32.500 0.021 0.000 0.873 164 K HN 0.435 nan 8.250 nan 0.000 0.539 165 D N 0.000 120.417 120.400 0.028 0.000 6.856 165 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 165 D CA 0.000 54.017 54.000 0.028 0.000 0.868 165 D CB 0.000 40.813 40.800 0.021 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683