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 2fs6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TRVYVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.315 177.300 0.024 0.000 1.155 1 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 1 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 2 N N 0.820 119.550 118.700 0.050 0.000 2.411 2 N HA 0.174 4.924 4.740 0.017 0.000 0.259 2 N C 0.485 176.118 175.510 0.206 0.000 1.103 2 N CA -0.282 52.852 53.050 0.140 0.000 0.954 2 N CB 0.390 38.934 38.487 0.096 0.000 1.085 2 N HN 0.012 nan 8.380 nan 0.000 0.485 3 F N 0.682 120.805 119.950 0.288 0.000 2.771 3 F HA 0.053 4.591 4.527 0.020 0.000 0.299 3 F C 1.361 177.448 175.800 0.478 0.000 1.177 3 F CA 0.184 58.422 58.000 0.396 0.000 1.450 3 F CB -0.051 39.203 39.000 0.423 0.000 1.114 3 F HN 0.244 nan 8.300 nan 0.000 0.587 4 S N 0.123 116.086 115.700 0.439 0.000 2.560 4 S HA 0.507 4.988 4.470 0.017 0.000 0.284 4 S C 0.584 175.333 174.600 0.248 0.000 1.327 4 S CA 0.307 58.696 58.200 0.315 0.000 1.055 4 S CB 0.645 63.934 63.200 0.148 0.000 0.868 4 S HN 0.518 nan 8.310 nan 0.000 0.506 5 G N 2.095 110.995 108.800 0.165 0.000 2.352 5 G HA2 0.126 4.096 3.960 0.017 0.000 0.302 5 G HA3 0.126 4.096 3.960 0.017 0.000 0.302 5 G C -1.871 172.943 174.900 -0.143 0.000 1.370 5 G CA -1.042 43.951 45.100 -0.179 0.000 0.918 5 G HN 0.590 nan 8.290 nan 0.000 0.610 6 N N 0.168 118.695 118.700 -0.288 0.000 2.476 6 N HA 0.448 5.199 4.740 0.017 0.000 0.257 6 N C -1.288 174.114 175.510 -0.180 0.000 0.970 6 N CA -0.310 52.679 53.050 -0.102 0.000 0.938 6 N CB 1.324 39.782 38.487 -0.050 0.000 1.144 6 N HN 0.400 nan 8.380 nan 0.000 0.500 7 W N 2.270 123.585 121.300 0.025 0.000 2.520 7 W HA 0.382 5.053 4.660 0.017 0.000 0.323 7 W C 0.439 177.055 176.519 0.162 0.000 1.062 7 W CA -0.742 56.643 57.345 0.067 0.000 1.215 7 W CB 1.248 30.688 29.460 -0.033 0.000 1.340 7 W HN 0.180 nan 8.180 nan 0.000 0.516 8 K N 4.303 124.956 120.400 0.421 0.000 2.270 8 K HA 0.537 4.868 4.320 0.017 0.000 0.255 8 K C -0.812 175.959 176.600 0.284 0.000 0.936 8 K CA -0.746 55.718 56.287 0.295 0.000 0.809 8 K CB 1.562 34.147 32.500 0.142 0.000 1.131 8 K HN 0.690 nan 8.250 nan 0.000 0.427 9 I N 6.193 126.827 120.570 0.106 0.000 2.588 9 I HA 0.033 4.213 4.170 0.017 0.000 0.283 9 I C 0.988 177.018 176.117 -0.145 0.000 1.119 9 I CA -0.039 61.094 61.300 -0.278 0.000 1.419 9 I CB 0.692 38.434 38.000 -0.428 0.000 1.394 9 I HN 0.810 nan 8.210 nan 0.000 0.562 10 I N 3.980 124.447 120.570 -0.171 0.000 4.139 10 I HA 0.410 4.591 4.170 0.017 0.000 0.320 10 I C 0.509 176.567 176.117 -0.098 0.000 1.290 10 I CA -0.244 61.005 61.300 -0.086 0.000 1.253 10 I CB 0.293 38.277 38.000 -0.027 0.000 1.122 10 I HN 0.521 nan 8.210 nan 0.000 0.421 11 R N 0.624 121.033 120.500 -0.151 0.000 2.629 11 R HA 0.589 4.940 4.340 0.017 0.000 0.266 11 R C -1.681 174.531 176.300 -0.147 0.000 1.051 11 R CA -0.353 55.680 56.100 -0.112 0.000 0.895 11 R CB 2.165 32.426 30.300 -0.066 0.000 1.246 11 R HN 0.137 nan 8.270 nan 0.000 0.459 12 S N 1.290 116.930 115.700 -0.099 0.000 2.540 12 S HA 0.424 4.904 4.470 0.017 0.000 0.275 12 S C -1.784 172.806 174.600 -0.017 0.000 1.123 12 S CA -0.635 57.517 58.200 -0.080 0.000 0.907 12 S CB 1.654 64.790 63.200 -0.106 0.000 1.081 12 S HN 0.632 nan 8.310 nan 0.000 0.476 13 E N 2.571 122.779 120.200 0.014 0.000 2.292 13 E HA 0.450 4.810 4.350 0.017 0.000 0.272 13 E C -0.688 175.954 176.600 0.071 0.000 0.881 13 E CA -0.510 55.912 56.400 0.037 0.000 0.754 13 E CB 0.730 30.444 29.700 0.023 0.000 1.201 13 E HN 0.691 nan 8.360 nan 0.000 0.425 14 N N 2.403 121.148 118.700 0.076 0.000 2.782 14 N HA -0.224 4.526 4.740 0.017 0.000 0.251 14 N C 0.113 175.695 175.510 0.118 0.000 1.101 14 N CA 1.013 54.107 53.050 0.073 0.000 0.764 14 N CB -1.627 36.890 38.487 0.051 0.000 1.122 14 N HN 0.553 nan 8.380 nan 0.000 0.561 15 F N 1.402 121.350 119.950 -0.004 0.000 2.075 15 F HA -0.063 4.469 4.527 0.009 0.000 0.297 15 F C 2.266 178.065 175.800 -0.001 0.000 1.113 15 F CA 2.162 60.161 58.000 -0.002 0.000 1.218 15 F CB -0.174 38.823 39.000 -0.005 0.000 0.984 15 F HN 0.204 nan 8.300 nan 0.000 0.472 16 E N -0.394 119.732 120.200 -0.124 0.000 2.106 16 E HA -0.250 4.110 4.350 0.017 0.000 0.192 16 E C 2.093 178.598 176.600 -0.159 0.000 0.984 16 E CA 1.116 57.380 56.400 -0.228 0.000 0.806 16 E CB -0.122 29.529 29.700 -0.082 0.000 0.750 16 E HN 0.317 nan 8.360 nan 0.000 0.458 17 E N 0.767 120.922 120.200 -0.075 0.000 2.077 17 E HA -0.183 4.177 4.350 0.017 0.000 0.193 17 E C 1.945 178.506 176.600 -0.066 0.000 0.989 17 E CA 0.591 56.959 56.400 -0.052 0.000 0.800 17 E CB -0.325 29.365 29.700 -0.017 0.000 0.746 17 E HN 0.191 nan 8.360 nan 0.000 0.452 18 L N 0.191 121.371 121.223 -0.071 0.000 2.017 18 L HA -0.115 4.235 4.340 0.017 0.000 0.208 18 L C 2.193 178.996 176.870 -0.112 0.000 1.073 18 L CA 1.693 56.494 54.840 -0.065 0.000 0.745 18 L CB -0.661 41.386 42.059 -0.020 0.000 0.894 18 L HN 0.247 nan 8.230 nan 0.000 0.432 19 L N -0.566 120.528 121.223 -0.216 0.000 2.079 19 L HA -0.255 4.096 4.340 0.017 0.000 0.210 19 L C 2.646 179.438 176.870 -0.130 0.000 1.081 19 L CA 1.740 56.454 54.840 -0.210 0.000 0.752 19 L CB -0.709 41.148 42.059 -0.338 0.000 0.896 19 L HN 0.339 nan 8.230 nan 0.000 0.433 20 K N 0.084 120.415 120.400 -0.116 0.000 2.026 20 K HA -0.188 4.142 4.320 0.017 0.000 0.208 20 K C 2.065 178.632 176.600 -0.055 0.000 1.048 20 K CA 1.409 57.651 56.287 -0.075 0.000 0.929 20 K CB -0.138 32.325 32.500 -0.063 0.000 0.713 20 K HN 0.086 nan 8.250 nan 0.000 0.439 21 V N 1.281 121.166 119.914 -0.050 0.000 2.759 21 V HA -0.121 4.010 4.120 0.017 0.000 0.256 21 V C 1.722 177.796 176.094 -0.034 0.000 1.080 21 V CA 1.282 63.561 62.300 -0.035 0.000 1.101 21 V CB -0.167 31.640 31.823 -0.027 0.000 0.698 21 V HN 0.323 nan 8.190 nan 0.000 0.477 22 L N 0.211 121.409 121.223 -0.042 0.000 2.552 22 L HA 0.272 4.623 4.340 0.017 0.000 0.227 22 L C 1.728 178.576 176.870 -0.036 0.000 1.146 22 L CA 0.943 55.761 54.840 -0.037 0.000 0.858 22 L CB -0.351 41.683 42.059 -0.041 0.000 0.969 22 L HN 0.530 nan 8.230 nan 0.000 0.451 23 G N -0.323 108.453 108.800 -0.039 0.000 2.144 23 G HA2 -0.227 3.744 3.960 0.017 0.000 0.218 23 G HA3 -0.227 3.744 3.960 0.017 0.000 0.218 23 G C 0.171 175.048 174.900 -0.038 0.000 0.988 23 G CA -0.115 44.965 45.100 -0.034 0.000 0.659 23 G HN 0.061 nan 8.290 nan 0.000 0.522 24 V N 2.288 122.172 119.914 -0.050 0.000 2.508 24 V HA 0.373 4.503 4.120 0.017 0.000 0.281 24 V C 0.976 177.041 176.094 -0.049 0.000 1.041 24 V CA -0.218 62.050 62.300 -0.053 0.000 1.016 24 V CB 0.607 32.385 31.823 -0.076 0.000 0.984 24 V HN 0.710 nan 8.190 nan 0.000 0.478 25 N N 4.539 123.217 118.700 -0.037 0.000 2.399 25 N HA 0.072 4.823 4.740 0.017 0.000 0.250 25 N C 0.789 176.279 175.510 -0.033 0.000 1.272 25 N CA -0.049 52.983 53.050 -0.031 0.000 0.928 25 N CB 1.009 39.483 38.487 -0.022 0.000 1.158 25 N HN 0.225 nan 8.380 nan 0.000 0.463 26 V N 1.213 121.111 119.914 -0.027 0.000 2.427 26 V HA -0.224 3.907 4.120 0.017 0.000 0.248 26 V C 2.132 178.214 176.094 -0.020 0.000 1.051 26 V CA 2.155 64.439 62.300 -0.026 0.000 1.048 26 V CB -0.827 30.984 31.823 -0.020 0.000 0.666 26 V HN 0.831 nan 8.190 nan 0.000 0.456 27 M N -0.598 118.993 119.600 -0.015 0.000 2.080 27 M HA -0.189 4.301 4.480 0.017 0.000 0.260 27 M C 1.987 178.282 176.300 -0.009 0.000 1.068 27 M CA 2.388 57.683 55.300 -0.008 0.000 1.109 27 M CB -0.358 32.239 32.600 -0.006 0.000 1.342 27 M HN 0.337 nan 8.290 nan 0.000 0.405 28 L N -0.194 121.020 121.223 -0.015 0.000 2.141 28 L HA -0.124 4.227 4.340 0.017 0.000 0.209 28 L C 2.718 179.573 176.870 -0.024 0.000 1.094 28 L CA 1.070 55.901 54.840 -0.015 0.000 0.763 28 L CB -0.718 41.329 42.059 -0.020 0.000 0.908 28 L HN 0.371 nan 8.230 nan 0.000 0.437 29 R N 0.129 120.602 120.500 -0.044 0.000 2.081 29 R HA -0.121 4.230 4.340 0.017 0.000 0.235 29 R C 2.244 178.531 176.300 -0.023 0.000 1.131 29 R CA 0.927 56.986 56.100 -0.069 0.000 0.960 29 R CB -0.238 30.006 30.300 -0.093 0.000 0.856 29 R HN 0.233 nan 8.270 nan 0.000 0.436 30 K N 0.840 121.236 120.400 -0.006 0.000 2.148 30 K HA -0.041 4.290 4.320 0.017 0.000 0.204 30 K C 2.067 178.686 176.600 0.031 0.000 1.050 30 K CA 0.976 57.273 56.287 0.016 0.000 0.942 30 K CB -0.230 32.276 32.500 0.010 0.000 0.724 30 K HN 0.255 nan 8.250 nan 0.000 0.446 31 I N 1.112 121.697 120.570 0.024 0.000 2.226 31 I HA -0.268 3.912 4.170 0.017 0.000 0.245 31 I C 2.393 178.545 176.117 0.058 0.000 1.100 31 I CA 1.176 62.495 61.300 0.033 0.000 1.374 31 I CB -0.389 37.624 38.000 0.022 0.000 1.057 31 I HN 0.040 nan 8.210 nan 0.000 0.413 32 A N 0.377 123.238 122.820 0.069 0.000 1.933 32 A HA -0.154 4.177 4.320 0.017 0.000 0.218 32 A C 2.431 180.161 177.584 0.243 0.000 1.175 32 A CA 1.688 53.813 52.037 0.148 0.000 0.628 32 A CB -0.936 18.128 19.000 0.107 0.000 0.814 32 A HN 0.247 nan 8.150 nan 0.000 0.444 33 V N -0.143 119.892 119.914 0.202 0.000 2.287 33 V HA -0.283 3.847 4.120 0.017 0.000 0.248 33 V C 3.065 179.221 176.094 0.103 0.000 1.053 33 V CA 2.065 64.479 62.300 0.191 0.000 1.027 33 V CB -1.281 30.619 31.823 0.129 0.000 0.646 33 V HN 0.630 nan 8.190 nan 0.000 0.447 34 A N -0.011 122.853 122.820 0.073 0.000 1.877 34 A HA -0.094 4.237 4.320 0.017 0.000 0.216 34 A C 2.315 179.925 177.584 0.043 0.000 1.186 34 A CA 2.027 54.092 52.037 0.047 0.000 0.620 34 A CB -0.788 18.234 19.000 0.037 0.000 0.822 34 A HN 0.608 nan 8.150 nan 0.000 0.443 35 A N -0.842 122.012 122.820 0.055 0.000 2.209 35 A HA 0.407 4.737 4.320 0.017 0.000 0.212 35 A C 1.966 179.570 177.584 0.034 0.000 1.158 35 A CA 1.281 53.345 52.037 0.045 0.000 0.742 35 A CB -0.555 18.477 19.000 0.053 0.000 0.790 35 A HN 1.008 nan 8.150 nan 0.000 0.472 36 A N -0.344 122.494 122.820 0.030 0.000 2.307 36 A HA 0.401 4.732 4.320 0.017 0.000 0.218 36 A C 0.918 178.472 177.584 -0.049 0.000 1.228 36 A CA 0.022 52.032 52.037 -0.044 0.000 0.857 36 A CB -0.299 18.617 19.000 -0.140 0.000 0.897 36 A HN 0.264 nan 8.150 nan 0.000 0.495 37 S N 0.838 116.531 115.700 -0.012 0.000 2.549 37 S HA 0.430 4.911 4.470 0.017 0.000 0.283 37 S C 0.884 175.479 174.600 -0.008 0.000 1.320 37 S CA 0.487 58.682 58.200 -0.010 0.000 1.058 37 S CB 0.449 63.651 63.200 0.004 0.000 0.882 37 S HN 1.194 nan 8.310 nan 0.000 0.498 38 K N 0.996 121.390 120.400 -0.010 0.000 4.040 38 K HA -0.165 4.166 4.320 0.017 0.000 0.279 38 K C -2.454 174.158 176.600 0.021 0.000 0.890 38 K CA 0.883 57.173 56.287 0.005 0.000 0.782 38 K CB -2.844 29.662 32.500 0.011 0.000 1.613 38 K HN 0.554 nan 8.250 nan 0.000 0.440 39 P HA 0.620 nan 4.420 nan 0.000 0.274 39 P C -0.378 176.985 177.300 0.106 0.000 1.231 39 P CA -0.008 63.127 63.100 0.057 0.000 0.790 39 P CB 1.695 33.435 31.700 0.068 0.000 0.951 40 A N 2.020 124.894 122.820 0.089 0.000 2.332 40 A HA 0.531 4.862 4.320 0.017 0.000 0.300 40 A C -0.888 176.741 177.584 0.076 0.000 1.153 40 A CA -0.636 51.464 52.037 0.104 0.000 0.764 40 A CB 0.861 19.904 19.000 0.072 0.000 1.174 40 A HN 0.287 nan 8.150 nan 0.000 0.467 41 V N 2.852 122.817 119.914 0.086 0.000 2.350 41 V HA 0.337 4.468 4.120 0.017 0.000 0.276 41 V C 0.234 176.401 176.094 0.121 0.000 1.028 41 V CA -0.373 61.922 62.300 -0.009 0.000 0.860 41 V CB 1.259 32.927 31.823 -0.258 0.000 0.990 41 V HN 0.926 nan 8.190 nan 0.000 0.453 42 E N 5.402 125.646 120.200 0.073 0.000 2.134 42 E HA 0.542 4.903 4.350 0.017 0.000 0.278 42 E C -1.227 175.439 176.600 0.111 0.000 0.959 42 E CA -0.525 55.956 56.400 0.133 0.000 0.783 42 E CB 1.164 30.940 29.700 0.127 0.000 1.095 42 E HN 0.641 nan 8.360 nan 0.000 0.399 43 I N 4.529 125.243 120.570 0.240 0.000 2.378 43 I HA 0.308 4.489 4.170 0.017 0.000 0.291 43 I C -0.321 175.946 176.117 0.249 0.000 0.992 43 I CA -0.783 60.656 61.300 0.232 0.000 1.154 43 I CB 1.661 39.857 38.000 0.328 0.000 1.315 43 I HN 0.277 nan 8.210 nan 0.000 0.448 44 K N 6.362 126.902 120.400 0.233 0.000 2.425 44 K HA 0.350 4.680 4.320 0.017 0.000 0.259 44 K C -0.846 175.750 176.600 -0.007 0.000 0.978 44 K CA -0.597 55.774 56.287 0.140 0.000 0.883 44 K CB 2.027 34.617 32.500 0.150 0.000 1.110 44 K HN 0.512 nan 8.250 nan 0.000 0.436 45 Q N 3.138 122.882 119.800 -0.094 0.000 2.314 45 Q HA 0.143 4.494 4.340 0.017 0.000 0.259 45 Q C -1.021 174.816 176.000 -0.272 0.000 0.951 45 Q CA -0.375 55.176 55.803 -0.420 0.000 0.909 45 Q CB 1.016 29.525 28.738 -0.381 0.000 1.236 45 Q HN 0.495 nan 8.270 nan 0.000 0.444 46 E N 3.756 123.767 120.200 -0.315 0.000 2.376 46 E HA 0.292 4.653 4.350 0.017 0.000 0.236 46 E C 0.292 176.808 176.600 -0.140 0.000 0.962 46 E CA -0.046 56.254 56.400 -0.167 0.000 0.768 46 E CB 1.155 30.784 29.700 -0.118 0.000 1.236 46 E HN 1.041 nan 8.360 nan 0.000 0.431 47 G N 3.865 112.615 108.800 -0.083 0.000 2.602 47 G HA2 -0.387 3.584 3.960 0.017 0.000 0.310 47 G HA3 -0.387 3.584 3.960 0.017 0.000 0.310 47 G C 0.580 175.546 174.900 0.111 0.000 1.183 47 G CA 0.513 45.626 45.100 0.021 0.000 0.979 47 G HN 0.543 nan 8.290 nan 0.000 0.545 48 D N 1.583 122.098 120.400 0.192 0.000 2.340 48 D HA 0.297 4.948 4.640 0.017 0.000 0.220 48 D C 0.869 177.244 176.300 0.124 0.000 1.039 48 D CA 1.022 55.222 54.000 0.333 0.000 0.866 48 D CB 0.163 41.168 40.800 0.343 0.000 0.913 48 D HN 0.341 nan 8.370 nan 0.000 0.523 49 T N 0.317 114.809 114.554 -0.104 0.000 2.794 49 T HA 0.463 4.824 4.350 0.017 0.000 0.280 49 T C -0.397 174.031 174.700 -0.453 0.000 0.987 49 T CA -0.427 61.572 62.100 -0.169 0.000 0.993 49 T CB 1.022 69.822 68.868 -0.114 0.000 0.939 49 T HN -0.220 nan 8.240 nan 0.000 0.449 50 F N 2.039 121.642 119.950 -0.578 0.000 2.532 50 F HA 0.534 5.071 4.527 0.017 0.000 0.321 50 F C -0.536 174.969 175.800 -0.492 0.000 1.089 50 F CA -1.242 56.371 58.000 -0.645 0.000 0.926 50 F CB 1.584 39.831 39.000 -1.254 0.000 1.168 50 F HN 0.528 nan 8.300 nan 0.000 0.459 51 Y N 4.287 124.484 120.300 -0.172 0.000 2.328 51 Y HA 0.755 5.315 4.550 0.017 0.000 0.336 51 Y C -1.399 174.480 175.900 -0.035 0.000 0.960 51 Y CA -1.303 56.731 58.100 -0.110 0.000 1.134 51 Y CB 0.951 39.366 38.460 -0.075 0.000 1.166 51 Y HN 0.465 nan 8.280 nan 0.000 0.464 52 I N 7.226 127.442 120.570 -0.590 0.000 2.439 52 I HA 0.361 4.541 4.170 0.017 0.000 0.285 52 I C -1.034 174.703 176.117 -0.634 0.000 1.021 52 I CA -0.939 60.074 61.300 -0.479 0.000 1.091 52 I CB 1.900 39.756 38.000 -0.240 0.000 1.242 52 I HN 0.535 nan 8.210 nan 0.000 0.439 53 K N 4.979 125.039 120.400 -0.566 0.000 2.307 53 K HA 0.548 4.878 4.320 0.017 0.000 0.263 53 K C -0.997 175.505 176.600 -0.164 0.000 0.973 53 K CA -0.262 55.819 56.287 -0.343 0.000 0.846 53 K CB 1.513 33.897 32.500 -0.193 0.000 1.100 53 K HN 0.518 nan 8.250 nan 0.000 0.438 54 T N 2.175 116.655 114.554 -0.124 0.000 2.772 54 T HA 0.224 4.584 4.350 0.017 0.000 0.288 54 T C -1.026 173.653 174.700 -0.035 0.000 0.994 54 T CA -0.479 61.570 62.100 -0.084 0.000 0.951 54 T CB 1.318 70.121 68.868 -0.108 0.000 0.933 54 T HN 0.444 nan 8.240 nan 0.000 0.447 55 S N 2.736 118.432 115.700 -0.007 0.000 2.519 55 S HA 0.725 5.206 4.470 0.017 0.000 0.309 55 S C 0.171 174.780 174.600 0.015 0.000 1.100 55 S CA -0.666 57.540 58.200 0.010 0.000 1.059 55 S CB 0.734 63.948 63.200 0.023 0.000 1.008 55 S HN 0.868 nan 8.310 nan 0.000 0.478 56 T N 0.308 114.868 114.554 0.011 0.000 2.841 56 T HA 0.415 4.776 4.350 0.017 0.000 0.276 56 T C 1.573 176.282 174.700 0.015 0.000 1.003 56 T CA 0.081 62.188 62.100 0.011 0.000 0.995 56 T CB 0.414 69.284 68.868 0.003 0.000 1.260 56 T HN 0.565 nan 8.240 nan 0.000 0.581 57 T N -1.398 113.165 114.554 0.014 0.000 2.977 57 T HA -0.037 4.324 4.350 0.017 0.000 0.271 57 T C 1.686 176.396 174.700 0.016 0.000 1.105 57 T CA 1.036 63.145 62.100 0.015 0.000 1.116 57 T CB -0.572 68.304 68.868 0.013 0.000 0.878 57 T HN 0.370 nan 8.240 nan 0.000 0.509 58 V N 0.399 120.322 119.914 0.016 0.000 2.581 58 V HA 0.476 4.607 4.120 0.017 0.000 0.240 58 V C 1.590 177.695 176.094 0.018 0.000 1.054 58 V CA 1.104 63.415 62.300 0.018 0.000 1.076 58 V CB -0.415 31.420 31.823 0.020 0.000 0.748 58 V HN 0.844 nan 8.190 nan 0.000 0.474 59 R N -0.873 119.637 120.500 0.017 0.000 2.799 59 R HA 0.761 5.111 4.340 0.017 0.000 0.270 59 R C -0.726 175.583 176.300 0.015 0.000 1.010 59 R CA -0.189 55.921 56.100 0.018 0.000 0.916 59 R CB 0.996 31.308 30.300 0.019 0.000 1.228 59 R HN 0.137 nan 8.270 nan 0.000 0.469 60 T N 1.623 116.187 114.554 0.017 0.000 2.848 60 T HA 0.651 5.012 4.350 0.017 0.000 0.285 60 T C -0.331 174.376 174.700 0.011 0.000 0.995 60 T CA -0.052 62.056 62.100 0.014 0.000 0.970 60 T CB 1.516 70.400 68.868 0.026 0.000 0.976 60 T HN 1.009 nan 8.240 nan 0.000 0.441 61 T N 0.782 115.332 114.554 -0.007 0.000 2.863 61 T HA 0.741 5.101 4.350 0.017 0.000 0.285 61 T C -0.893 173.785 174.700 -0.036 0.000 1.009 61 T CA -0.928 61.167 62.100 -0.009 0.000 0.989 61 T CB 1.824 70.683 68.868 -0.015 0.000 1.004 61 T HN 0.519 nan 8.240 nan 0.000 0.455 62 E N 1.908 122.100 120.200 -0.013 0.000 2.256 62 E HA 0.600 4.960 4.350 0.017 0.000 0.268 62 E C -0.618 175.978 176.600 -0.006 0.000 0.877 62 E CA -0.912 55.453 56.400 -0.057 0.000 0.757 62 E CB 2.338 32.081 29.700 0.072 0.000 1.183 62 E HN 0.834 nan 8.360 nan 0.000 0.418 63 I N -0.350 120.183 120.570 -0.060 0.000 2.689 63 I HA 0.601 4.781 4.170 0.017 0.000 0.299 63 I C -0.845 175.279 176.117 0.012 0.000 1.059 63 I CA -0.899 60.440 61.300 0.063 0.000 1.055 63 I CB 2.084 40.195 38.000 0.185 0.000 1.243 63 I HN 0.234 nan 8.210 nan 0.000 0.425 64 N N 4.811 123.535 118.700 0.040 0.000 2.352 64 N HA 0.616 5.367 4.740 0.017 0.000 0.291 64 N C -1.572 173.854 175.510 -0.140 0.000 1.040 64 N CA -0.246 52.782 53.050 -0.036 0.000 0.864 64 N CB 2.589 41.112 38.487 0.060 0.000 1.440 64 N HN 0.699 nan 8.380 nan 0.000 0.483 65 F N -0.505 119.257 119.950 -0.313 0.000 2.662 65 F HA 0.592 5.127 4.527 0.013 0.000 0.312 65 F C -0.939 174.762 175.800 -0.164 0.000 1.113 65 F CA -1.128 56.590 58.000 -0.470 0.000 0.951 65 F CB 1.669 39.894 39.000 -1.292 0.000 1.344 65 F HN 0.059 nan 8.300 nan 0.000 0.462 66 K N 2.070 122.548 120.400 0.130 0.000 2.345 66 K HA 0.635 4.965 4.320 0.017 0.000 0.255 66 K C -1.319 175.393 176.600 0.187 0.000 0.934 66 K CA -0.892 55.471 56.287 0.127 0.000 0.801 66 K CB 2.123 34.669 32.500 0.077 0.000 1.137 66 K HN 0.751 nan 8.250 nan 0.000 0.424 67 V N 3.647 123.633 119.914 0.120 0.000 2.584 67 V HA 0.043 4.174 4.120 0.017 0.000 0.303 67 V C 1.402 177.465 176.094 -0.051 0.000 1.035 67 V CA 1.880 64.116 62.300 -0.107 0.000 1.172 67 V CB 0.353 31.863 31.823 -0.521 0.000 0.896 67 V HN 1.181 nan 8.190 nan 0.000 0.486 68 G N 3.773 112.529 108.800 -0.073 0.000 2.176 68 G HA2 -0.197 3.774 3.960 0.017 0.000 0.253 68 G HA3 -0.197 3.774 3.960 0.017 0.000 0.253 68 G C -0.005 174.906 174.900 0.019 0.000 0.979 68 G CA 0.168 45.254 45.100 -0.024 0.000 0.641 68 G HN 0.690 nan 8.290 nan 0.000 0.530 69 E N 0.901 121.139 120.200 0.063 0.000 2.187 69 E HA 0.424 4.784 4.350 0.017 0.000 0.268 69 E C -0.281 176.415 176.600 0.160 0.000 0.896 69 E CA -0.698 55.758 56.400 0.094 0.000 0.766 69 E CB 1.461 31.221 29.700 0.101 0.000 1.142 69 E HN 0.518 nan 8.360 nan 0.000 0.408 70 E N 2.109 122.373 120.200 0.107 0.000 2.415 70 E HA 0.171 4.531 4.350 0.017 0.000 0.262 70 E C -0.517 176.222 176.600 0.231 0.000 1.038 70 E CA 0.395 56.852 56.400 0.095 0.000 0.921 70 E CB 0.342 30.040 29.700 -0.002 0.000 0.950 70 E HN 0.295 nan 8.360 nan 0.000 0.438 71 F N -1.537 118.409 119.950 -0.007 0.000 2.715 71 F HA 0.540 5.075 4.527 0.013 0.000 0.318 71 F C -0.866 174.945 175.800 0.017 0.000 1.141 71 F CA -1.256 56.763 58.000 0.031 0.000 0.950 71 F CB 1.179 40.234 39.000 0.091 0.000 1.374 71 F HN 0.175 nan 8.300 nan 0.000 0.477 72 E N 0.829 121.092 120.200 0.104 0.000 2.183 72 E HA 0.452 4.812 4.350 0.017 0.000 0.271 72 E C -1.006 175.630 176.600 0.061 0.000 0.919 72 E CA -0.677 55.704 56.400 -0.031 0.000 0.781 72 E CB 2.561 32.279 29.700 0.030 0.000 1.140 72 E HN 0.788 nan 8.360 nan 0.000 0.402 73 E N 1.953 122.125 120.200 -0.046 0.000 2.359 73 E HA 0.390 4.750 4.350 0.017 0.000 0.223 73 E C -0.767 175.838 176.600 0.008 0.000 0.877 73 E CA -0.870 55.560 56.400 0.051 0.000 0.887 73 E CB 1.211 30.994 29.700 0.139 0.000 1.890 73 E HN 0.238 nan 8.360 nan 0.000 0.419 74 Q N 0.537 120.351 119.800 0.024 0.000 2.387 74 Q HA 0.361 4.712 4.340 0.017 0.000 0.273 74 Q C -0.760 175.254 176.000 0.023 0.000 1.089 74 Q CA -0.882 54.929 55.803 0.013 0.000 0.824 74 Q CB 2.327 31.077 28.738 0.020 0.000 1.367 74 Q HN 0.709 nan 8.270 nan 0.000 0.443 75 T N -2.404 112.159 114.554 0.016 0.000 2.701 75 T HA 0.031 4.391 4.350 0.017 0.000 0.303 75 T C 1.152 175.877 174.700 0.042 0.000 1.030 75 T CA -0.481 61.639 62.100 0.033 0.000 1.010 75 T CB 0.614 69.491 68.868 0.015 0.000 1.007 75 T HN 0.401 nan 8.240 nan 0.000 0.532 76 V N 1.227 121.176 119.914 0.058 0.000 2.469 76 V HA -0.121 4.009 4.120 0.017 0.000 0.251 76 V C 1.974 178.104 176.094 0.060 0.000 1.064 76 V CA 2.515 64.863 62.300 0.081 0.000 1.066 76 V CB -1.007 30.883 31.823 0.111 0.000 0.667 76 V HN 1.044 nan 8.190 nan 0.000 0.461 77 D N -1.091 119.322 120.400 0.021 0.000 2.325 77 D HA 0.187 4.837 4.640 0.017 0.000 0.225 77 D C 1.356 177.660 176.300 0.006 0.000 1.096 77 D CA 0.817 54.816 54.000 -0.002 0.000 0.844 77 D CB 0.112 40.898 40.800 -0.024 0.000 0.925 77 D HN 0.667 nan 8.370 nan 0.000 0.513 78 G N 0.927 109.738 108.800 0.018 0.000 2.141 78 G HA2 -0.287 3.684 3.960 0.017 0.000 0.242 78 G HA3 -0.287 3.684 3.960 0.017 0.000 0.242 78 G C 0.049 174.954 174.900 0.008 0.000 0.982 78 G CA -0.377 44.733 45.100 0.016 0.000 0.662 78 G HN 0.414 nan 8.290 nan 0.000 0.527 79 R N 0.717 121.218 120.500 0.002 0.000 2.308 79 R HA 0.434 4.784 4.340 0.017 0.000 0.305 79 R C -2.519 173.775 176.300 -0.009 0.000 1.053 79 R CA -1.798 54.298 56.100 -0.005 0.000 0.957 79 R CB 0.828 31.121 30.300 -0.011 0.000 1.022 79 R HN 0.082 nan 8.270 nan 0.000 0.461 80 P HA -0.039 nan 4.420 nan 0.000 0.265 80 P C -0.584 176.695 177.300 -0.035 0.000 1.193 80 P CA -0.218 62.872 63.100 -0.016 0.000 0.765 80 P CB 0.504 32.197 31.700 -0.012 0.000 0.823 81 C N 1.352 120.619 119.300 -0.056 0.000 3.171 81 C HA 0.685 5.156 4.460 0.017 0.000 0.308 81 C C -0.696 174.207 174.990 -0.146 0.000 1.334 81 C CA -1.238 57.724 59.018 -0.092 0.000 1.473 81 C CB 1.448 29.132 27.740 -0.093 0.000 1.866 81 C HN 0.508 nan 8.230 nan 0.000 0.465 82 K N 1.800 122.099 120.400 -0.168 0.000 2.234 82 K HA 0.648 4.979 4.320 0.017 0.000 0.277 82 K C -0.385 176.009 176.600 -0.342 0.000 1.038 82 K CA 0.169 56.317 56.287 -0.231 0.000 0.888 82 K CB 0.992 33.403 32.500 -0.148 0.000 1.091 82 K HN 0.862 nan 8.250 nan 0.000 0.467 83 S N 3.268 118.604 115.700 -0.608 0.000 2.568 83 S HA 0.595 5.076 4.470 0.017 0.000 0.302 83 S C -1.629 172.615 174.600 -0.594 0.000 1.082 83 S CA -0.805 56.948 58.200 -0.744 0.000 1.009 83 S CB 1.289 63.747 63.200 -1.237 0.000 1.069 83 S HN 0.543 nan 8.310 nan 0.000 0.500 84 L N 3.017 124.005 121.223 -0.392 0.000 2.482 84 L HA 0.587 4.938 4.340 0.017 0.000 0.269 84 L C -1.420 175.264 176.870 -0.308 0.000 0.967 84 L CA -0.368 54.344 54.840 -0.213 0.000 0.851 84 L CB 1.371 43.324 42.059 -0.177 0.000 1.242 84 L HN 0.452 nan 8.230 nan 0.000 0.404 85 V N 5.089 124.824 119.914 -0.298 0.000 2.481 85 V HA 0.596 4.727 4.120 0.017 0.000 0.286 85 V C -0.041 175.817 176.094 -0.393 0.000 1.042 85 V CA -0.616 61.380 62.300 -0.506 0.000 0.928 85 V CB 1.672 33.040 31.823 -0.758 0.000 0.986 85 V HN 0.714 nan 8.190 nan 0.000 0.462 86 K N 2.856 123.024 120.400 -0.386 0.000 2.435 86 K HA 0.459 4.790 4.320 0.017 0.000 0.251 86 K C -1.398 175.067 176.600 -0.224 0.000 0.954 86 K CA -0.682 55.432 56.287 -0.289 0.000 0.820 86 K CB 2.299 34.714 32.500 -0.142 0.000 1.292 86 K HN 0.561 nan 8.250 nan 0.000 0.436 87 W N 1.351 122.650 121.300 -0.002 0.000 2.190 87 W HA 0.090 4.763 4.660 0.022 0.000 0.330 87 W C 1.336 177.863 176.519 0.012 0.000 1.299 87 W CA 0.054 57.416 57.345 0.028 0.000 1.215 87 W CB 0.497 30.000 29.460 0.070 0.000 1.147 87 W HN 0.794 nan 8.180 nan 0.000 0.563 88 E N 0.859 121.223 120.200 0.273 0.000 2.330 88 E HA 0.013 4.374 4.350 0.017 0.000 0.200 88 E C 0.603 177.301 176.600 0.163 0.000 0.922 88 E CA 0.662 57.162 56.400 0.167 0.000 0.935 88 E CB 0.420 30.182 29.700 0.103 0.000 0.917 88 E HN 0.394 nan 8.360 nan 0.000 0.491 89 S N -1.712 114.109 115.700 0.201 0.000 2.880 89 S HA 0.493 4.974 4.470 0.017 0.000 0.308 89 S C 1.084 175.751 174.600 0.111 0.000 1.195 89 S CA -0.116 58.156 58.200 0.120 0.000 0.866 89 S CB 0.613 63.862 63.200 0.082 0.000 1.254 89 S HN 0.008 nan 8.310 nan 0.000 0.571 90 E N 0.775 120.963 120.200 -0.020 0.000 2.204 90 E HA -0.097 4.264 4.350 0.017 0.000 0.195 90 E C 1.262 177.940 176.600 0.129 0.000 0.990 90 E CA 1.695 58.040 56.400 -0.091 0.000 0.821 90 E CB -0.951 28.678 29.700 -0.117 0.000 0.750 90 E HN 0.582 nan 8.360 nan 0.000 0.477 91 N N -0.579 118.207 118.700 0.144 0.000 2.280 91 N HA 0.105 4.855 4.740 0.017 0.000 0.192 91 N C 0.123 175.818 175.510 0.308 0.000 1.109 91 N CA 0.321 53.464 53.050 0.155 0.000 0.855 91 N CB 0.815 39.331 38.487 0.049 0.000 0.974 91 N HN 0.439 nan 8.380 nan 0.000 0.482 92 K N 1.023 121.649 120.400 0.377 0.000 2.498 92 K HA 0.401 4.732 4.320 0.017 0.000 0.254 92 K C -1.313 175.505 176.600 0.363 0.000 0.933 92 K CA -0.610 55.898 56.287 0.369 0.000 0.806 92 K CB 1.865 34.493 32.500 0.213 0.000 1.301 92 K HN -0.079 nan 8.250 nan 0.000 0.432 93 M N 1.486 121.223 119.600 0.227 0.000 2.530 93 M HA 0.618 5.108 4.480 0.017 0.000 0.307 93 M C -1.588 174.647 176.300 -0.109 0.000 1.161 93 M CA -0.937 54.373 55.300 0.016 0.000 0.903 93 M CB 2.147 34.626 32.600 -0.203 0.000 1.711 93 M HN 0.189 nan 8.290 nan 0.000 0.451 94 V N 1.724 121.484 119.914 -0.258 0.000 2.656 94 V HA 0.589 4.720 4.120 0.017 0.000 0.307 94 V C -1.138 174.580 176.094 -0.627 0.000 1.051 94 V CA -0.647 61.442 62.300 -0.352 0.000 0.893 94 V CB 1.833 33.536 31.823 -0.200 0.000 0.999 94 V HN 1.080 nan 8.190 nan 0.000 0.426 95 C N 4.286 123.032 119.300 -0.922 0.000 2.369 95 C HA 0.702 5.172 4.460 0.017 0.000 0.322 95 C C -0.395 174.176 174.990 -0.699 0.000 1.258 95 C CA -0.399 57.968 59.018 -1.085 0.000 1.487 95 C CB 0.667 27.072 27.740 -2.225 0.000 2.165 95 C HN 0.922 nan 8.230 nan 0.000 0.483 96 E N 3.744 123.660 120.200 -0.473 0.000 2.231 96 E HA 0.421 4.781 4.350 0.017 0.000 0.277 96 E C -0.742 175.674 176.600 -0.306 0.000 0.999 96 E CA -0.156 56.051 56.400 -0.321 0.000 0.827 96 E CB 1.582 31.147 29.700 -0.226 0.000 1.101 96 E HN 0.726 nan 8.360 nan 0.000 0.393 97 Q N 0.400 120.066 119.800 -0.223 0.000 2.365 97 Q HA 0.653 5.003 4.340 0.017 0.000 0.269 97 Q C -0.413 175.503 176.000 -0.140 0.000 1.061 97 Q CA -0.752 54.936 55.803 -0.191 0.000 0.816 97 Q CB 2.014 30.674 28.738 -0.131 0.000 1.325 97 Q HN 0.456 nan 8.270 nan 0.000 0.446 98 K N 2.214 122.532 120.400 -0.137 0.000 2.471 98 K HA 0.483 4.814 4.320 0.017 0.000 0.252 98 K C -0.814 175.734 176.600 -0.088 0.000 0.938 98 K CA -0.656 55.571 56.287 -0.100 0.000 0.796 98 K CB 0.924 33.365 32.500 -0.098 0.000 1.161 98 K HN 0.614 nan 8.250 nan 0.000 0.425 99 L N 2.968 124.152 121.223 -0.065 0.000 2.485 99 L HA 0.163 4.513 4.340 0.017 0.000 0.275 99 L C 1.751 178.591 176.870 -0.049 0.000 1.207 99 L CA -0.318 54.491 54.840 -0.053 0.000 0.855 99 L CB 0.485 42.520 42.059 -0.039 0.000 1.114 99 L HN 0.762 nan 8.230 nan 0.000 0.485 100 L N 1.505 122.701 121.223 -0.044 0.000 2.093 100 L HA -0.053 4.298 4.340 0.017 0.000 0.208 100 L C 0.951 177.805 176.870 -0.028 0.000 1.085 100 L CA 1.409 56.227 54.840 -0.037 0.000 0.755 100 L CB -0.284 41.757 42.059 -0.029 0.000 0.904 100 L HN 0.574 nan 8.230 nan 0.000 0.435 101 K N -1.068 119.317 120.400 -0.025 0.000 2.464 101 K HA 0.492 4.822 4.320 0.017 0.000 0.253 101 K C -0.151 176.436 176.600 -0.021 0.000 0.933 101 K CA 0.146 56.421 56.287 -0.020 0.000 0.801 101 K CB 2.040 34.531 32.500 -0.015 0.000 1.271 101 K HN 0.070 nan 8.250 nan 0.000 0.430 102 G N 2.099 110.887 108.800 -0.020 0.000 2.593 102 G HA2 -0.218 3.752 3.960 0.017 0.000 0.237 102 G HA3 -0.218 3.752 3.960 0.017 0.000 0.237 102 G C -1.033 173.854 174.900 -0.022 0.000 1.312 102 G CA -0.313 44.776 45.100 -0.019 0.000 0.896 102 G HN 0.586 nan 8.290 nan 0.000 0.574 103 E N -1.126 119.061 120.200 -0.021 0.000 2.429 103 E HA 0.677 5.038 4.350 0.017 0.000 0.276 103 E C 0.115 176.701 176.600 -0.023 0.000 0.953 103 E CA -0.459 55.927 56.400 -0.023 0.000 0.787 103 E CB 2.124 31.812 29.700 -0.021 0.000 1.307 103 E HN 1.666 nan 8.360 nan 0.000 0.458 104 G N 0.912 109.698 108.800 -0.024 0.000 2.349 104 G HA2 0.371 4.341 3.960 0.017 0.000 0.294 104 G HA3 0.371 4.341 3.960 0.017 0.000 0.294 104 G C -2.809 172.077 174.900 -0.024 0.000 1.380 104 G CA -0.843 44.243 45.100 -0.023 0.000 0.811 104 G HN 0.396 nan 8.290 nan 0.000 0.519 105 P HA 0.254 nan 4.420 nan 0.000 0.269 105 P C -0.494 176.790 177.300 -0.026 0.000 1.215 105 P CA -0.230 62.857 63.100 -0.022 0.000 0.780 105 P CB 0.989 32.678 31.700 -0.019 0.000 0.898 106 K N 1.242 121.625 120.400 -0.028 0.000 2.379 106 K HA 0.222 4.553 4.320 0.017 0.000 0.284 106 K C 0.024 176.605 176.600 -0.030 0.000 1.044 106 K CA -0.142 56.124 56.287 -0.036 0.000 0.974 106 K CB 0.121 32.598 32.500 -0.039 0.000 0.962 106 K HN 0.636 nan 8.250 nan 0.000 0.474 107 T N 0.273 114.806 114.554 -0.034 0.000 2.912 107 T HA 0.638 4.999 4.350 0.017 0.000 0.288 107 T C -0.463 174.214 174.700 -0.040 0.000 1.030 107 T CA -0.822 61.267 62.100 -0.018 0.000 1.020 107 T CB 1.640 70.510 68.868 0.003 0.000 1.056 107 T HN 0.589 nan 8.240 nan 0.000 0.480 108 S N 0.832 116.524 115.700 -0.012 0.000 2.656 108 S HA 0.851 5.332 4.470 0.017 0.000 0.273 108 S C -1.631 173.015 174.600 0.077 0.000 1.168 108 S CA -1.174 56.985 58.200 -0.068 0.000 0.817 108 S CB 1.516 64.651 63.200 -0.109 0.000 1.146 108 S HN 1.295 nan 8.310 nan 0.000 0.475 109 W N 0.099 121.353 121.300 -0.077 0.000 3.118 109 W HA 0.706 5.374 4.660 0.014 0.000 0.328 109 W C -1.584 174.887 176.519 -0.080 0.000 1.239 109 W CA -0.544 56.762 57.345 -0.066 0.000 1.176 109 W CB 0.809 30.228 29.460 -0.069 0.000 1.433 109 W HN 1.086 nan 8.180 nan 0.000 0.562 110 T N -0.094 114.690 114.554 0.383 0.000 2.906 110 T HA 0.737 5.097 4.350 0.017 0.000 0.295 110 T C -1.113 173.804 174.700 0.362 0.000 1.061 110 T CA -0.993 61.270 62.100 0.271 0.000 1.000 110 T CB 2.854 71.794 68.868 0.119 0.000 1.103 110 T HN 0.588 nan 8.240 nan 0.000 0.486 111 R N 0.994 121.677 120.500 0.304 0.000 2.532 111 R HA 0.615 4.965 4.340 0.017 0.000 0.297 111 R C -1.034 175.453 176.300 0.313 0.000 0.984 111 R CA -0.736 55.492 56.100 0.214 0.000 0.884 111 R CB 2.194 32.538 30.300 0.074 0.000 1.182 111 R HN 0.868 nan 8.270 nan 0.000 0.442 112 E N 4.123 124.493 120.200 0.282 0.000 2.314 112 E HA 0.323 4.683 4.350 0.017 0.000 0.272 112 E C -1.302 175.354 176.600 0.093 0.000 0.884 112 E CA -0.690 55.862 56.400 0.254 0.000 0.753 112 E CB 1.619 31.411 29.700 0.153 0.000 1.213 112 E HN 0.386 nan 8.360 nan 0.000 0.432 113 L N 3.441 124.628 121.223 -0.059 0.000 2.275 113 L HA 0.367 4.717 4.340 0.017 0.000 0.288 113 L C 0.670 177.520 176.870 -0.034 0.000 1.046 113 L CA -0.625 54.121 54.840 -0.157 0.000 0.805 113 L CB 1.368 43.213 42.059 -0.356 0.000 1.193 113 L HN 0.669 nan 8.230 nan 0.000 0.426 114 T N -1.296 113.263 114.554 0.009 0.000 2.816 114 T HA 0.155 4.516 4.350 0.017 0.000 0.282 114 T C 1.313 176.028 174.700 0.024 0.000 0.993 114 T CA 0.068 62.184 62.100 0.028 0.000 0.994 114 T CB 0.902 69.797 68.868 0.045 0.000 1.025 114 T HN 0.654 nan 8.240 nan 0.000 0.529 115 N N 0.492 119.206 118.700 0.024 0.000 2.132 115 N HA -0.173 4.578 4.740 0.017 0.000 0.191 115 N C 1.414 176.941 175.510 0.027 0.000 1.015 115 N CA 1.829 54.892 53.050 0.021 0.000 0.864 115 N CB -1.002 37.496 38.487 0.019 0.000 1.006 115 N HN 0.835 nan 8.380 nan 0.000 0.430 116 D N -1.108 119.315 120.400 0.038 0.000 2.325 116 D HA 0.246 4.896 4.640 0.017 0.000 0.225 116 D C 1.261 177.600 176.300 0.066 0.000 1.096 116 D CA 0.825 54.851 54.000 0.044 0.000 0.844 116 D CB -0.142 40.684 40.800 0.043 0.000 0.925 116 D HN 0.660 nan 8.370 nan 0.000 0.513 117 G N 1.558 110.410 108.800 0.087 0.000 2.141 117 G HA2 -0.247 3.723 3.960 0.017 0.000 0.242 117 G HA3 -0.247 3.723 3.960 0.017 0.000 0.242 117 G C 0.162 175.224 174.900 0.271 0.000 0.982 117 G CA -0.164 45.021 45.100 0.143 0.000 0.662 117 G HN 0.347 nan 8.290 nan 0.000 0.527 118 E N -0.844 119.485 120.200 0.216 0.000 2.283 118 E HA 0.650 5.010 4.350 0.017 0.000 0.267 118 E C -0.456 176.233 176.600 0.148 0.000 1.045 118 E CA -0.916 55.641 56.400 0.261 0.000 0.884 118 E CB 1.877 31.671 29.700 0.156 0.000 1.106 118 E HN 0.226 nan 8.360 nan 0.000 0.408 119 L N 2.725 123.969 121.223 0.035 0.000 2.333 119 L HA 0.459 4.809 4.340 0.017 0.000 0.280 119 L C -1.372 175.507 176.870 0.015 0.000 1.004 119 L CA -0.164 54.526 54.840 -0.250 0.000 0.820 119 L CB 0.955 42.426 42.059 -0.979 0.000 1.247 119 L HN 0.438 nan 8.230 nan 0.000 0.416 120 I N 5.848 126.441 120.570 0.037 0.000 2.406 120 I HA 0.356 4.536 4.170 0.017 0.000 0.290 120 I C -0.989 175.186 176.117 0.097 0.000 0.999 120 I CA -0.802 60.555 61.300 0.095 0.000 1.124 120 I CB 1.862 39.908 38.000 0.077 0.000 1.289 120 I HN 0.487 nan 8.210 nan 0.000 0.441 121 L N 7.296 128.595 121.223 0.128 0.000 2.296 121 L HA 0.623 4.974 4.340 0.017 0.000 0.286 121 L C 0.111 177.043 176.870 0.104 0.000 1.023 121 L CA 0.293 55.190 54.840 0.094 0.000 0.812 121 L CB 1.609 43.714 42.059 0.077 0.000 1.223 121 L HN 0.726 nan 8.230 nan 0.000 0.421 122 T N 2.878 117.506 114.554 0.123 0.000 2.912 122 T HA 0.772 5.133 4.350 0.017 0.000 0.288 122 T C -0.386 174.406 174.700 0.155 0.000 1.030 122 T CA -0.798 61.373 62.100 0.118 0.000 1.020 122 T CB 1.276 70.203 68.868 0.098 0.000 1.056 122 T HN 0.609 nan 8.240 nan 0.000 0.480 123 M N 2.069 121.748 119.600 0.131 0.000 2.326 123 M HA 0.467 4.958 4.480 0.017 0.000 0.292 123 M C -1.041 175.320 176.300 0.102 0.000 1.081 123 M CA -0.578 54.810 55.300 0.147 0.000 0.919 123 M CB 2.931 35.616 32.600 0.143 0.000 1.634 123 M HN 0.730 nan 8.290 nan 0.000 0.451 124 T N 1.836 116.440 114.554 0.083 0.000 2.893 124 T HA 0.910 5.270 4.350 0.017 0.000 0.293 124 T C -1.228 173.490 174.700 0.029 0.000 1.027 124 T CA -0.753 61.375 62.100 0.047 0.000 0.988 124 T CB 2.033 70.919 68.868 0.031 0.000 1.043 124 T HN 0.769 nan 8.240 nan 0.000 0.461 125 A N 2.341 125.171 122.820 0.016 0.000 2.566 125 A HA 0.711 5.042 4.320 0.017 0.000 0.297 125 A C -0.357 177.225 177.584 -0.003 0.000 1.059 125 A CA -0.623 51.415 52.037 0.002 0.000 0.691 125 A CB 0.938 19.938 19.000 -0.000 0.000 1.282 125 A HN 0.781 nan 8.150 nan 0.000 0.401 126 D N -0.172 120.223 120.400 -0.008 0.000 3.452 126 D HA -0.297 4.354 4.640 0.017 0.000 0.164 126 D C 1.195 177.492 176.300 -0.005 0.000 1.074 126 D CA 3.411 57.405 54.000 -0.009 0.000 1.069 126 D CB -0.536 40.257 40.800 -0.011 0.000 0.527 126 D HN 1.125 nan 8.370 nan 0.000 0.558 127 D N -0.435 119.962 120.400 -0.005 0.000 2.328 127 D HA 0.394 5.045 4.640 0.017 0.000 0.226 127 D C 0.470 176.772 176.300 0.003 0.000 1.066 127 D CA 0.815 54.814 54.000 -0.002 0.000 0.861 127 D CB 0.036 40.834 40.800 -0.003 0.000 0.912 127 D HN 0.253 nan 8.370 nan 0.000 0.521 128 V N 0.567 120.484 119.914 0.004 0.000 2.495 128 V HA 0.552 4.683 4.120 0.017 0.000 0.298 128 V C -0.302 175.804 176.094 0.021 0.000 1.031 128 V CA -0.885 61.421 62.300 0.010 0.000 0.871 128 V CB 1.897 33.722 31.823 0.002 0.000 0.988 128 V HN 0.204 nan 8.190 nan 0.000 0.432 129 V N 3.661 123.592 119.914 0.028 0.000 2.378 129 V HA 0.329 4.459 4.120 0.017 0.000 0.288 129 V C 0.010 176.136 176.094 0.053 0.000 1.016 129 V CA -0.553 61.772 62.300 0.042 0.000 0.840 129 V CB 1.604 33.450 31.823 0.038 0.000 0.994 129 V HN 1.045 nan 8.190 nan 0.000 0.431 130 C N 5.017 124.362 119.300 0.075 0.000 2.435 130 C HA 0.718 5.189 4.460 0.017 0.000 0.375 130 C C 0.622 175.662 174.990 0.084 0.000 1.281 130 C CA 0.240 59.318 59.018 0.099 0.000 1.963 130 C CB -0.157 27.681 27.740 0.164 0.000 2.490 130 C HN 0.953 nan 8.230 nan 0.000 0.557 131 T N 6.634 121.226 114.554 0.062 0.000 2.824 131 T HA 0.517 4.878 4.350 0.017 0.000 0.282 131 T C -0.570 174.138 174.700 0.013 0.000 0.993 131 T CA -0.405 61.723 62.100 0.046 0.000 0.967 131 T CB 0.820 69.710 68.868 0.036 0.000 0.960 131 T HN 0.739 nan 8.240 nan 0.000 0.441 132 R N 1.928 122.433 120.500 0.009 0.000 2.480 132 R HA 0.683 5.034 4.340 0.017 0.000 0.306 132 R C -1.252 174.991 176.300 -0.094 0.000 0.958 132 R CA -0.789 55.249 56.100 -0.102 0.000 0.861 132 R CB 2.067 32.306 30.300 -0.102 0.000 1.171 132 R HN 0.351 nan 8.270 nan 0.000 0.445 133 V N 4.161 123.943 119.914 -0.220 0.000 2.459 133 V HA 0.465 4.596 4.120 0.017 0.000 0.295 133 V C -0.953 175.005 176.094 -0.226 0.000 1.029 133 V CA -0.756 61.490 62.300 -0.089 0.000 0.874 133 V CB 1.099 32.902 31.823 -0.033 0.000 0.985 133 V HN 0.597 nan 8.190 nan 0.000 0.438 134 Y N 2.492 122.824 120.300 0.054 0.000 2.570 134 Y HA 0.784 5.343 4.550 0.016 0.000 0.345 134 Y C -0.052 176.029 175.900 0.303 0.000 1.014 134 Y CA -1.036 57.159 58.100 0.158 0.000 1.063 134 Y CB 2.192 40.754 38.460 0.170 0.000 1.272 134 Y HN 0.356 nan 8.280 nan 0.000 0.477 135 V N 1.764 121.996 119.914 0.529 0.000 2.823 135 V HA 0.469 4.600 4.120 0.017 0.000 0.312 135 V C -0.672 175.590 176.094 0.281 0.000 1.072 135 V CA -1.235 61.311 62.300 0.409 0.000 0.937 135 V CB 2.229 34.167 31.823 0.192 0.000 1.013 135 V HN 0.695 nan 8.190 nan 0.000 0.430 136 R N 2.804 123.218 120.500 -0.142 0.000 2.316 136 R HA 0.265 4.615 4.340 0.017 0.000 0.314 136 R C 0.216 176.346 176.300 -0.282 0.000 1.069 136 R CA -0.061 55.639 56.100 -0.665 0.000 0.959 136 R CB 0.657 30.374 30.300 -0.972 0.000 0.987 136 R HN 0.863 nan 8.270 nan 0.000 0.446 137 E N 0.000 120.064 120.200 -0.226 0.000 2.725 137 E HA 0.000 4.360 4.350 0.017 0.000 0.291 137 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 137 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440