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 2nol_1_A DATA FIRST_RESID 9 DATA SEQUENCE SEFGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT QVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPCPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.537 174.600 -0.106 0.000 1.055 9 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 9 S CB 0.000 63.242 63.200 0.069 0.000 0.593 10 E N 3.607 123.613 120.200 -0.323 0.000 2.511 10 E HA 0.061 4.408 4.350 -0.005 0.000 0.196 10 E C -0.341 175.904 176.600 -0.592 0.000 1.066 10 E CA 0.397 56.503 56.400 -0.490 0.000 0.871 10 E CB -0.198 29.111 29.700 -0.651 0.000 0.863 10 E HN 0.536 nan 8.360 nan 0.000 0.520 11 F N 0.475 120.447 119.950 0.037 0.000 2.523 11 F HA 0.557 5.081 4.527 -0.004 0.000 0.329 11 F C 1.283 177.113 175.800 0.050 0.000 1.061 11 F CA 0.087 58.106 58.000 0.032 0.000 0.967 11 F CB 1.800 40.813 39.000 0.022 0.000 1.218 11 F HN 0.112 nan 8.300 nan 0.000 0.480 12 G N 0.500 109.453 108.800 0.255 0.000 2.741 12 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.222 12 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.222 12 G C -1.272 173.703 174.900 0.124 0.000 1.364 12 G CA -0.980 44.228 45.100 0.181 0.000 0.866 12 G HN 0.857 nan 8.290 nan 0.000 0.555 13 H N 0.853 119.989 119.070 0.110 0.000 2.764 13 H HA 0.499 5.052 4.556 -0.005 0.000 0.341 13 H C 1.447 176.907 175.328 0.220 0.000 1.072 13 H CA 0.456 56.593 56.048 0.147 0.000 1.444 13 H CB 0.502 30.342 29.762 0.130 0.000 1.458 13 H HN 0.613 nan 8.280 nan 0.000 0.572 14 R N 1.091 121.854 120.500 0.439 0.000 2.577 14 R HA 0.416 4.753 4.340 -0.005 0.000 0.269 14 R C -0.129 176.497 176.300 0.544 0.000 1.084 14 R CA -0.419 55.924 56.100 0.405 0.000 1.163 14 R CB 0.729 31.199 30.300 0.284 0.000 1.100 14 R HN 0.788 nan 8.270 nan 0.000 0.547 15 T N -1.556 113.296 114.554 0.496 0.000 2.909 15 T HA 0.173 4.521 4.350 -0.005 0.000 0.299 15 T C 0.543 175.376 174.700 0.222 0.000 1.073 15 T CA -0.942 61.310 62.100 0.254 0.000 0.999 15 T CB 1.450 70.161 68.868 -0.261 0.000 1.098 15 T HN 0.386 nan 8.240 nan 0.000 0.477 16 L N 2.275 123.310 121.223 -0.314 0.000 2.051 16 L HA -0.013 4.324 4.340 -0.005 0.000 0.214 16 L C 2.659 179.318 176.870 -0.352 0.000 1.076 16 L CA 2.796 57.043 54.840 -0.987 0.000 0.758 16 L CB -1.156 40.297 42.059 -1.010 0.000 0.890 16 L HN 0.981 nan 8.230 nan 0.000 0.433 17 A N -1.604 121.121 122.820 -0.159 0.000 1.897 17 A HA -0.070 4.247 4.320 -0.005 0.000 0.215 17 A C 2.511 180.086 177.584 -0.014 0.000 1.181 17 A CA 1.903 53.890 52.037 -0.082 0.000 0.620 17 A CB -1.177 17.788 19.000 -0.059 0.000 0.821 17 A HN 0.585 nan 8.150 nan 0.000 0.443 18 S N -0.451 115.270 115.700 0.035 0.000 2.355 18 S HA 0.038 4.505 4.470 -0.005 0.000 0.222 18 S C 1.409 176.071 174.600 0.103 0.000 1.031 18 S CA 1.838 60.081 58.200 0.071 0.000 0.993 18 S CB -0.552 62.704 63.200 0.094 0.000 0.859 18 S HN 0.880 nan 8.310 nan 0.000 0.453 19 T N -1.442 113.230 114.554 0.197 0.000 3.542 19 T HA 0.596 4.943 4.350 -0.005 0.000 0.276 19 T C -2.383 172.493 174.700 0.293 0.000 1.412 19 T CA -1.274 60.941 62.100 0.192 0.000 1.664 19 T CB 1.323 70.281 68.868 0.150 0.000 0.863 19 T HN -0.039 nan 8.240 nan 0.000 0.661 20 P HA -0.219 nan 4.420 nan 0.000 0.217 20 P C 1.897 179.329 177.300 0.220 0.000 1.162 20 P CA 1.953 65.149 63.100 0.161 0.000 0.901 20 P CB -0.087 31.645 31.700 0.053 0.000 0.793 21 A N -1.185 121.715 122.820 0.133 0.000 2.076 21 A HA -0.152 4.166 4.320 -0.005 0.000 0.220 21 A C 1.700 179.330 177.584 0.077 0.000 1.160 21 A CA 1.384 53.474 52.037 0.088 0.000 0.653 21 A CB -1.250 17.773 19.000 0.038 0.000 0.801 21 A HN 0.105 nan 8.150 nan 0.000 0.455 22 L N -2.424 118.851 121.223 0.087 0.000 2.592 22 L HA 0.164 4.501 4.340 -0.005 0.000 0.227 22 L C -0.319 176.455 176.870 -0.160 0.000 1.127 22 L CA 0.097 54.879 54.840 -0.097 0.000 0.884 22 L CB -1.465 40.439 42.059 -0.258 0.000 1.065 22 L HN 0.499 nan 8.230 nan 0.000 0.457 23 W N 0.021 121.326 121.300 0.009 0.000 2.627 23 W HA 0.668 5.324 4.660 -0.006 0.000 0.339 23 W C 0.066 176.641 176.519 0.093 0.000 1.058 23 W CA -0.584 56.802 57.345 0.069 0.000 1.223 23 W CB 1.366 30.890 29.460 0.106 0.000 1.389 23 W HN -0.108 nan 8.180 nan 0.000 0.541 24 A N 1.343 124.382 122.820 0.365 0.000 2.454 24 A HA 0.864 5.181 4.320 -0.005 0.000 0.302 24 A C -0.815 176.912 177.584 0.238 0.000 1.079 24 A CA -0.673 51.511 52.037 0.244 0.000 0.731 24 A CB 1.342 20.441 19.000 0.166 0.000 1.299 24 A HN 0.421 nan 8.150 nan 0.000 0.413 25 S N -0.035 115.741 115.700 0.126 0.000 2.681 25 S HA 0.764 5.231 4.470 -0.005 0.000 0.299 25 S C -0.571 174.011 174.600 -0.030 0.000 1.113 25 S CA -0.342 57.847 58.200 -0.018 0.000 1.013 25 S CB 0.952 64.092 63.200 -0.101 0.000 1.076 25 S HN 0.518 nan 8.310 nan 0.000 0.534 26 I N 2.383 122.893 120.570 -0.099 0.000 2.500 26 I HA 0.302 4.469 4.170 -0.005 0.000 0.286 26 I C -2.742 173.303 176.117 -0.120 0.000 1.063 26 I CA -2.452 58.800 61.300 -0.080 0.000 1.062 26 I CB 2.293 40.247 38.000 -0.076 0.000 1.223 26 I HN 0.294 nan 8.210 nan 0.000 0.435 27 P HA -0.024 nan 4.420 nan 0.000 0.262 27 P C -0.819 176.418 177.300 -0.106 0.000 1.199 27 P CA 0.133 63.177 63.100 -0.093 0.000 0.763 27 P CB 0.220 31.882 31.700 -0.063 0.000 0.790 28 C N 7.003 126.228 119.300 -0.125 0.000 3.029 28 C HA 0.338 4.795 4.460 -0.005 0.000 0.396 28 C C -2.787 172.125 174.990 -0.131 0.000 1.072 28 C CA -1.777 57.160 59.018 -0.134 0.000 1.269 28 C CB 0.811 28.445 27.740 -0.176 0.000 1.684 28 C HN 0.457 nan 8.230 nan 0.000 0.510 29 P HA 0.238 nan 4.420 nan 0.000 0.274 29 P C 0.487 177.720 177.300 -0.113 0.000 1.231 29 P CA 0.092 63.132 63.100 -0.101 0.000 0.790 29 P CB 0.824 32.471 31.700 -0.089 0.000 0.951 30 R N 1.057 121.496 120.500 -0.101 0.000 2.200 30 R HA -0.091 4.246 4.340 -0.005 0.000 0.234 30 R C 2.168 178.398 176.300 -0.116 0.000 1.127 30 R CA 1.831 57.868 56.100 -0.105 0.000 0.989 30 R CB -0.548 29.703 30.300 -0.082 0.000 0.869 30 R HN 0.630 nan 8.270 nan 0.000 0.459 31 S N 0.362 115.990 115.700 -0.120 0.000 2.474 31 S HA -0.055 4.413 4.470 -0.005 0.000 0.235 31 S C 1.463 175.949 174.600 -0.191 0.000 0.997 31 S CA 0.726 58.834 58.200 -0.154 0.000 0.949 31 S CB 0.171 63.290 63.200 -0.136 0.000 0.766 31 S HN 0.211 nan 8.310 nan 0.000 0.517 32 E N 0.169 120.279 120.200 -0.150 0.000 2.460 32 E HA 0.394 4.741 4.350 -0.005 0.000 0.200 32 E C -0.344 176.188 176.600 -0.113 0.000 1.011 32 E CA 0.065 56.387 56.400 -0.130 0.000 0.912 32 E CB 0.789 30.424 29.700 -0.108 0.000 0.953 32 E HN 0.507 nan 8.360 nan 0.000 0.494 33 L N 0.223 121.364 121.223 -0.136 0.000 2.705 33 L HA 0.336 4.674 4.340 -0.005 0.000 0.260 33 L C -1.900 174.876 176.870 -0.157 0.000 0.921 33 L CA -0.250 54.498 54.840 -0.155 0.000 0.948 33 L CB 1.614 43.520 42.059 -0.255 0.000 1.427 33 L HN -0.327 nan 8.230 nan 0.000 0.432 34 R N 5.515 125.935 120.500 -0.133 0.000 2.407 34 R HA 0.433 4.771 4.340 -0.005 0.000 0.298 34 R C 0.768 176.956 176.300 -0.185 0.000 1.166 34 R CA -0.510 55.517 56.100 -0.123 0.000 1.006 34 R CB 1.125 31.387 30.300 -0.064 0.000 1.145 34 R HN 0.900 nan 8.270 nan 0.000 0.538 35 L N 1.237 122.304 121.223 -0.259 0.000 2.021 35 L HA -0.298 4.039 4.340 -0.005 0.000 0.215 35 L C 1.864 178.334 176.870 -0.666 0.000 1.074 35 L CA 1.950 56.508 54.840 -0.471 0.000 0.760 35 L CB -0.213 41.551 42.059 -0.491 0.000 0.889 35 L HN 0.546 nan 8.230 nan 0.000 0.433 36 D N -0.092 120.091 120.400 -0.362 0.000 2.350 36 D HA -0.167 4.470 4.640 -0.005 0.000 0.216 36 D C 1.872 178.095 176.300 -0.128 0.000 0.968 36 D CA 1.002 54.887 54.000 -0.191 0.000 0.894 36 D CB -0.072 40.845 40.800 0.195 0.000 0.909 36 D HN 0.423 nan 8.370 nan 0.000 0.520 37 L N -0.100 121.050 121.223 -0.123 0.000 2.590 37 L HA 0.110 4.447 4.340 -0.005 0.000 0.227 37 L C 2.042 178.863 176.870 -0.082 0.000 1.099 37 L CA -0.039 54.786 54.840 -0.024 0.000 0.872 37 L CB 0.673 42.773 42.059 0.069 0.000 1.088 37 L HN -0.096 nan 8.230 nan 0.000 0.479 38 V N -0.415 119.387 119.914 -0.188 0.000 2.599 38 V HA -0.041 4.077 4.120 -0.005 0.000 0.237 38 V C 2.162 178.099 176.094 -0.262 0.000 1.081 38 V CA 0.545 62.728 62.300 -0.195 0.000 1.107 38 V CB 0.055 31.778 31.823 -0.166 0.000 0.808 38 V HN 0.205 nan 8.190 nan 0.000 0.486 39 L N 1.383 122.352 121.223 -0.424 0.000 2.127 39 L HA -0.053 4.284 4.340 -0.005 0.000 0.211 39 L C -0.466 176.320 176.870 -0.139 0.000 1.089 39 L CA 1.531 56.141 54.840 -0.383 0.000 0.757 39 L CB -1.473 40.199 42.059 -0.645 0.000 0.899 39 L HN 0.436 nan 8.230 nan 0.000 0.434 40 P HA 0.133 nan 4.420 nan 0.000 0.278 40 P C 0.329 177.651 177.300 0.036 0.000 1.502 40 P CA 0.255 63.407 63.100 0.086 0.000 1.114 40 P CB 0.718 32.581 31.700 0.271 0.000 1.541 41 S N 0.049 115.726 115.700 -0.039 0.000 2.622 41 S HA 0.393 4.861 4.470 -0.005 0.000 0.236 41 S C 1.466 176.095 174.600 0.048 0.000 0.956 41 S CA 0.321 58.533 58.200 0.021 0.000 0.971 41 S CB -0.508 62.702 63.200 0.017 0.000 0.782 41 S HN 0.386 nan 8.310 nan 0.000 0.468 42 G N 1.495 110.192 108.800 -0.172 0.000 2.137 42 G HA2 -0.278 3.680 3.960 -0.005 0.000 0.237 42 G HA3 -0.278 3.680 3.960 -0.005 0.000 0.237 42 G C 0.539 175.201 174.900 -0.396 0.000 1.002 42 G CA 0.427 45.307 45.100 -0.367 0.000 0.702 42 G HN 0.510 nan 8.290 nan 0.000 0.515 43 Q N -0.657 118.923 119.800 -0.366 0.000 2.252 43 Q HA 0.303 4.640 4.340 -0.005 0.000 0.195 43 Q C 1.449 177.321 176.000 -0.213 0.000 0.974 43 Q CA 1.013 56.727 55.803 -0.149 0.000 0.846 43 Q CB 0.312 28.932 28.738 -0.196 0.000 0.943 43 Q HN 0.504 nan 8.270 nan 0.000 0.516 44 S N -0.854 114.683 115.700 -0.271 0.000 2.501 44 S HA 0.387 4.854 4.470 -0.005 0.000 0.301 44 S C -0.600 173.873 174.600 -0.212 0.000 1.096 44 S CA -0.676 57.482 58.200 -0.070 0.000 1.063 44 S CB 0.540 63.902 63.200 0.270 0.000 1.042 44 S HN 0.205 nan 8.310 nan 0.000 0.494 45 F N 2.507 122.526 119.950 0.116 0.000 2.668 45 F HA 0.452 4.977 4.527 -0.004 0.000 0.301 45 F C 1.783 177.677 175.800 0.156 0.000 1.106 45 F CA -0.503 57.570 58.000 0.120 0.000 1.289 45 F CB 0.445 39.459 39.000 0.023 0.000 1.006 45 F HN 0.416 nan 8.300 nan 0.000 0.535 46 R N -0.721 119.960 120.500 0.302 0.000 2.427 46 R HA 0.108 4.446 4.340 -0.005 0.000 0.262 46 R C -1.149 175.089 176.300 -0.104 0.000 0.943 46 R CA 0.079 56.233 56.100 0.090 0.000 1.081 46 R CB -0.180 30.110 30.300 -0.016 0.000 1.166 46 R HN 0.190 nan 8.270 nan 0.000 0.534 47 W N 0.862 122.340 121.300 0.296 0.000 2.587 47 W HA 0.471 5.128 4.660 -0.005 0.000 0.324 47 W C 0.261 177.056 176.519 0.461 0.000 1.040 47 W CA -0.623 56.959 57.345 0.395 0.000 1.222 47 W CB 1.294 30.997 29.460 0.405 0.000 1.381 47 W HN -0.349 nan 8.180 nan 0.000 0.483 48 R N 1.200 122.069 120.500 0.614 0.000 2.686 48 R HA 0.215 4.552 4.340 -0.005 0.000 0.286 48 R C -0.557 175.825 176.300 0.136 0.000 0.969 48 R CA -1.138 55.183 56.100 0.368 0.000 0.898 48 R CB 2.359 32.777 30.300 0.198 0.000 1.183 48 R HN 0.519 nan 8.270 nan 0.000 0.456 49 E N 2.858 122.853 120.200 -0.342 0.000 1.979 49 E HA -0.024 4.323 4.350 -0.005 0.000 0.285 49 E C 0.352 176.754 176.600 -0.329 0.000 1.188 49 E CA -0.183 55.760 56.400 -0.761 0.000 1.214 49 E CB 0.507 29.407 29.700 -1.333 0.000 1.210 49 E HN 0.395 nan 8.360 nan 0.000 0.477 50 Q N 0.438 120.125 119.800 -0.188 0.000 2.181 50 Q HA -0.057 4.280 4.340 -0.005 0.000 0.205 50 Q C 0.177 176.061 176.000 -0.193 0.000 0.980 50 Q CA 0.894 56.549 55.803 -0.245 0.000 0.862 50 Q CB 0.196 28.607 28.738 -0.544 0.000 0.905 50 Q HN 0.227 nan 8.270 nan 0.000 0.429 51 S N 0.901 116.524 115.700 -0.128 0.000 2.542 51 S HA 0.387 4.854 4.470 -0.005 0.000 0.293 51 S C -2.632 171.925 174.600 -0.072 0.000 1.089 51 S CA -1.313 56.824 58.200 -0.106 0.000 0.961 51 S CB 2.361 65.466 63.200 -0.159 0.000 1.062 51 S HN -0.012 nan 8.310 nan 0.000 0.483 52 P HA 0.081 nan 4.420 nan 0.000 0.261 52 P C 0.288 177.666 177.300 0.131 0.000 1.183 52 P CA 0.910 64.006 63.100 -0.006 0.000 0.761 52 P CB 0.228 31.931 31.700 0.005 0.000 0.785 53 A N 2.391 125.253 122.820 0.071 0.000 3.021 53 A HA -0.224 4.094 4.320 -0.005 0.000 0.257 53 A C -0.245 177.421 177.584 0.137 0.000 1.277 53 A CA 1.078 53.209 52.037 0.158 0.000 1.012 53 A CB -2.989 16.097 19.000 0.144 0.000 1.147 53 A HN 0.753 nan 8.150 nan 0.000 0.861 54 H N -2.090 116.943 119.070 -0.061 0.000 2.658 54 H HA 0.563 5.116 4.556 -0.004 0.000 0.337 54 H C -0.751 174.568 175.328 -0.016 0.000 1.009 54 H CA -0.304 55.820 56.048 0.128 0.000 1.231 54 H CB 0.590 30.472 29.762 0.200 0.000 1.508 54 H HN 0.438 nan 8.280 nan 0.000 0.517 55 W N 2.225 123.776 121.300 0.418 0.000 2.475 55 W HA 0.617 5.275 4.660 -0.004 0.000 0.317 55 W C -0.316 176.614 176.519 0.685 0.000 1.046 55 W CA -0.484 57.151 57.345 0.484 0.000 1.215 55 W CB 1.496 31.189 29.460 0.388 0.000 1.335 55 W HN 0.376 nan 8.180 nan 0.000 0.471 56 S N 1.707 117.877 115.700 0.783 0.000 2.503 56 S HA 0.936 5.403 4.470 -0.005 0.000 0.301 56 S C 0.001 174.824 174.600 0.372 0.000 1.087 56 S CA -0.700 57.875 58.200 0.626 0.000 1.042 56 S CB 1.795 65.297 63.200 0.502 0.000 1.043 56 S HN 0.714 nan 8.310 nan 0.000 0.489 57 G N 0.391 109.063 108.800 -0.214 0.000 2.495 57 G HA2 0.489 4.446 3.960 -0.005 0.000 0.294 57 G HA3 0.489 4.446 3.960 -0.005 0.000 0.294 57 G C -1.851 172.632 174.900 -0.695 0.000 1.397 57 G CA -0.529 44.086 45.100 -0.808 0.000 0.790 57 G HN 0.612 nan 8.290 nan 0.000 0.486 58 V N 0.690 120.310 119.914 -0.490 0.000 2.432 58 V HA 0.647 4.764 4.120 -0.005 0.000 0.275 58 V C -0.483 175.499 176.094 -0.188 0.000 1.043 58 V CA -0.482 61.708 62.300 -0.183 0.000 0.925 58 V CB 1.090 32.908 31.823 -0.008 0.000 0.985 58 V HN 0.819 nan 8.190 nan 0.000 0.466 59 L N 5.339 126.572 121.223 0.018 0.000 2.441 59 L HA 0.831 5.169 4.340 -0.005 0.000 0.270 59 L C 0.276 177.193 176.870 0.079 0.000 0.973 59 L CA -0.111 54.684 54.840 -0.074 0.000 0.842 59 L CB 1.072 43.000 42.059 -0.219 0.000 1.239 59 L HN 1.090 nan 8.230 nan 0.000 0.406 60 A N 3.633 126.466 122.820 0.021 0.000 2.739 60 A HA -0.134 4.183 4.320 -0.005 0.000 0.296 60 A C 0.636 178.293 177.584 0.122 0.000 1.488 60 A CA 1.032 53.122 52.037 0.089 0.000 0.746 60 A CB -2.291 16.781 19.000 0.119 0.000 1.047 60 A HN 1.134 nan 8.150 nan 0.000 0.477 61 D N -1.795 118.666 120.400 0.102 0.000 2.837 61 D HA -0.182 4.455 4.640 -0.005 0.000 0.230 61 D C 0.171 176.518 176.300 0.077 0.000 1.152 61 D CA 2.073 56.127 54.000 0.090 0.000 0.736 61 D CB -1.104 39.744 40.800 0.080 0.000 1.084 61 D HN 1.016 nan 8.370 nan 0.000 0.429 62 Q N -1.219 118.644 119.800 0.105 0.000 2.462 62 Q HA 0.565 4.903 4.340 -0.005 0.000 0.285 62 Q C -0.691 175.339 176.000 0.050 0.000 1.035 62 Q CA -0.901 54.927 55.803 0.041 0.000 0.799 62 Q CB 2.633 31.380 28.738 0.016 0.000 1.452 62 Q HN -0.046 nan 8.270 nan 0.000 0.404 63 V N 0.902 120.755 119.914 -0.102 0.000 2.481 63 V HA 0.467 4.585 4.120 -0.005 0.000 0.286 63 V C -1.026 175.061 176.094 -0.011 0.000 1.042 63 V CA -0.236 61.968 62.300 -0.161 0.000 0.928 63 V CB 0.513 32.016 31.823 -0.533 0.000 0.986 63 V HN 0.617 nan 8.190 nan 0.000 0.462 64 W N 1.318 122.645 121.300 0.046 0.000 2.975 64 W HA 0.715 5.372 4.660 -0.005 0.000 0.342 64 W C -0.333 176.411 176.519 0.376 0.000 1.168 64 W CA -0.512 56.973 57.345 0.233 0.000 1.141 64 W CB 2.044 31.679 29.460 0.293 0.000 1.445 64 W HN 0.352 nan 8.180 nan 0.000 0.560 65 T N 2.568 117.521 114.554 0.666 0.000 2.928 65 T HA 0.682 5.029 4.350 -0.005 0.000 0.296 65 T C -0.993 174.120 174.700 0.689 0.000 1.000 65 T CA -0.636 61.866 62.100 0.670 0.000 0.989 65 T CB 0.728 69.957 68.868 0.602 0.000 1.005 65 T HN 0.140 nan 8.240 nan 0.000 0.442 66 L N 1.932 123.586 121.223 0.718 0.000 2.354 66 L HA 0.918 5.256 4.340 -0.005 0.000 0.269 66 L C 0.114 177.258 176.870 0.456 0.000 1.005 66 L CA -0.753 54.430 54.840 0.572 0.000 0.819 66 L CB 2.407 44.661 42.059 0.326 0.000 1.311 66 L HN 0.597 nan 8.230 nan 0.000 0.423 67 T N 0.896 115.613 114.554 0.272 0.000 2.840 67 T HA 0.496 4.843 4.350 -0.005 0.000 0.317 67 T C -1.984 172.743 174.700 0.046 0.000 1.401 67 T CA -0.580 61.517 62.100 -0.006 0.000 1.028 67 T CB 1.837 70.350 68.868 -0.591 0.000 1.317 67 T HN 0.734 nan 8.240 nan 0.000 0.495 68 Q N 0.855 120.665 119.800 0.018 0.000 2.456 68 Q HA 0.790 5.127 4.340 -0.005 0.000 0.283 68 Q C -0.691 175.342 176.000 0.056 0.000 1.084 68 Q CA -1.071 54.760 55.803 0.046 0.000 0.801 68 Q CB 1.993 30.698 28.738 -0.054 0.000 1.434 68 Q HN 0.698 nan 8.270 nan 0.000 0.419 69 T N -3.125 111.480 114.554 0.085 0.000 2.844 69 T HA 0.568 4.915 4.350 -0.005 0.000 0.274 69 T C 1.290 175.990 174.700 -0.000 0.000 0.991 69 T CA 0.064 62.199 62.100 0.058 0.000 0.983 69 T CB 0.627 69.584 68.868 0.149 0.000 1.310 69 T HN 0.748 nan 8.240 nan 0.000 0.596 70 E N 0.232 120.428 120.200 -0.007 0.000 2.097 70 E HA -0.166 4.181 4.350 -0.005 0.000 0.196 70 E C 1.594 178.167 176.600 -0.045 0.000 1.000 70 E CA 1.757 58.141 56.400 -0.028 0.000 0.804 70 E CB -0.738 28.948 29.700 -0.023 0.000 0.740 70 E HN 0.759 nan 8.360 nan 0.000 0.454 71 E N -0.846 119.328 120.200 -0.044 0.000 2.714 71 E HA 0.167 4.514 4.350 -0.005 0.000 0.219 71 E C -0.316 176.223 176.600 -0.101 0.000 0.979 71 E CA -0.018 56.342 56.400 -0.066 0.000 1.092 71 E CB 1.062 30.731 29.700 -0.051 0.000 1.049 71 E HN 0.434 nan 8.360 nan 0.000 0.487 72 Q N 0.555 120.276 119.800 -0.132 0.000 2.389 72 Q HA 0.399 4.736 4.340 -0.005 0.000 0.277 72 Q C -0.988 174.798 176.000 -0.358 0.000 1.082 72 Q CA -0.935 54.703 55.803 -0.274 0.000 0.810 72 Q CB 2.865 31.362 28.738 -0.401 0.000 1.374 72 Q HN 0.023 nan 8.270 nan 0.000 0.422 73 L N 2.949 123.955 121.223 -0.362 0.000 2.276 73 L HA 0.344 4.681 4.340 -0.005 0.000 0.286 73 L C -0.903 175.805 176.870 -0.269 0.000 1.024 73 L CA -0.110 54.569 54.840 -0.269 0.000 0.826 73 L CB 0.437 42.346 42.059 -0.251 0.000 1.211 73 L HN 0.459 nan 8.230 nan 0.000 0.422 74 H N 4.362 123.472 119.070 0.067 0.000 2.562 74 H HA 0.405 4.959 4.556 -0.004 0.000 0.314 74 H C -0.697 174.946 175.328 0.526 0.000 1.079 74 H CA -0.426 55.764 56.048 0.236 0.000 1.349 74 H CB 1.125 30.921 29.762 0.056 0.000 1.432 74 H HN 0.630 nan 8.280 nan 0.000 0.479 75 C N 2.132 121.812 119.300 0.634 0.000 2.561 75 C HA 0.569 5.026 4.460 -0.005 0.000 0.319 75 C C 0.675 175.836 174.990 0.284 0.000 1.198 75 C CA -0.692 58.663 59.018 0.562 0.000 1.665 75 C CB 1.824 29.855 27.740 0.484 0.000 2.258 75 C HN 0.825 nan 8.230 nan 0.000 0.493 76 T N 1.406 115.918 114.554 -0.070 0.000 3.032 76 T HA 0.651 4.998 4.350 -0.005 0.000 0.312 76 T C -1.023 173.238 174.700 -0.732 0.000 1.078 76 T CA -0.195 61.491 62.100 -0.689 0.000 1.028 76 T CB 0.905 68.749 68.868 -1.707 0.000 1.091 76 T HN 0.597 nan 8.240 nan 0.000 0.457 77 V N 4.304 123.605 119.914 -1.022 0.000 2.881 77 V HA 0.644 4.761 4.120 -0.005 0.000 0.316 77 V C -1.323 174.202 176.094 -0.948 0.000 1.070 77 V CA -0.985 60.571 62.300 -1.240 0.000 0.976 77 V CB 1.462 32.448 31.823 -1.394 0.000 1.038 77 V HN 0.886 nan 8.190 nan 0.000 0.446 78 Y N 1.792 121.753 120.300 -0.565 0.000 2.447 78 Y HA 0.656 5.203 4.550 -0.004 0.000 0.325 78 Y C 0.438 176.146 175.900 -0.320 0.000 0.976 78 Y CA -0.586 57.288 58.100 -0.377 0.000 1.280 78 Y CB 1.181 39.439 38.460 -0.336 0.000 1.104 78 Y HN 0.520 nan 8.280 nan 0.000 0.486 84 Q N -0.007 119.761 119.800 -0.055 0.000 2.337 84 Q HA 0.671 5.009 4.340 -0.005 0.000 0.270 84 Q C 0.579 176.526 176.000 -0.087 0.000 1.002 84 Q CA -0.064 55.702 55.803 -0.063 0.000 0.888 84 Q CB -0.338 28.368 28.738 -0.052 0.000 1.222 84 Q HN 2.184 nan 8.270 nan 0.000 0.400 85 A N 2.684 125.443 122.820 -0.102 0.000 2.491 85 A HA 0.550 4.867 4.320 -0.005 0.000 0.261 85 A C 0.547 178.047 177.584 -0.139 0.000 1.101 85 A CA 0.493 52.445 52.037 -0.142 0.000 0.772 85 A CB -0.338 18.571 19.000 -0.153 0.000 1.043 85 A HN 1.889 nan 8.150 nan 0.000 0.501 86 S N 1.562 117.165 115.700 -0.163 0.000 2.651 86 S HA 0.759 5.226 4.470 -0.005 0.000 0.279 86 S C 0.060 174.559 174.600 -0.168 0.000 1.148 86 S CA -0.373 57.747 58.200 -0.133 0.000 0.837 86 S CB 1.145 64.289 63.200 -0.093 0.000 1.138 86 S HN 1.720 nan 8.310 nan 0.000 0.478 87 R N -0.268 120.164 120.500 -0.113 0.000 2.861 87 R HA 0.475 4.813 4.340 -0.005 0.000 0.268 87 R C -3.056 173.181 176.300 -0.105 0.000 1.027 87 R CA -0.677 55.362 56.100 -0.101 0.000 1.163 87 R CB -2.058 28.235 30.300 -0.011 0.000 1.060 87 R HN 0.689 nan 8.270 nan 0.000 0.483 88 P HA 0.183 nan 4.420 nan 0.000 0.272 88 P C -0.251 177.072 177.300 0.038 0.000 1.223 88 P CA -0.045 63.033 63.100 -0.038 0.000 0.784 88 P CB 0.620 32.389 31.700 0.116 0.000 0.923 89 T N -0.416 114.167 114.554 0.048 0.000 2.874 89 T HA 0.305 4.652 4.350 -0.005 0.000 0.281 89 T C -1.937 172.818 174.700 0.090 0.000 0.994 89 T CA -1.948 60.184 62.100 0.054 0.000 1.015 89 T CB 0.522 69.412 68.868 0.036 0.000 1.028 89 T HN 0.113 nan 8.240 nan 0.000 0.523 90 P HA -0.108 nan 4.420 nan 0.000 0.216 90 P C 1.086 178.435 177.300 0.082 0.000 1.153 90 P CA 1.087 64.229 63.100 0.070 0.000 0.858 90 P CB 0.023 31.752 31.700 0.048 0.000 0.789 91 D N -0.633 119.813 120.400 0.077 0.000 2.097 91 D HA -0.159 4.478 4.640 -0.005 0.000 0.195 91 D C 1.919 178.292 176.300 0.123 0.000 0.989 91 D CA 1.173 55.223 54.000 0.083 0.000 0.827 91 D CB -0.535 40.307 40.800 0.069 0.000 0.966 91 D HN 0.307 nan 8.370 nan 0.000 0.456 92 E N -0.111 120.188 120.200 0.165 0.000 2.085 92 E HA -0.161 4.186 4.350 -0.005 0.000 0.194 92 E C 2.034 178.829 176.600 0.326 0.000 0.994 92 E CA 0.369 56.948 56.400 0.299 0.000 0.801 92 E CB -0.009 29.882 29.700 0.319 0.000 0.743 92 E HN 0.076 nan 8.360 nan 0.000 0.453 93 L N 1.306 122.678 121.223 0.249 0.000 2.131 93 L HA -0.175 4.163 4.340 -0.005 0.000 0.210 93 L C 2.083 178.992 176.870 0.065 0.000 1.092 93 L CA 1.610 56.541 54.840 0.152 0.000 0.759 93 L CB -0.456 41.681 42.059 0.131 0.000 0.903 93 L HN 0.049 nan 8.230 nan 0.000 0.435 94 E N -0.673 119.575 120.200 0.080 0.000 2.204 94 E HA -0.135 4.212 4.350 -0.005 0.000 0.195 94 E C 2.253 178.886 176.600 0.056 0.000 0.990 94 E CA 1.087 57.524 56.400 0.061 0.000 0.821 94 E CB -0.225 29.513 29.700 0.062 0.000 0.750 94 E HN 0.477 nan 8.360 nan 0.000 0.477 95 A N 0.857 123.712 122.820 0.058 0.000 1.877 95 A HA -0.149 4.168 4.320 -0.005 0.000 0.216 95 A C 2.601 180.176 177.584 -0.015 0.000 1.186 95 A CA 1.539 53.599 52.037 0.039 0.000 0.620 95 A CB -0.678 18.366 19.000 0.074 0.000 0.822 95 A HN 0.147 nan 8.150 nan 0.000 0.443 96 V N -0.008 119.831 119.914 -0.125 0.000 2.343 96 V HA -0.285 3.832 4.120 -0.005 0.000 0.247 96 V C 2.629 178.824 176.094 0.169 0.000 1.051 96 V CA 2.280 64.529 62.300 -0.086 0.000 1.036 96 V CB -0.877 30.787 31.823 -0.265 0.000 0.654 96 V HN 0.514 nan 8.190 nan 0.000 0.451 97 R N 0.433 120.991 120.500 0.095 0.000 2.083 97 R HA -0.183 4.154 4.340 -0.005 0.000 0.237 97 R C 2.639 179.020 176.300 0.135 0.000 1.137 97 R CA 2.112 58.281 56.100 0.115 0.000 0.951 97 R CB -0.529 29.807 30.300 0.060 0.000 0.851 97 R HN 0.603 nan 8.270 nan 0.000 0.434 98 K N 0.416 120.879 120.400 0.106 0.000 2.057 98 K HA -0.208 4.109 4.320 -0.005 0.000 0.207 98 K C 1.808 178.463 176.600 0.092 0.000 1.049 98 K CA 1.720 58.063 56.287 0.094 0.000 0.931 98 K CB -1.281 31.268 32.500 0.082 0.000 0.714 98 K HN 0.300 nan 8.250 nan 0.000 0.440 99 Y N -0.061 120.201 120.300 -0.064 0.000 2.165 99 Y HA -0.084 4.463 4.550 -0.005 0.000 0.286 99 Y C 1.673 177.369 175.900 -0.340 0.000 1.155 99 Y CA 1.773 59.743 58.100 -0.217 0.000 1.164 99 Y CB -0.210 38.059 38.460 -0.318 0.000 0.978 99 Y HN 0.232 nan 8.280 nan 0.000 0.513 100 F N 0.464 120.354 119.950 -0.099 0.000 2.732 100 F HA 0.130 4.654 4.527 -0.006 0.000 0.303 100 F C 0.759 176.512 175.800 -0.078 0.000 1.110 100 F CA 0.226 58.118 58.000 -0.181 0.000 1.355 100 F CB -0.382 38.538 39.000 -0.132 0.000 1.081 100 F HN -0.043 nan 8.300 nan 0.000 0.565 101 Q N 0.508 120.373 119.800 0.107 0.000 2.434 101 Q HA -0.248 4.089 4.340 -0.005 0.000 0.299 101 Q C 1.088 177.194 176.000 0.178 0.000 1.286 101 Q CA 0.128 56.027 55.803 0.160 0.000 0.872 101 Q CB -1.849 27.046 28.738 0.262 0.000 1.193 101 Q HN 0.563 nan 8.270 nan 0.000 0.466 102 L N -0.491 120.813 121.223 0.135 0.000 2.447 102 L HA -0.171 4.166 4.340 -0.005 0.000 0.225 102 L C 1.639 178.538 176.870 0.047 0.000 1.148 102 L CA 0.797 55.685 54.840 0.081 0.000 0.808 102 L CB -0.242 41.841 42.059 0.041 0.000 0.928 102 L HN 0.282 nan 8.230 nan 0.000 0.448 103 D N -0.175 120.257 120.400 0.053 0.000 2.277 103 D HA -0.032 4.605 4.640 -0.005 0.000 0.208 103 D C 0.869 177.165 176.300 -0.006 0.000 0.962 103 D CA 0.535 54.545 54.000 0.018 0.000 0.865 103 D CB 0.212 41.023 40.800 0.020 0.000 0.939 103 D HN 0.186 nan 8.370 nan 0.000 0.510 104 V N 0.647 120.573 119.914 0.020 0.000 2.498 104 V HA 0.302 4.419 4.120 -0.005 0.000 0.279 104 V C -0.084 175.974 176.094 -0.060 0.000 1.048 104 V CA -0.397 61.866 62.300 -0.063 0.000 0.967 104 V CB 1.434 33.191 31.823 -0.109 0.000 0.988 104 V HN -0.133 nan 8.190 nan 0.000 0.473 105 T N 7.910 122.382 114.554 -0.135 0.000 2.739 105 T HA 0.244 4.591 4.350 -0.005 0.000 0.298 105 T C 0.889 175.504 174.700 -0.143 0.000 0.929 105 T CA -0.085 61.940 62.100 -0.124 0.000 1.014 105 T CB 1.056 69.838 68.868 -0.145 0.000 0.914 105 T HN 0.719 nan 8.240 nan 0.000 0.509 106 L N 3.994 125.175 121.223 -0.070 0.000 2.079 106 L HA -0.048 4.289 4.340 -0.005 0.000 0.210 106 L C 2.499 179.298 176.870 -0.118 0.000 1.081 106 L CA 1.837 56.655 54.840 -0.037 0.000 0.752 106 L CB -0.985 41.057 42.059 -0.029 0.000 0.896 106 L HN 0.770 nan 8.230 nan 0.000 0.433 107 A N -1.445 121.283 122.820 -0.153 0.000 1.908 107 A HA -0.249 4.068 4.320 -0.005 0.000 0.218 107 A C 2.161 179.696 177.584 -0.081 0.000 1.181 107 A CA 1.684 53.649 52.037 -0.120 0.000 0.627 107 A CB -0.485 18.445 19.000 -0.116 0.000 0.818 107 A HN 0.550 nan 8.150 nan 0.000 0.445 108 Q N -0.310 119.395 119.800 -0.158 0.000 2.084 108 Q HA -0.095 4.243 4.340 -0.005 0.000 0.202 108 Q C 2.253 178.080 176.000 -0.289 0.000 0.978 108 Q CA 1.316 57.001 55.803 -0.197 0.000 0.844 108 Q CB -0.493 28.093 28.738 -0.253 0.000 0.898 108 Q HN 0.736 nan 8.270 nan 0.000 0.426 109 L N -0.770 120.163 121.223 -0.483 0.000 2.017 109 L HA -0.210 4.127 4.340 -0.005 0.000 0.208 109 L C 2.406 178.634 176.870 -1.071 0.000 1.073 109 L CA 1.240 55.462 54.840 -1.030 0.000 0.745 109 L CB -0.671 40.633 42.059 -1.258 0.000 0.894 109 L HN 0.160 nan 8.230 nan 0.000 0.432 110 Y N -0.306 119.650 120.300 -0.574 0.000 2.165 110 Y HA -0.328 4.220 4.550 -0.005 0.000 0.286 110 Y C 2.819 178.693 175.900 -0.044 0.000 1.155 110 Y CA 1.920 59.976 58.100 -0.073 0.000 1.164 110 Y CB -0.734 37.822 38.460 0.160 0.000 0.978 110 Y HN 0.278 nan 8.280 nan 0.000 0.513 111 H N -1.417 117.657 119.070 0.007 0.000 2.267 111 H HA -0.223 4.331 4.556 -0.004 0.000 0.297 111 H C 2.352 177.657 175.328 -0.038 0.000 1.080 111 H CA 2.472 58.521 56.048 0.002 0.000 1.278 111 H CB -0.527 29.215 29.762 -0.034 0.000 1.365 111 H HN 0.376 nan 8.280 nan 0.000 0.489 112 H N -0.319 118.592 119.070 -0.266 0.000 2.265 112 H HA -0.201 4.353 4.556 -0.004 0.000 0.295 112 H C 1.907 177.106 175.328 -0.215 0.000 1.084 112 H CA 2.419 58.287 56.048 -0.300 0.000 1.261 112 H CB -0.681 28.871 29.762 -0.351 0.000 1.360 112 H HN 0.456 nan 8.280 nan 0.000 0.487 113 W N 0.585 121.605 121.300 -0.467 0.000 2.318 113 W HA -0.078 4.581 4.660 -0.003 0.000 0.313 113 W C 2.860 179.126 176.519 -0.422 0.000 1.221 113 W CA 1.341 58.273 57.345 -0.688 0.000 1.266 113 W CB -1.420 27.163 29.460 -1.461 0.000 1.150 113 W HN 0.469 nan 8.180 nan 0.000 0.496 114 G N 0.195 108.979 108.800 -0.027 0.000 2.432 114 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.219 114 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.219 114 G C 1.642 176.542 174.900 -0.000 0.000 1.135 114 G CA 1.790 46.962 45.100 0.121 0.000 0.767 114 G HN 0.335 nan 8.290 nan 0.000 0.550 115 S N 0.146 115.749 115.700 -0.162 0.000 2.461 115 S HA -0.006 4.461 4.470 -0.005 0.000 0.228 115 S C 1.956 176.507 174.600 -0.082 0.000 1.005 115 S CA 1.267 59.371 58.200 -0.160 0.000 0.942 115 S CB 0.025 63.051 63.200 -0.290 0.000 0.776 115 S HN 0.722 nan 8.310 nan 0.000 0.514 116 V N -2.035 117.825 119.914 -0.091 0.000 3.528 116 V HA 0.461 4.579 4.120 -0.005 0.000 0.294 116 V C -0.260 175.880 176.094 0.077 0.000 1.404 116 V CA 0.085 62.365 62.300 -0.032 0.000 1.065 116 V CB -0.017 31.743 31.823 -0.105 0.000 0.904 116 V HN 0.319 nan 8.190 nan 0.000 0.435 117 D N -0.346 120.146 120.400 0.153 0.000 2.319 117 D HA 0.329 4.966 4.640 -0.005 0.000 0.237 117 D C 0.878 177.352 176.300 0.290 0.000 1.353 117 D CA 0.226 54.401 54.000 0.292 0.000 0.992 117 D CB 1.739 42.850 40.800 0.518 0.000 1.368 117 D HN 0.005 nan 8.370 nan 0.000 0.564 118 S N 1.688 117.512 115.700 0.205 0.000 2.365 118 S HA -0.267 4.201 4.470 -0.005 0.000 0.225 118 S C 1.621 176.319 174.600 0.164 0.000 1.039 118 S CA 1.608 59.901 58.200 0.155 0.000 1.033 118 S CB -0.417 62.851 63.200 0.112 0.000 0.887 118 S HN 0.741 nan 8.310 nan 0.000 0.447 119 H N 0.414 119.548 119.070 0.107 0.000 2.352 119 H HA -0.068 4.485 4.556 -0.005 0.000 0.299 119 H C 1.806 177.204 175.328 0.118 0.000 1.097 119 H CA 1.787 57.858 56.048 0.039 0.000 1.311 119 H CB -0.500 29.169 29.762 -0.155 0.000 1.377 119 H HN 0.415 nan 8.280 nan 0.000 0.504 120 F N 0.562 120.550 119.950 0.064 0.000 2.134 120 F HA -0.222 4.303 4.527 -0.004 0.000 0.299 120 F C 2.936 178.686 175.800 -0.084 0.000 1.097 120 F CA 1.812 59.797 58.000 -0.024 0.000 1.264 120 F CB -0.851 38.206 39.000 0.096 0.000 1.001 120 F HN 0.202 nan 8.300 nan 0.000 0.479 121 Q N 0.740 120.680 119.800 0.233 0.000 2.077 121 Q HA -0.250 4.088 4.340 -0.005 0.000 0.206 121 Q C 2.468 178.466 176.000 -0.003 0.000 0.989 121 Q CA 2.452 58.347 55.803 0.154 0.000 0.853 121 Q CB -1.029 27.792 28.738 0.139 0.000 0.907 121 Q HN 0.758 nan 8.270 nan 0.000 0.418 122 E N -0.639 119.518 120.200 -0.071 0.000 2.058 122 E HA -0.149 4.198 4.350 -0.005 0.000 0.194 122 E C 2.093 178.600 176.600 -0.155 0.000 0.997 122 E CA 1.770 58.111 56.400 -0.099 0.000 0.801 122 E CB -1.137 28.501 29.700 -0.104 0.000 0.746 122 E HN 0.545 nan 8.360 nan 0.000 0.450 123 V N 1.064 120.773 119.914 -0.343 0.000 2.307 123 V HA -0.094 4.023 4.120 -0.005 0.000 0.245 123 V C 2.988 178.979 176.094 -0.173 0.000 1.045 123 V CA 1.758 63.877 62.300 -0.301 0.000 1.024 123 V CB -0.950 30.542 31.823 -0.552 0.000 0.651 123 V HN 0.662 nan 8.190 nan 0.000 0.449 124 A N -0.184 122.411 122.820 -0.375 0.000 2.032 124 A HA -0.282 4.035 4.320 -0.005 0.000 0.221 124 A C 2.339 180.012 177.584 0.149 0.000 1.165 124 A CA 2.531 54.502 52.037 -0.110 0.000 0.645 124 A CB -0.792 18.152 19.000 -0.093 0.000 0.807 124 A HN 0.692 nan 8.150 nan 0.000 0.453 125 Q N -1.653 118.188 119.800 0.069 0.000 2.291 125 Q HA -0.016 4.321 4.340 -0.005 0.000 0.206 125 Q C 2.052 178.070 176.000 0.029 0.000 0.976 125 Q CA 2.556 58.399 55.803 0.066 0.000 0.875 125 Q CB -1.129 27.631 28.738 0.036 0.000 0.927 125 Q HN 0.957 nan 8.270 nan 0.000 0.450 126 K N -1.243 119.173 120.400 0.027 0.000 2.380 126 K HA 0.523 4.840 4.320 -0.005 0.000 0.198 126 K C 0.160 176.539 176.600 -0.368 0.000 1.070 126 K CA 0.211 56.417 56.287 -0.135 0.000 1.040 126 K CB 0.415 32.832 32.500 -0.139 0.000 0.903 126 K HN 0.503 nan 8.250 nan 0.000 0.549 127 F N 1.670 121.621 119.950 0.002 0.000 2.523 127 F HA 0.405 4.929 4.527 -0.005 0.000 0.322 127 F C 0.740 176.617 175.800 0.128 0.000 1.361 127 F CA -0.957 57.057 58.000 0.023 0.000 1.151 127 F CB 1.040 40.021 39.000 -0.031 0.000 1.391 127 F HN 0.269 nan 8.300 nan 0.000 0.566 128 Q N -0.117 119.773 119.800 0.151 0.000 2.317 128 Q HA 0.583 4.920 4.340 -0.005 0.000 0.229 128 Q C 1.235 177.234 176.000 -0.000 0.000 0.984 128 Q CA -0.258 55.574 55.803 0.049 0.000 0.911 128 Q CB 0.741 29.432 28.738 -0.078 0.000 1.217 128 Q HN 1.225 nan 8.270 nan 0.000 0.501 129 G N -1.279 107.442 108.800 -0.132 0.000 2.143 129 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.248 129 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.248 129 G C 0.107 175.023 174.900 0.026 0.000 0.991 129 G CA 0.250 45.304 45.100 -0.077 0.000 0.689 129 G HN 1.502 nan 8.290 nan 0.000 0.522 130 V N 2.177 122.191 119.914 0.167 0.000 2.339 130 V HA 0.537 4.655 4.120 -0.005 0.000 0.261 130 V C 0.933 177.152 176.094 0.208 0.000 1.058 130 V CA 0.177 62.578 62.300 0.167 0.000 0.897 130 V CB 0.305 32.249 31.823 0.202 0.000 1.052 130 V HN 0.731 nan 8.190 nan 0.000 0.480 131 R N 4.207 124.752 120.500 0.076 0.000 3.006 131 R HA 0.866 5.203 4.340 -0.005 0.000 0.235 131 R C -1.267 174.851 176.300 -0.304 0.000 1.362 131 R CA -1.056 55.064 56.100 0.033 0.000 1.067 131 R CB 1.193 31.561 30.300 0.113 0.000 1.396 131 R HN 0.376 nan 8.270 nan 0.000 0.504 132 L N 1.202 121.948 121.223 -0.795 0.000 2.317 132 L HA 0.430 4.767 4.340 -0.005 0.000 0.281 132 L C -0.841 175.613 176.870 -0.693 0.000 1.024 132 L CA -0.710 53.550 54.840 -0.966 0.000 0.810 132 L CB 1.636 42.601 42.059 -1.825 0.000 1.240 132 L HN 0.523 nan 8.230 nan 0.000 0.427 133 L N 3.971 124.832 121.223 -0.602 0.000 2.395 133 L HA 0.457 4.794 4.340 -0.005 0.000 0.269 133 L C 0.325 176.876 176.870 -0.532 0.000 1.133 133 L CA -0.483 53.923 54.840 -0.724 0.000 0.812 133 L CB 0.672 42.178 42.059 -0.921 0.000 1.125 133 L HN 0.575 nan 8.230 nan 0.000 0.452 134 R N 2.508 122.719 120.500 -0.481 0.000 2.230 134 R HA 0.238 4.575 4.340 -0.005 0.000 0.337 134 R C -0.656 175.553 176.300 -0.152 0.000 1.063 134 R CA -0.304 55.664 56.100 -0.219 0.000 0.935 134 R CB 0.472 30.717 30.300 -0.091 0.000 1.121 134 R HN 0.604 nan 8.270 nan 0.000 0.486 135 Q N 1.711 121.453 119.800 -0.098 0.000 2.193 135 Q HA 0.126 4.463 4.340 -0.005 0.000 0.246 135 Q C -0.832 175.191 176.000 0.039 0.000 0.959 135 Q CA -0.858 54.964 55.803 0.031 0.000 0.904 135 Q CB 1.353 30.113 28.738 0.036 0.000 1.238 135 Q HN 0.533 nan 8.270 nan 0.000 0.469 136 D N 0.489 120.925 120.400 0.059 0.000 2.389 136 D HA 0.048 4.685 4.640 -0.005 0.000 0.247 136 D C -1.850 174.441 176.300 -0.015 0.000 1.128 136 D CA -1.485 52.530 54.000 0.025 0.000 0.884 136 D CB 1.077 41.892 40.800 0.025 0.000 1.194 136 D HN 0.120 nan 8.370 nan 0.000 0.441 137 P HA -0.186 nan 4.420 nan 0.000 0.215 137 P C 1.292 178.589 177.300 -0.005 0.000 1.157 137 P CA 0.827 63.916 63.100 -0.018 0.000 0.874 137 P CB 0.134 31.824 31.700 -0.017 0.000 0.790 138 I N -0.246 120.345 120.570 0.034 0.000 2.133 138 I HA -0.206 3.961 4.170 -0.005 0.000 0.238 138 I C 2.428 178.493 176.117 -0.086 0.000 1.074 138 I CA 1.650 63.035 61.300 0.142 0.000 1.342 138 I CB -1.684 36.447 38.000 0.218 0.000 1.053 138 I HN 0.113 nan 8.210 nan 0.000 0.404 139 E N 0.164 120.026 120.200 -0.563 0.000 2.097 139 E HA -0.300 4.047 4.350 -0.005 0.000 0.196 139 E C 2.498 178.743 176.600 -0.591 0.000 1.000 139 E CA 2.041 57.567 56.400 -1.458 0.000 0.804 139 E CB -0.078 29.108 29.700 -0.858 0.000 0.740 139 E HN 0.528 nan 8.360 nan 0.000 0.454 140 C N 0.300 119.485 119.300 -0.193 0.000 2.453 140 C HA -0.036 4.421 4.460 -0.005 0.000 0.277 140 C C 2.661 177.720 174.990 0.115 0.000 1.262 140 C CA 0.756 59.803 59.018 0.048 0.000 1.718 140 C CB -1.228 26.562 27.740 0.084 0.000 2.031 140 C HN 0.652 nan 8.230 nan 0.000 0.480 141 L N -0.414 120.807 121.223 -0.003 0.000 2.012 141 L HA -0.128 4.209 4.340 -0.005 0.000 0.210 141 L C 2.275 179.039 176.870 -0.178 0.000 1.073 141 L CA 2.246 57.015 54.840 -0.119 0.000 0.748 141 L CB -0.542 41.351 42.059 -0.278 0.000 0.891 141 L HN 0.342 nan 8.230 nan 0.000 0.431 142 F N -0.756 119.251 119.950 0.094 0.000 2.367 142 F HA -0.083 4.440 4.527 -0.005 0.000 0.298 142 F C 2.612 178.494 175.800 0.136 0.000 1.094 142 F CA 1.013 59.120 58.000 0.179 0.000 1.409 142 F CB -0.393 38.826 39.000 0.364 0.000 1.064 142 F HN 0.023 nan 8.300 nan 0.000 0.528 143 S N -0.039 115.783 115.700 0.204 0.000 2.356 143 S HA -0.165 4.302 4.470 -0.005 0.000 0.223 143 S C 1.771 176.214 174.600 -0.260 0.000 1.032 143 S CA 1.252 59.432 58.200 -0.033 0.000 1.005 143 S CB -0.644 62.523 63.200 -0.055 0.000 0.867 143 S HN 0.283 nan 8.310 nan 0.000 0.449 144 F N 1.046 121.019 119.950 0.039 0.000 2.502 144 F HA 0.191 4.715 4.527 -0.005 0.000 0.298 144 F C 1.828 177.620 175.800 -0.013 0.000 1.111 144 F CA 0.331 58.341 58.000 0.017 0.000 1.445 144 F CB -0.298 38.718 39.000 0.028 0.000 1.081 144 F HN 0.155 nan 8.300 nan 0.000 0.558 145 I N -1.411 119.224 120.570 0.108 0.000 2.546 145 I HA -0.274 3.893 4.170 -0.005 0.000 0.255 145 I C 1.809 177.991 176.117 0.108 0.000 1.163 145 I CA 0.685 62.038 61.300 0.088 0.000 1.457 145 I CB -0.308 37.726 38.000 0.058 0.000 1.092 145 I HN 0.187 nan 8.210 nan 0.000 0.434 146 C N 0.220 119.536 119.300 0.026 0.000 2.539 146 C HA -0.019 4.438 4.460 -0.005 0.000 0.268 146 C C 2.936 177.858 174.990 -0.114 0.000 1.395 146 C CA 0.914 59.898 59.018 -0.055 0.000 1.757 146 C CB -1.154 26.508 27.740 -0.130 0.000 1.851 146 C HN 0.605 nan 8.230 nan 0.000 0.545 147 S N 0.975 116.621 115.700 -0.089 0.000 2.528 147 S HA -0.014 4.453 4.470 -0.005 0.000 0.219 147 S C 0.848 175.512 174.600 0.107 0.000 0.985 147 S CA 0.443 58.624 58.200 -0.032 0.000 0.914 147 S CB -0.521 62.722 63.200 0.072 0.000 0.776 147 S HN 0.647 nan 8.310 nan 0.000 0.526 148 S N 2.203 117.982 115.700 0.132 0.000 2.549 148 S HA 0.245 4.712 4.470 -0.005 0.000 0.283 148 S C 0.316 175.020 174.600 0.172 0.000 1.320 148 S CA -0.162 58.140 58.200 0.170 0.000 1.058 148 S CB -0.132 63.191 63.200 0.205 0.000 0.882 148 S HN 0.544 nan 8.310 nan 0.000 0.498 149 N N 1.481 120.283 118.700 0.170 0.000 2.705 149 N HA -0.230 4.507 4.740 -0.005 0.000 0.255 149 N C -0.912 174.677 175.510 0.131 0.000 1.008 149 N CA 1.043 54.192 53.050 0.164 0.000 0.742 149 N CB -1.463 37.163 38.487 0.231 0.000 0.906 149 N HN 0.827 nan 8.380 nan 0.000 0.541 150 N N -0.288 118.484 118.700 0.121 0.000 2.927 150 N HA 0.400 5.138 4.740 -0.005 0.000 0.248 150 N C -1.491 174.099 175.510 0.133 0.000 1.443 150 N CA -0.532 52.572 53.050 0.091 0.000 0.870 150 N CB 0.877 39.386 38.487 0.036 0.000 1.444 150 N HN 0.462 nan 8.380 nan 0.000 0.519 151 N N -0.178 118.596 118.700 0.123 0.000 2.417 151 N HA 0.424 5.161 4.740 -0.005 0.000 0.300 151 N C 1.122 176.744 175.510 0.186 0.000 1.102 151 N CA -0.671 52.480 53.050 0.169 0.000 0.886 151 N CB 1.452 40.024 38.487 0.141 0.000 1.203 151 N HN 0.537 nan 8.380 nan 0.000 0.496 152 I N 0.179 120.909 120.570 0.266 0.000 2.236 152 I HA -0.351 3.816 4.170 -0.005 0.000 0.249 152 I C 2.328 178.604 176.117 0.265 0.000 1.102 152 I CA 1.776 63.283 61.300 0.345 0.000 1.365 152 I CB -0.574 37.634 38.000 0.347 0.000 1.051 152 I HN 0.821 nan 8.210 nan 0.000 0.420 153 A N 0.788 123.722 122.820 0.189 0.000 1.865 153 A HA -0.262 4.055 4.320 -0.005 0.000 0.217 153 A C 2.483 180.134 177.584 0.111 0.000 1.191 153 A CA 1.964 54.090 52.037 0.149 0.000 0.623 153 A CB -0.699 18.370 19.000 0.116 0.000 0.826 153 A HN 0.351 nan 8.150 nan 0.000 0.444 154 R N -0.322 120.226 120.500 0.079 0.000 2.073 154 R HA -0.103 4.234 4.340 -0.005 0.000 0.234 154 R C 2.050 178.347 176.300 -0.005 0.000 1.134 154 R CA 1.769 57.889 56.100 0.033 0.000 0.952 154 R CB -0.484 29.827 30.300 0.019 0.000 0.850 154 R HN 0.566 nan 8.270 nan 0.000 0.433 155 I N 0.427 120.979 120.570 -0.030 0.000 2.185 155 I HA -0.335 3.832 4.170 -0.005 0.000 0.246 155 I C 2.146 178.160 176.117 -0.173 0.000 1.088 155 I CA 1.881 63.064 61.300 -0.195 0.000 1.347 155 I CB -0.537 37.222 38.000 -0.402 0.000 1.041 155 I HN 0.268 nan 8.210 nan 0.000 0.415 156 T N 0.401 114.981 114.554 0.042 0.000 2.759 156 T HA -0.140 4.207 4.350 -0.005 0.000 0.269 156 T C 1.911 176.649 174.700 0.063 0.000 1.042 156 T CA 1.524 63.715 62.100 0.152 0.000 1.140 156 T CB -0.731 68.286 68.868 0.248 0.000 0.864 156 T HN 0.627 nan 8.240 nan 0.000 0.455 157 G N 0.859 109.678 108.800 0.031 0.000 2.402 157 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.216 157 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.216 157 G C 1.564 176.446 174.900 -0.030 0.000 1.162 157 G CA 0.569 45.672 45.100 0.004 0.000 0.777 157 G HN 0.385 nan 8.290 nan 0.000 0.539 158 M N 0.043 119.612 119.600 -0.052 0.000 2.065 158 M HA -0.081 4.396 4.480 -0.005 0.000 0.259 158 M C 2.671 178.928 176.300 -0.072 0.000 1.069 158 M CA 1.112 56.368 55.300 -0.073 0.000 1.110 158 M CB -0.355 32.187 32.600 -0.097 0.000 1.328 158 M HN 0.089 nan 8.290 nan 0.000 0.405 159 V N 0.041 119.915 119.914 -0.067 0.000 2.594 159 V HA -0.263 3.854 4.120 -0.005 0.000 0.253 159 V C 2.039 178.118 176.094 -0.025 0.000 1.069 159 V CA 1.838 64.127 62.300 -0.019 0.000 1.082 159 V CB -0.703 31.143 31.823 0.040 0.000 0.680 159 V HN 0.475 nan 8.190 nan 0.000 0.469 160 E N -0.152 120.032 120.200 -0.026 0.000 2.028 160 E HA -0.154 4.193 4.350 -0.005 0.000 0.190 160 E C 2.524 179.058 176.600 -0.111 0.000 0.984 160 E CA 0.966 57.337 56.400 -0.049 0.000 0.800 160 E CB -0.064 29.616 29.700 -0.033 0.000 0.758 160 E HN 0.513 nan 8.360 nan 0.000 0.448 161 R N 0.196 120.631 120.500 -0.108 0.000 2.115 161 R HA -0.122 4.215 4.340 -0.005 0.000 0.230 161 R C 2.467 178.661 176.300 -0.177 0.000 1.111 161 R CA 0.705 56.719 56.100 -0.143 0.000 0.976 161 R CB -0.333 29.904 30.300 -0.105 0.000 0.870 161 R HN 0.167 nan 8.270 nan 0.000 0.445 162 L N 0.678 121.817 121.223 -0.140 0.000 1.994 162 L HA -0.181 4.157 4.340 -0.005 0.000 0.208 162 L C 2.104 178.861 176.870 -0.189 0.000 1.071 162 L CA 1.769 56.535 54.840 -0.124 0.000 0.745 162 L CB -0.597 41.366 42.059 -0.161 0.000 0.892 162 L HN 0.132 nan 8.230 nan 0.000 0.431 163 C N -0.487 118.657 119.300 -0.260 0.000 2.425 163 C HA -0.160 4.297 4.460 -0.005 0.000 0.277 163 C C 2.786 177.544 174.990 -0.385 0.000 1.280 163 C CA 1.084 59.936 59.018 -0.278 0.000 1.744 163 C CB -0.977 26.671 27.740 -0.153 0.000 1.989 163 C HN 0.733 nan 8.230 nan 0.000 0.491 164 Q N 0.853 120.359 119.800 -0.491 0.000 2.079 164 Q HA -0.143 4.195 4.340 -0.005 0.000 0.200 164 Q C 2.181 177.731 176.000 -0.751 0.000 0.974 164 Q CA 1.864 57.121 55.803 -0.909 0.000 0.840 164 Q CB -0.191 28.253 28.738 -0.490 0.000 0.898 164 Q HN 0.648 nan 8.270 nan 0.000 0.430 165 A N -0.832 121.665 122.820 -0.539 0.000 1.975 165 A HA 0.022 4.339 4.320 -0.005 0.000 0.215 165 A C 0.988 177.991 177.584 -0.969 0.000 1.170 165 A CA 0.655 52.255 52.037 -0.729 0.000 0.656 165 A CB -0.037 18.422 19.000 -0.900 0.000 0.821 165 A HN 0.473 nan 8.150 nan 0.000 0.449 166 F N -1.229 118.546 119.950 -0.293 0.000 2.798 166 F HA 0.352 4.876 4.527 -0.005 0.000 0.328 166 F C 1.219 176.910 175.800 -0.181 0.000 1.098 166 F CA -0.183 57.686 58.000 -0.219 0.000 1.172 166 F CB 0.411 39.262 39.000 -0.249 0.000 1.072 166 F HN 0.198 nan 8.300 nan 0.000 0.555 167 G N 0.546 109.305 108.800 -0.067 0.000 2.434 167 G HA2 0.556 4.513 3.960 -0.005 0.000 0.330 167 G HA3 0.556 4.513 3.960 -0.005 0.000 0.330 167 G C -2.883 172.106 174.900 0.149 0.000 1.155 167 G CA -1.780 43.326 45.100 0.011 0.000 0.917 167 G HN -0.257 nan 8.290 nan 0.000 0.493 168 P HA 0.154 nan 4.420 nan 0.000 0.271 168 P C -0.080 177.252 177.300 0.054 0.000 1.220 168 P CA -0.304 62.854 63.100 0.097 0.000 0.768 168 P CB 0.601 32.334 31.700 0.055 0.000 0.848 169 R N 4.149 124.614 120.500 -0.059 0.000 2.449 169 R HA 0.139 4.476 4.340 -0.005 0.000 0.296 169 R C 0.309 176.470 176.300 -0.232 0.000 1.047 169 R CA 0.048 55.897 56.100 -0.419 0.000 1.018 169 R CB -0.064 30.069 30.300 -0.279 0.000 0.962 169 R HN 0.501 nan 8.270 nan 0.000 0.428 170 L N 4.594 125.674 121.223 -0.238 0.000 2.428 170 L HA 0.396 4.733 4.340 -0.005 0.000 0.190 170 L C 1.043 177.853 176.870 -0.101 0.000 1.255 170 L CA 0.078 54.853 54.840 -0.108 0.000 0.848 170 L CB 0.031 42.059 42.059 -0.051 0.000 1.088 170 L HN 0.610 nan 8.230 nan 0.000 0.500 171 I N -1.115 119.406 120.570 -0.082 0.000 3.006 171 I HA 0.223 4.390 4.170 -0.005 0.000 0.306 171 I C -1.493 174.606 176.117 -0.029 0.000 1.250 171 I CA -0.533 60.721 61.300 -0.077 0.000 0.996 171 I CB 2.726 40.661 38.000 -0.109 0.000 1.261 171 I HN 0.188 nan 8.210 nan 0.000 0.442 172 Q N 6.034 125.808 119.800 -0.043 0.000 2.307 172 Q HA 0.574 4.911 4.340 -0.005 0.000 0.262 172 Q C -2.060 173.905 176.000 -0.059 0.000 0.961 172 Q CA -0.745 55.047 55.803 -0.019 0.000 0.882 172 Q CB 1.665 30.388 28.738 -0.025 0.000 1.264 172 Q HN 0.603 nan 8.270 nan 0.000 0.446 173 L N 4.980 126.158 121.223 -0.074 0.000 2.343 173 L HA 0.367 4.704 4.340 -0.005 0.000 0.278 173 L C -0.089 176.774 176.870 -0.012 0.000 0.996 173 L CA -0.624 54.089 54.840 -0.213 0.000 0.831 173 L CB 1.433 43.025 42.059 -0.778 0.000 1.232 173 L HN 0.888 nan 8.230 nan 0.000 0.413 174 D N 1.937 122.369 120.400 0.054 0.000 3.955 174 D HA -0.267 4.370 4.640 -0.005 0.000 0.142 174 D C 0.336 176.668 176.300 0.054 0.000 0.877 174 D CA 2.135 56.194 54.000 0.099 0.000 1.100 174 D CB -0.262 40.657 40.800 0.199 0.000 0.533 174 D HN 0.920 nan 8.370 nan 0.000 0.546 175 D N 0.717 121.155 120.400 0.063 0.000 2.462 175 D HA 0.252 4.889 4.640 -0.005 0.000 0.221 175 D C 0.067 176.375 176.300 0.012 0.000 1.173 175 D CA -0.063 53.950 54.000 0.021 0.000 0.831 175 D CB 0.068 40.873 40.800 0.008 0.000 1.001 175 D HN 0.149 nan 8.370 nan 0.000 0.499 176 V N 0.816 120.754 119.914 0.041 0.000 2.370 176 V HA 0.374 4.491 4.120 -0.005 0.000 0.279 176 V C 0.186 176.222 176.094 -0.096 0.000 1.029 176 V CA -0.388 61.886 62.300 -0.043 0.000 0.870 176 V CB 1.529 33.360 31.823 0.013 0.000 0.984 176 V HN 0.059 nan 8.190 nan 0.000 0.451 177 T N 5.387 119.855 114.554 -0.145 0.000 2.756 177 T HA 0.526 4.873 4.350 -0.005 0.000 0.290 177 T C -0.673 173.919 174.700 -0.182 0.000 0.985 177 T CA -0.130 61.910 62.100 -0.100 0.000 0.955 177 T CB 0.272 69.119 68.868 -0.034 0.000 0.930 177 T HN 0.395 nan 8.240 nan 0.000 0.451 178 Y N 2.975 123.201 120.300 -0.124 0.000 2.304 178 Y HA 0.338 4.886 4.550 -0.004 0.000 0.328 178 Y C 1.272 177.037 175.900 -0.225 0.000 1.123 178 Y CA -0.441 57.601 58.100 -0.097 0.000 1.218 178 Y CB 0.691 39.080 38.460 -0.118 0.000 1.207 178 Y HN 0.570 nan 8.280 nan 0.000 0.495 179 H N 0.583 119.685 119.070 0.054 0.000 2.731 179 H HA 0.467 5.020 4.556 -0.005 0.000 0.368 179 H C 0.053 175.409 175.328 0.046 0.000 1.168 179 H CA -0.866 55.194 56.048 0.019 0.000 1.181 179 H CB 2.017 31.752 29.762 -0.044 0.000 1.743 179 H HN 0.873 nan 8.280 nan 0.000 0.547 180 G N 0.426 109.315 108.800 0.149 0.000 2.562 180 G HA2 0.252 4.210 3.960 -0.005 0.000 0.275 180 G HA3 0.252 4.210 3.960 -0.005 0.000 0.275 180 G C -0.766 174.224 174.900 0.150 0.000 1.196 180 G CA -0.426 44.760 45.100 0.143 0.000 0.908 180 G HN 0.394 nan 8.290 nan 0.000 0.524 181 F N 1.315 121.309 119.950 0.072 0.000 2.484 181 F HA 0.366 4.891 4.527 -0.004 0.000 0.360 181 F C -1.458 174.368 175.800 0.043 0.000 1.101 181 F CA -1.439 56.597 58.000 0.061 0.000 1.251 181 F CB 0.824 39.868 39.000 0.072 0.000 1.132 181 F HN 0.179 nan 8.300 nan 0.000 0.570 182 P HA 0.045 nan 4.420 nan 0.000 0.269 182 P C -1.113 176.193 177.300 0.009 0.000 1.211 182 P CA -0.117 62.873 63.100 -0.183 0.000 0.781 182 P CB 0.478 31.970 31.700 -0.346 0.000 0.877 183 S N 1.027 116.733 115.700 0.010 0.000 2.672 183 S HA 0.293 4.760 4.470 -0.005 0.000 0.276 183 S C 1.265 175.850 174.600 -0.024 0.000 1.207 183 S CA -0.730 57.498 58.200 0.046 0.000 1.002 183 S CB 0.279 63.512 63.200 0.054 0.000 0.998 183 S HN 0.285 nan 8.310 nan 0.000 0.542 184 L N 0.568 121.805 121.223 0.023 0.000 1.990 184 L HA -0.214 4.123 4.340 -0.005 0.000 0.213 184 L C 2.912 179.766 176.870 -0.026 0.000 1.072 184 L CA 1.629 56.474 54.840 0.007 0.000 0.755 184 L CB -0.769 41.350 42.059 0.100 0.000 0.889 184 L HN 0.694 nan 8.230 nan 0.000 0.432 185 Q N -0.268 119.535 119.800 0.005 0.000 2.112 185 Q HA -0.217 4.120 4.340 -0.005 0.000 0.206 185 Q C 2.318 178.307 176.000 -0.019 0.000 0.987 185 Q CA 2.096 57.901 55.803 0.003 0.000 0.858 185 Q CB -0.571 28.181 28.738 0.022 0.000 0.905 185 Q HN 0.558 nan 8.270 nan 0.000 0.420 186 A N 0.083 122.888 122.820 -0.025 0.000 1.873 186 A HA -0.118 4.199 4.320 -0.005 0.000 0.215 186 A C 2.044 179.529 177.584 -0.165 0.000 1.186 186 A CA 1.160 53.188 52.037 -0.016 0.000 0.616 186 A CB -0.706 18.318 19.000 0.040 0.000 0.823 186 A HN 0.354 nan 8.150 nan 0.000 0.442 187 L N -0.869 120.191 121.223 -0.271 0.000 2.191 187 L HA -0.153 4.184 4.340 -0.005 0.000 0.212 187 L C 2.720 179.427 176.870 -0.272 0.000 1.103 187 L CA 0.895 55.478 54.840 -0.428 0.000 0.769 187 L CB -0.348 41.375 42.059 -0.561 0.000 0.908 187 L HN 0.453 nan 8.230 nan 0.000 0.438 188 A N -0.007 122.727 122.820 -0.143 0.000 2.251 188 A HA 0.229 4.546 4.320 -0.005 0.000 0.209 188 A C 1.379 178.929 177.584 -0.056 0.000 1.187 188 A CA 0.405 52.401 52.037 -0.068 0.000 0.823 188 A CB -0.694 18.295 19.000 -0.019 0.000 0.846 188 A HN 0.325 nan 8.150 nan 0.000 0.486 189 G N 1.125 109.883 108.800 -0.070 0.000 2.690 189 G HA2 0.369 4.326 3.960 -0.005 0.000 0.239 189 G HA3 0.369 4.326 3.960 -0.005 0.000 0.239 189 G C -2.269 172.628 174.900 -0.004 0.000 1.233 189 G CA -0.683 44.408 45.100 -0.014 0.000 0.847 189 G HN 0.257 nan 8.290 nan 0.000 0.588 190 P HA 0.161 nan 4.420 nan 0.000 0.271 190 P C -0.156 177.175 177.300 0.052 0.000 1.216 190 P CA 0.172 63.289 63.100 0.029 0.000 0.771 190 P CB 0.953 32.670 31.700 0.028 0.000 0.864 191 E N -0.053 120.172 120.200 0.041 0.000 3.286 191 E HA -0.158 4.189 4.350 -0.005 0.000 0.292 191 E C 0.927 177.592 176.600 0.109 0.000 0.928 191 E CA 0.081 56.519 56.400 0.063 0.000 0.982 191 E CB -1.677 28.061 29.700 0.064 0.000 1.500 191 E HN 0.204 nan 8.360 nan 0.000 0.441 192 V N 0.336 120.275 119.914 0.041 0.000 2.343 192 V HA -0.282 3.835 4.120 -0.005 0.000 0.247 192 V C 2.418 178.500 176.094 -0.021 0.000 1.051 192 V CA 2.514 64.780 62.300 -0.057 0.000 1.036 192 V CB -0.343 31.264 31.823 -0.360 0.000 0.654 192 V HN 0.393 nan 8.190 nan 0.000 0.451 193 E N 0.570 120.758 120.200 -0.021 0.000 2.038 193 E HA -0.268 4.079 4.350 -0.005 0.000 0.195 193 E C 2.241 178.867 176.600 0.043 0.000 1.000 193 E CA 1.647 58.045 56.400 -0.003 0.000 0.803 193 E CB -0.315 29.384 29.700 -0.001 0.000 0.750 193 E HN 0.521 nan 8.360 nan 0.000 0.448 194 A N 1.079 123.936 122.820 0.062 0.000 1.917 194 A HA -0.271 4.046 4.320 -0.005 0.000 0.219 194 A C 2.187 179.850 177.584 0.133 0.000 1.182 194 A CA 2.026 54.105 52.037 0.070 0.000 0.633 194 A CB -1.057 17.973 19.000 0.050 0.000 0.819 194 A HN 0.515 nan 8.150 nan 0.000 0.448 195 H N 0.140 119.249 119.070 0.065 0.000 2.326 195 H HA 0.011 4.564 4.556 -0.005 0.000 0.301 195 H C 1.871 177.255 175.328 0.094 0.000 1.081 195 H CA 1.807 57.917 56.048 0.104 0.000 1.334 195 H CB -0.473 29.437 29.762 0.247 0.000 1.385 195 H HN 0.399 nan 8.280 nan 0.000 0.504 196 L N -0.088 121.235 121.223 0.167 0.000 2.083 196 L HA -0.170 4.168 4.340 -0.005 0.000 0.209 196 L C 2.927 179.816 176.870 0.033 0.000 1.083 196 L CA 1.086 55.948 54.840 0.037 0.000 0.752 196 L CB -0.345 41.692 42.059 -0.036 0.000 0.899 196 L HN 0.210 nan 8.230 nan 0.000 0.433 197 R N 0.605 121.132 120.500 0.045 0.000 2.073 197 R HA -0.166 4.171 4.340 -0.005 0.000 0.234 197 R C 2.141 178.462 176.300 0.034 0.000 1.134 197 R CA 1.374 57.486 56.100 0.020 0.000 0.952 197 R CB -0.232 30.079 30.300 0.019 0.000 0.850 197 R HN 0.334 nan 8.270 nan 0.000 0.433 198 K N 0.502 120.948 120.400 0.076 0.000 2.515 198 K HA -0.018 4.299 4.320 -0.005 0.000 0.196 198 K C 1.582 178.223 176.600 0.069 0.000 1.038 198 K CA 0.545 56.872 56.287 0.068 0.000 0.967 198 K CB 0.132 32.675 32.500 0.071 0.000 0.780 198 K HN 0.172 nan 8.250 nan 0.000 0.483 199 L N -0.647 120.616 121.223 0.066 0.000 2.607 199 L HA 0.148 4.485 4.340 -0.005 0.000 0.228 199 L C 0.827 177.689 176.870 -0.014 0.000 1.123 199 L CA 0.083 54.935 54.840 0.019 0.000 0.890 199 L CB 0.385 42.434 42.059 -0.017 0.000 1.103 199 L HN 0.378 nan 8.230 nan 0.000 0.468 200 G N 0.300 109.091 108.800 -0.014 0.000 2.137 200 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.237 200 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.237 200 G C 0.377 175.238 174.900 -0.066 0.000 1.002 200 G CA -0.052 45.027 45.100 -0.035 0.000 0.702 200 G HN 0.200 nan 8.290 nan 0.000 0.515 201 L N 0.598 121.774 121.223 -0.078 0.000 2.591 201 L HA 0.479 4.816 4.340 -0.005 0.000 0.228 201 L C 2.146 178.896 176.870 -0.200 0.000 1.133 201 L CA 1.834 56.601 54.840 -0.122 0.000 0.880 201 L CB -0.599 41.400 42.059 -0.099 0.000 1.033 201 L HN 1.327 nan 8.230 nan 0.000 0.450 202 G N 0.123 108.825 108.800 -0.163 0.000 2.575 202 G HA2 -0.441 3.517 3.960 -0.005 0.000 0.267 202 G HA3 -0.441 3.517 3.960 -0.005 0.000 0.267 202 G C 0.653 175.418 174.900 -0.225 0.000 1.264 202 G CA 0.561 45.540 45.100 -0.203 0.000 0.935 202 G HN 0.418 nan 8.290 nan 0.000 0.568 203 Y N -0.202 120.016 120.300 -0.138 0.000 2.556 203 Y HA 0.132 4.679 4.550 -0.005 0.000 0.290 203 Y C 2.623 178.253 175.900 -0.451 0.000 1.149 203 Y CA 1.540 59.482 58.100 -0.263 0.000 1.329 203 Y CB -0.607 37.695 38.460 -0.263 0.000 0.975 203 Y HN 0.381 nan 8.280 nan 0.000 0.561 204 R N 1.321 121.507 120.500 -0.524 0.000 2.152 204 R HA -0.047 4.290 4.340 -0.005 0.000 0.232 204 R C 2.466 178.695 176.300 -0.118 0.000 1.117 204 R CA 1.123 57.059 56.100 -0.275 0.000 0.981 204 R CB -1.034 29.134 30.300 -0.220 0.000 0.870 204 R HN 0.565 nan 8.270 nan 0.000 0.451 205 A N 0.552 123.292 122.820 -0.133 0.000 1.873 205 A HA -0.271 4.046 4.320 -0.005 0.000 0.218 205 A C 2.526 180.095 177.584 -0.026 0.000 1.193 205 A CA 2.661 54.660 52.037 -0.063 0.000 0.629 205 A CB -0.972 17.995 19.000 -0.055 0.000 0.826 205 A HN 0.411 nan 8.150 nan 0.000 0.447 206 R N -1.664 118.800 120.500 -0.059 0.000 2.096 206 R HA -0.148 4.190 4.340 -0.005 0.000 0.235 206 R C 2.023 178.406 176.300 0.138 0.000 1.127 206 R CA 1.874 57.977 56.100 0.004 0.000 0.968 206 R CB -1.685 28.597 30.300 -0.030 0.000 0.861 206 R HN 0.698 nan 8.270 nan 0.000 0.440 207 Y N 0.946 121.299 120.300 0.089 0.000 2.097 207 Y HA -0.164 4.383 4.550 -0.005 0.000 0.282 207 Y C 2.638 178.612 175.900 0.124 0.000 1.152 207 Y CA 0.850 59.008 58.100 0.096 0.000 1.136 207 Y CB -1.054 37.470 38.460 0.107 0.000 0.975 207 Y HN 0.029 nan 8.280 nan 0.000 0.498 208 V N -0.853 119.248 119.914 0.311 0.000 2.287 208 V HA -0.306 3.811 4.120 -0.005 0.000 0.248 208 V C 2.603 178.837 176.094 0.233 0.000 1.053 208 V CA 2.123 64.624 62.300 0.336 0.000 1.027 208 V CB -1.117 30.810 31.823 0.173 0.000 0.646 208 V HN 0.436 nan 8.190 nan 0.000 0.447 209 S N -0.260 115.496 115.700 0.094 0.000 2.348 209 S HA -0.186 4.281 4.470 -0.005 0.000 0.221 209 S C 2.170 176.824 174.600 0.090 0.000 1.033 209 S CA 1.710 59.930 58.200 0.033 0.000 1.010 209 S CB -0.436 62.762 63.200 -0.003 0.000 0.891 209 S HN 0.610 nan 8.310 nan 0.000 0.442 210 A N 0.652 123.542 122.820 0.118 0.000 1.908 210 A HA -0.056 4.261 4.320 -0.005 0.000 0.218 210 A C 2.457 180.110 177.584 0.116 0.000 1.181 210 A CA 2.263 54.364 52.037 0.108 0.000 0.627 210 A CB -1.241 17.836 19.000 0.127 0.000 0.818 210 A HN 0.573 nan 8.150 nan 0.000 0.445 211 S N -0.546 115.255 115.700 0.168 0.000 2.383 211 S HA 0.025 4.492 4.470 -0.005 0.000 0.227 211 S C 2.273 177.019 174.600 0.244 0.000 1.026 211 S CA 1.058 59.349 58.200 0.152 0.000 0.981 211 S CB -0.381 62.869 63.200 0.084 0.000 0.818 211 S HN 0.788 nan 8.310 nan 0.000 0.472 212 A N 1.518 124.549 122.820 0.352 0.000 1.873 212 A HA -0.055 4.262 4.320 -0.005 0.000 0.215 212 A C 2.115 179.783 177.584 0.140 0.000 1.186 212 A CA 1.471 53.691 52.037 0.305 0.000 0.616 212 A CB -0.454 18.604 19.000 0.097 0.000 0.823 212 A HN 0.338 nan 8.150 nan 0.000 0.442 213 R N -0.433 120.117 120.500 0.084 0.000 2.092 213 R HA -0.006 4.331 4.340 -0.005 0.000 0.231 213 R C 2.327 178.637 176.300 0.016 0.000 1.119 213 R CA 1.398 57.520 56.100 0.038 0.000 0.970 213 R CB -0.465 29.850 30.300 0.025 0.000 0.864 213 R HN 0.505 nan 8.270 nan 0.000 0.440 214 A N 0.313 123.141 122.820 0.013 0.000 1.898 214 A HA -0.110 4.208 4.320 -0.005 0.000 0.216 214 A C 2.102 179.614 177.584 -0.119 0.000 1.181 214 A CA 1.266 53.270 52.037 -0.054 0.000 0.620 214 A CB -0.470 18.495 19.000 -0.058 0.000 0.819 214 A HN 0.261 nan 8.150 nan 0.000 0.442 215 I N -1.108 119.431 120.570 -0.052 0.000 2.394 215 I HA -0.188 3.979 4.170 -0.005 0.000 0.251 215 I C 2.321 178.427 176.117 -0.018 0.000 1.136 215 I CA 0.738 62.002 61.300 -0.060 0.000 1.425 215 I CB -0.122 37.998 38.000 0.201 0.000 1.079 215 I HN 0.277 nan 8.210 nan 0.000 0.425 216 L N 0.358 121.594 121.223 0.022 0.000 2.102 216 L HA -0.039 4.299 4.340 -0.005 0.000 0.202 216 L C 1.825 178.688 176.870 -0.011 0.000 1.076 216 L CA 1.815 56.670 54.840 0.026 0.000 0.761 216 L CB -0.321 41.763 42.059 0.043 0.000 0.921 216 L HN 0.139 nan 8.230 nan 0.000 0.444 217 E N -1.232 118.952 120.200 -0.027 0.000 2.444 217 E HA 0.059 4.406 4.350 -0.005 0.000 0.191 217 E C 0.630 177.190 176.600 -0.066 0.000 1.041 217 E CA 0.109 56.487 56.400 -0.036 0.000 0.883 217 E CB 0.419 30.107 29.700 -0.022 0.000 1.024 217 E HN 0.528 nan 8.360 nan 0.000 0.470 218 E N -0.586 119.546 120.200 -0.115 0.000 2.662 218 E HA 0.023 4.370 4.350 -0.005 0.000 0.205 218 E C 1.095 177.546 176.600 -0.250 0.000 1.003 218 E CA 0.024 56.330 56.400 -0.155 0.000 1.685 218 E CB 0.410 30.015 29.700 -0.158 0.000 2.386 218 E HN -0.048 nan 8.360 nan 0.000 1.092 219 Q N 0.149 119.719 119.800 -0.384 0.000 2.319 219 Q HA 0.178 4.515 4.340 -0.005 0.000 0.202 219 Q C 0.838 176.629 176.000 -0.349 0.000 0.896 219 Q CA 0.853 56.260 55.803 -0.660 0.000 0.942 219 Q CB 1.414 29.228 28.738 -1.541 0.000 1.083 219 Q HN 0.434 nan 8.270 nan 0.000 0.510 220 G N 0.250 108.966 108.800 -0.140 0.000 2.132 220 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.228 220 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.228 220 G C 0.568 175.513 174.900 0.075 0.000 1.000 220 G CA 0.215 45.311 45.100 -0.007 0.000 0.693 220 G HN 0.769 nan 8.290 nan 0.000 0.515 221 G N -1.380 107.465 108.800 0.076 0.000 2.693 221 G HA2 0.048 4.006 3.960 -0.005 0.000 0.226 221 G HA3 0.048 4.006 3.960 -0.005 0.000 0.226 221 G C 0.798 175.830 174.900 0.221 0.000 1.354 221 G CA 0.298 45.478 45.100 0.132 0.000 0.873 221 G HN 1.615 nan 8.290 nan 0.000 0.562 222 L N 0.516 121.847 121.223 0.180 0.000 2.081 222 L HA 0.143 4.480 4.340 -0.005 0.000 0.212 222 L C 3.241 180.211 176.870 0.165 0.000 1.080 222 L CA 3.363 58.310 54.840 0.178 0.000 0.754 222 L CB -1.124 41.014 42.059 0.133 0.000 0.893 222 L HN 1.613 nan 8.230 nan 0.000 0.433 223 A N -1.178 121.734 122.820 0.154 0.000 1.940 223 A HA -0.303 4.014 4.320 -0.005 0.000 0.219 223 A C 2.119 179.797 177.584 0.158 0.000 1.176 223 A CA 1.796 53.910 52.037 0.128 0.000 0.631 223 A CB -1.490 17.579 19.000 0.116 0.000 0.814 223 A HN 0.766 nan 8.150 nan 0.000 0.446 224 W N 0.421 121.738 121.300 0.029 0.000 2.335 224 W HA -0.192 4.466 4.660 -0.004 0.000 0.311 224 W C 1.847 178.378 176.519 0.020 0.000 1.213 224 W CA 1.889 59.248 57.345 0.022 0.000 1.274 224 W CB -0.501 28.971 29.460 0.021 0.000 1.148 224 W HN 0.263 nan 8.180 nan 0.000 0.498 225 L N 0.300 121.490 121.223 -0.055 0.000 1.994 225 L HA -0.285 4.052 4.340 -0.005 0.000 0.208 225 L C 2.681 179.419 176.870 -0.219 0.000 1.071 225 L CA 2.081 56.742 54.840 -0.299 0.000 0.745 225 L CB -0.787 41.248 42.059 -0.041 0.000 0.892 225 L HN 0.105 nan 8.230 nan 0.000 0.431 226 Q N -0.896 118.859 119.800 -0.076 0.000 2.124 226 Q HA -0.281 4.056 4.340 -0.005 0.000 0.202 226 Q C 2.341 178.299 176.000 -0.071 0.000 0.977 226 Q CA 2.044 57.816 55.803 -0.051 0.000 0.850 226 Q CB -0.308 28.433 28.738 0.004 0.000 0.901 226 Q HN 0.675 nan 8.270 nan 0.000 0.429 227 Q N 0.534 120.287 119.800 -0.078 0.000 2.226 227 Q HA -0.123 4.214 4.340 -0.005 0.000 0.204 227 Q C 1.949 177.882 176.000 -0.112 0.000 0.975 227 Q CA 1.330 57.093 55.803 -0.066 0.000 0.866 227 Q CB -0.684 28.036 28.738 -0.030 0.000 0.915 227 Q HN 0.272 nan 8.270 nan 0.000 0.440 228 L N 0.344 121.441 121.223 -0.210 0.000 2.261 228 L HA -0.087 4.250 4.340 -0.005 0.000 0.216 228 L C 2.455 179.252 176.870 -0.122 0.000 1.114 228 L CA 1.689 56.398 54.840 -0.218 0.000 0.777 228 L CB -0.466 41.377 42.059 -0.360 0.000 0.910 228 L HN 0.417 nan 8.230 nan 0.000 0.440 229 R N -1.029 119.414 120.500 -0.096 0.000 2.189 229 R HA -0.142 4.195 4.340 -0.005 0.000 0.223 229 R C 1.770 178.048 176.300 -0.036 0.000 1.092 229 R CA 0.820 56.886 56.100 -0.057 0.000 0.989 229 R CB 0.122 30.397 30.300 -0.043 0.000 0.876 229 R HN 0.272 nan 8.270 nan 0.000 0.457 230 E N -0.415 119.764 120.200 -0.035 0.000 2.276 230 E HA 0.102 4.449 4.350 -0.005 0.000 0.193 230 E C 0.119 176.709 176.600 -0.016 0.000 0.983 230 E CA 0.154 56.543 56.400 -0.019 0.000 0.861 230 E CB 0.469 30.162 29.700 -0.012 0.000 0.817 230 E HN 0.034 nan 8.360 nan 0.000 0.485 231 S N 0.293 115.976 115.700 -0.027 0.000 2.598 231 S HA 0.141 4.608 4.470 -0.005 0.000 0.256 231 S C 0.358 174.960 174.600 0.002 0.000 1.350 231 S CA -0.114 58.075 58.200 -0.018 0.000 0.984 231 S CB 0.694 63.870 63.200 -0.040 0.000 0.930 231 S HN 0.331 nan 8.310 nan 0.000 0.577 232 S N 0.375 116.083 115.700 0.014 0.000 2.632 232 S HA 0.210 4.677 4.470 -0.005 0.000 0.267 232 S C 0.777 175.427 174.600 0.083 0.000 1.276 232 S CA -0.493 57.732 58.200 0.042 0.000 0.998 232 S CB 0.083 63.299 63.200 0.026 0.000 0.953 232 S HN 0.697 nan 8.310 nan 0.000 0.547 233 Y N 1.771 122.058 120.300 -0.021 0.000 2.128 233 Y HA -0.095 4.452 4.550 -0.005 0.000 0.284 233 Y C 1.955 177.862 175.900 0.011 0.000 1.154 233 Y CA 2.335 60.428 58.100 -0.012 0.000 1.149 233 Y CB -1.006 37.441 38.460 -0.021 0.000 0.976 233 Y HN 0.808 nan 8.280 nan 0.000 0.505 234 E N 0.433 120.500 120.200 -0.221 0.000 2.085 234 E HA -0.183 4.165 4.350 -0.005 0.000 0.194 234 E C 2.081 178.602 176.600 -0.132 0.000 0.994 234 E CA 1.510 57.735 56.400 -0.291 0.000 0.801 234 E CB -0.303 29.298 29.700 -0.164 0.000 0.743 234 E HN 0.461 nan 8.360 nan 0.000 0.453 235 E N 0.347 120.513 120.200 -0.056 0.000 2.007 235 E HA -0.191 4.156 4.350 -0.005 0.000 0.203 235 E C 1.953 178.542 176.600 -0.019 0.000 1.020 235 E CA 1.582 57.969 56.400 -0.021 0.000 0.845 235 E CB -0.704 28.989 29.700 -0.010 0.000 0.779 235 E HN 0.225 nan 8.360 nan 0.000 0.466 236 A N 0.796 123.603 122.820 -0.022 0.000 1.884 236 A HA -0.320 3.997 4.320 -0.005 0.000 0.219 236 A C 2.322 179.886 177.584 -0.034 0.000 1.197 236 A CA 2.287 54.293 52.037 -0.052 0.000 0.637 236 A CB -1.230 17.759 19.000 -0.018 0.000 0.827 236 A HN 0.561 nan 8.150 nan 0.000 0.450 237 H N -0.018 119.001 119.070 -0.086 0.000 2.352 237 H HA -0.143 4.410 4.556 -0.005 0.000 0.299 237 H C 2.328 177.608 175.328 -0.079 0.000 1.097 237 H CA 2.401 58.391 56.048 -0.096 0.000 1.311 237 H CB -0.073 29.549 29.762 -0.232 0.000 1.377 237 H HN 0.455 nan 8.280 nan 0.000 0.504 238 K N 0.403 120.851 120.400 0.081 0.000 2.057 238 K HA -0.007 4.310 4.320 -0.005 0.000 0.207 238 K C 2.498 179.127 176.600 0.050 0.000 1.049 238 K CA 1.115 57.441 56.287 0.066 0.000 0.931 238 K CB -0.923 31.600 32.500 0.039 0.000 0.714 238 K HN 0.503 nan 8.250 nan 0.000 0.440 239 A N 0.982 123.834 122.820 0.055 0.000 1.865 239 A HA -0.017 4.300 4.320 -0.005 0.000 0.217 239 A C 2.398 180.097 177.584 0.190 0.000 1.191 239 A CA 1.943 54.079 52.037 0.165 0.000 0.623 239 A CB -0.685 18.361 19.000 0.077 0.000 0.826 239 A HN 0.477 nan 8.150 nan 0.000 0.444 240 L N -0.700 120.518 121.223 -0.007 0.000 2.079 240 L HA -0.253 4.084 4.340 -0.005 0.000 0.210 240 L C 2.479 179.326 176.870 -0.038 0.000 1.081 240 L CA 1.127 55.946 54.840 -0.035 0.000 0.752 240 L CB -0.691 41.259 42.059 -0.181 0.000 0.896 240 L HN 0.476 nan 8.230 nan 0.000 0.433 241 C N -0.173 119.068 119.300 -0.097 0.000 2.443 241 C HA -0.096 4.362 4.460 -0.005 0.000 0.290 241 C C 2.623 177.597 174.990 -0.028 0.000 1.476 241 C CA -0.036 58.928 59.018 -0.089 0.000 1.772 241 C CB -1.010 26.684 27.740 -0.076 0.000 1.714 241 C HN 0.416 nan 8.230 nan 0.000 0.562 242 I N 0.627 121.214 120.570 0.028 0.000 2.286 242 I HA -0.018 4.149 4.170 -0.005 0.000 0.245 242 I C 1.357 177.470 176.117 -0.007 0.000 1.104 242 I CA 0.917 62.231 61.300 0.023 0.000 1.397 242 I CB -1.199 36.834 38.000 0.056 0.000 1.072 242 I HN 0.240 nan 8.210 nan 0.000 0.417 243 L N 2.393 123.624 121.223 0.014 0.000 2.485 243 L HA 0.061 4.398 4.340 -0.005 0.000 0.275 243 L C -2.035 174.787 176.870 -0.080 0.000 1.207 243 L CA -1.404 53.424 54.840 -0.019 0.000 0.855 243 L CB -0.622 41.440 42.059 0.005 0.000 1.114 243 L HN -0.059 nan 8.230 nan 0.000 0.485 244 P HA 0.060 nan 4.420 nan 0.000 0.267 244 P C 0.732 177.811 177.300 -0.367 0.000 1.205 244 P CA 0.610 63.636 63.100 -0.124 0.000 0.765 244 P CB 0.863 32.591 31.700 0.046 0.000 0.828 245 G N 1.576 109.880 108.800 -0.827 0.000 2.179 245 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.260 245 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.260 245 G C -0.039 174.578 174.900 -0.471 0.000 0.977 245 G CA -0.143 44.200 45.100 -1.263 0.000 0.641 245 G HN 0.519 nan 8.290 nan 0.000 0.533 246 V N 1.446 121.182 119.914 -0.297 0.000 2.311 246 V HA 0.719 4.836 4.120 -0.005 0.000 0.275 246 V C 1.054 177.060 176.094 -0.147 0.000 1.022 246 V CA 0.061 62.253 62.300 -0.180 0.000 0.830 246 V CB 0.913 32.645 31.823 -0.152 0.000 1.012 246 V HN 0.659 nan 8.190 nan 0.000 0.452 247 G N 2.751 111.485 108.800 -0.110 0.000 2.642 247 G HA2 0.421 4.378 3.960 -0.005 0.000 0.291 247 G HA3 0.421 4.378 3.960 -0.005 0.000 0.291 247 G C 1.150 176.013 174.900 -0.062 0.000 1.345 247 G CA 0.416 45.475 45.100 -0.067 0.000 1.043 247 G HN 0.659 nan 8.290 nan 0.000 0.528 248 T N -2.473 112.102 114.554 0.035 0.000 2.833 248 T HA -0.185 4.162 4.350 -0.005 0.000 0.269 248 T C 1.939 176.746 174.700 0.178 0.000 1.054 248 T CA 1.740 63.958 62.100 0.197 0.000 1.135 248 T CB -0.193 68.829 68.868 0.256 0.000 0.869 248 T HN 0.401 nan 8.240 nan 0.000 0.466 249 Q N 0.830 120.675 119.800 0.074 0.000 2.046 249 Q HA -0.050 4.287 4.340 -0.005 0.000 0.200 249 Q C 2.480 178.461 176.000 -0.032 0.000 0.975 249 Q CA 1.431 57.259 55.803 0.042 0.000 0.836 249 Q CB -0.444 28.320 28.738 0.043 0.000 0.896 249 Q HN 0.524 nan 8.270 nan 0.000 0.428 250 V N 1.442 121.331 119.914 -0.041 0.000 2.427 250 V HA -0.237 3.881 4.120 -0.005 0.000 0.248 250 V C 2.539 178.541 176.094 -0.153 0.000 1.051 250 V CA 1.671 63.927 62.300 -0.073 0.000 1.048 250 V CB -1.104 30.708 31.823 -0.019 0.000 0.666 250 V HN 0.437 nan 8.190 nan 0.000 0.456 251 A N -0.356 122.351 122.820 -0.188 0.000 1.908 251 A HA -0.267 4.051 4.320 -0.005 0.000 0.218 251 A C 2.051 179.537 177.584 -0.162 0.000 1.181 251 A CA 2.049 53.901 52.037 -0.309 0.000 0.627 251 A CB -0.571 17.972 19.000 -0.762 0.000 0.818 251 A HN 0.529 nan 8.150 nan 0.000 0.445 252 D N -0.530 119.865 120.400 -0.009 0.000 2.117 252 D HA -0.113 4.524 4.640 -0.005 0.000 0.198 252 D C 2.065 178.277 176.300 -0.147 0.000 0.982 252 D CA 1.315 55.368 54.000 0.088 0.000 0.828 252 D CB -0.480 40.398 40.800 0.129 0.000 0.967 252 D HN 0.432 nan 8.370 nan 0.000 0.464 253 C N 0.643 119.748 119.300 -0.324 0.000 2.413 253 C HA -0.115 4.342 4.460 -0.005 0.000 0.276 253 C C 2.857 177.531 174.990 -0.527 0.000 1.248 253 C CA 0.221 58.846 59.018 -0.654 0.000 1.742 253 C CB -0.971 25.982 27.740 -1.313 0.000 2.017 253 C HN 0.355 nan 8.230 nan 0.000 0.481 254 I N -0.214 120.149 120.570 -0.345 0.000 2.252 254 I HA -0.201 3.966 4.170 -0.005 0.000 0.245 254 I C 2.539 178.569 176.117 -0.146 0.000 1.102 254 I CA 1.243 62.428 61.300 -0.191 0.000 1.385 254 I CB -0.572 37.345 38.000 -0.138 0.000 1.064 254 I HN 0.390 nan 8.210 nan 0.000 0.414 255 C N 0.424 119.659 119.300 -0.109 0.000 2.432 255 C HA -0.147 4.310 4.460 -0.005 0.000 0.277 255 C C 2.777 177.695 174.990 -0.120 0.000 1.249 255 C CA 0.561 59.547 59.018 -0.054 0.000 1.725 255 C CB -0.897 26.905 27.740 0.103 0.000 2.028 255 C HN 0.513 nan 8.230 nan 0.000 0.477 256 L N 0.507 121.626 121.223 -0.175 0.000 2.027 256 L HA -0.026 4.311 4.340 -0.005 0.000 0.206 256 L C 2.186 178.938 176.870 -0.196 0.000 1.074 256 L CA 2.091 56.812 54.840 -0.197 0.000 0.745 256 L CB -0.490 41.427 42.059 -0.237 0.000 0.898 256 L HN 0.293 nan 8.230 nan 0.000 0.433 257 M N -1.695 117.772 119.600 -0.221 0.000 2.509 257 M HA 0.215 4.692 4.480 -0.005 0.000 0.250 257 M C 1.472 177.693 176.300 -0.131 0.000 1.132 257 M CA 0.839 56.017 55.300 -0.204 0.000 1.080 257 M CB 0.147 32.633 32.600 -0.190 0.000 1.408 257 M HN 0.379 nan 8.290 nan 0.000 0.484 258 A N -0.449 122.310 122.820 -0.101 0.000 2.377 258 A HA 0.384 4.701 4.320 -0.005 0.000 0.209 258 A C 1.195 178.743 177.584 -0.061 0.000 1.359 258 A CA -0.193 51.804 52.037 -0.066 0.000 1.026 258 A CB 0.412 19.385 19.000 -0.045 0.000 1.224 258 A HN 0.356 nan 8.150 nan 0.000 0.528 259 L N 0.441 121.622 121.223 -0.071 0.000 2.965 259 L HA 0.229 4.566 4.340 -0.005 0.000 0.254 259 L C -0.622 176.219 176.870 -0.048 0.000 1.220 259 L CA -0.211 54.592 54.840 -0.062 0.000 1.023 259 L CB -0.026 41.991 42.059 -0.071 0.000 1.355 259 L HN 0.192 nan 8.230 nan 0.000 0.545 260 D N 1.096 121.472 120.400 -0.041 0.000 2.708 260 D HA -0.152 4.485 4.640 -0.005 0.000 0.236 260 D C 0.043 176.306 176.300 -0.062 0.000 1.146 260 D CA 0.829 54.813 54.000 -0.025 0.000 0.662 260 D CB -0.513 40.280 40.800 -0.012 0.000 1.059 260 D HN 0.286 nan 8.370 nan 0.000 0.428 261 K N 0.438 120.780 120.400 -0.097 0.000 2.459 261 K HA 0.190 4.507 4.320 -0.005 0.000 0.218 261 K C -1.500 174.959 176.600 -0.235 0.000 1.067 261 K CA -1.485 54.693 56.287 -0.181 0.000 1.045 261 K CB 1.362 33.736 32.500 -0.210 0.000 1.623 261 K HN 0.094 nan 8.250 nan 0.000 0.509 262 P HA -0.192 nan 4.420 nan 0.000 0.226 262 P C 0.817 177.990 177.300 -0.212 0.000 1.146 262 P CA 1.108 64.085 63.100 -0.205 0.000 0.773 262 P CB 0.442 31.649 31.700 -0.823 0.000 0.772 263 Q N -0.672 118.950 119.800 -0.296 0.000 2.356 263 Q HA 0.178 4.515 4.340 -0.005 0.000 0.205 263 Q C 0.616 176.407 176.000 -0.349 0.000 0.901 263 Q CA 0.001 55.668 55.803 -0.228 0.000 0.938 263 Q CB -0.261 28.376 28.738 -0.167 0.000 1.081 263 Q HN 0.022 nan 8.270 nan 0.000 0.517 264 A N 1.374 123.831 122.820 -0.606 0.000 2.450 264 A HA 0.442 4.759 4.320 -0.005 0.000 0.255 264 A C -0.326 177.133 177.584 -0.208 0.000 1.096 264 A CA -0.307 51.341 52.037 -0.648 0.000 0.778 264 A CB 0.603 19.204 19.000 -0.665 0.000 1.031 264 A HN 0.149 nan 8.150 nan 0.000 0.494 265 V N 6.196 126.078 119.914 -0.053 0.000 2.304 265 V HA 0.262 4.379 4.120 -0.005 0.000 0.278 265 V C -2.399 173.709 176.094 0.024 0.000 1.018 265 V CA -1.471 60.828 62.300 -0.001 0.000 0.814 265 V CB 1.217 33.099 31.823 0.098 0.000 1.021 265 V HN 0.769 nan 8.190 nan 0.000 0.440 266 P HA 0.148 nan 4.420 nan 0.000 0.267 266 P C -0.570 176.751 177.300 0.035 0.000 1.205 266 P CA 0.125 63.200 63.100 -0.042 0.000 0.765 266 P CB 0.755 32.345 31.700 -0.183 0.000 0.828 267 V N 4.508 124.479 119.914 0.096 0.000 2.304 267 V HA 0.242 4.359 4.120 -0.005 0.000 0.278 267 V C 0.355 176.545 176.094 0.161 0.000 1.018 267 V CA -0.361 62.042 62.300 0.172 0.000 0.814 267 V CB 0.912 32.861 31.823 0.209 0.000 1.021 267 V HN 0.627 nan 8.190 nan 0.000 0.440 268 D N 4.309 124.830 120.400 0.202 0.000 2.627 268 D HA 0.302 4.939 4.640 -0.005 0.000 0.259 268 D C 1.177 177.593 176.300 0.193 0.000 1.164 268 D CA -0.522 53.594 54.000 0.192 0.000 1.087 268 D CB 1.729 42.698 40.800 0.282 0.000 1.217 268 D HN 0.062 nan 8.370 nan 0.000 0.630 269 V N 0.243 120.223 119.914 0.111 0.000 2.343 269 V HA -0.231 3.886 4.120 -0.005 0.000 0.247 269 V C 2.426 178.489 176.094 -0.051 0.000 1.051 269 V CA 1.584 63.844 62.300 -0.066 0.000 1.036 269 V CB -1.045 30.693 31.823 -0.141 0.000 0.654 269 V HN 0.519 nan 8.190 nan 0.000 0.451 270 H N -0.686 118.472 119.070 0.146 0.000 2.267 270 H HA -0.161 4.393 4.556 -0.004 0.000 0.297 270 H C 2.387 177.837 175.328 0.204 0.000 1.080 270 H CA 1.926 58.066 56.048 0.153 0.000 1.278 270 H CB -0.266 29.549 29.762 0.089 0.000 1.365 270 H HN 0.276 nan 8.280 nan 0.000 0.489 271 M N -0.470 119.376 119.600 0.411 0.000 2.358 271 M HA -0.203 4.274 4.480 -0.005 0.000 0.264 271 M C 2.269 178.774 176.300 0.341 0.000 1.064 271 M CA 0.728 56.231 55.300 0.338 0.000 1.093 271 M CB -1.011 31.763 32.600 0.290 0.000 1.401 271 M HN 0.491 nan 8.290 nan 0.000 0.440 272 W N 0.626 121.979 121.300 0.089 0.000 2.409 272 W HA -0.176 4.481 4.660 -0.005 0.000 0.299 272 W C 1.848 178.425 176.519 0.096 0.000 1.203 272 W CA 1.326 58.686 57.345 0.025 0.000 1.298 272 W CB -0.342 29.069 29.460 -0.082 0.000 1.127 272 W HN 0.297 nan 8.180 nan 0.000 0.528 273 H N 0.267 119.495 119.070 0.263 0.000 2.428 273 H HA -0.024 4.529 4.556 -0.005 0.000 0.296 273 H C 2.308 177.690 175.328 0.090 0.000 1.062 273 H CA 1.478 57.611 56.048 0.141 0.000 1.350 273 H CB -0.558 29.295 29.762 0.151 0.000 1.403 273 H HN 0.238 nan 8.280 nan 0.000 0.533 274 I N 0.413 121.145 120.570 0.270 0.000 2.226 274 I HA -0.226 3.941 4.170 -0.005 0.000 0.245 274 I C 2.624 178.918 176.117 0.296 0.000 1.100 274 I CA 0.988 62.447 61.300 0.265 0.000 1.374 274 I CB -0.226 37.962 38.000 0.312 0.000 1.057 274 I HN 0.158 nan 8.210 nan 0.000 0.413 275 A N 0.050 123.001 122.820 0.220 0.000 1.933 275 A HA -0.235 4.083 4.320 -0.005 0.000 0.218 275 A C 2.251 179.838 177.584 0.004 0.000 1.175 275 A CA 1.480 53.554 52.037 0.061 0.000 0.628 275 A CB -0.469 18.257 19.000 -0.457 0.000 0.814 275 A HN 0.468 nan 8.150 nan 0.000 0.444 276 Q N -1.264 118.483 119.800 -0.089 0.000 2.062 276 Q HA -0.089 4.248 4.340 -0.005 0.000 0.196 276 Q C 2.435 178.385 176.000 -0.083 0.000 0.967 276 Q CA 1.298 57.010 55.803 -0.151 0.000 0.832 276 Q CB -0.168 28.494 28.738 -0.126 0.000 0.899 276 Q HN 0.684 nan 8.270 nan 0.000 0.442 277 R N 0.536 121.026 120.500 -0.016 0.000 2.090 277 R HA -0.116 4.221 4.340 -0.005 0.000 0.228 277 R C 0.781 177.018 176.300 -0.105 0.000 1.110 277 R CA 1.495 57.574 56.100 -0.035 0.000 0.973 277 R CB 0.267 30.568 30.300 0.001 0.000 0.869 277 R HN 0.209 nan 8.270 nan 0.000 0.440 278 D N -1.211 119.100 120.400 -0.148 0.000 2.355 278 D HA -0.024 4.613 4.640 -0.005 0.000 0.206 278 D C 0.419 176.329 176.300 -0.649 0.000 1.010 278 D CA 0.783 54.478 54.000 -0.507 0.000 0.875 278 D CB 0.367 40.657 40.800 -0.850 0.000 0.966 278 D HN 0.316 nan 8.370 nan 0.000 0.512 279 Y N 0.025 120.262 120.300 -0.106 0.000 2.563 279 Y HA 0.159 4.706 4.550 -0.005 0.000 0.250 279 Y C 0.607 176.450 175.900 -0.095 0.000 1.126 279 Y CA -0.344 57.736 58.100 -0.033 0.000 1.231 279 Y CB 0.481 38.993 38.460 0.086 0.000 1.288 279 Y HN -0.265 nan 8.280 nan 0.000 0.537 280 S N -0.245 115.424 115.700 -0.052 0.000 3.533 280 S HA -0.278 4.189 4.470 -0.005 0.000 0.347 280 S C -0.057 174.336 174.600 -0.346 0.000 1.101 280 S CA 0.645 58.740 58.200 -0.175 0.000 1.009 280 S CB -1.715 61.429 63.200 -0.093 0.000 0.916 280 S HN 0.646 nan 8.310 nan 0.000 0.496 281 W N 3.070 124.031 121.300 -0.565 0.000 2.218 281 W HA 0.493 5.151 4.660 -0.004 0.000 0.326 281 W C 0.331 176.316 176.519 -0.891 0.000 1.276 281 W CA 0.383 57.280 57.345 -0.747 0.000 1.210 281 W CB 0.441 29.327 29.460 -0.957 0.000 1.143 281 W HN 0.290 nan 8.180 nan 0.000 0.563 282 H N 4.515 122.738 119.070 -1.411 0.000 2.930 282 H HA 0.285 4.838 4.556 -0.005 0.000 0.371 282 H C -2.265 171.998 175.328 -1.774 0.000 1.169 282 H CA -2.104 53.195 56.048 -1.249 0.000 1.157 282 H CB 1.406 30.803 29.762 -0.609 0.000 1.789 282 H HN 0.121 nan 8.280 nan 0.000 0.547 283 P HA 0.042 nan 4.420 nan 0.000 0.265 283 P C 0.376 177.446 177.300 -0.383 0.000 1.193 283 P CA 0.407 63.139 63.100 -0.614 0.000 0.765 283 P CB 0.994 32.634 31.700 -0.100 0.000 0.823 284 T N 0.233 114.637 114.554 -0.251 0.000 3.071 284 T HA 0.037 4.384 4.350 -0.005 0.000 0.239 284 T C 1.869 176.530 174.700 -0.065 0.000 0.997 284 T CA 1.329 63.337 62.100 -0.154 0.000 1.134 284 T CB -0.853 67.943 68.868 -0.120 0.000 0.928 284 T HN 0.467 nan 8.240 nan 0.000 0.453 285 T N 0.129 114.675 114.554 -0.013 0.000 3.215 285 T HA 0.619 4.966 4.350 -0.005 0.000 0.254 285 T C 0.650 175.362 174.700 0.021 0.000 1.149 285 T CA 1.196 63.305 62.100 0.015 0.000 1.042 285 T CB -0.641 68.255 68.868 0.046 0.000 0.966 285 T HN 0.600 nan 8.240 nan 0.000 0.534 286 S N -1.807 113.899 115.700 0.009 0.000 2.661 286 S HA 0.748 5.215 4.470 -0.005 0.000 0.268 286 S C 0.058 174.657 174.600 -0.003 0.000 1.162 286 S CA 0.415 58.627 58.200 0.021 0.000 0.817 286 S CB 0.136 63.377 63.200 0.067 0.000 1.141 286 S HN 0.770 nan 8.310 nan 0.000 0.477 287 Q N -0.707 119.099 119.800 0.010 0.000 2.055 287 Q HA 0.817 5.154 4.340 -0.005 0.000 0.226 287 Q C 0.507 176.523 176.000 0.027 0.000 0.805 287 Q CA 0.545 56.345 55.803 -0.004 0.000 1.072 287 Q CB -0.064 28.661 28.738 -0.021 0.000 1.219 287 Q HN 2.333 nan 8.270 nan 0.000 0.451 288 A N 0.450 123.307 122.820 0.062 0.000 2.492 288 A HA 0.595 4.912 4.320 -0.005 0.000 0.236 288 A C 0.802 178.446 177.584 0.101 0.000 1.078 288 A CA 0.627 52.707 52.037 0.071 0.000 0.773 288 A CB 0.025 19.072 19.000 0.078 0.000 1.023 288 A HN 1.212 nan 8.150 nan 0.000 0.504 289 K N 0.751 121.195 120.400 0.073 0.000 2.459 289 K HA 0.578 4.896 4.320 -0.005 0.000 0.218 289 K C 0.323 176.963 176.600 0.068 0.000 1.067 289 K CA 0.334 56.676 56.287 0.093 0.000 1.045 289 K CB -0.137 32.397 32.500 0.056 0.000 1.623 289 K HN 2.704 nan 8.250 nan 0.000 0.509 290 G N 1.183 110.037 108.800 0.089 0.000 2.347 290 G HA2 0.171 4.128 3.960 -0.005 0.000 0.477 290 G HA3 0.171 4.128 3.960 -0.005 0.000 0.477 290 G C -3.267 171.306 174.900 -0.545 0.000 1.349 290 G CA -0.778 44.224 45.100 -0.163 0.000 1.000 290 G HN 0.287 nan 8.290 nan 0.000 0.605 291 P HA 0.420 nan 4.420 nan 0.000 0.268 291 P C -0.075 176.973 177.300 -0.419 0.000 1.282 291 P CA -0.068 62.350 63.100 -1.136 0.000 0.880 291 P CB 0.247 31.330 31.700 -1.028 0.000 0.971 292 C N 6.491 125.662 119.300 -0.214 0.000 2.399 292 C HA 0.351 4.809 4.460 -0.005 0.000 0.348 292 C C -0.556 174.428 174.990 -0.009 0.000 1.183 292 C CA -1.640 57.335 59.018 -0.071 0.000 2.023 292 C CB 1.618 29.350 27.740 -0.013 0.000 2.361 292 C HN 0.503 nan 8.230 nan 0.000 0.521 293 P HA -0.184 nan 4.420 nan 0.000 0.217 293 P C 1.196 178.525 177.300 0.047 0.000 1.148 293 P CA 2.652 65.767 63.100 0.024 0.000 0.834 293 P CB 0.157 31.866 31.700 0.016 0.000 0.783 294 Q N 0.251 120.086 119.800 0.058 0.000 2.089 294 Q HA -0.073 4.264 4.340 -0.005 0.000 0.195 294 Q C 2.255 178.339 176.000 0.139 0.000 0.963 294 Q CA 2.220 58.069 55.803 0.078 0.000 0.834 294 Q CB -2.119 26.658 28.738 0.065 0.000 0.906 294 Q HN 0.498 nan 8.270 nan 0.000 0.452 295 T N -0.563 114.110 114.554 0.197 0.000 2.777 295 T HA -0.181 4.167 4.350 -0.005 0.000 0.266 295 T C 1.682 176.618 174.700 0.392 0.000 1.040 295 T CA 1.272 63.600 62.100 0.381 0.000 1.141 295 T CB -0.466 68.738 68.868 0.559 0.000 0.868 295 T HN 0.534 nan 8.240 nan 0.000 0.444 296 N N 2.144 121.007 118.700 0.270 0.000 2.149 296 N HA -0.093 4.644 4.740 -0.005 0.000 0.188 296 N C 2.393 177.981 175.510 0.128 0.000 1.019 296 N CA 2.173 55.349 53.050 0.211 0.000 0.857 296 N CB -0.648 37.906 38.487 0.112 0.000 0.997 296 N HN 0.787 nan 8.380 nan 0.000 0.426 297 K N 1.529 121.990 120.400 0.101 0.000 2.057 297 K HA -0.139 4.178 4.320 -0.005 0.000 0.207 297 K C 1.956 178.596 176.600 0.067 0.000 1.049 297 K CA 1.737 58.056 56.287 0.054 0.000 0.931 297 K CB -0.971 31.548 32.500 0.032 0.000 0.714 297 K HN 0.499 nan 8.250 nan 0.000 0.440 298 E N -0.072 120.202 120.200 0.124 0.000 2.077 298 E HA -0.102 4.245 4.350 -0.005 0.000 0.193 298 E C 2.125 178.758 176.600 0.055 0.000 0.989 298 E CA 0.914 57.411 56.400 0.162 0.000 0.800 298 E CB -0.100 29.781 29.700 0.302 0.000 0.746 298 E HN 0.469 nan 8.360 nan 0.000 0.452 299 L N 0.309 121.437 121.223 -0.159 0.000 2.012 299 L HA -0.158 4.180 4.340 -0.005 0.000 0.210 299 L C 2.483 179.131 176.870 -0.369 0.000 1.073 299 L CA 1.719 56.115 54.840 -0.740 0.000 0.748 299 L CB -0.832 40.770 42.059 -0.761 0.000 0.891 299 L HN 0.368 nan 8.230 nan 0.000 0.431 300 G N -0.573 108.189 108.800 -0.064 0.000 2.469 300 G HA2 -0.342 3.616 3.960 -0.005 0.000 0.219 300 G HA3 -0.342 3.616 3.960 -0.005 0.000 0.219 300 G C 1.282 176.202 174.900 0.033 0.000 1.150 300 G CA 1.247 46.390 45.100 0.073 0.000 0.763 300 G HN 0.525 nan 8.290 nan 0.000 0.561 301 N N -0.463 118.243 118.700 0.010 0.000 2.188 301 N HA -0.097 4.641 4.740 -0.005 0.000 0.184 301 N C 1.953 177.435 175.510 -0.047 0.000 1.018 301 N CA 0.907 53.964 53.050 0.012 0.000 0.858 301 N CB -0.212 38.299 38.487 0.039 0.000 0.989 301 N HN 0.348 nan 8.380 nan 0.000 0.426 302 F N 1.541 121.334 119.950 -0.262 0.000 2.069 302 F HA -0.174 4.351 4.527 -0.004 0.000 0.298 302 F C 1.772 177.279 175.800 -0.489 0.000 1.113 302 F CA 1.520 59.282 58.000 -0.397 0.000 1.214 302 F CB -0.669 37.924 39.000 -0.679 0.000 0.978 302 F HN -0.050 nan 8.300 nan 0.000 0.474 303 F N 0.101 119.669 119.950 -0.638 0.000 2.171 303 F HA -0.164 4.360 4.527 -0.005 0.000 0.300 303 F C 2.760 178.214 175.800 -0.576 0.000 1.090 303 F CA 1.265 58.715 58.000 -0.917 0.000 1.293 303 F CB -0.487 38.182 39.000 -0.552 0.000 1.013 303 F HN -0.115 nan 8.300 nan 0.000 0.486 304 R N -0.079 120.369 120.500 -0.085 0.000 2.081 304 R HA -0.175 4.162 4.340 -0.005 0.000 0.235 304 R C 2.507 178.763 176.300 -0.074 0.000 1.131 304 R CA 1.523 57.618 56.100 -0.008 0.000 0.960 304 R CB -0.492 29.825 30.300 0.029 0.000 0.856 304 R HN 0.112 nan 8.270 nan 0.000 0.436 305 S N -0.039 115.556 115.700 -0.175 0.000 2.423 305 S HA -0.092 4.375 4.470 -0.005 0.000 0.231 305 S C 1.689 176.143 174.600 -0.243 0.000 1.014 305 S CA 0.897 58.998 58.200 -0.165 0.000 0.965 305 S CB -0.110 62.996 63.200 -0.156 0.000 0.785 305 S HN 0.333 nan 8.310 nan 0.000 0.495 306 L N -0.305 120.622 121.223 -0.494 0.000 2.162 306 L HA 0.289 4.626 4.340 -0.005 0.000 0.205 306 L C 1.519 178.214 176.870 -0.291 0.000 1.086 306 L CA 1.434 55.930 54.840 -0.573 0.000 0.778 306 L CB -0.565 40.803 42.059 -1.151 0.000 0.928 306 L HN 0.419 nan 8.230 nan 0.000 0.446 307 W N -0.016 121.212 121.300 -0.120 0.000 2.915 307 W HA 0.603 5.261 4.660 -0.005 0.000 0.276 307 W C 1.178 177.818 176.519 0.202 0.000 1.215 307 W CA 0.615 57.945 57.345 -0.026 0.000 1.514 307 W CB -0.864 28.452 29.460 -0.240 0.000 1.017 307 W HN 0.263 nan 8.180 nan 0.000 0.598 308 G N 0.488 109.488 108.800 0.334 0.000 2.500 308 G HA2 -0.220 3.738 3.960 -0.005 0.000 0.209 308 G HA3 -0.220 3.738 3.960 -0.005 0.000 0.209 308 G C -2.031 173.022 174.900 0.255 0.000 1.283 308 G CA -0.413 44.867 45.100 0.299 0.000 0.960 308 G HN -0.199 nan 8.290 nan 0.000 0.528 309 P HA 0.011 nan 4.420 nan 0.000 0.220 309 P C 0.610 177.966 177.300 0.093 0.000 1.144 309 P CA 1.425 64.610 63.100 0.141 0.000 0.800 309 P CB -0.084 31.710 31.700 0.157 0.000 0.772 310 Y N -2.045 118.320 120.300 0.110 0.000 2.751 310 Y HA 0.467 5.014 4.550 -0.005 0.000 0.289 310 Y C 1.875 177.927 175.900 0.253 0.000 1.110 310 Y CA -0.691 57.484 58.100 0.125 0.000 1.251 310 Y CB -0.783 37.699 38.460 0.037 0.000 1.178 310 Y HN -0.114 nan 8.280 nan 0.000 0.540 311 A N 0.124 123.113 122.820 0.280 0.000 1.948 311 A HA -0.189 4.129 4.320 -0.005 0.000 0.220 311 A C 2.566 180.188 177.584 0.062 0.000 1.177 311 A CA 2.082 54.259 52.037 0.233 0.000 0.636 311 A CB -1.087 18.078 19.000 0.275 0.000 0.815 311 A HN 0.571 nan 8.150 nan 0.000 0.449 312 G N -1.579 107.268 108.800 0.078 0.000 2.440 312 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.218 312 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.218 312 G C 1.287 176.196 174.900 0.014 0.000 1.154 312 G CA 1.090 46.198 45.100 0.013 0.000 0.767 312 G HN 0.631 nan 8.290 nan 0.000 0.552 313 W N 0.982 122.206 121.300 -0.127 0.000 2.388 313 W HA 0.254 4.912 4.660 -0.004 0.000 0.294 313 W C 2.956 179.164 176.519 -0.518 0.000 1.212 313 W CA 0.837 58.137 57.345 -0.076 0.000 1.271 313 W CB -0.683 29.003 29.460 0.377 0.000 1.126 313 W HN 0.276 nan 8.180 nan 0.000 0.535 314 A N -0.168 122.052 122.820 -1.000 0.000 1.933 314 A HA -0.247 4.071 4.320 -0.005 0.000 0.218 314 A C 2.071 178.962 177.584 -1.154 0.000 1.175 314 A CA 1.787 52.619 52.037 -2.008 0.000 0.628 314 A CB -0.900 16.111 19.000 -3.315 0.000 0.814 314 A HN 0.334 nan 8.150 nan 0.000 0.444 315 Q N 0.207 119.539 119.800 -0.779 0.000 2.084 315 Q HA -0.180 4.158 4.340 -0.005 0.000 0.202 315 Q C 2.141 177.982 176.000 -0.264 0.000 0.978 315 Q CA 2.009 57.557 55.803 -0.424 0.000 0.844 315 Q CB -0.488 28.105 28.738 -0.243 0.000 0.898 315 Q HN 0.545 nan 8.270 nan 0.000 0.426 316 A N 0.335 123.004 122.820 -0.252 0.000 1.940 316 A HA -0.129 4.189 4.320 -0.005 0.000 0.219 316 A C 2.341 179.862 177.584 -0.105 0.000 1.176 316 A CA 1.705 53.642 52.037 -0.167 0.000 0.631 316 A CB -0.665 18.205 19.000 -0.217 0.000 0.814 316 A HN 0.281 nan 8.150 nan 0.000 0.446 317 V N 0.115 119.936 119.914 -0.156 0.000 2.307 317 V HA -0.238 3.879 4.120 -0.005 0.000 0.245 317 V C 2.533 178.481 176.094 -0.244 0.000 1.045 317 V CA 1.873 64.091 62.300 -0.137 0.000 1.024 317 V CB -0.810 30.915 31.823 -0.163 0.000 0.651 317 V HN 0.567 nan 8.190 nan 0.000 0.449 318 L N -1.261 119.805 121.223 -0.261 0.000 2.093 318 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 318 L C 2.417 179.195 176.870 -0.153 0.000 1.085 318 L CA 1.742 56.453 54.840 -0.214 0.000 0.755 318 L CB -0.637 41.379 42.059 -0.071 0.000 0.904 318 L HN 0.346 nan 8.230 nan 0.000 0.435 319 F N 0.581 120.402 119.950 -0.216 0.000 2.102 319 F HA -0.282 4.242 4.527 -0.005 0.000 0.298 319 F C 2.925 178.567 175.800 -0.262 0.000 1.105 319 F CA 1.828 59.702 58.000 -0.210 0.000 1.239 319 F CB -0.253 38.636 39.000 -0.185 0.000 0.991 319 F HN -0.012 nan 8.300 nan 0.000 0.474 320 S N 0.150 115.818 115.700 -0.053 0.000 2.353 320 S HA -0.237 4.230 4.470 -0.005 0.000 0.222 320 S C 2.307 176.700 174.600 -0.345 0.000 1.035 320 S CA 1.514 59.634 58.200 -0.133 0.000 1.025 320 S CB -0.934 62.238 63.200 -0.047 0.000 0.902 320 S HN 0.523 nan 8.310 nan 0.000 0.440 321 A N 0.618 123.089 122.820 -0.582 0.000 1.933 321 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 321 A C 1.922 179.129 177.584 -0.629 0.000 1.175 321 A CA 2.071 53.413 52.037 -1.158 0.000 0.628 321 A CB -1.100 17.013 19.000 -1.478 0.000 0.814 321 A HN 0.655 nan 8.150 nan 0.000 0.444 322 D N -0.378 119.763 120.400 -0.431 0.000 2.219 322 D HA -0.052 4.585 4.640 -0.005 0.000 0.205 322 D C 1.738 177.890 176.300 -0.245 0.000 0.970 322 D CA 0.635 54.479 54.000 -0.260 0.000 0.851 322 D CB -0.182 40.516 40.800 -0.170 0.000 0.943 322 D HN 0.441 nan 8.370 nan 0.000 0.488 323 L N -0.428 120.560 121.223 -0.392 0.000 2.191 323 L HA -0.094 4.243 4.340 -0.005 0.000 0.212 323 L C 2.371 179.198 176.870 -0.072 0.000 1.103 323 L CA 0.970 55.648 54.840 -0.269 0.000 0.769 323 L CB -0.114 41.774 42.059 -0.284 0.000 0.908 323 L HN 0.037 nan 8.230 nan 0.000 0.438 324 R N -0.579 119.891 120.500 -0.050 0.000 2.062 324 R HA 0.065 4.403 4.340 -0.005 0.000 0.218 324 R C 1.532 177.873 176.300 0.068 0.000 1.161 324 R CA 0.630 56.768 56.100 0.064 0.000 0.994 324 R CB -0.583 29.834 30.300 0.194 0.000 0.888 324 R HN 0.273 nan 8.270 nan 0.000 0.442 325 Q N 0.000 119.827 119.800 0.044 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 325 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 325 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481