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 2ntm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYLGRILAVG RNSNGSFVAY RVSSRSFPNR TTSIQEERVA VVPVEGHERD DATA SEQUENCE VFRNPYIAYN CIRIVGDTAV VSNGSHTDTI ADKVALGMNL RDAIGLSLLA DATA SEQUENCE MDYEKDELNT PRIAAAINGS EAFIGIVTAD GLMVSRVPEE TPVYISTYEQ DATA SEQUENCE TEPAATEFKA GSPEEAAEFI LKGGEFAAFT HPVTAAAAFN DGEGWNLATR DATA SEQUENCE EM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.490 176.300 0.317 0.000 1.140 1 M CA 0.000 55.446 55.300 0.242 0.000 0.988 1 M CB 0.000 32.720 32.600 0.201 0.000 1.302 2 Y N 2.482 122.876 120.300 0.155 0.000 2.417 2 Y HA 0.545 4.694 4.550 -0.669 0.000 0.336 2 Y C 0.352 176.354 175.900 0.169 0.000 0.961 2 Y CA -0.451 57.770 58.100 0.202 0.000 1.215 2 Y CB 0.594 39.199 38.460 0.242 0.000 1.120 2 Y HN 0.163 nan 8.280 nan 0.000 0.499 3 L N 6.090 127.180 121.223 -0.221 0.000 2.607 3 L HA 0.303 4.243 4.340 -0.666 0.000 0.228 3 L C 1.422 178.012 176.870 -0.466 0.000 1.123 3 L CA 0.391 55.042 54.840 -0.315 0.000 0.890 3 L CB -0.826 40.989 42.059 -0.407 0.000 1.103 3 L HN 1.022 nan 8.230 nan 0.000 0.468 4 G N 1.093 109.385 108.800 -0.846 0.000 2.527 4 G HA2 -0.306 3.254 3.960 -0.666 0.000 0.268 4 G HA3 -0.306 3.254 3.960 -0.666 0.000 0.268 4 G C -0.170 174.519 174.900 -0.353 0.000 1.175 4 G CA -0.288 44.393 45.100 -0.699 0.000 0.962 4 G HN 0.261 nan 8.290 nan 0.000 0.560 5 R N 0.143 120.457 120.500 -0.309 0.000 2.390 5 R HA 0.701 4.641 4.340 -0.666 0.000 0.291 5 R C 0.344 176.536 176.300 -0.180 0.000 1.070 5 R CA 0.038 56.019 56.100 -0.199 0.000 1.014 5 R CB 0.381 30.653 30.300 -0.047 0.000 1.007 5 R HN 0.533 nan 8.270 nan 0.000 0.466 6 I N 4.302 124.754 120.570 -0.197 0.000 2.608 6 I HA 0.458 4.228 4.170 -0.666 0.000 0.295 6 I C -0.935 175.190 176.117 0.012 0.000 1.049 6 I CA -1.399 59.888 61.300 -0.022 0.000 1.063 6 I CB 1.621 39.677 38.000 0.094 0.000 1.248 6 I HN 0.348 nan 8.210 nan 0.000 0.424 7 L N 3.591 124.931 121.223 0.195 0.000 2.371 7 L HA 1.091 5.031 4.340 -0.666 0.000 0.262 7 L C -0.865 176.162 176.870 0.262 0.000 1.006 7 L CA -0.564 54.431 54.840 0.258 0.000 0.818 7 L CB 1.909 44.152 42.059 0.307 0.000 1.354 7 L HN 0.666 nan 8.230 nan 0.000 0.415 8 A N 1.349 124.290 122.820 0.201 0.000 2.498 8 A HA 0.954 4.874 4.320 -0.666 0.000 0.298 8 A C -1.353 176.227 177.584 -0.007 0.000 1.075 8 A CA -0.360 51.789 52.037 0.187 0.000 0.714 8 A CB 2.033 21.140 19.000 0.179 0.000 1.299 8 A HN 1.621 nan 8.150 nan 0.000 0.407 9 V N 0.039 119.858 119.914 -0.158 0.000 3.178 9 V HA 0.934 4.654 4.120 -0.666 0.000 0.302 9 V C -0.002 175.721 176.094 -0.618 0.000 1.262 9 V CA 0.873 62.892 62.300 -0.468 0.000 1.030 9 V CB 2.050 33.736 31.823 -0.227 0.000 1.074 9 V HN 2.691 nan 8.190 nan 0.000 0.438 10 G N 4.172 112.470 108.800 -0.837 0.000 2.362 10 G HA2 0.306 3.866 3.960 -0.666 0.000 0.288 10 G HA3 0.306 3.866 3.960 -0.666 0.000 0.288 10 G C -1.725 172.904 174.900 -0.452 0.000 1.305 10 G CA -0.704 44.099 45.100 -0.496 0.000 0.910 10 G HN 0.901 nan 8.290 nan 0.000 0.518 11 R N 0.262 120.708 120.500 -0.089 0.000 2.686 11 R HA 0.678 4.618 4.340 -0.666 0.000 0.286 11 R C -0.351 176.069 176.300 0.201 0.000 0.969 11 R CA -0.882 55.248 56.100 0.051 0.000 0.898 11 R CB 2.047 32.342 30.300 -0.009 0.000 1.183 11 R HN 0.843 nan 8.270 nan 0.000 0.456 12 N N -1.106 117.751 118.700 0.261 0.000 3.167 12 N HA 0.086 4.426 4.740 -0.666 0.000 0.323 12 N C 0.472 176.082 175.510 0.166 0.000 1.478 12 N CA -0.727 52.463 53.050 0.234 0.000 0.753 12 N CB 0.254 38.916 38.487 0.291 0.000 1.721 12 N HN 0.382 nan 8.380 nan 0.000 0.618 13 S N -1.125 114.653 115.700 0.130 0.000 2.442 13 S HA -0.110 3.960 4.470 -0.666 0.000 0.236 13 S C 0.536 175.204 174.600 0.114 0.000 1.007 13 S CA 0.846 59.102 58.200 0.093 0.000 0.965 13 S CB -0.709 62.527 63.200 0.059 0.000 0.773 13 S HN 0.554 nan 8.310 nan 0.000 0.504 14 N N 1.403 120.219 118.700 0.194 0.000 2.356 14 N HA 0.342 4.682 4.740 -0.666 0.000 0.178 14 N C 0.940 176.680 175.510 0.382 0.000 1.075 14 N CA 0.850 54.061 53.050 0.267 0.000 0.889 14 N CB 0.923 39.549 38.487 0.232 0.000 0.999 14 N HN 0.650 nan 8.380 nan 0.000 0.464 15 G N -0.414 108.534 108.800 0.247 0.000 2.339 15 G HA2 0.062 3.622 3.960 -0.666 0.000 0.275 15 G HA3 0.062 3.622 3.960 -0.666 0.000 0.275 15 G C -1.616 173.100 174.900 -0.307 0.000 1.323 15 G CA -0.678 44.346 45.100 -0.127 0.000 0.927 15 G HN 0.036 nan 8.290 nan 0.000 0.486 16 S N -0.447 114.904 115.700 -0.581 0.000 2.608 16 S HA 0.918 4.988 4.470 -0.666 0.000 0.291 16 S C -0.602 173.765 174.600 -0.388 0.000 1.146 16 S CA -0.002 57.968 58.200 -0.383 0.000 1.043 16 S CB 1.131 64.174 63.200 -0.262 0.000 1.037 16 S HN 1.440 nan 8.310 nan 0.000 0.520 17 F N -0.542 119.353 119.950 -0.091 0.000 2.789 17 F HA 0.844 4.970 4.527 -0.668 0.000 0.319 17 F C -1.408 174.463 175.800 0.118 0.000 1.168 17 F CA -1.368 56.706 58.000 0.122 0.000 0.934 17 F CB 0.922 40.016 39.000 0.158 0.000 1.375 17 F HN 0.480 nan 8.300 nan 0.000 0.480 18 V N -1.119 118.940 119.914 0.242 0.000 2.932 18 V HA 1.002 4.723 4.120 -0.666 0.000 0.307 18 V C -1.130 175.141 176.094 0.295 0.000 1.147 18 V CA -0.527 61.816 62.300 0.071 0.000 0.951 18 V CB 0.741 32.534 31.823 -0.051 0.000 1.031 18 V HN 1.846 nan 8.190 nan 0.000 0.426 19 A N 3.144 126.111 122.820 0.245 0.000 2.498 19 A HA 0.978 4.898 4.320 -0.666 0.000 0.298 19 A C -1.776 175.964 177.584 0.260 0.000 1.075 19 A CA -0.775 51.419 52.037 0.261 0.000 0.714 19 A CB 2.137 21.282 19.000 0.242 0.000 1.299 19 A HN 1.847 nan 8.150 nan 0.000 0.407 20 Y N 0.569 120.920 120.300 0.086 0.000 2.513 20 Y HA 0.716 4.865 4.550 -0.668 0.000 0.340 20 Y C -0.568 175.370 175.900 0.064 0.000 1.055 20 Y CA -0.649 57.493 58.100 0.070 0.000 1.020 20 Y CB 1.703 40.205 38.460 0.071 0.000 1.301 20 Y HN 0.873 nan 8.280 nan 0.000 0.453 21 R N 4.992 125.084 120.500 -0.680 0.000 2.522 21 R HA 0.646 4.586 4.340 -0.666 0.000 0.283 21 R C -2.291 173.667 176.300 -0.569 0.000 1.074 21 R CA -0.623 55.214 56.100 -0.438 0.000 0.925 21 R CB 1.601 31.791 30.300 -0.182 0.000 1.205 21 R HN 0.573 nan 8.270 nan 0.000 0.436 22 V N 3.005 122.741 119.914 -0.297 0.000 2.546 22 V HA 0.376 4.096 4.120 -0.666 0.000 0.284 22 V C -0.159 175.951 176.094 0.026 0.000 1.050 22 V CA -0.028 62.214 62.300 -0.097 0.000 0.981 22 V CB 1.664 33.531 31.823 0.073 0.000 0.990 22 V HN 0.791 nan 8.190 nan 0.000 0.474 23 S N 2.910 118.670 115.700 0.101 0.000 2.614 23 S HA 0.675 4.745 4.470 -0.666 0.000 0.288 23 S C -0.597 174.235 174.600 0.386 0.000 1.137 23 S CA -0.496 57.860 58.200 0.261 0.000 0.992 23 S CB 1.783 65.136 63.200 0.255 0.000 1.026 23 S HN 0.775 nan 8.310 nan 0.000 0.486 24 S N 1.341 117.278 115.700 0.395 0.000 2.541 24 S HA 0.523 4.593 4.470 -0.666 0.000 0.271 24 S C 0.323 174.963 174.600 0.068 0.000 1.133 24 S CA -0.697 57.702 58.200 0.332 0.000 0.876 24 S CB 1.295 64.668 63.200 0.289 0.000 1.105 24 S HN 0.701 nan 8.310 nan 0.000 0.470 25 R N 0.956 121.402 120.500 -0.090 0.000 2.072 25 R HA 0.118 4.058 4.340 -0.666 0.000 0.214 25 R C 1.608 177.801 176.300 -0.177 0.000 1.168 25 R CA 1.177 57.046 56.100 -0.385 0.000 1.020 25 R CB -0.329 29.686 30.300 -0.475 0.000 0.914 25 R HN 0.685 nan 8.270 nan 0.000 0.449 26 S N -0.434 115.219 115.700 -0.078 0.000 2.577 26 S HA 0.206 4.276 4.470 -0.666 0.000 0.219 26 S C 0.038 174.317 174.600 -0.534 0.000 0.962 26 S CA -0.251 57.801 58.200 -0.247 0.000 0.921 26 S CB 0.200 63.246 63.200 -0.256 0.000 0.789 26 S HN 0.123 nan 8.310 nan 0.000 0.497 27 F N 1.081 121.039 119.950 0.013 0.000 2.766 27 F HA 0.401 4.533 4.527 -0.658 0.000 0.355 27 F C -2.694 173.106 175.800 0.001 0.000 1.434 27 F CA -1.637 56.368 58.000 0.009 0.000 1.139 27 F CB 1.773 40.803 39.000 0.050 0.000 1.816 27 F HN 0.009 nan 8.300 nan 0.000 0.600 28 P HA 0.062 nan 4.420 nan 0.000 0.251 28 P C -0.336 176.963 177.300 -0.001 0.000 1.223 28 P CA 0.559 63.689 63.100 0.051 0.000 0.796 28 P CB 0.135 31.852 31.700 0.029 0.000 1.068 29 N N 1.053 119.702 118.700 -0.084 0.000 3.254 29 N HA 0.160 4.500 4.740 -0.666 0.000 0.308 29 N C -0.029 175.449 175.510 -0.054 0.000 1.281 29 N CA -0.117 52.817 53.050 -0.194 0.000 1.212 29 N CB -0.147 37.895 38.487 -0.742 0.000 1.478 29 N HN 0.043 nan 8.380 nan 0.000 0.548 30 R N -0.202 120.304 120.500 0.010 0.000 2.707 30 R HA 0.540 4.480 4.340 -0.666 0.000 0.272 30 R C -0.870 175.448 176.300 0.030 0.000 1.011 30 R CA -0.685 55.431 56.100 0.028 0.000 0.893 30 R CB 2.299 32.623 30.300 0.041 0.000 1.233 30 R HN 0.087 nan 8.270 nan 0.000 0.464 31 T N -0.265 114.301 114.554 0.019 0.000 2.787 31 T HA 0.482 4.433 4.350 -0.666 0.000 0.297 31 T C -1.225 173.481 174.700 0.011 0.000 1.221 31 T CA -0.484 61.630 62.100 0.024 0.000 1.006 31 T CB 1.798 70.682 68.868 0.028 0.000 1.328 31 T HN 0.658 nan 8.240 nan 0.000 0.509 32 T N 0.090 114.658 114.554 0.023 0.000 2.823 32 T HA 0.706 4.656 4.350 -0.666 0.000 0.279 32 T C -0.438 174.270 174.700 0.013 0.000 0.998 32 T CA -0.766 61.344 62.100 0.018 0.000 0.994 32 T CB 1.440 70.340 68.868 0.053 0.000 0.960 32 T HN 0.517 nan 8.240 nan 0.000 0.448 33 S N 2.516 118.215 115.700 -0.002 0.000 2.552 33 S HA 0.566 4.636 4.470 -0.666 0.000 0.314 33 S C -0.301 174.301 174.600 0.003 0.000 1.099 33 S CA -0.959 57.243 58.200 0.002 0.000 1.070 33 S CB 0.084 63.280 63.200 -0.006 0.000 0.998 33 S HN 0.681 nan 8.310 nan 0.000 0.474 34 I N 4.772 125.351 120.570 0.015 0.000 2.474 34 I HA 0.355 4.125 4.170 -0.666 0.000 0.287 34 I C 0.431 176.555 176.117 0.012 0.000 1.048 34 I CA -0.333 60.978 61.300 0.018 0.000 1.383 34 I CB 0.829 38.848 38.000 0.032 0.000 1.412 34 I HN 0.550 nan 8.210 nan 0.000 0.531 35 Q N 3.638 123.442 119.800 0.006 0.000 2.857 35 Q HA 0.289 4.229 4.340 -0.666 0.000 0.319 35 Q C -0.935 175.068 176.000 0.006 0.000 0.963 35 Q CA -0.963 54.843 55.803 0.004 0.000 0.770 35 Q CB 1.238 29.972 28.738 -0.006 0.000 1.492 35 Q HN 0.536 nan 8.270 nan 0.000 0.493 36 E N 1.563 121.766 120.200 0.005 0.000 2.491 36 E HA -0.094 3.856 4.350 -0.666 0.000 0.250 36 E C -0.402 176.199 176.600 0.002 0.000 1.061 36 E CA 0.458 56.863 56.400 0.008 0.000 0.942 36 E CB 0.134 29.837 29.700 0.006 0.000 0.957 36 E HN 0.361 nan 8.360 nan 0.000 0.480 37 E N 1.393 121.599 120.200 0.010 0.000 3.170 37 E HA -0.264 3.686 4.350 -0.666 0.000 0.284 37 E C -0.551 176.035 176.600 -0.024 0.000 0.967 37 E CA 1.543 57.943 56.400 0.000 0.000 0.919 37 E CB -1.547 28.149 29.700 -0.008 0.000 1.469 37 E HN 0.799 nan 8.360 nan 0.000 0.444 38 R N -2.678 117.811 120.500 -0.018 0.000 2.728 38 R HA 0.711 4.651 4.340 -0.666 0.000 0.274 38 R C -1.028 175.259 176.300 -0.022 0.000 1.030 38 R CA -0.979 55.100 56.100 -0.036 0.000 0.876 38 R CB 1.365 31.636 30.300 -0.048 0.000 1.259 38 R HN -0.102 nan 8.270 nan 0.000 0.468 39 V N 0.441 120.335 119.914 -0.034 0.000 2.577 39 V HA 0.836 4.556 4.120 -0.666 0.000 0.303 39 V C -0.579 175.483 176.094 -0.054 0.000 1.042 39 V CA -0.494 61.793 62.300 -0.022 0.000 0.872 39 V CB 1.553 33.380 31.823 0.007 0.000 0.998 39 V HN 0.984 nan 8.190 nan 0.000 0.423 40 A N 4.015 126.798 122.820 -0.061 0.000 2.356 40 A HA 0.897 4.818 4.320 -0.666 0.000 0.323 40 A C -0.796 176.706 177.584 -0.137 0.000 1.119 40 A CA -0.643 51.326 52.037 -0.113 0.000 0.790 40 A CB 1.802 20.742 19.000 -0.100 0.000 1.273 40 A HN 0.663 nan 8.150 nan 0.000 0.452 41 V N 2.465 122.212 119.914 -0.279 0.000 2.383 41 V HA 0.531 4.252 4.120 -0.666 0.000 0.275 41 V C 0.052 175.982 176.094 -0.275 0.000 1.036 41 V CA -0.075 62.050 62.300 -0.292 0.000 0.889 41 V CB 0.687 32.173 31.823 -0.562 0.000 0.985 41 V HN 1.026 nan 8.190 nan 0.000 0.459 42 V N 3.688 123.519 119.914 -0.139 0.000 3.160 42 V HA 0.757 4.477 4.120 -0.666 0.000 0.310 42 V C -2.996 173.077 176.094 -0.034 0.000 1.181 42 V CA -2.977 59.266 62.300 -0.095 0.000 1.047 42 V CB 2.207 33.995 31.823 -0.060 0.000 1.068 42 V HN 0.569 nan 8.190 nan 0.000 0.441 43 P HA 0.309 nan 4.420 nan 0.000 0.271 43 P C -0.368 176.981 177.300 0.082 0.000 1.218 43 P CA -0.015 63.123 63.100 0.063 0.000 0.780 43 P CB 0.781 32.543 31.700 0.104 0.000 0.901 44 V N 2.185 122.167 119.914 0.112 0.000 2.881 44 V HA 0.025 3.745 4.120 -0.666 0.000 0.303 44 V C 0.933 177.130 176.094 0.171 0.000 1.070 44 V CA -0.339 62.036 62.300 0.125 0.000 1.074 44 V CB 0.243 32.143 31.823 0.128 0.000 1.012 44 V HN 0.607 nan 8.190 nan 0.000 0.482 45 E N 2.062 122.329 120.200 0.111 0.000 2.765 45 E HA 0.093 4.044 4.350 -0.666 0.000 0.256 45 E C 1.145 177.782 176.600 0.061 0.000 0.935 45 E CA 0.984 57.430 56.400 0.077 0.000 0.954 45 E CB -0.127 29.603 29.700 0.051 0.000 0.908 45 E HN 1.066 nan 8.360 nan 0.000 0.500 46 G N 4.464 113.265 108.800 0.003 0.000 2.175 46 G HA2 -0.250 3.310 3.960 -0.666 0.000 0.244 46 G HA3 -0.250 3.310 3.960 -0.666 0.000 0.244 46 G C 0.437 175.153 174.900 -0.306 0.000 0.982 46 G CA 0.272 45.291 45.100 -0.135 0.000 0.641 46 G HN 0.749 nan 8.290 nan 0.000 0.527 47 H N -0.343 118.767 119.070 0.066 0.000 2.916 47 H HA 0.225 4.375 4.556 -0.676 0.000 0.262 47 H C 1.875 177.269 175.328 0.109 0.000 1.178 47 H CA 0.491 56.592 56.048 0.088 0.000 1.090 47 H CB 0.633 30.450 29.762 0.091 0.000 1.657 47 H HN 0.450 nan 8.280 nan 0.000 0.601 48 E N 1.369 121.676 120.200 0.177 0.000 2.169 48 E HA -0.211 3.739 4.350 -0.666 0.000 0.202 48 E C 2.026 178.786 176.600 0.266 0.000 1.016 48 E CA 1.261 57.768 56.400 0.178 0.000 0.817 48 E CB -0.045 29.752 29.700 0.162 0.000 0.736 48 E HN 0.411 nan 8.360 nan 0.000 0.462 49 R N 0.684 121.347 120.500 0.273 0.000 2.127 49 R HA -0.158 3.782 4.340 -0.666 0.000 0.238 49 R C 1.564 178.094 176.300 0.384 0.000 1.134 49 R CA 1.347 57.665 56.100 0.363 0.000 0.975 49 R CB -0.414 30.000 30.300 0.190 0.000 0.865 49 R HN 0.254 nan 8.270 nan 0.000 0.447 50 D N 0.695 121.271 120.400 0.293 0.000 2.172 50 D HA -0.149 4.092 4.640 -0.666 0.000 0.196 50 D C 1.902 178.278 176.300 0.126 0.000 0.999 50 D CA 1.085 55.255 54.000 0.283 0.000 0.856 50 D CB -0.291 40.709 40.800 0.333 0.000 0.934 50 D HN 0.033 nan 8.370 nan 0.000 0.453 51 V N 0.401 120.307 119.914 -0.012 0.000 2.546 51 V HA -0.248 3.472 4.120 -0.666 0.000 0.254 51 V C 1.758 177.617 176.094 -0.392 0.000 1.076 51 V CA 1.346 63.474 62.300 -0.288 0.000 1.087 51 V CB -0.568 30.947 31.823 -0.514 0.000 0.674 51 V HN 0.147 nan 8.190 nan 0.000 0.470 52 F N -0.731 119.228 119.950 0.014 0.000 2.776 52 F HA 0.190 4.715 4.527 -0.003 0.000 0.300 52 F C 2.204 178.010 175.800 0.010 0.000 1.116 52 F CA 0.305 58.307 58.000 0.004 0.000 1.375 52 F CB -0.121 38.887 39.000 0.014 0.000 1.109 52 F HN -0.029 nan 8.300 nan 0.000 0.585 53 R N -0.688 119.912 120.500 0.166 0.000 2.335 53 R HA 0.152 4.092 4.340 -0.666 0.000 0.210 53 R C 0.013 176.357 176.300 0.073 0.000 0.892 53 R CA 0.167 56.357 56.100 0.150 0.000 1.048 53 R CB 0.269 30.704 30.300 0.224 0.000 1.067 53 R HN -0.029 nan 8.270 nan 0.000 0.524 54 N N 0.382 119.052 118.700 -0.050 0.000 2.572 54 N HA 0.105 4.446 4.740 -0.666 0.000 0.287 54 N C -2.591 172.745 175.510 -0.289 0.000 1.136 54 N CA -1.450 51.481 53.050 -0.198 0.000 0.900 54 N CB 2.171 40.425 38.487 -0.389 0.000 1.484 54 N HN -0.182 nan 8.380 nan 0.000 0.526 55 P HA 0.135 nan 4.420 nan 0.000 0.255 55 P C -0.244 176.788 177.300 -0.447 0.000 1.357 55 P CA 0.383 63.216 63.100 -0.444 0.000 0.839 55 P CB -0.324 31.069 31.700 -0.511 0.000 1.356 56 Y N -0.358 119.909 120.300 -0.054 0.000 2.588 56 Y HA 0.288 4.447 4.550 -0.651 0.000 0.247 56 Y C 2.129 178.095 175.900 0.110 0.000 1.157 56 Y CA -0.586 57.516 58.100 0.002 0.000 1.215 56 Y CB 0.262 38.711 38.460 -0.019 0.000 1.245 56 Y HN -0.122 nan 8.280 nan 0.000 0.534 57 I N -2.444 118.194 120.570 0.113 0.000 3.462 57 I HA 0.450 4.220 4.170 -0.666 0.000 0.290 57 I C 0.824 176.949 176.117 0.013 0.000 1.236 57 I CA -0.063 61.295 61.300 0.097 0.000 1.418 57 I CB 0.280 38.154 38.000 -0.210 0.000 1.102 57 I HN -0.034 nan 8.210 nan 0.000 0.441 58 A N 1.540 124.352 122.820 -0.013 0.000 2.303 58 A HA 0.775 4.695 4.320 -0.666 0.000 0.320 58 A C -1.065 176.452 177.584 -0.111 0.000 1.192 58 A CA -0.328 51.581 52.037 -0.213 0.000 0.821 58 A CB 0.441 19.347 19.000 -0.156 0.000 1.188 58 A HN 0.509 nan 8.150 nan 0.000 0.492 59 Y N -0.458 119.806 120.300 -0.059 0.000 2.717 59 Y HA 0.425 4.573 4.550 -0.670 0.000 0.345 59 Y C -1.037 174.796 175.900 -0.111 0.000 1.187 59 Y CA -1.753 56.294 58.100 -0.087 0.000 1.128 59 Y CB 0.358 38.760 38.460 -0.096 0.000 1.360 59 Y HN 0.452 nan 8.280 nan 0.000 0.467 60 N N 0.978 119.687 118.700 0.015 0.000 2.470 60 N HA 0.240 4.580 4.740 -0.666 0.000 0.268 60 N C 0.554 176.047 175.510 -0.029 0.000 1.136 60 N CA 0.250 53.267 53.050 -0.055 0.000 0.961 60 N CB 1.506 39.954 38.487 -0.066 0.000 1.067 60 N HN 0.973 nan 8.380 nan 0.000 0.468 61 C N 1.204 120.430 119.300 -0.122 0.000 2.611 61 C HA 0.470 4.531 4.460 -0.666 0.000 0.282 61 C C 0.835 175.641 174.990 -0.307 0.000 1.321 61 C CA -0.387 58.442 59.018 -0.315 0.000 1.747 61 C CB -0.659 26.715 27.740 -0.609 0.000 2.124 61 C HN 0.568 nan 8.230 nan 0.000 0.531 62 I N 1.331 121.793 120.570 -0.181 0.000 2.582 62 I HA 0.545 4.316 4.170 -0.666 0.000 0.292 62 I C -0.690 175.344 176.117 -0.138 0.000 1.066 62 I CA -0.422 60.786 61.300 -0.152 0.000 1.053 62 I CB 1.541 39.487 38.000 -0.090 0.000 1.241 62 I HN 0.069 nan 8.210 nan 0.000 0.421 63 R N 5.736 126.135 120.500 -0.168 0.000 2.628 63 R HA 0.578 4.519 4.340 -0.666 0.000 0.288 63 R C -1.404 174.772 176.300 -0.206 0.000 0.980 63 R CA -0.880 55.129 56.100 -0.151 0.000 0.891 63 R CB 2.596 32.816 30.300 -0.134 0.000 1.188 63 R HN 0.409 nan 8.270 nan 0.000 0.450 64 I N 4.305 124.771 120.570 -0.173 0.000 2.355 64 I HA 0.269 4.039 4.170 -0.666 0.000 0.288 64 I C 0.154 176.190 176.117 -0.135 0.000 0.999 64 I CA -0.864 60.301 61.300 -0.226 0.000 1.163 64 I CB 1.545 39.455 38.000 -0.150 0.000 1.316 64 I HN 0.252 nan 8.210 nan 0.000 0.454 65 V N 3.824 123.651 119.914 -0.144 0.000 2.380 65 V HA 0.913 4.633 4.120 -0.666 0.000 0.286 65 V C 0.542 176.618 176.094 -0.029 0.000 1.015 65 V CA 0.094 62.352 62.300 -0.069 0.000 0.834 65 V CB 0.576 32.359 31.823 -0.067 0.000 1.009 65 V HN 1.054 nan 8.190 nan 0.000 0.428 66 G N 5.265 114.077 108.800 0.019 0.000 2.596 66 G HA2 -0.341 3.219 3.960 -0.666 0.000 0.304 66 G HA3 -0.341 3.219 3.960 -0.666 0.000 0.304 66 G C 0.475 175.461 174.900 0.143 0.000 1.189 66 G CA 0.838 45.976 45.100 0.064 0.000 0.986 66 G HN 1.353 nan 8.290 nan 0.000 0.548 67 D N 0.785 121.275 120.400 0.150 0.000 2.328 67 D HA 0.225 4.466 4.640 -0.666 0.000 0.221 67 D C 0.744 177.243 176.300 0.332 0.000 1.072 67 D CA 1.064 55.227 54.000 0.272 0.000 0.850 67 D CB -0.077 40.818 40.800 0.158 0.000 0.922 67 D HN 0.440 nan 8.370 nan 0.000 0.516 68 T N 0.615 115.217 114.554 0.080 0.000 2.823 68 T HA 0.651 4.602 4.350 -0.666 0.000 0.279 68 T C -0.472 173.953 174.700 -0.458 0.000 0.998 68 T CA -0.676 61.369 62.100 -0.092 0.000 0.994 68 T CB 1.950 70.779 68.868 -0.065 0.000 0.960 68 T HN 0.216 nan 8.240 nan 0.000 0.448 69 A N 2.778 125.176 122.820 -0.703 0.000 2.318 69 A HA 0.789 4.710 4.320 -0.666 0.000 0.324 69 A C -0.602 176.707 177.584 -0.459 0.000 1.170 69 A CA -0.614 50.868 52.037 -0.926 0.000 0.810 69 A CB 0.806 18.782 19.000 -1.706 0.000 1.198 69 A HN 0.679 nan 8.150 nan 0.000 0.484 70 V N 2.339 122.047 119.914 -0.344 0.000 2.604 70 V HA 0.709 4.429 4.120 -0.666 0.000 0.305 70 V C -0.527 175.446 176.094 -0.202 0.000 1.043 70 V CA -0.589 61.580 62.300 -0.219 0.000 0.888 70 V CB 1.600 33.319 31.823 -0.173 0.000 0.995 70 V HN 0.884 nan 8.190 nan 0.000 0.429 71 V N 3.935 123.753 119.914 -0.159 0.000 2.760 71 V HA 0.965 4.686 4.120 -0.666 0.000 0.309 71 V C -0.534 175.466 176.094 -0.157 0.000 1.077 71 V CA 0.471 62.674 62.300 -0.161 0.000 0.910 71 V CB 2.291 34.068 31.823 -0.076 0.000 1.008 71 V HN 1.262 nan 8.190 nan 0.000 0.424 72 S N 4.038 119.565 115.700 -0.289 0.000 2.611 72 S HA 0.417 4.488 4.470 -0.666 0.000 0.268 72 S C -0.279 174.032 174.600 -0.481 0.000 1.156 72 S CA -0.121 57.910 58.200 -0.281 0.000 0.817 72 S CB 1.713 64.664 63.200 -0.415 0.000 1.122 72 S HN 1.105 nan 8.310 nan 0.000 0.466 73 N N 0.562 119.098 118.700 -0.274 0.000 2.268 73 N HA 0.316 4.656 4.740 -0.666 0.000 0.204 73 N C 0.457 175.414 175.510 -0.922 0.000 1.124 73 N CA 0.381 53.253 53.050 -0.297 0.000 0.838 73 N CB 0.547 39.061 38.487 0.045 0.000 0.994 73 N HN 0.933 nan 8.380 nan 0.000 0.489 74 G N -0.516 107.681 108.800 -1.005 0.000 2.749 74 G HA2 0.321 3.881 3.960 -0.666 0.000 0.300 74 G HA3 0.321 3.881 3.960 -0.666 0.000 0.300 74 G C 0.250 174.785 174.900 -0.607 0.000 1.352 74 G CA -0.071 44.510 45.100 -0.866 0.000 0.789 74 G HN 0.078 nan 8.290 nan 0.000 0.509 75 S N -0.075 115.514 115.700 -0.185 0.000 2.442 75 S HA -0.177 3.893 4.470 -0.666 0.000 0.236 75 S C 1.896 176.422 174.600 -0.124 0.000 1.007 75 S CA 1.862 60.020 58.200 -0.071 0.000 0.965 75 S CB -0.694 62.523 63.200 0.029 0.000 0.773 75 S HN 0.811 nan 8.310 nan 0.000 0.504 76 H N 0.806 119.821 119.070 -0.091 0.000 2.539 76 H HA -0.025 4.131 4.556 -0.667 0.000 0.292 76 H C 1.534 176.809 175.328 -0.089 0.000 1.069 76 H CA 1.360 57.354 56.048 -0.089 0.000 1.244 76 H CB -1.562 28.138 29.762 -0.102 0.000 1.365 76 H HN 0.339 nan 8.280 nan 0.000 0.575 77 T N 1.297 115.620 114.554 -0.385 0.000 2.759 77 T HA -0.121 3.829 4.350 -0.666 0.000 0.269 77 T C 1.270 175.884 174.700 -0.142 0.000 1.042 77 T CA 1.734 63.677 62.100 -0.262 0.000 1.140 77 T CB -0.095 68.610 68.868 -0.272 0.000 0.864 77 T HN 0.491 nan 8.240 nan 0.000 0.455 78 D N 0.330 120.666 120.400 -0.106 0.000 2.271 78 D HA 0.021 4.261 4.640 -0.666 0.000 0.206 78 D C 2.254 178.523 176.300 -0.052 0.000 0.967 78 D CA 0.803 54.761 54.000 -0.070 0.000 0.867 78 D CB -0.455 40.314 40.800 -0.052 0.000 0.960 78 D HN 0.338 nan 8.370 nan 0.000 0.509 79 T N 1.404 115.936 114.554 -0.037 0.000 2.746 79 T HA -0.043 3.908 4.350 -0.666 0.000 0.267 79 T C 2.249 176.931 174.700 -0.030 0.000 1.039 79 T CA 0.650 62.737 62.100 -0.021 0.000 1.142 79 T CB -0.033 68.838 68.868 0.005 0.000 0.866 79 T HN 0.162 nan 8.240 nan 0.000 0.444 80 I N 1.303 121.854 120.570 -0.033 0.000 2.233 80 I HA -0.075 3.695 4.170 -0.666 0.000 0.243 80 I C 3.029 179.110 176.117 -0.060 0.000 1.093 80 I CA 0.952 62.226 61.300 -0.043 0.000 1.380 80 I CB -0.594 37.383 38.000 -0.038 0.000 1.067 80 I HN 0.187 nan 8.210 nan 0.000 0.413 81 A N 0.937 123.714 122.820 -0.072 0.000 1.877 81 A HA -0.245 3.675 4.320 -0.666 0.000 0.216 81 A C 1.909 179.456 177.584 -0.060 0.000 1.186 81 A CA 2.173 54.163 52.037 -0.078 0.000 0.620 81 A CB -0.650 18.295 19.000 -0.092 0.000 0.822 81 A HN 0.337 nan 8.150 nan 0.000 0.443 82 D N -0.063 120.307 120.400 -0.051 0.000 2.123 82 D HA -0.131 4.109 4.640 -0.666 0.000 0.196 82 D C 1.912 178.189 176.300 -0.038 0.000 0.992 82 D CA 1.218 55.194 54.000 -0.040 0.000 0.833 82 D CB -0.165 40.614 40.800 -0.034 0.000 0.954 82 D HN 0.197 nan 8.370 nan 0.000 0.455 83 K N 0.509 120.885 120.400 -0.041 0.000 2.057 83 K HA -0.042 3.878 4.320 -0.666 0.000 0.207 83 K C 2.285 178.859 176.600 -0.043 0.000 1.049 83 K CA 0.272 56.535 56.287 -0.041 0.000 0.931 83 K CB -0.849 31.623 32.500 -0.046 0.000 0.714 83 K HN 0.116 nan 8.250 nan 0.000 0.440 84 V N 1.619 121.504 119.914 -0.048 0.000 2.287 84 V HA -0.261 3.459 4.120 -0.666 0.000 0.248 84 V C 2.469 178.541 176.094 -0.036 0.000 1.053 84 V CA 2.047 64.320 62.300 -0.046 0.000 1.027 84 V CB -0.844 30.946 31.823 -0.055 0.000 0.646 84 V HN 0.303 nan 8.190 nan 0.000 0.447 85 A N -0.342 122.456 122.820 -0.037 0.000 1.908 85 A HA -0.143 3.777 4.320 -0.666 0.000 0.218 85 A C 2.046 179.617 177.584 -0.022 0.000 1.181 85 A CA 1.675 53.694 52.037 -0.028 0.000 0.627 85 A CB -0.573 18.409 19.000 -0.030 0.000 0.818 85 A HN 0.529 nan 8.150 nan 0.000 0.445 86 L N -0.595 120.613 121.223 -0.025 0.000 2.650 86 L HA 0.204 4.144 4.340 -0.666 0.000 0.235 86 L C 1.006 177.864 176.870 -0.021 0.000 1.149 86 L CA 0.371 55.198 54.840 -0.021 0.000 0.887 86 L CB -0.801 41.245 42.059 -0.022 0.000 1.021 86 L HN 0.604 nan 8.230 nan 0.000 0.441 87 G N 1.291 110.077 108.800 -0.022 0.000 2.897 87 G HA2 -0.186 3.374 3.960 -0.666 0.000 0.436 87 G HA3 -0.186 3.374 3.960 -0.666 0.000 0.436 87 G C -0.859 174.024 174.900 -0.029 0.000 1.079 87 G CA -0.226 44.861 45.100 -0.022 0.000 1.090 87 G HN 0.151 nan 8.290 nan 0.000 0.480 88 M N 1.590 121.169 119.600 -0.035 0.000 2.373 88 M HA 0.356 4.437 4.480 -0.666 0.000 0.290 88 M C -0.150 176.115 176.300 -0.058 0.000 1.143 88 M CA -0.795 54.476 55.300 -0.048 0.000 0.949 88 M CB 1.260 33.827 32.600 -0.054 0.000 1.756 88 M HN 0.823 nan 8.290 nan 0.000 0.494 89 N N 3.701 122.357 118.700 -0.073 0.000 2.453 89 N HA 0.236 4.576 4.740 -0.666 0.000 0.253 89 N C 0.608 176.031 175.510 -0.145 0.000 1.252 89 N CA -0.714 52.282 53.050 -0.091 0.000 0.917 89 N CB 0.795 39.222 38.487 -0.101 0.000 1.117 89 N HN 0.735 nan 8.380 nan 0.000 0.442 90 L N -0.114 121.023 121.223 -0.142 0.000 1.990 90 L HA -0.228 3.713 4.340 -0.666 0.000 0.213 90 L C 2.797 179.431 176.870 -0.394 0.000 1.072 90 L CA 1.577 56.314 54.840 -0.172 0.000 0.755 90 L CB -0.632 41.438 42.059 0.018 0.000 0.889 90 L HN 0.749 nan 8.230 nan 0.000 0.432 91 R N 0.262 120.261 120.500 -0.836 0.000 2.091 91 R HA -0.193 3.747 4.340 -0.666 0.000 0.238 91 R C 1.863 177.921 176.300 -0.404 0.000 1.136 91 R CA 2.129 57.677 56.100 -0.921 0.000 0.959 91 R CB -0.144 29.503 30.300 -1.089 0.000 0.856 91 R HN 0.384 nan 8.270 nan 0.000 0.437 92 D N -0.028 120.197 120.400 -0.291 0.000 2.149 92 D HA -0.050 4.190 4.640 -0.666 0.000 0.201 92 D C 1.734 177.954 176.300 -0.135 0.000 0.972 92 D CA 1.233 55.129 54.000 -0.173 0.000 0.835 92 D CB -0.249 40.472 40.800 -0.132 0.000 0.966 92 D HN 0.339 nan 8.370 nan 0.000 0.476 93 A N 1.049 123.788 122.820 -0.135 0.000 1.865 93 A HA -0.176 3.744 4.320 -0.666 0.000 0.217 93 A C 2.363 179.897 177.584 -0.084 0.000 1.191 93 A CA 1.112 53.092 52.037 -0.095 0.000 0.623 93 A CB -0.797 18.151 19.000 -0.087 0.000 0.826 93 A HN 0.185 nan 8.150 nan 0.000 0.444 94 I N -0.555 119.956 120.570 -0.098 0.000 2.163 94 I HA -0.189 3.581 4.170 -0.666 0.000 0.240 94 I C 2.769 178.843 176.117 -0.072 0.000 1.081 94 I CA 1.175 62.435 61.300 -0.067 0.000 1.353 94 I CB -0.826 37.144 38.000 -0.051 0.000 1.054 94 I HN 0.414 nan 8.210 nan 0.000 0.407 95 G N 1.154 109.897 108.800 -0.094 0.000 2.440 95 G HA2 -0.280 3.280 3.960 -0.666 0.000 0.218 95 G HA3 -0.280 3.280 3.960 -0.666 0.000 0.218 95 G C 1.656 176.514 174.900 -0.071 0.000 1.154 95 G CA 0.761 45.813 45.100 -0.081 0.000 0.767 95 G HN 0.291 nan 8.290 nan 0.000 0.552 96 L N 0.741 121.921 121.223 -0.071 0.000 2.217 96 L HA 0.155 4.095 4.340 -0.666 0.000 0.211 96 L C 2.653 179.490 176.870 -0.055 0.000 1.107 96 L CA 2.040 56.845 54.840 -0.060 0.000 0.783 96 L CB -0.241 41.784 42.059 -0.057 0.000 0.919 96 L HN 0.133 nan 8.230 nan 0.000 0.442 97 S N -0.722 114.946 115.700 -0.054 0.000 2.406 97 S HA 0.058 4.128 4.470 -0.666 0.000 0.224 97 S C 1.836 176.392 174.600 -0.073 0.000 1.030 97 S CA 0.944 59.118 58.200 -0.044 0.000 0.958 97 S CB -0.210 62.981 63.200 -0.015 0.000 0.811 97 S HN 0.419 nan 8.310 nan 0.000 0.489 98 L N 0.900 122.069 121.223 -0.090 0.000 2.156 98 L HA 0.015 3.955 4.340 -0.666 0.000 0.208 98 L C 2.292 179.097 176.870 -0.108 0.000 1.095 98 L CA 0.537 55.296 54.840 -0.134 0.000 0.770 98 L CB -0.403 41.582 42.059 -0.124 0.000 0.914 98 L HN 0.281 nan 8.230 nan 0.000 0.439 99 L N 0.252 121.427 121.223 -0.079 0.000 2.056 99 L HA -0.087 3.853 4.340 -0.666 0.000 0.207 99 L C 2.571 179.398 176.870 -0.071 0.000 1.078 99 L CA 1.999 56.800 54.840 -0.066 0.000 0.749 99 L CB -0.585 41.442 42.059 -0.052 0.000 0.901 99 L HN 0.105 nan 8.230 nan 0.000 0.433 100 A N -0.710 122.068 122.820 -0.070 0.000 1.897 100 A HA -0.125 3.795 4.320 -0.666 0.000 0.215 100 A C 2.215 179.749 177.584 -0.083 0.000 1.181 100 A CA 1.896 53.894 52.037 -0.066 0.000 0.620 100 A CB -0.446 18.524 19.000 -0.051 0.000 0.821 100 A HN 0.521 nan 8.150 nan 0.000 0.443 101 M N -1.744 117.797 119.600 -0.098 0.000 2.334 101 M HA 0.068 4.149 4.480 -0.666 0.000 0.266 101 M C 0.068 176.259 176.300 -0.181 0.000 1.082 101 M CA 0.523 55.752 55.300 -0.118 0.000 1.141 101 M CB -0.255 32.285 32.600 -0.099 0.000 1.380 101 M HN 0.369 nan 8.290 nan 0.000 0.440 102 D N -0.512 119.769 120.400 -0.198 0.000 9.601 102 D HA -0.178 4.062 4.640 -0.666 0.000 0.351 102 D C -0.738 175.393 176.300 -0.282 0.000 2.917 102 D CA 0.839 54.691 54.000 -0.247 0.000 2.218 102 D CB -0.247 40.341 40.800 -0.353 0.000 1.166 102 D HN 0.319 nan 8.370 nan 0.000 1.105 103 Y N -0.048 120.172 120.300 -0.134 0.000 2.426 103 Y HA 0.430 4.581 4.550 -0.666 0.000 0.344 103 Y C 0.925 176.716 175.900 -0.182 0.000 1.256 103 Y CA -0.459 57.546 58.100 -0.158 0.000 1.451 103 Y CB 0.178 38.575 38.460 -0.105 0.000 1.342 103 Y HN 0.134 nan 8.280 nan 0.000 0.600 104 E N 2.194 122.297 120.200 -0.161 0.000 2.290 104 E HA 0.081 4.032 4.350 -0.666 0.000 0.277 104 E C -0.460 176.087 176.600 -0.089 0.000 1.035 104 E CA -0.735 55.399 56.400 -0.443 0.000 0.873 104 E CB 0.547 29.614 29.700 -1.056 0.000 1.029 104 E HN 0.384 nan 8.360 nan 0.000 0.419 105 K N 4.029 124.453 120.400 0.041 0.000 2.686 105 K HA 0.027 3.947 4.320 -0.666 0.000 0.244 105 K C -0.399 176.367 176.600 0.277 0.000 1.262 105 K CA 0.119 56.525 56.287 0.198 0.000 1.199 105 K CB -0.998 31.588 32.500 0.145 0.000 1.428 105 K HN 0.500 nan 8.250 nan 0.000 0.247 106 D N -1.920 118.624 120.400 0.240 0.000 2.666 106 D HA 0.067 4.307 4.640 -0.666 0.000 0.252 106 D C 1.057 177.453 176.300 0.160 0.000 1.143 106 D CA -0.683 53.459 54.000 0.236 0.000 1.096 106 D CB 0.221 41.188 40.800 0.277 0.000 1.260 106 D HN -0.098 nan 8.370 nan 0.000 0.633 107 E N -0.726 119.558 120.200 0.140 0.000 2.130 107 E HA -0.119 3.832 4.350 -0.666 0.000 0.196 107 E C 1.222 177.857 176.600 0.058 0.000 0.998 107 E CA 1.539 57.993 56.400 0.091 0.000 0.806 107 E CB -0.335 29.416 29.700 0.085 0.000 0.738 107 E HN 0.535 nan 8.360 nan 0.000 0.459 108 L N 0.054 121.317 121.223 0.068 0.000 2.769 108 L HA 0.224 4.164 4.340 -0.666 0.000 0.240 108 L C -0.043 176.856 176.870 0.048 0.000 1.163 108 L CA -0.229 54.629 54.840 0.029 0.000 0.962 108 L CB -0.130 41.913 42.059 -0.025 0.000 1.258 108 L HN -0.013 nan 8.230 nan 0.000 0.513 109 N N 0.428 119.167 118.700 0.065 0.000 2.716 109 N HA -0.155 4.185 4.740 -0.666 0.000 0.250 109 N C 0.036 175.594 175.510 0.080 0.000 1.033 109 N CA 1.054 54.130 53.050 0.043 0.000 0.727 109 N CB -1.630 36.680 38.487 -0.294 0.000 0.950 109 N HN 0.258 nan 8.380 nan 0.000 0.541 110 T N 1.488 116.118 114.554 0.127 0.000 2.800 110 T HA 0.085 4.035 4.350 -0.666 0.000 0.283 110 T C -1.991 172.708 174.700 -0.002 0.000 0.999 110 T CA -0.253 61.912 62.100 0.107 0.000 1.176 110 T CB 0.531 69.435 68.868 0.059 0.000 0.973 110 T HN 0.142 nan 8.240 nan 0.000 0.519 111 P HA 0.236 nan 4.420 nan 0.000 0.272 111 P C -0.061 177.153 177.300 -0.143 0.000 1.223 111 P CA -0.448 62.615 63.100 -0.061 0.000 0.784 111 P CB 0.610 32.268 31.700 -0.071 0.000 0.923 112 R N 2.096 122.480 120.500 -0.193 0.000 2.265 112 R HA 0.517 4.457 4.340 -0.666 0.000 0.319 112 R C 0.115 176.287 176.300 -0.213 0.000 1.006 112 R CA -0.587 55.311 56.100 -0.337 0.000 0.880 112 R CB 0.332 30.197 30.300 -0.725 0.000 1.077 112 R HN 0.534 nan 8.270 nan 0.000 0.454 113 I N -0.734 119.813 120.570 -0.039 0.000 2.797 113 I HA 0.939 4.709 4.170 -0.666 0.000 0.307 113 I C -0.529 175.663 176.117 0.125 0.000 1.033 113 I CA -1.014 60.296 61.300 0.016 0.000 1.071 113 I CB 2.340 40.349 38.000 0.017 0.000 1.255 113 I HN 0.613 nan 8.210 nan 0.000 0.445 114 A N 2.897 125.762 122.820 0.075 0.000 2.586 114 A HA 0.957 4.877 4.320 -0.666 0.000 0.291 114 A C -1.499 176.106 177.584 0.036 0.000 1.062 114 A CA -0.166 51.913 52.037 0.070 0.000 0.666 114 A CB 1.402 20.468 19.000 0.110 0.000 1.281 114 A HN 1.765 nan 8.150 nan 0.000 0.421 115 A N -0.648 122.178 122.820 0.010 0.000 2.605 115 A HA 1.012 4.932 4.320 -0.666 0.000 0.294 115 A C -0.648 176.917 177.584 -0.032 0.000 1.062 115 A CA 0.172 52.212 52.037 0.006 0.000 0.682 115 A CB 0.804 19.803 19.000 -0.002 0.000 1.278 115 A HN 2.686 nan 8.150 nan 0.000 0.410 116 A N 0.704 123.518 122.820 -0.011 0.000 2.515 116 A HA 0.890 4.810 4.320 -0.666 0.000 0.298 116 A C -1.132 176.441 177.584 -0.019 0.000 1.059 116 A CA -0.263 51.746 52.037 -0.047 0.000 0.698 116 A CB 1.192 20.175 19.000 -0.029 0.000 1.289 116 A HN 2.087 nan 8.150 nan 0.000 0.404 117 I N 1.808 122.342 120.570 -0.060 0.000 2.692 117 I HA 0.526 4.296 4.170 -0.666 0.000 0.293 117 I C -1.374 174.791 176.117 0.081 0.000 1.200 117 I CA -0.553 60.750 61.300 0.006 0.000 1.036 117 I CB 2.149 40.140 38.000 -0.015 0.000 1.258 117 I HN 1.025 nan 8.210 nan 0.000 0.421 118 N N 3.970 122.738 118.700 0.114 0.000 3.379 118 N HA 0.465 4.806 4.740 -0.666 0.000 0.350 118 N C 0.702 176.287 175.510 0.126 0.000 1.553 118 N CA -0.128 53.025 53.050 0.171 0.000 0.712 118 N CB 0.316 38.871 38.487 0.113 0.000 1.880 118 N HN 0.448 nan 8.380 nan 0.000 0.648 119 G N -1.316 107.541 108.800 0.095 0.000 2.498 119 G HA2 -0.083 3.478 3.960 -0.666 0.000 0.219 119 G HA3 -0.083 3.478 3.960 -0.666 0.000 0.219 119 G C 0.438 175.350 174.900 0.020 0.000 1.119 119 G CA 1.043 46.164 45.100 0.036 0.000 0.766 119 G HN 0.485 nan 8.290 nan 0.000 0.552 120 S N -0.401 115.319 115.700 0.032 0.000 2.748 120 S HA 0.238 4.308 4.470 -0.666 0.000 0.241 120 S C 0.546 175.152 174.600 0.009 0.000 1.064 120 S CA 0.061 58.273 58.200 0.021 0.000 0.892 120 S CB 0.429 63.648 63.200 0.032 0.000 0.810 120 S HN 0.534 nan 8.310 nan 0.000 0.555 121 E N 0.074 120.292 120.200 0.029 0.000 2.404 121 E HA 0.834 4.784 4.350 -0.666 0.000 0.264 121 E C -1.171 175.423 176.600 -0.011 0.000 0.946 121 E CA -1.108 55.285 56.400 -0.011 0.000 0.806 121 E CB 1.794 31.523 29.700 0.048 0.000 1.334 121 E HN 0.303 nan 8.360 nan 0.000 0.429 122 A N 0.801 123.541 122.820 -0.133 0.000 2.488 122 A HA 0.733 4.653 4.320 -0.666 0.000 0.298 122 A C -1.831 175.592 177.584 -0.269 0.000 1.044 122 A CA -0.549 51.428 52.037 -0.100 0.000 0.693 122 A CB 0.714 19.636 19.000 -0.131 0.000 1.272 122 A HN 0.431 nan 8.150 nan 0.000 0.402 123 F N 0.902 120.822 119.950 -0.050 0.000 2.578 123 F HA 0.703 4.830 4.527 -0.667 0.000 0.311 123 F C -0.205 175.568 175.800 -0.046 0.000 1.094 123 F CA -0.522 57.452 58.000 -0.043 0.000 0.923 123 F CB 2.299 41.276 39.000 -0.038 0.000 1.230 123 F HN 0.602 nan 8.300 nan 0.000 0.450 124 I N 1.619 122.273 120.570 0.139 0.000 2.608 124 I HA 0.904 4.674 4.170 -0.666 0.000 0.295 124 I C -0.767 175.394 176.117 0.074 0.000 1.049 124 I CA -0.216 61.126 61.300 0.070 0.000 1.063 124 I CB 1.856 39.868 38.000 0.020 0.000 1.248 124 I HN 0.655 nan 8.210 nan 0.000 0.424 125 G N 6.928 115.753 108.800 0.043 0.000 2.704 125 G HA2 0.659 4.219 3.960 -0.666 0.000 0.293 125 G HA3 0.659 4.219 3.960 -0.666 0.000 0.293 125 G C -2.172 172.723 174.900 -0.009 0.000 1.421 125 G CA -0.533 44.578 45.100 0.019 0.000 0.870 125 G HN 0.741 nan 8.290 nan 0.000 0.492 126 I N -0.135 120.418 120.570 -0.028 0.000 2.913 126 I HA 0.761 4.531 4.170 -0.666 0.000 0.302 126 I C -1.616 174.466 176.117 -0.058 0.000 1.246 126 I CA -1.204 60.066 61.300 -0.051 0.000 1.010 126 I CB 2.383 40.355 38.000 -0.047 0.000 1.259 126 I HN 0.539 nan 8.210 nan 0.000 0.434 127 V N 6.020 125.888 119.914 -0.076 0.000 2.577 127 V HA 0.715 4.436 4.120 -0.666 0.000 0.303 127 V C -0.253 175.837 176.094 -0.007 0.000 1.042 127 V CA 0.399 62.669 62.300 -0.049 0.000 0.872 127 V CB 1.987 33.761 31.823 -0.083 0.000 0.998 127 V HN 0.978 nan 8.190 nan 0.000 0.423 128 T N 3.460 118.028 114.554 0.023 0.000 2.676 128 T HA 0.726 4.676 4.350 -0.666 0.000 0.269 128 T C 0.955 175.675 174.700 0.033 0.000 0.952 128 T CA 0.045 62.154 62.100 0.016 0.000 1.040 128 T CB 1.678 70.520 68.868 -0.044 0.000 1.352 128 T HN 1.057 nan 8.240 nan 0.000 0.554 129 A N -0.436 122.251 122.820 -0.222 0.000 2.178 129 A HA 0.215 4.136 4.320 -0.666 0.000 0.211 129 A C 1.468 178.977 177.584 -0.124 0.000 1.157 129 A CA 0.693 52.509 52.037 -0.368 0.000 0.780 129 A CB -0.582 17.987 19.000 -0.718 0.000 0.828 129 A HN 0.757 nan 8.150 nan 0.000 0.476 130 D N -1.115 119.233 120.400 -0.087 0.000 2.379 130 D HA 0.355 4.595 4.640 -0.666 0.000 0.208 130 D C 0.846 177.132 176.300 -0.023 0.000 1.065 130 D CA 1.231 55.201 54.000 -0.049 0.000 0.848 130 D CB 0.944 41.712 40.800 -0.053 0.000 0.949 130 D HN 0.451 nan 8.370 nan 0.000 0.509 131 G N -0.021 108.772 108.800 -0.011 0.000 2.340 131 G HA2 0.428 3.989 3.960 -0.666 0.000 0.299 131 G HA3 0.428 3.989 3.960 -0.666 0.000 0.299 131 G C -2.347 172.552 174.900 -0.002 0.000 1.291 131 G CA -0.706 44.391 45.100 -0.005 0.000 0.841 131 G HN 0.044 nan 8.290 nan 0.000 0.500 132 L N -0.057 121.161 121.223 -0.010 0.000 2.482 132 L HA 0.943 4.883 4.340 -0.666 0.000 0.263 132 L C -0.941 175.919 176.870 -0.017 0.000 0.957 132 L CA -0.662 54.167 54.840 -0.017 0.000 0.836 132 L CB 2.077 44.124 42.059 -0.020 0.000 1.324 132 L HN 0.881 nan 8.230 nan 0.000 0.406 133 M N 5.557 125.146 119.600 -0.018 0.000 2.322 133 M HA 0.626 4.707 4.480 -0.666 0.000 0.285 133 M C -2.221 174.081 176.300 0.003 0.000 1.119 133 M CA -0.436 54.859 55.300 -0.007 0.000 0.953 133 M CB 2.090 34.685 32.600 -0.008 0.000 1.701 133 M HN 0.412 nan 8.290 nan 0.000 0.479 134 V N 3.568 123.495 119.914 0.022 0.000 2.569 134 V HA 0.690 4.410 4.120 -0.666 0.000 0.301 134 V C -0.509 175.666 176.094 0.134 0.000 1.044 134 V CA -0.543 61.792 62.300 0.059 0.000 0.874 134 V CB 1.760 33.591 31.823 0.013 0.000 1.002 134 V HN 0.932 nan 8.190 nan 0.000 0.424 135 S N 3.804 119.614 115.700 0.184 0.000 2.569 135 S HA 0.726 4.796 4.470 -0.666 0.000 0.280 135 S C -0.598 174.071 174.600 0.115 0.000 1.111 135 S CA -1.002 57.310 58.200 0.187 0.000 0.887 135 S CB 2.136 65.370 63.200 0.057 0.000 1.095 135 S HN 0.764 nan 8.310 nan 0.000 0.476 136 R N 1.016 121.418 120.500 -0.163 0.000 2.623 136 R HA 0.328 4.269 4.340 -0.666 0.000 0.271 136 R C -0.838 175.220 176.300 -0.403 0.000 1.043 136 R CA -0.192 55.418 56.100 -0.817 0.000 1.083 136 R CB 0.172 30.099 30.300 -0.621 0.000 0.974 136 R HN 0.612 nan 8.270 nan 0.000 0.436 137 V N 7.478 127.144 119.914 -0.413 0.000 2.461 137 V HA 0.199 3.919 4.120 -0.666 0.000 0.275 137 V C -1.715 174.274 176.094 -0.176 0.000 1.047 137 V CA -1.543 60.629 62.300 -0.213 0.000 0.955 137 V CB 1.206 32.924 31.823 -0.176 0.000 0.988 137 V HN 0.861 nan 8.190 nan 0.000 0.471 138 P HA 0.050 nan 4.420 nan 0.000 0.261 138 P C 0.553 177.819 177.300 -0.057 0.000 1.203 138 P CA 0.057 63.112 63.100 -0.074 0.000 0.767 138 P CB 0.892 32.570 31.700 -0.037 0.000 0.785 139 E N 2.940 123.103 120.200 -0.063 0.000 2.219 139 E HA -0.191 3.759 4.350 -0.666 0.000 0.198 139 E C 1.481 178.074 176.600 -0.011 0.000 0.998 139 E CA 1.256 57.629 56.400 -0.044 0.000 0.818 139 E CB 0.001 29.676 29.700 -0.042 0.000 0.741 139 E HN 0.655 nan 8.360 nan 0.000 0.477 140 E N 0.626 120.825 120.200 -0.001 0.000 2.494 140 E HA -0.023 3.927 4.350 -0.666 0.000 0.193 140 E C 0.057 176.683 176.600 0.044 0.000 1.074 140 E CA 0.265 56.678 56.400 0.021 0.000 0.867 140 E CB 0.068 29.778 29.700 0.018 0.000 0.924 140 E HN -0.022 nan 8.360 nan 0.000 0.502 141 T N 0.079 114.661 114.554 0.048 0.000 3.343 141 T HA 0.287 4.238 4.350 -0.666 0.000 0.383 141 T C -3.096 171.662 174.700 0.097 0.000 1.615 141 T CA -1.103 61.050 62.100 0.089 0.000 1.153 141 T CB 1.612 70.534 68.868 0.090 0.000 1.434 141 T HN -0.206 nan 8.240 nan 0.000 0.476 142 P HA 0.498 nan 4.420 nan 0.000 0.272 142 P C -0.823 176.600 177.300 0.206 0.000 1.240 142 P CA -0.387 62.820 63.100 0.179 0.000 0.791 142 P CB 0.632 32.569 31.700 0.395 0.000 0.978 143 V N -1.191 118.829 119.914 0.178 0.000 3.147 143 V HA 0.814 4.534 4.120 -0.666 0.000 0.306 143 V C -1.420 174.858 176.094 0.307 0.000 1.209 143 V CA -1.055 61.370 62.300 0.208 0.000 1.023 143 V CB 1.719 33.579 31.823 0.063 0.000 1.059 143 V HN 0.654 nan 8.190 nan 0.000 0.435 144 Y N 1.377 121.793 120.300 0.193 0.000 2.638 144 Y HA 0.929 5.078 4.550 -0.667 0.000 0.339 144 Y C -1.077 174.901 175.900 0.131 0.000 1.084 144 Y CA -1.449 56.782 58.100 0.220 0.000 1.068 144 Y CB 2.134 40.863 38.460 0.449 0.000 1.294 144 Y HN 0.932 nan 8.280 nan 0.000 0.480 145 I N 1.713 122.390 120.570 0.179 0.000 2.908 145 I HA 0.594 4.365 4.170 -0.666 0.000 0.300 145 I C -1.285 174.880 176.117 0.080 0.000 1.385 145 I CA -0.513 60.782 61.300 -0.008 0.000 1.004 145 I CB 2.413 40.396 38.000 -0.028 0.000 1.309 145 I HN 1.044 nan 8.210 nan 0.000 0.449 146 S N 1.369 117.052 115.700 -0.029 0.000 2.704 146 S HA 0.451 4.521 4.470 -0.666 0.000 0.296 146 S C 0.482 174.969 174.600 -0.188 0.000 1.138 146 S CA 0.187 58.331 58.200 -0.093 0.000 0.875 146 S CB 1.550 64.666 63.200 -0.139 0.000 1.151 146 S HN 0.750 nan 8.310 nan 0.000 0.500 147 T N -1.847 112.490 114.554 -0.363 0.000 2.942 147 T HA 0.180 4.130 4.350 -0.666 0.000 0.265 147 T C 0.141 174.566 174.700 -0.458 0.000 1.062 147 T CA 0.624 62.410 62.100 -0.523 0.000 1.139 147 T CB -0.746 67.567 68.868 -0.925 0.000 0.883 147 T HN 0.654 nan 8.240 nan 0.000 0.468 148 Y N 0.890 121.102 120.300 -0.146 0.000 2.485 148 Y HA 0.512 4.661 4.550 -0.668 0.000 0.345 148 Y C 0.915 176.732 175.900 -0.139 0.000 0.998 148 Y CA -1.480 56.538 58.100 -0.137 0.000 1.059 148 Y CB 1.492 39.845 38.460 -0.178 0.000 1.234 148 Y HN -0.132 nan 8.280 nan 0.000 0.461 149 E N -0.109 120.136 120.200 0.076 0.000 4.153 149 E HA -0.356 3.594 4.350 -0.666 0.000 0.193 149 E C 0.539 177.110 176.600 -0.048 0.000 1.249 149 E CA 1.776 58.178 56.400 0.003 0.000 2.292 149 E CB -0.860 28.831 29.700 -0.015 0.000 1.844 149 E HN 0.699 nan 8.360 nan 0.000 0.356 150 Q N 2.206 121.945 119.800 -0.101 0.000 3.181 150 Q HA 0.197 4.137 4.340 -0.666 0.000 0.293 150 Q C 0.390 176.314 176.000 -0.127 0.000 1.406 150 Q CA 0.915 56.639 55.803 -0.132 0.000 1.026 150 Q CB -0.394 28.232 28.738 -0.186 0.000 1.630 150 Q HN 0.420 nan 8.270 nan 0.000 0.553 151 T N -1.397 113.104 114.554 -0.089 0.000 3.361 151 T HA 0.039 3.989 4.350 -0.666 0.000 0.251 151 T C 0.134 174.788 174.700 -0.077 0.000 1.131 151 T CA 0.193 62.247 62.100 -0.077 0.000 1.001 151 T CB -0.380 68.458 68.868 -0.051 0.000 1.003 151 T HN 0.588 nan 8.240 nan 0.000 0.558 152 E N -0.228 119.911 120.200 -0.101 0.000 2.331 152 E HA 0.515 4.465 4.350 -0.666 0.000 0.275 152 E C -3.329 173.189 176.600 -0.137 0.000 0.895 152 E CA -2.985 53.360 56.400 -0.092 0.000 0.753 152 E CB 1.366 31.023 29.700 -0.070 0.000 1.216 152 E HN -0.069 nan 8.360 nan 0.000 0.434 153 P HA 0.026 nan 4.420 nan 0.000 0.265 153 P C -1.187 176.004 177.300 -0.182 0.000 1.167 153 P CA 0.572 63.593 63.100 -0.132 0.000 0.760 153 P CB 0.476 32.134 31.700 -0.069 0.000 0.783 154 A N 2.420 125.079 122.820 -0.269 0.000 2.437 154 A HA 0.662 4.582 4.320 -0.666 0.000 0.293 154 A C -0.379 177.164 177.584 -0.068 0.000 1.038 154 A CA -0.506 51.381 52.037 -0.250 0.000 0.708 154 A CB 1.211 19.921 19.000 -0.484 0.000 1.251 154 A HN 0.554 nan 8.150 nan 0.000 0.409 155 A N 1.349 124.202 122.820 0.054 0.000 2.520 155 A HA 0.568 4.489 4.320 -0.666 0.000 0.235 155 A C 0.516 178.287 177.584 0.312 0.000 1.065 155 A CA 1.050 53.186 52.037 0.165 0.000 0.764 155 A CB 0.101 19.173 19.000 0.119 0.000 1.002 155 A HN 1.712 nan 8.150 nan 0.000 0.502 156 T N 1.284 116.068 114.554 0.384 0.000 3.172 156 T HA 0.349 4.299 4.350 -0.666 0.000 0.320 156 T C -1.166 173.800 174.700 0.443 0.000 1.085 156 T CA -0.596 61.790 62.100 0.477 0.000 1.052 156 T CB 0.746 70.053 68.868 0.732 0.000 1.107 156 T HN 0.584 nan 8.240 nan 0.000 0.458 157 E N 3.929 124.339 120.200 0.349 0.000 1.814 157 E HA 0.158 4.108 4.350 -0.666 0.000 0.264 157 E C -0.900 175.878 176.600 0.296 0.000 1.179 157 E CA -0.084 56.472 56.400 0.261 0.000 0.972 157 E CB -0.057 29.742 29.700 0.165 0.000 1.077 157 E HN 0.512 nan 8.360 nan 0.000 0.417 158 F N 3.099 123.160 119.950 0.185 0.000 2.334 158 F HA 0.195 4.322 4.527 -0.667 0.000 0.365 158 F C 0.293 175.913 175.800 -0.299 0.000 1.124 158 F CA -0.676 57.332 58.000 0.013 0.000 1.166 158 F CB 0.419 39.589 39.000 0.282 0.000 1.355 158 F HN -0.082 nan 8.300 nan 0.000 0.532 159 K N 4.817 124.780 120.400 -0.729 0.000 2.156 159 K HA 0.847 4.767 4.320 -0.666 0.000 0.271 159 K C -0.959 175.245 176.600 -0.660 0.000 0.995 159 K CA -0.765 55.228 56.287 -0.491 0.000 0.890 159 K CB 1.611 33.876 32.500 -0.393 0.000 1.073 159 K HN 0.628 nan 8.250 nan 0.000 0.454 160 A N 0.933 123.543 122.820 -0.350 0.000 2.596 160 A HA 0.492 4.412 4.320 -0.666 0.000 0.305 160 A C -0.212 177.100 177.584 -0.453 0.000 1.032 160 A CA -0.550 51.255 52.037 -0.387 0.000 0.776 160 A CB 1.002 19.801 19.000 -0.335 0.000 1.253 160 A HN 0.771 nan 8.150 nan 0.000 0.402 161 G N 0.424 108.856 108.800 -0.612 0.000 3.863 161 G HA2 0.588 4.149 3.960 -0.666 0.000 0.290 161 G HA3 0.588 4.149 3.960 -0.666 0.000 0.290 161 G C 0.060 174.309 174.900 -1.085 0.000 1.018 161 G CA 0.734 45.357 45.100 -0.796 0.000 0.824 161 G HN 2.082 nan 8.290 nan 0.000 0.507 162 S N -1.226 113.741 115.700 -1.221 0.000 2.580 162 S HA 0.483 4.553 4.470 -0.666 0.000 0.281 162 S C -2.462 171.970 174.600 -0.281 0.000 1.129 162 S CA -0.727 57.092 58.200 -0.635 0.000 0.862 162 S CB 2.193 65.223 63.200 -0.284 0.000 1.090 162 S HN -0.117 nan 8.310 nan 0.000 0.451 163 P HA -0.161 nan 4.420 nan 0.000 0.216 163 P C 0.925 178.279 177.300 0.090 0.000 1.150 163 P CA 1.685 64.901 63.100 0.193 0.000 0.843 163 P CB 0.016 31.855 31.700 0.232 0.000 0.787 164 E N 0.464 120.677 120.200 0.022 0.000 2.051 164 E HA -0.172 3.778 4.350 -0.666 0.000 0.192 164 E C 2.173 178.764 176.600 -0.015 0.000 0.991 164 E CA 1.260 57.666 56.400 0.008 0.000 0.799 164 E CB -0.776 28.916 29.700 -0.013 0.000 0.748 164 E HN 0.464 nan 8.360 nan 0.000 0.449 165 E N 0.333 120.485 120.200 -0.080 0.000 2.031 165 E HA -0.191 3.760 4.350 -0.666 0.000 0.193 165 E C 2.141 178.700 176.600 -0.068 0.000 0.994 165 E CA 1.007 57.337 56.400 -0.117 0.000 0.800 165 E CB -0.251 29.311 29.700 -0.231 0.000 0.752 165 E HN 0.267 nan 8.360 nan 0.000 0.447 166 A N 1.794 124.607 122.820 -0.012 0.000 1.873 166 A HA -0.221 3.699 4.320 -0.666 0.000 0.218 166 A C 2.452 180.185 177.584 0.249 0.000 1.193 166 A CA 2.177 54.334 52.037 0.200 0.000 0.629 166 A CB -0.854 18.337 19.000 0.319 0.000 0.826 166 A HN 0.313 nan 8.150 nan 0.000 0.447 167 A N -0.562 122.359 122.820 0.167 0.000 1.902 167 A HA -0.168 3.753 4.320 -0.666 0.000 0.217 167 A C 1.983 179.608 177.584 0.069 0.000 1.181 167 A CA 2.233 54.348 52.037 0.129 0.000 0.623 167 A CB -0.500 18.565 19.000 0.108 0.000 0.818 167 A HN 0.602 nan 8.150 nan 0.000 0.443 168 E N -0.992 119.235 120.200 0.046 0.000 2.106 168 E HA -0.157 3.793 4.350 -0.666 0.000 0.192 168 E C 1.605 178.206 176.600 0.001 0.000 0.984 168 E CA 1.306 57.716 56.400 0.016 0.000 0.806 168 E CB -0.438 29.267 29.700 0.007 0.000 0.750 168 E HN 0.530 nan 8.360 nan 0.000 0.458 169 F N 0.523 120.358 119.950 -0.190 0.000 2.113 169 F HA -0.030 4.097 4.527 -0.667 0.000 0.297 169 F C 2.144 177.753 175.800 -0.318 0.000 1.103 169 F CA 1.472 59.289 58.000 -0.306 0.000 1.248 169 F CB -0.351 38.272 39.000 -0.628 0.000 0.999 169 F HN 0.126 nan 8.300 nan 0.000 0.475 170 I N -0.627 119.771 120.570 -0.287 0.000 2.614 170 I HA -0.220 3.550 4.170 -0.666 0.000 0.258 170 I C 1.952 177.846 176.117 -0.371 0.000 1.189 170 I CA 0.765 61.671 61.300 -0.656 0.000 1.462 170 I CB -0.086 37.718 38.000 -0.327 0.000 1.092 170 I HN 0.272 nan 8.210 nan 0.000 0.442 171 L N 0.778 121.894 121.223 -0.178 0.000 2.071 171 L HA -0.062 3.878 4.340 -0.666 0.000 0.201 171 L C 1.892 178.713 176.870 -0.082 0.000 1.076 171 L CA 1.857 56.647 54.840 -0.084 0.000 0.755 171 L CB -0.356 41.681 42.059 -0.037 0.000 0.915 171 L HN 0.042 nan 8.230 nan 0.000 0.445 172 K N -1.240 119.092 120.400 -0.112 0.000 2.440 172 K HA 0.345 4.266 4.320 -0.666 0.000 0.207 172 K C 0.719 177.216 176.600 -0.171 0.000 1.112 172 K CA 0.294 56.516 56.287 -0.109 0.000 1.036 172 K CB 0.726 33.187 32.500 -0.064 0.000 0.935 172 K HN 0.340 nan 8.250 nan 0.000 0.564 173 G N 0.562 109.186 108.800 -0.294 0.000 2.547 173 G HA2 0.460 4.021 3.960 -0.666 0.000 0.291 173 G HA3 0.460 4.021 3.960 -0.666 0.000 0.291 173 G C 0.630 175.123 174.900 -0.679 0.000 1.211 173 G CA 0.019 44.878 45.100 -0.402 0.000 0.950 173 G HN 0.188 nan 8.290 nan 0.000 0.504 174 G N 0.387 108.958 108.800 -0.381 0.000 2.629 174 G HA2 -0.359 3.201 3.960 -0.666 0.000 0.335 174 G HA3 -0.359 3.201 3.960 -0.666 0.000 0.335 174 G C 1.273 175.962 174.900 -0.351 0.000 1.347 174 G CA 1.062 46.016 45.100 -0.243 0.000 0.979 174 G HN 1.103 nan 8.290 nan 0.000 0.534 175 E N 0.574 120.502 120.200 -0.454 0.000 2.418 175 E HA 0.017 3.967 4.350 -0.666 0.000 0.197 175 E C 2.195 178.118 176.600 -1.129 0.000 1.026 175 E CA 1.439 57.447 56.400 -0.652 0.000 0.862 175 E CB -0.214 29.146 29.700 -0.567 0.000 0.799 175 E HN 0.580 nan 8.360 nan 0.000 0.518 176 F N 1.662 121.128 119.950 -0.807 0.000 2.661 176 F HA 0.184 4.312 4.527 -0.666 0.000 0.298 176 F C 2.552 177.975 175.800 -0.629 0.000 1.137 176 F CA 0.550 58.063 58.000 -0.811 0.000 1.454 176 F CB -0.214 38.508 39.000 -0.464 0.000 1.103 176 F HN 0.089 nan 8.300 nan 0.000 0.577 177 A N 0.464 123.048 122.820 -0.394 0.000 1.902 177 A HA -0.088 3.832 4.320 -0.666 0.000 0.217 177 A C 2.385 179.814 177.584 -0.258 0.000 1.181 177 A CA 1.617 53.501 52.037 -0.254 0.000 0.623 177 A CB -1.098 17.774 19.000 -0.213 0.000 0.818 177 A HN 0.284 nan 8.150 nan 0.000 0.443 178 A N -1.295 121.275 122.820 -0.418 0.000 2.209 178 A HA 0.292 4.213 4.320 -0.666 0.000 0.212 178 A C 0.151 177.672 177.584 -0.106 0.000 1.158 178 A CA 0.152 52.013 52.037 -0.294 0.000 0.742 178 A CB -0.474 18.337 19.000 -0.315 0.000 0.790 178 A HN 0.306 nan 8.150 nan 0.000 0.472 179 F N 1.269 121.218 119.950 -0.002 0.000 2.411 179 F HA 0.387 4.514 4.527 -0.667 0.000 0.350 179 F C 1.218 177.063 175.800 0.075 0.000 1.114 179 F CA -1.112 56.921 58.000 0.054 0.000 1.135 179 F CB 0.369 39.409 39.000 0.067 0.000 1.120 179 F HN 0.066 nan 8.300 nan 0.000 0.495 180 T N -0.094 114.648 114.554 0.313 0.000 2.882 180 T HA 0.220 4.170 4.350 -0.666 0.000 0.287 180 T C -0.032 174.839 174.700 0.286 0.000 1.014 180 T CA -0.353 61.839 62.100 0.154 0.000 1.049 180 T CB 0.449 69.317 68.868 0.001 0.000 1.001 180 T HN 0.711 nan 8.240 nan 0.000 0.525 181 H N -1.648 117.530 119.070 0.180 0.000 2.819 181 H HA -0.084 4.073 4.556 -0.665 0.000 0.323 181 H C -2.715 172.715 175.328 0.169 0.000 1.243 181 H CA 0.167 56.307 56.048 0.153 0.000 1.163 181 H CB -2.237 27.609 29.762 0.140 0.000 1.493 181 H HN 0.550 nan 8.280 nan 0.000 0.434 182 P HA 0.093 nan 4.420 nan 0.000 0.276 182 P C 0.953 178.321 177.300 0.115 0.000 1.243 182 P CA -0.138 63.042 63.100 0.133 0.000 0.768 182 P CB 1.410 33.157 31.700 0.078 0.000 0.856 183 V N 1.701 121.679 119.914 0.107 0.000 2.868 183 V HA 0.206 3.926 4.120 -0.666 0.000 0.227 183 V C 0.967 177.097 176.094 0.061 0.000 1.136 183 V CA 1.122 63.476 62.300 0.089 0.000 1.206 183 V CB -0.073 31.813 31.823 0.105 0.000 0.997 183 V HN 0.558 nan 8.190 nan 0.000 0.505 184 T N -1.162 113.425 114.554 0.054 0.000 2.865 184 T HA 0.794 4.744 4.350 -0.666 0.000 0.294 184 T C -1.572 173.148 174.700 0.035 0.000 1.119 184 T CA 0.153 62.281 62.100 0.046 0.000 1.007 184 T CB 1.823 70.724 68.868 0.054 0.000 1.225 184 T HN 0.674 nan 8.240 nan 0.000 0.515 185 A N 0.893 123.742 122.820 0.048 0.000 2.587 185 A HA 1.023 4.943 4.320 -0.666 0.000 0.293 185 A C -0.972 176.673 177.584 0.102 0.000 1.087 185 A CA -0.235 51.834 52.037 0.055 0.000 0.692 185 A CB 1.417 20.431 19.000 0.023 0.000 1.291 185 A HN 1.658 nan 8.150 nan 0.000 0.407 186 A N -0.638 122.272 122.820 0.150 0.000 2.610 186 A HA 1.071 4.991 4.320 -0.666 0.000 0.291 186 A C -0.579 177.122 177.584 0.196 0.000 1.086 186 A CA 0.019 52.153 52.037 0.163 0.000 0.677 186 A CB 0.964 20.066 19.000 0.169 0.000 1.278 186 A HN 2.762 nan 8.150 nan 0.000 0.414 187 A N -0.826 122.109 122.820 0.191 0.000 2.586 187 A HA 0.960 4.880 4.320 -0.666 0.000 0.291 187 A C -0.790 176.948 177.584 0.257 0.000 1.062 187 A CA 0.078 52.261 52.037 0.243 0.000 0.666 187 A CB 0.715 19.887 19.000 0.286 0.000 1.281 187 A HN 2.613 nan 8.150 nan 0.000 0.421 188 A N 0.347 123.364 122.820 0.329 0.000 2.359 188 A HA 0.789 4.709 4.320 -0.666 0.000 0.303 188 A C -1.366 176.625 177.584 0.679 0.000 1.066 188 A CA -0.299 51.991 52.037 0.422 0.000 0.730 188 A CB 0.663 19.808 19.000 0.242 0.000 1.211 188 A HN 1.615 nan 8.150 nan 0.000 0.439 189 F N 2.515 122.740 119.950 0.458 0.000 2.546 189 F HA 0.668 4.795 4.527 -0.667 0.000 0.320 189 F C -0.346 175.429 175.800 -0.041 0.000 1.076 189 F CA -0.605 57.567 58.000 0.286 0.000 0.928 189 F CB 2.021 41.121 39.000 0.168 0.000 1.189 189 F HN 0.534 nan 8.300 nan 0.000 0.465 190 N N 3.208 121.334 118.700 -0.957 0.000 2.519 190 N HA 0.177 4.517 4.740 -0.666 0.000 0.286 190 N C -0.978 174.151 175.510 -0.635 0.000 1.079 190 N CA -0.493 51.996 53.050 -0.935 0.000 0.878 190 N CB 1.178 38.542 38.487 -1.872 0.000 1.375 190 N HN 0.670 nan 8.380 nan 0.000 0.514 191 D N 1.999 122.291 120.400 -0.181 0.000 2.358 191 D HA 0.258 4.498 4.640 -0.666 0.000 0.224 191 D C 1.136 177.383 176.300 -0.089 0.000 1.123 191 D CA 0.204 54.197 54.000 -0.012 0.000 0.833 191 D CB -0.148 40.758 40.800 0.177 0.000 0.946 191 D HN 0.719 nan 8.370 nan 0.000 0.505 192 G N 0.073 108.757 108.800 -0.193 0.000 2.195 192 G HA2 -0.256 3.304 3.960 -0.666 0.000 0.224 192 G HA3 -0.256 3.304 3.960 -0.666 0.000 0.224 192 G C 0.874 175.706 174.900 -0.113 0.000 0.990 192 G CA 0.015 45.028 45.100 -0.146 0.000 0.639 192 G HN 0.322 nan 8.290 nan 0.000 0.514 193 E N 0.388 120.523 120.200 -0.108 0.000 2.489 193 E HA 0.434 4.385 4.350 -0.666 0.000 0.204 193 E C 1.208 177.763 176.600 -0.075 0.000 1.006 193 E CA 0.941 57.302 56.400 -0.065 0.000 0.936 193 E CB 1.328 31.011 29.700 -0.028 0.000 1.002 193 E HN 1.603 nan 8.360 nan 0.000 0.488 194 G N 0.764 109.466 108.800 -0.162 0.000 2.347 194 G HA2 -0.039 3.521 3.960 -0.666 0.000 0.477 194 G HA3 -0.039 3.521 3.960 -0.666 0.000 0.477 194 G C -1.851 172.926 174.900 -0.205 0.000 1.349 194 G CA -1.065 43.946 45.100 -0.148 0.000 1.000 194 G HN 0.047 nan 8.290 nan 0.000 0.605 195 W N 1.453 122.767 121.300 0.024 0.000 2.345 195 W HA 0.569 4.832 4.660 -0.663 0.000 0.308 195 W C 0.335 176.890 176.519 0.059 0.000 1.273 195 W CA -0.442 56.924 57.345 0.036 0.000 1.243 195 W CB 1.065 30.536 29.460 0.017 0.000 1.260 195 W HN 0.411 nan 8.180 nan 0.000 0.509 196 N N 3.891 122.781 118.700 0.317 0.000 2.370 196 N HA 0.558 4.898 4.740 -0.666 0.000 0.303 196 N C -0.852 174.815 175.510 0.261 0.000 1.103 196 N CA -0.702 52.489 53.050 0.235 0.000 0.848 196 N CB 1.857 40.452 38.487 0.181 0.000 1.235 196 N HN 0.204 nan 8.380 nan 0.000 0.496 197 L N 0.638 121.972 121.223 0.184 0.000 2.322 197 L HA 0.937 4.877 4.340 -0.666 0.000 0.269 197 L C 0.014 176.961 176.870 0.128 0.000 1.012 197 L CA -0.938 53.998 54.840 0.160 0.000 0.815 197 L CB 1.660 43.788 42.059 0.114 0.000 1.295 197 L HN 0.554 nan 8.230 nan 0.000 0.438 198 A N 0.295 123.188 122.820 0.122 0.000 2.599 198 A HA 0.714 4.634 4.320 -0.666 0.000 0.294 198 A C -0.711 176.928 177.584 0.091 0.000 1.055 198 A CA -0.360 51.734 52.037 0.095 0.000 0.683 198 A CB 1.836 20.890 19.000 0.090 0.000 1.278 198 A HN 0.703 nan 8.150 nan 0.000 0.412 199 T N -0.497 114.099 114.554 0.070 0.000 2.926 199 T HA 0.947 4.897 4.350 -0.666 0.000 0.289 199 T C -0.803 173.928 174.700 0.053 0.000 1.054 199 T CA -0.916 61.224 62.100 0.066 0.000 1.015 199 T CB 1.668 70.569 68.868 0.055 0.000 1.167 199 T HN 0.753 nan 8.240 nan 0.000 0.526 200 R N 1.199 121.729 120.500 0.049 0.000 2.535 200 R HA 0.454 4.395 4.340 -0.666 0.000 0.274 200 R C -1.146 175.173 176.300 0.032 0.000 1.090 200 R CA -0.602 55.519 56.100 0.035 0.000 0.930 200 R CB 2.090 32.408 30.300 0.031 0.000 1.223 200 R HN 0.750 nan 8.270 nan 0.000 0.441 201 E N 2.029 122.245 120.200 0.026 0.000 2.243 201 E HA 0.433 4.383 4.350 -0.666 0.000 0.260 201 E C 0.684 177.296 176.600 0.020 0.000 0.985 201 E CA -0.989 55.426 56.400 0.026 0.000 0.858 201 E CB 1.160 30.876 29.700 0.027 0.000 1.210 201 E HN 0.233 nan 8.360 nan 0.000 0.411 202 M N 0.000 119.613 119.600 0.022 0.000 2.572 202 M HA 0.000 4.080 4.480 -0.666 0.000 0.227 202 M CA 0.000 55.310 55.300 0.017 0.000 0.988 202 M CB 0.000 32.614 32.600 0.022 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411