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 2gah_1_B DATA FIRST_RESID 3 DATA SEQUENCE DLLPEHPEFL WANPEPKKSY DAIIVGGGGH GLATAYFLAK NHGITNVAVL DATA SEQUENCE EKGWLAGGNX ARNTTIIRSN YLWDESAGIY EKSLKLWEQL PEDLEYDFLF DATA SEQUENCE SQRGVLNLAH TLGDVRESVR RVEANKLNGV DAEWLDPSQV KEACPIINTS DATA SEQUENCE DDIRYPVXGA TWQPRAGIAK HDHVAWAFAR KANEXGVDII QNCEVTGFIK DATA SEQUENCE DGEKVTGVKT TRGTIHAGKV ALAGAGHSSV LAEXAGFELP IQSHPLQALV DATA SEQUENCE SELFEPVHPT VVXSNHIHVY VSQAHKGELV XGAGIDSYNG YGQRGAFHVI DATA SEQUENCE QEQXAAAVEL FPIFARAHVL RTWGGIVDTT XDASPIISKT PIQNLYVNCG DATA SEQUENCE WGTGGFKGTP GAGFTLAHTI ANDEPHELNK PFSLERFETG HLIDEHGAAA DATA SEQUENCE VAH 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.326 176.300 0.043 0.000 2.045 3 D CA 0.000 54.011 54.000 0.018 0.000 0.868 3 D CB 0.000 40.808 40.800 0.014 0.000 0.688 4 L N 0.857 122.107 121.223 0.045 0.000 3.162 4 L HA -0.210 4.121 4.340 -0.015 0.000 0.673 4 L C -0.159 176.752 176.870 0.069 0.000 1.045 4 L CA 0.257 55.124 54.840 0.044 0.000 1.297 4 L CB -1.434 40.642 42.059 0.029 0.000 1.732 4 L HN 0.456 nan 8.230 nan 0.000 0.855 5 L N 3.726 124.991 121.223 0.069 0.000 2.416 5 L HA 0.896 5.227 4.340 -0.015 0.000 0.262 5 L C -1.425 175.430 176.870 -0.026 0.000 1.093 5 L CA -1.272 53.606 54.840 0.063 0.000 0.801 5 L CB 0.538 42.657 42.059 0.101 0.000 1.191 5 L HN 0.273 nan 8.230 nan 0.000 0.459 6 P HA 0.065 nan 4.420 nan 0.000 0.269 6 P C -1.125 176.033 177.300 -0.237 0.000 1.209 6 P CA -0.211 62.813 63.100 -0.127 0.000 0.776 6 P CB 0.511 32.142 31.700 -0.116 0.000 0.876 7 E N 2.299 122.373 120.200 -0.210 0.000 2.331 7 E HA 0.108 4.449 4.350 -0.015 0.000 0.272 7 E C -0.327 176.097 176.600 -0.294 0.000 1.036 7 E CA -0.630 55.629 56.400 -0.235 0.000 0.864 7 E CB 0.437 30.061 29.700 -0.126 0.000 1.035 7 E HN 0.455 nan 8.360 nan 0.000 0.408 8 H N 1.951 120.970 119.070 -0.084 0.000 2.547 8 H HA 0.226 4.773 4.556 -0.014 0.000 0.362 8 H C -1.861 173.375 175.328 -0.153 0.000 1.181 8 H CA -1.867 54.113 56.048 -0.114 0.000 1.376 8 H CB 0.134 29.907 29.762 0.018 0.000 1.488 8 H HN 0.475 nan 8.280 nan 0.000 0.583 9 P HA 0.001 nan 4.420 nan 0.000 0.267 9 P C 0.561 177.842 177.300 -0.032 0.000 1.200 9 P CA 0.117 63.174 63.100 -0.072 0.000 0.772 9 P CB 0.802 32.461 31.700 -0.069 0.000 0.855 10 E N 0.650 120.846 120.200 -0.006 0.000 2.347 10 E HA -0.042 4.299 4.350 -0.015 0.000 0.196 10 E C -0.005 176.633 176.600 0.063 0.000 1.008 10 E CA 0.755 57.160 56.400 0.008 0.000 0.852 10 E CB -0.030 29.680 29.700 0.017 0.000 0.783 10 E HN 0.352 nan 8.360 nan 0.000 0.505 11 F N 0.279 120.171 119.950 -0.097 0.000 2.557 11 F HA 0.270 4.788 4.527 -0.014 0.000 0.316 11 F C -0.098 175.641 175.800 -0.103 0.000 1.141 11 F CA -0.743 57.187 58.000 -0.116 0.000 0.922 11 F CB 1.029 39.990 39.000 -0.065 0.000 1.194 11 F HN -0.280 nan 8.300 nan 0.000 0.443 12 L N 3.334 123.939 121.223 -1.029 0.000 2.453 12 L HA 0.330 4.661 4.340 -0.015 0.000 0.190 12 L C -0.865 175.544 176.870 -0.767 0.000 1.093 12 L CA 0.134 54.517 54.840 -0.763 0.000 0.834 12 L CB 0.297 41.842 42.059 -0.857 0.000 1.090 12 L HN 0.692 nan 8.230 nan 0.000 0.489 13 W N -1.786 118.929 121.300 -0.976 0.000 3.005 13 W HA 0.736 5.387 4.660 -0.014 0.000 0.343 13 W C -1.281 175.100 176.519 -0.230 0.000 1.243 13 W CA -1.505 55.513 57.345 -0.545 0.000 1.186 13 W CB 0.383 29.718 29.460 -0.208 0.000 1.453 13 W HN -0.148 nan 8.180 nan 0.000 0.575 14 A N 1.197 124.273 122.820 0.427 0.000 2.282 14 A HA 0.695 5.006 4.320 -0.015 0.000 0.319 14 A C -0.858 176.951 177.584 0.374 0.000 1.121 14 A CA -0.962 51.319 52.037 0.405 0.000 0.836 14 A CB 0.564 19.777 19.000 0.356 0.000 1.146 14 A HN 0.700 nan 8.150 nan 0.000 0.494 15 N N 1.681 120.544 118.700 0.272 0.000 2.990 15 N HA 0.333 5.064 4.740 -0.015 0.000 0.288 15 N C -2.603 172.992 175.510 0.142 0.000 1.624 15 N CA -0.820 52.357 53.050 0.212 0.000 0.961 15 N CB 0.950 39.559 38.487 0.204 0.000 1.259 15 N HN 0.585 nan 8.380 nan 0.000 0.489 16 P HA 0.196 nan 4.420 nan 0.000 0.276 16 P C -0.383 176.973 177.300 0.094 0.000 1.252 16 P CA -0.229 62.936 63.100 0.109 0.000 0.802 16 P CB 1.225 32.997 31.700 0.121 0.000 1.035 17 E N 1.561 121.810 120.200 0.081 0.000 2.366 17 E HA 0.204 4.545 4.350 -0.015 0.000 0.266 17 E C -1.815 174.844 176.600 0.099 0.000 1.051 17 E CA -1.501 54.942 56.400 0.072 0.000 0.884 17 E CB -0.199 29.534 29.700 0.055 0.000 1.006 17 E HN 0.427 nan 8.360 nan 0.000 0.417 18 P HA 0.058 nan 4.420 nan 0.000 0.268 18 P C -0.316 177.077 177.300 0.154 0.000 1.205 18 P CA 0.128 63.337 63.100 0.181 0.000 0.771 18 P CB 0.888 32.672 31.700 0.140 0.000 0.858 19 K N 1.620 122.121 120.400 0.168 0.000 2.118 19 K HA 0.115 4.426 4.320 -0.015 0.000 0.240 19 K C 1.629 178.199 176.600 -0.050 0.000 1.035 19 K CA -0.437 55.796 56.287 -0.091 0.000 0.899 19 K CB 0.511 32.712 32.500 -0.497 0.000 1.085 19 K HN 0.288 nan 8.250 nan 0.000 0.498 20 K N 0.248 120.599 120.400 -0.083 0.000 2.057 20 K HA -0.084 4.227 4.320 -0.015 0.000 0.206 20 K C 0.587 177.207 176.600 0.032 0.000 1.050 20 K CA 1.248 57.535 56.287 -0.000 0.000 0.935 20 K CB 0.104 32.602 32.500 -0.003 0.000 0.715 20 K HN 0.653 nan 8.250 nan 0.000 0.439 21 S N -1.692 113.945 115.700 -0.104 0.000 2.625 21 S HA 0.541 5.002 4.470 -0.015 0.000 0.271 21 S C -1.367 173.067 174.600 -0.276 0.000 1.161 21 S CA -1.114 57.076 58.200 -0.017 0.000 0.820 21 S CB 1.074 64.307 63.200 0.056 0.000 1.137 21 S HN 0.083 nan 8.310 nan 0.000 0.470 22 Y N -0.323 120.010 120.300 0.054 0.000 2.615 22 Y HA 0.432 4.973 4.550 -0.015 0.000 0.341 22 Y C 0.462 176.387 175.900 0.041 0.000 1.089 22 Y CA -0.963 57.161 58.100 0.039 0.000 1.049 22 Y CB 1.205 39.684 38.460 0.032 0.000 1.296 22 Y HN 0.619 nan 8.280 nan 0.000 0.470 23 D N 0.843 121.362 120.400 0.199 0.000 2.144 23 D HA 0.147 4.778 4.640 -0.015 0.000 0.200 23 D C 0.023 176.395 176.300 0.120 0.000 0.978 23 D CA 1.518 55.590 54.000 0.119 0.000 0.833 23 D CB 0.176 41.025 40.800 0.082 0.000 0.961 23 D HN 0.490 nan 8.370 nan 0.000 0.470 24 A N -0.445 122.455 122.820 0.133 0.000 2.549 24 A HA 0.672 4.983 4.320 -0.015 0.000 0.297 24 A C -1.279 176.332 177.584 0.045 0.000 1.061 24 A CA -0.577 51.514 52.037 0.089 0.000 0.690 24 A CB 1.377 20.404 19.000 0.045 0.000 1.287 24 A HN 0.022 nan 8.150 nan 0.000 0.402 25 I N 1.909 122.500 120.570 0.036 0.000 2.436 25 I HA 0.409 4.571 4.170 -0.015 0.000 0.289 25 I C -0.951 175.164 176.117 -0.004 0.000 1.010 25 I CA -0.387 60.891 61.300 -0.036 0.000 1.098 25 I CB 1.863 39.855 38.000 -0.013 0.000 1.266 25 I HN 0.515 nan 8.210 nan 0.000 0.434 26 I N 6.692 127.231 120.570 -0.051 0.000 2.339 26 I HA 0.285 4.446 4.170 -0.015 0.000 0.290 26 I C -0.431 175.667 176.117 -0.032 0.000 0.994 26 I CA -0.813 60.475 61.300 -0.020 0.000 1.191 26 I CB 1.734 39.707 38.000 -0.044 0.000 1.343 26 I HN 0.166 nan 8.210 nan 0.000 0.458 27 V N 5.772 125.696 119.914 0.018 0.000 2.348 27 V HA 0.740 4.852 4.120 -0.015 0.000 0.270 27 V C 0.482 176.568 176.094 -0.013 0.000 1.037 27 V CA -0.361 61.941 62.300 0.003 0.000 0.872 27 V CB 0.449 32.315 31.823 0.073 0.000 1.002 27 V HN 1.050 nan 8.190 nan 0.000 0.464 28 G N 3.369 112.130 108.800 -0.065 0.000 3.313 28 G HA2 0.209 4.160 3.960 -0.015 0.000 0.659 28 G HA3 0.209 4.160 3.960 -0.015 0.000 0.659 28 G C 0.036 174.868 174.900 -0.114 0.000 1.286 28 G CA -0.522 44.527 45.100 -0.086 0.000 1.077 28 G HN 1.118 nan 8.290 nan 0.000 0.551 29 G N 0.636 109.345 108.800 -0.151 0.000 3.782 29 G HA2 0.641 4.592 3.960 -0.015 0.000 0.288 29 G HA3 0.641 4.592 3.960 -0.015 0.000 0.288 29 G C 0.850 175.645 174.900 -0.175 0.000 1.300 29 G CA 0.868 45.865 45.100 -0.172 0.000 1.261 29 G HN 1.170 nan 8.290 nan 0.000 0.591 30 G N -0.501 108.203 108.800 -0.160 0.000 2.583 30 G HA2 0.452 4.403 3.960 -0.015 0.000 0.280 30 G HA3 0.452 4.403 3.960 -0.015 0.000 0.280 30 G C 1.271 176.084 174.900 -0.145 0.000 1.376 30 G CA 0.097 45.098 45.100 -0.165 0.000 1.043 30 G HN 0.233 nan 8.290 nan 0.000 0.538 31 G N -1.394 107.327 108.800 -0.131 0.000 2.440 31 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.218 31 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.218 31 G C 1.404 176.203 174.900 -0.168 0.000 1.154 31 G CA 1.267 46.294 45.100 -0.121 0.000 0.767 31 G HN 0.717 nan 8.290 nan 0.000 0.552 32 H N 0.016 118.903 119.070 -0.305 0.000 2.326 32 H HA -0.028 4.519 4.556 -0.014 0.000 0.301 32 H C 2.983 178.162 175.328 -0.247 0.000 1.081 32 H CA 0.353 56.210 56.048 -0.319 0.000 1.334 32 H CB -0.070 29.526 29.762 -0.277 0.000 1.385 32 H HN 0.422 nan 8.280 nan 0.000 0.504 33 G N 1.432 110.199 108.800 -0.055 0.000 2.418 33 G HA2 -0.206 3.745 3.960 -0.015 0.000 0.217 33 G HA3 -0.206 3.745 3.960 -0.015 0.000 0.217 33 G C 1.625 176.447 174.900 -0.130 0.000 1.158 33 G CA 0.371 45.423 45.100 -0.080 0.000 0.771 33 G HN 0.097 nan 8.290 nan 0.000 0.545 34 L N 1.239 122.354 121.223 -0.179 0.000 2.017 34 L HA 0.022 4.353 4.340 -0.015 0.000 0.208 34 L C 3.313 180.004 176.870 -0.298 0.000 1.073 34 L CA 1.870 56.597 54.840 -0.188 0.000 0.745 34 L CB -1.487 40.483 42.059 -0.150 0.000 0.894 34 L HN 0.335 nan 8.230 nan 0.000 0.432 35 A N -1.129 121.304 122.820 -0.644 0.000 1.933 35 A HA -0.186 4.125 4.320 -0.015 0.000 0.218 35 A C 2.355 179.850 177.584 -0.148 0.000 1.175 35 A CA 2.119 53.623 52.037 -0.889 0.000 0.628 35 A CB -0.820 17.489 19.000 -1.151 0.000 0.814 35 A HN 0.429 nan 8.150 nan 0.000 0.444 36 T N 0.308 114.801 114.554 -0.101 0.000 2.746 36 T HA -0.046 4.295 4.350 -0.015 0.000 0.267 36 T C 2.204 176.921 174.700 0.028 0.000 1.039 36 T CA 1.577 63.686 62.100 0.014 0.000 1.142 36 T CB -0.416 68.429 68.868 -0.038 0.000 0.866 36 T HN 0.603 nan 8.240 nan 0.000 0.444 37 A N 0.480 123.290 122.820 -0.017 0.000 1.902 37 A HA -0.091 4.220 4.320 -0.015 0.000 0.217 37 A C 2.084 179.684 177.584 0.025 0.000 1.181 37 A CA 1.547 53.582 52.037 -0.003 0.000 0.623 37 A CB -0.973 18.016 19.000 -0.019 0.000 0.818 37 A HN 0.600 nan 8.150 nan 0.000 0.443 38 Y N -0.477 119.763 120.300 -0.101 0.000 2.145 38 Y HA -0.202 4.338 4.550 -0.015 0.000 0.286 38 Y C 1.857 177.645 175.900 -0.188 0.000 1.145 38 Y CA 1.932 59.942 58.100 -0.150 0.000 1.148 38 Y CB -0.519 37.835 38.460 -0.177 0.000 0.981 38 Y HN 0.257 nan 8.280 nan 0.000 0.507 39 F N -0.291 119.621 119.950 -0.064 0.000 2.325 39 F HA -0.132 4.386 4.527 -0.016 0.000 0.299 39 F C 2.233 177.993 175.800 -0.066 0.000 1.090 39 F CA 0.972 58.898 58.000 -0.124 0.000 1.392 39 F CB -0.763 38.251 39.000 0.023 0.000 1.053 39 F HN 0.064 nan 8.300 nan 0.000 0.521 40 L N -0.529 120.763 121.223 0.115 0.000 2.012 40 L HA -0.253 4.078 4.340 -0.015 0.000 0.210 40 L C 2.702 179.602 176.870 0.050 0.000 1.073 40 L CA 1.400 56.299 54.840 0.098 0.000 0.748 40 L CB -0.898 41.167 42.059 0.011 0.000 0.891 40 L HN 0.168 nan 8.230 nan 0.000 0.431 41 A N -0.712 122.081 122.820 -0.044 0.000 1.872 41 A HA -0.180 4.131 4.320 -0.015 0.000 0.214 41 A C 2.383 179.887 177.584 -0.134 0.000 1.187 41 A CA 1.376 53.369 52.037 -0.073 0.000 0.614 41 A CB -0.368 18.586 19.000 -0.076 0.000 0.826 41 A HN 0.138 nan 8.150 nan 0.000 0.442 42 K N 0.181 120.406 120.400 -0.291 0.000 2.001 42 K HA -0.106 4.205 4.320 -0.015 0.000 0.208 42 K C 1.362 177.865 176.600 -0.163 0.000 1.048 42 K CA 1.803 57.905 56.287 -0.308 0.000 0.932 42 K CB -0.422 31.685 32.500 -0.655 0.000 0.715 42 K HN 0.447 nan 8.250 nan 0.000 0.437 43 N N -0.196 118.419 118.700 -0.141 0.000 2.415 43 N HA -0.039 4.692 4.740 -0.015 0.000 0.176 43 N C 0.762 175.924 175.510 -0.580 0.000 1.042 43 N CA 0.809 53.677 53.050 -0.304 0.000 0.902 43 N CB 0.053 38.326 38.487 -0.357 0.000 0.986 43 N HN 0.383 nan 8.380 nan 0.000 0.447 44 H N -1.889 117.145 119.070 -0.060 0.000 3.058 44 H HA 0.372 4.919 4.556 -0.014 0.000 0.266 44 H C 1.119 176.413 175.328 -0.056 0.000 1.135 44 H CA 0.279 56.284 56.048 -0.071 0.000 1.174 44 H CB 0.646 30.344 29.762 -0.107 0.000 1.581 44 H HN 0.124 nan 8.280 nan 0.000 0.553 45 G N 1.333 110.141 108.800 0.013 0.000 2.166 45 G HA2 -0.322 3.629 3.960 -0.015 0.000 0.260 45 G HA3 -0.322 3.629 3.960 -0.015 0.000 0.260 45 G C 0.160 175.073 174.900 0.022 0.000 0.986 45 G CA 0.358 45.462 45.100 0.006 0.000 0.683 45 G HN 0.403 nan 8.290 nan 0.000 0.527 46 I N 2.196 122.789 120.570 0.037 0.000 2.294 46 I HA 0.273 4.434 4.170 -0.015 0.000 0.295 46 I C 1.691 177.825 176.117 0.029 0.000 1.098 46 I CA 0.511 61.829 61.300 0.030 0.000 1.277 46 I CB 0.873 38.883 38.000 0.017 0.000 1.434 46 I HN 0.252 nan 8.210 nan 0.000 0.498 47 T N 0.344 114.920 114.554 0.037 0.000 2.990 47 T HA 0.043 4.384 4.350 -0.015 0.000 0.249 47 T C 0.971 175.720 174.700 0.082 0.000 1.039 47 T CA -0.168 61.961 62.100 0.047 0.000 1.036 47 T CB -0.129 68.764 68.868 0.042 0.000 0.994 47 T HN 0.360 nan 8.240 nan 0.000 0.489 48 N N 2.045 120.802 118.700 0.095 0.000 2.895 48 N HA 0.321 5.052 4.740 -0.015 0.000 0.277 48 N C -1.184 174.472 175.510 0.244 0.000 1.185 48 N CA -0.083 53.062 53.050 0.159 0.000 1.106 48 N CB -0.245 38.304 38.487 0.102 0.000 1.422 48 N HN 0.229 nan 8.380 nan 0.000 0.521 49 V N 0.592 120.632 119.914 0.210 0.000 3.040 49 V HA 0.879 4.990 4.120 -0.015 0.000 0.312 49 V C -0.411 175.593 176.094 -0.149 0.000 1.115 49 V CA -1.133 61.210 62.300 0.071 0.000 0.998 49 V CB 1.788 33.617 31.823 0.011 0.000 1.042 49 V HN 0.536 nan 8.190 nan 0.000 0.433 50 A N 2.275 124.819 122.820 -0.459 0.000 2.374 50 A HA 0.842 5.153 4.320 -0.015 0.000 0.305 50 A C -1.226 176.156 177.584 -0.336 0.000 1.053 50 A CA -0.525 51.132 52.037 -0.634 0.000 0.726 50 A CB 1.812 19.966 19.000 -1.410 0.000 1.229 50 A HN 0.657 nan 8.150 nan 0.000 0.431 51 V N 3.940 123.708 119.914 -0.242 0.000 2.347 51 V HA 0.340 4.451 4.120 -0.015 0.000 0.280 51 V C -0.293 175.692 176.094 -0.181 0.000 1.021 51 V CA -0.180 62.012 62.300 -0.180 0.000 0.847 51 V CB 0.914 32.641 31.823 -0.161 0.000 0.990 51 V HN 0.731 nan 8.190 nan 0.000 0.444 52 L N 4.403 125.532 121.223 -0.157 0.000 2.295 52 L HA 0.706 5.038 4.340 -0.015 0.000 0.285 52 L C -0.218 176.572 176.870 -0.133 0.000 1.035 52 L CA -0.420 54.336 54.840 -0.141 0.000 0.806 52 L CB 1.559 43.541 42.059 -0.130 0.000 1.214 52 L HN 0.575 nan 8.230 nan 0.000 0.426 53 E N 2.500 122.621 120.200 -0.132 0.000 2.246 53 E HA 0.190 4.531 4.350 -0.015 0.000 0.266 53 E C 0.292 176.822 176.600 -0.117 0.000 0.880 53 E CA -0.769 55.547 56.400 -0.140 0.000 0.762 53 E CB 1.585 31.190 29.700 -0.158 0.000 1.180 53 E HN 0.530 nan 8.360 nan 0.000 0.416 54 K N 2.402 122.722 120.400 -0.135 0.000 2.211 54 K HA 0.073 4.384 4.320 -0.015 0.000 0.203 54 K C 0.864 177.422 176.600 -0.070 0.000 1.050 54 K CA 1.184 57.404 56.287 -0.111 0.000 0.945 54 K CB 0.209 32.620 32.500 -0.148 0.000 0.732 54 K HN 0.365 nan 8.250 nan 0.000 0.451 55 G N 1.121 109.869 108.800 -0.088 0.000 3.407 55 G HA2 0.257 4.208 3.960 -0.015 0.000 0.187 55 G HA3 0.257 4.208 3.960 -0.015 0.000 0.187 55 G C -1.064 173.880 174.900 0.073 0.000 1.262 55 G CA -0.556 44.544 45.100 0.000 0.000 0.808 55 G HN 0.348 nan 8.290 nan 0.000 0.687 56 W N 0.382 121.675 121.300 -0.013 0.000 2.438 56 W HA 0.665 5.314 4.660 -0.018 0.000 0.324 56 W C -0.696 175.816 176.519 -0.011 0.000 1.119 56 W CA -1.997 55.353 57.345 0.009 0.000 1.221 56 W CB 0.457 29.946 29.460 0.048 0.000 1.253 56 W HN 0.212 nan 8.180 nan 0.000 0.555 57 L N 4.232 125.522 121.223 0.112 0.000 2.640 57 L HA 0.142 4.473 4.340 -0.015 0.000 0.280 57 L C 1.306 178.168 176.870 -0.012 0.000 1.229 57 L CA 1.762 56.557 54.840 -0.075 0.000 0.919 57 L CB 0.013 41.893 42.059 -0.299 0.000 1.168 57 L HN 0.939 nan 8.230 nan 0.000 0.496 58 A N 3.162 125.881 122.820 -0.168 0.000 2.826 58 A HA -0.194 4.117 4.320 -0.015 0.000 0.274 58 A C 1.373 178.701 177.584 -0.426 0.000 1.443 58 A CA 1.121 53.046 52.037 -0.187 0.000 0.833 58 A CB -2.316 16.684 19.000 -0.000 0.000 1.023 58 A HN 1.308 nan 8.150 nan 0.000 0.600 59 G N -1.123 107.118 108.800 -0.933 0.000 2.985 59 G HA2 0.447 4.398 3.960 -0.015 0.000 0.209 59 G HA3 0.447 4.398 3.960 -0.015 0.000 0.209 59 G C 0.906 175.272 174.900 -0.890 0.000 1.165 59 G CA 1.074 45.062 45.100 -1.853 0.000 0.776 59 G HN 1.312 nan 8.290 nan 0.000 0.541 60 G N 0.441 108.929 108.800 -0.521 0.000 2.928 60 G HA2 0.191 4.142 3.960 -0.015 0.000 0.163 60 G HA3 0.191 4.142 3.960 -0.015 0.000 0.163 60 G C 0.348 175.128 174.900 -0.199 0.000 1.573 60 G CA -0.674 44.257 45.100 -0.282 0.000 1.084 60 G HN 0.421 nan 8.290 nan 0.000 0.569 64 R N 0.443 120.736 120.500 -0.345 0.000 2.531 64 R HA 0.154 4.485 4.340 -0.015 0.000 0.316 64 R C 0.217 176.722 176.300 0.341 0.000 0.955 64 R CA 0.386 56.531 56.100 0.074 0.000 1.120 64 R CB 0.252 30.680 30.300 0.213 0.000 1.361 64 R HN 0.667 nan 8.270 nan 0.000 0.534 65 N N -0.090 118.671 118.700 0.101 0.000 2.445 65 N HA -0.008 4.723 4.740 -0.015 0.000 0.264 65 N C 0.660 176.261 175.510 0.151 0.000 1.227 65 N CA -0.200 52.909 53.050 0.099 0.000 0.963 65 N CB 0.663 39.093 38.487 -0.096 0.000 1.188 65 N HN -0.105 nan 8.380 nan 0.000 0.491 66 T N -4.735 109.863 114.554 0.074 0.000 3.219 66 T HA 0.034 4.375 4.350 -0.015 0.000 0.249 66 T C 0.852 175.509 174.700 -0.072 0.000 1.099 66 T CA 0.165 62.310 62.100 0.075 0.000 0.988 66 T CB -1.448 67.515 68.868 0.158 0.000 0.999 66 T HN 1.056 nan 8.240 nan 0.000 0.550 67 T N -0.340 114.041 114.554 -0.287 0.000 7.366 67 T HA -0.231 4.110 4.350 -0.015 0.000 0.298 67 T C 0.155 174.869 174.700 0.023 0.000 2.046 67 T CA 0.720 62.583 62.100 -0.394 0.000 3.126 67 T CB -2.801 65.883 68.868 -0.306 0.000 2.130 67 T HN 0.714 nan 8.240 nan 0.000 1.215 68 I N 1.501 122.101 120.570 0.051 0.000 2.533 68 I HA 0.431 4.592 4.170 -0.015 0.000 0.284 68 I C 0.856 177.049 176.117 0.127 0.000 1.109 68 I CA -0.157 61.180 61.300 0.062 0.000 1.412 68 I CB 0.558 38.554 38.000 -0.006 0.000 1.396 68 I HN 0.324 nan 8.210 nan 0.000 0.543 69 I N 7.627 128.205 120.570 0.013 0.000 2.465 69 I HA 0.554 4.715 4.170 -0.015 0.000 0.291 69 I C -0.095 175.998 176.117 -0.040 0.000 1.014 69 I CA -0.546 60.709 61.300 -0.075 0.000 1.093 69 I CB 1.526 39.296 38.000 -0.383 0.000 1.267 69 I HN 0.714 nan 8.210 nan 0.000 0.431 70 R N 2.597 123.115 120.500 0.030 0.000 2.789 70 R HA 0.508 4.839 4.340 -0.015 0.000 0.279 70 R C -0.963 175.411 176.300 0.123 0.000 1.010 70 R CA -0.665 55.459 56.100 0.041 0.000 0.855 70 R CB 1.189 31.490 30.300 0.002 0.000 1.312 70 R HN 0.479 nan 8.270 nan 0.000 0.479 71 S N -1.193 114.586 115.700 0.133 0.000 3.101 71 S HA 0.059 4.520 4.470 -0.015 0.000 0.252 71 S C -0.361 174.392 174.600 0.255 0.000 0.920 71 S CA -0.620 57.714 58.200 0.224 0.000 1.158 71 S CB -0.371 62.966 63.200 0.228 0.000 1.125 71 S HN 0.664 nan 8.310 nan 0.000 0.608 72 N N 1.782 120.571 118.700 0.147 0.000 3.050 72 N HA 0.168 4.900 4.740 -0.015 0.000 0.289 72 N C -1.198 174.303 175.510 -0.016 0.000 1.209 72 N CA -0.080 53.013 53.050 0.071 0.000 1.154 72 N CB -0.520 37.963 38.487 -0.008 0.000 1.444 72 N HN 0.383 nan 8.380 nan 0.000 0.529 73 Y N -0.026 120.295 120.300 0.034 0.000 2.528 73 Y HA 0.261 4.802 4.550 -0.015 0.000 0.335 73 Y C 1.199 177.192 175.900 0.154 0.000 1.093 73 Y CA -1.170 56.980 58.100 0.084 0.000 1.134 73 Y CB 1.413 39.939 38.460 0.110 0.000 1.253 73 Y HN 0.113 nan 8.280 nan 0.000 0.478 74 L N 0.730 122.143 121.223 0.317 0.000 2.005 74 L HA 0.036 4.367 4.340 -0.015 0.000 0.207 74 L C 0.004 177.020 176.870 0.244 0.000 1.072 74 L CA 1.211 56.194 54.840 0.239 0.000 0.744 74 L CB -0.323 41.865 42.059 0.215 0.000 0.895 74 L HN 0.572 nan 8.230 nan 0.000 0.433 75 W N 1.127 122.522 121.300 0.160 0.000 2.170 75 W HA 0.122 4.774 4.660 -0.013 0.000 0.336 75 W C 1.762 178.356 176.519 0.125 0.000 1.283 75 W CA -0.201 57.216 57.345 0.121 0.000 1.224 75 W CB 0.062 29.586 29.460 0.108 0.000 1.132 75 W HN 0.113 nan 8.180 nan 0.000 0.571 76 D N 1.442 122.006 120.400 0.272 0.000 2.123 76 D HA -0.200 4.431 4.640 -0.015 0.000 0.196 76 D C 1.544 177.973 176.300 0.215 0.000 0.992 76 D CA 1.736 55.848 54.000 0.187 0.000 0.833 76 D CB -0.153 40.712 40.800 0.108 0.000 0.954 76 D HN 0.498 nan 8.370 nan 0.000 0.455 77 E N 0.488 120.830 120.200 0.236 0.000 2.150 77 E HA -0.055 4.286 4.350 -0.015 0.000 0.193 77 E C 2.194 179.005 176.600 0.352 0.000 0.985 77 E CA 0.675 57.181 56.400 0.176 0.000 0.814 77 E CB -0.136 29.515 29.700 -0.082 0.000 0.752 77 E HN 0.053 nan 8.360 nan 0.000 0.466 78 S N 0.437 116.395 115.700 0.431 0.000 2.357 78 S HA -0.084 4.377 4.470 -0.015 0.000 0.221 78 S C 2.119 176.954 174.600 0.392 0.000 1.031 78 S CA 0.827 59.298 58.200 0.452 0.000 0.982 78 S CB -0.349 63.163 63.200 0.519 0.000 0.853 78 S HN 0.415 nan 8.310 nan 0.000 0.458 79 A N 1.705 124.735 122.820 0.350 0.000 1.917 79 A HA -0.023 4.288 4.320 -0.015 0.000 0.219 79 A C 2.309 180.018 177.584 0.208 0.000 1.182 79 A CA 1.923 54.128 52.037 0.280 0.000 0.633 79 A CB -1.535 17.593 19.000 0.214 0.000 0.819 79 A HN 0.519 nan 8.150 nan 0.000 0.448 80 G N -0.364 108.541 108.800 0.176 0.000 2.459 80 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.217 80 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.217 80 G C 1.613 176.554 174.900 0.069 0.000 1.183 80 G CA 1.122 46.292 45.100 0.118 0.000 0.776 80 G HN 0.533 nan 8.290 nan 0.000 0.552 81 I N -1.383 119.213 120.570 0.043 0.000 2.500 81 I HA 0.010 4.171 4.170 -0.015 0.000 0.252 81 I C 2.337 178.364 176.117 -0.151 0.000 1.142 81 I CA 0.740 61.975 61.300 -0.108 0.000 1.451 81 I CB 0.142 37.992 38.000 -0.249 0.000 1.093 81 I HN 0.194 nan 8.210 nan 0.000 0.430 82 Y N 0.770 121.059 120.300 -0.018 0.000 2.220 82 Y HA -0.205 4.336 4.550 -0.015 0.000 0.291 82 Y C 2.498 178.426 175.900 0.047 0.000 1.129 82 Y CA 1.468 59.568 58.100 -0.001 0.000 1.161 82 Y CB -0.485 37.947 38.460 -0.046 0.000 0.997 82 Y HN 0.193 nan 8.280 nan 0.000 0.522 83 E N 0.970 121.292 120.200 0.204 0.000 2.072 83 E HA -0.200 4.141 4.350 -0.015 0.000 0.191 83 E C 2.070 178.708 176.600 0.063 0.000 0.985 83 E CA 1.385 57.867 56.400 0.137 0.000 0.801 83 E CB -0.101 29.667 29.700 0.114 0.000 0.750 83 E HN 0.130 nan 8.360 nan 0.000 0.452 84 K N 0.064 120.459 120.400 -0.008 0.000 2.063 84 K HA -0.054 4.257 4.320 -0.015 0.000 0.208 84 K C 2.268 178.778 176.600 -0.150 0.000 1.048 84 K CA 1.746 57.955 56.287 -0.130 0.000 0.928 84 K CB -0.994 31.370 32.500 -0.226 0.000 0.713 84 K HN 0.095 nan 8.250 nan 0.000 0.442 85 S N -0.341 115.305 115.700 -0.090 0.000 2.368 85 S HA -0.100 4.362 4.470 -0.015 0.000 0.225 85 S C 1.732 176.400 174.600 0.112 0.000 1.030 85 S CA 1.212 59.361 58.200 -0.085 0.000 0.999 85 S CB -0.442 62.747 63.200 -0.019 0.000 0.844 85 S HN 0.369 nan 8.310 nan 0.000 0.459 86 L N 1.840 123.213 121.223 0.251 0.000 2.046 86 L HA 0.024 4.355 4.340 -0.015 0.000 0.208 86 L C 2.127 179.136 176.870 0.232 0.000 1.077 86 L CA 1.888 56.936 54.840 0.347 0.000 0.747 86 L CB -0.727 41.477 42.059 0.241 0.000 0.896 86 L HN 0.207 nan 8.230 nan 0.000 0.432 87 K N -0.836 119.627 120.400 0.105 0.000 2.147 87 K HA -0.136 4.175 4.320 -0.015 0.000 0.205 87 K C 2.088 178.705 176.600 0.028 0.000 1.049 87 K CA 1.414 57.737 56.287 0.060 0.000 0.936 87 K CB -0.262 32.237 32.500 -0.001 0.000 0.722 87 K HN 0.352 nan 8.250 nan 0.000 0.446 88 L N -0.911 120.289 121.223 -0.039 0.000 2.056 88 L HA -0.154 4.177 4.340 -0.015 0.000 0.207 88 L C 2.220 179.051 176.870 -0.066 0.000 1.078 88 L CA 1.268 56.060 54.840 -0.080 0.000 0.749 88 L CB -0.408 41.540 42.059 -0.185 0.000 0.901 88 L HN 0.310 nan 8.230 nan 0.000 0.433 89 W N 0.870 122.076 121.300 -0.156 0.000 2.335 89 W HA -0.230 4.420 4.660 -0.016 0.000 0.311 89 W C 2.539 178.748 176.519 -0.516 0.000 1.213 89 W CA 1.213 58.322 57.345 -0.393 0.000 1.274 89 W CB -0.166 29.006 29.460 -0.479 0.000 1.148 89 W HN 0.142 nan 8.180 nan 0.000 0.498 90 E N -0.373 119.856 120.200 0.050 0.000 2.209 90 E HA -0.261 4.080 4.350 -0.015 0.000 0.196 90 E C 1.830 178.491 176.600 0.100 0.000 0.993 90 E CA 1.292 57.799 56.400 0.178 0.000 0.819 90 E CB -0.278 29.568 29.700 0.244 0.000 0.745 90 E HN 0.553 nan 8.360 nan 0.000 0.477 91 Q N -0.292 119.537 119.800 0.048 0.000 2.378 91 Q HA 0.117 4.448 4.340 -0.015 0.000 0.216 91 Q C 2.098 178.107 176.000 0.016 0.000 0.892 91 Q CA -0.040 55.788 55.803 0.041 0.000 0.931 91 Q CB 0.363 29.130 28.738 0.048 0.000 1.086 91 Q HN 0.254 nan 8.270 nan 0.000 0.528 92 L N 1.052 122.274 121.223 -0.001 0.000 2.083 92 L HA -0.131 4.200 4.340 -0.015 0.000 0.209 92 L C -0.696 176.178 176.870 0.008 0.000 1.083 92 L CA 1.227 56.057 54.840 -0.017 0.000 0.752 92 L CB -1.302 40.715 42.059 -0.070 0.000 0.899 92 L HN 0.128 nan 8.230 nan 0.000 0.433 93 P HA -0.217 nan 4.420 nan 0.000 0.216 93 P C 1.383 178.612 177.300 -0.119 0.000 1.150 93 P CA 1.441 64.335 63.100 -0.343 0.000 0.843 93 P CB 0.111 31.566 31.700 -0.408 0.000 0.787 94 E N -0.778 119.389 120.200 -0.054 0.000 2.086 94 E HA -0.140 4.201 4.350 -0.015 0.000 0.190 94 E C 1.340 177.941 176.600 0.002 0.000 0.975 94 E CA 0.740 57.130 56.400 -0.016 0.000 0.813 94 E CB -0.248 29.455 29.700 0.004 0.000 0.768 94 E HN 0.067 nan 8.360 nan 0.000 0.457 95 D N 0.557 120.958 120.400 0.002 0.000 2.178 95 D HA -0.128 4.503 4.640 -0.015 0.000 0.201 95 D C 1.686 177.981 176.300 -0.009 0.000 0.980 95 D CA 0.926 54.941 54.000 0.025 0.000 0.842 95 D CB 0.066 40.894 40.800 0.047 0.000 0.948 95 D HN 0.273 nan 8.370 nan 0.000 0.472 96 L N 0.096 121.274 121.223 -0.075 0.000 2.607 96 L HA 0.146 4.477 4.340 -0.015 0.000 0.228 96 L C -0.123 176.782 176.870 0.058 0.000 1.123 96 L CA -0.018 54.771 54.840 -0.084 0.000 0.890 96 L CB -0.177 41.743 42.059 -0.231 0.000 1.103 96 L HN -0.085 nan 8.230 nan 0.000 0.468 97 E N 0.120 120.346 120.200 0.044 0.000 2.210 97 E HA -0.274 4.067 4.350 -0.015 0.000 0.201 97 E C -0.831 175.822 176.600 0.089 0.000 1.339 97 E CA 0.491 56.916 56.400 0.043 0.000 0.699 97 E CB -1.339 28.384 29.700 0.038 0.000 1.126 97 E HN 0.312 nan 8.360 nan 0.000 0.355 98 Y N 0.299 120.570 120.300 -0.048 0.000 2.442 98 Y HA 0.246 4.787 4.550 -0.014 0.000 0.330 98 Y C -1.071 174.741 175.900 -0.147 0.000 1.100 98 Y CA -1.739 56.357 58.100 -0.006 0.000 1.034 98 Y CB 1.625 40.157 38.460 0.119 0.000 1.285 98 Y HN 0.026 nan 8.280 nan 0.000 0.440 99 D N 5.375 125.885 120.400 0.183 0.000 2.500 99 D HA 0.128 4.759 4.640 -0.015 0.000 0.219 99 D C -0.106 176.327 176.300 0.222 0.000 1.137 99 D CA -0.405 53.599 54.000 0.006 0.000 0.946 99 D CB -0.464 40.316 40.800 -0.033 0.000 1.022 99 D HN 0.333 nan 8.370 nan 0.000 0.518 100 F N 1.974 122.128 119.950 0.342 0.000 2.696 100 F HA 0.307 4.825 4.527 -0.014 0.000 0.296 100 F C 0.868 176.817 175.800 0.248 0.000 1.181 100 F CA -0.944 57.242 58.000 0.310 0.000 1.411 100 F CB -0.741 38.334 39.000 0.126 0.000 1.014 100 F HN 0.173 nan 8.300 nan 0.000 0.512 101 L N -0.389 120.981 121.223 0.244 0.000 3.634 101 L HA -0.298 4.033 4.340 -0.015 0.000 0.423 101 L C -0.050 176.962 176.870 0.235 0.000 1.253 101 L CA -0.015 54.905 54.840 0.134 0.000 0.885 101 L CB -2.026 40.083 42.059 0.084 0.000 1.789 101 L HN 0.371 nan 8.230 nan 0.000 0.904 102 F N 1.883 121.896 119.950 0.105 0.000 2.502 102 F HA 0.367 4.885 4.527 -0.015 0.000 0.371 102 F C 0.758 176.577 175.800 0.032 0.000 1.083 102 F CA 0.235 58.319 58.000 0.141 0.000 1.174 102 F CB 1.029 40.150 39.000 0.201 0.000 1.096 102 F HN 0.067 nan 8.300 nan 0.000 0.545 103 S N 6.374 121.850 115.700 -0.373 0.000 2.733 103 S HA 0.299 4.760 4.470 -0.015 0.000 0.307 103 S C -0.627 173.663 174.600 -0.517 0.000 1.127 103 S CA -0.678 57.295 58.200 -0.379 0.000 1.097 103 S CB 0.446 63.568 63.200 -0.130 0.000 1.003 103 S HN 0.748 nan 8.310 nan 0.000 0.477 104 Q N 3.887 123.334 119.800 -0.588 0.000 2.837 104 Q HA 0.178 4.509 4.340 -0.015 0.000 0.235 104 Q C 1.186 177.048 176.000 -0.230 0.000 1.348 104 Q CA -0.244 55.296 55.803 -0.438 0.000 0.990 104 Q CB 0.211 28.714 28.738 -0.391 0.000 1.570 104 Q HN 0.694 nan 8.270 nan 0.000 0.575 105 R N 0.330 120.720 120.500 -0.182 0.000 2.359 105 R HA 0.292 4.623 4.340 -0.015 0.000 0.231 105 R C 0.482 176.758 176.300 -0.040 0.000 0.913 105 R CA 0.300 56.359 56.100 -0.068 0.000 1.075 105 R CB 0.203 30.473 30.300 -0.050 0.000 1.087 105 R HN 0.395 nan 8.270 nan 0.000 0.515 106 G N 0.576 109.232 108.800 -0.240 0.000 2.758 106 G HA2 -0.174 3.777 3.960 -0.015 0.000 0.686 106 G HA3 -0.174 3.777 3.960 -0.015 0.000 0.686 106 G C -1.033 173.662 174.900 -0.341 0.000 1.389 106 G CA -0.295 44.446 45.100 -0.598 0.000 0.845 106 G HN 0.294 nan 8.290 nan 0.000 0.572 107 V N 1.353 121.005 119.914 -0.436 0.000 2.686 107 V HA 0.769 4.880 4.120 -0.015 0.000 0.306 107 V C -0.242 175.969 176.094 0.195 0.000 1.065 107 V CA -0.934 61.350 62.300 -0.027 0.000 0.894 107 V CB 1.662 33.456 31.823 -0.049 0.000 1.004 107 V HN 0.930 nan 8.190 nan 0.000 0.424 108 L N 6.393 127.828 121.223 0.354 0.000 2.307 108 L HA 0.633 4.964 4.340 -0.015 0.000 0.284 108 L C -0.043 176.973 176.870 0.244 0.000 1.023 108 L CA -0.402 54.660 54.840 0.370 0.000 0.810 108 L CB 1.731 43.989 42.059 0.333 0.000 1.231 108 L HN 0.585 nan 8.230 nan 0.000 0.423 109 N N 5.201 124.028 118.700 0.211 0.000 2.626 109 N HA 0.367 5.098 4.740 -0.015 0.000 0.242 109 N C -0.679 174.945 175.510 0.191 0.000 1.005 109 N CA -0.428 52.735 53.050 0.189 0.000 0.905 109 N CB 1.646 40.224 38.487 0.150 0.000 1.128 109 N HN 0.421 nan 8.380 nan 0.000 0.512 110 L N 1.247 122.579 121.223 0.183 0.000 2.483 110 L HA 0.296 4.627 4.340 -0.015 0.000 0.276 110 L C 0.839 177.793 176.870 0.141 0.000 1.213 110 L CA -0.087 54.817 54.840 0.106 0.000 0.843 110 L CB 0.275 42.393 42.059 0.100 0.000 1.107 110 L HN 0.332 nan 8.230 nan 0.000 0.487 111 A N 1.378 124.213 122.820 0.025 0.000 2.343 111 A HA 0.575 4.886 4.320 -0.015 0.000 0.316 111 A C -0.467 177.037 177.584 -0.134 0.000 1.104 111 A CA -0.519 51.575 52.037 0.096 0.000 0.768 111 A CB 0.504 19.672 19.000 0.281 0.000 1.213 111 A HN 0.870 nan 8.150 nan 0.000 0.456 112 H N 0.532 119.598 119.070 -0.006 0.000 3.058 112 H HA 0.235 4.782 4.556 -0.015 0.000 0.266 112 H C 0.622 175.849 175.328 -0.170 0.000 1.135 112 H CA 0.935 56.955 56.048 -0.046 0.000 1.174 112 H CB 0.976 30.742 29.762 0.006 0.000 1.581 112 H HN 0.730 nan 8.280 nan 0.000 0.553 113 T N -2.901 111.577 114.554 -0.127 0.000 2.864 113 T HA 0.325 4.666 4.350 -0.015 0.000 0.289 113 T C 1.060 175.713 174.700 -0.079 0.000 1.082 113 T CA -0.890 61.110 62.100 -0.166 0.000 1.009 113 T CB 1.189 69.852 68.868 -0.341 0.000 1.234 113 T HN -0.006 nan 8.240 nan 0.000 0.526 114 L N 0.470 121.654 121.223 -0.064 0.000 2.093 114 L HA 0.117 4.448 4.340 -0.015 0.000 0.208 114 L C 2.963 179.789 176.870 -0.072 0.000 1.085 114 L CA 1.717 56.528 54.840 -0.050 0.000 0.755 114 L CB -1.052 40.985 42.059 -0.037 0.000 0.904 114 L HN 0.996 nan 8.230 nan 0.000 0.435 115 G N -0.251 108.501 108.800 -0.079 0.000 2.418 115 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.217 115 G HA3 -0.254 3.697 3.960 -0.015 0.000 0.217 115 G C 1.126 175.980 174.900 -0.077 0.000 1.158 115 G CA 0.803 45.858 45.100 -0.074 0.000 0.771 115 G HN 0.281 nan 8.290 nan 0.000 0.545 116 D N 0.212 120.566 120.400 -0.077 0.000 2.117 116 D HA -0.095 4.537 4.640 -0.015 0.000 0.197 116 D C 2.786 179.046 176.300 -0.068 0.000 0.987 116 D CA 0.733 54.710 54.000 -0.038 0.000 0.829 116 D CB -0.440 40.360 40.800 -0.001 0.000 0.961 116 D HN 0.199 nan 8.370 nan 0.000 0.460 117 V N 0.989 120.841 119.914 -0.102 0.000 2.295 117 V HA -0.248 3.863 4.120 -0.015 0.000 0.246 117 V C 2.490 178.354 176.094 -0.382 0.000 1.049 117 V CA 1.642 63.775 62.300 -0.278 0.000 1.024 117 V CB -0.377 31.339 31.823 -0.179 0.000 0.648 117 V HN 0.149 nan 8.190 nan 0.000 0.447 118 R N -0.071 120.292 120.500 -0.229 0.000 2.083 118 R HA -0.190 4.141 4.340 -0.015 0.000 0.237 118 R C 2.339 178.531 176.300 -0.180 0.000 1.137 118 R CA 1.911 57.891 56.100 -0.201 0.000 0.951 118 R CB -0.389 29.835 30.300 -0.126 0.000 0.851 118 R HN 0.644 nan 8.270 nan 0.000 0.434 119 E N 0.149 120.273 120.200 -0.127 0.000 2.077 119 E HA -0.150 4.191 4.350 -0.015 0.000 0.193 119 E C 2.116 178.660 176.600 -0.093 0.000 0.989 119 E CA 1.406 57.758 56.400 -0.080 0.000 0.800 119 E CB -0.022 29.659 29.700 -0.032 0.000 0.746 119 E HN 0.205 nan 8.360 nan 0.000 0.452 120 S N 0.577 116.193 115.700 -0.139 0.000 2.348 120 S HA -0.129 4.332 4.470 -0.015 0.000 0.221 120 S C 2.271 176.759 174.600 -0.187 0.000 1.033 120 S CA 1.009 59.141 58.200 -0.114 0.000 1.010 120 S CB -0.221 62.917 63.200 -0.104 0.000 0.891 120 S HN 0.058 nan 8.310 nan 0.000 0.442 121 V N 2.225 121.891 119.914 -0.414 0.000 2.343 121 V HA -0.193 3.918 4.120 -0.015 0.000 0.247 121 V C 2.523 178.517 176.094 -0.168 0.000 1.051 121 V CA 1.922 64.008 62.300 -0.358 0.000 1.036 121 V CB -0.694 30.845 31.823 -0.472 0.000 0.654 121 V HN 0.400 nan 8.190 nan 0.000 0.451 122 R N 0.102 120.512 120.500 -0.149 0.000 2.083 122 R HA -0.232 4.099 4.340 -0.015 0.000 0.237 122 R C 2.519 178.785 176.300 -0.056 0.000 1.137 122 R CA 2.201 58.245 56.100 -0.095 0.000 0.951 122 R CB -0.291 29.956 30.300 -0.088 0.000 0.851 122 R HN 0.421 nan 8.270 nan 0.000 0.434 123 R N -0.092 120.385 120.500 -0.037 0.000 2.066 123 R HA -0.077 4.254 4.340 -0.015 0.000 0.232 123 R C 2.220 178.536 176.300 0.027 0.000 1.131 123 R CA 1.508 57.611 56.100 0.005 0.000 0.955 123 R CB -0.181 30.130 30.300 0.018 0.000 0.851 123 R HN 0.136 nan 8.270 nan 0.000 0.432 124 V N 1.580 121.516 119.914 0.037 0.000 2.332 124 V HA -0.239 3.872 4.120 -0.015 0.000 0.248 124 V C 2.213 178.338 176.094 0.052 0.000 1.055 124 V CA 1.876 64.221 62.300 0.074 0.000 1.038 124 V CB -0.397 31.504 31.823 0.130 0.000 0.651 124 V HN 0.373 nan 8.190 nan 0.000 0.450 125 E N 0.196 120.407 120.200 0.018 0.000 2.072 125 E HA -0.152 4.189 4.350 -0.015 0.000 0.191 125 E C 2.340 178.946 176.600 0.011 0.000 0.985 125 E CA 1.482 57.889 56.400 0.010 0.000 0.801 125 E CB -0.578 29.111 29.700 -0.017 0.000 0.750 125 E HN 0.585 nan 8.360 nan 0.000 0.452 126 A N 1.819 124.641 122.820 0.004 0.000 1.930 126 A HA -0.188 4.124 4.320 -0.015 0.000 0.217 126 A C 1.962 179.569 177.584 0.038 0.000 1.175 126 A CA 1.453 53.495 52.037 0.007 0.000 0.627 126 A CB -0.448 18.548 19.000 -0.007 0.000 0.815 126 A HN 0.138 nan 8.150 nan 0.000 0.443 127 N N 0.269 119.001 118.700 0.054 0.000 2.069 127 N HA -0.144 4.588 4.740 -0.015 0.000 0.191 127 N C 1.590 177.138 175.510 0.062 0.000 1.031 127 N CA 1.654 54.748 53.050 0.072 0.000 0.852 127 N CB -0.391 38.142 38.487 0.077 0.000 1.018 127 N HN 0.558 nan 8.380 nan 0.000 0.423 128 K N 0.455 120.888 120.400 0.054 0.000 2.103 128 K HA -0.035 4.276 4.320 -0.015 0.000 0.207 128 K C 1.589 178.214 176.600 0.041 0.000 1.048 128 K CA 0.798 57.115 56.287 0.050 0.000 0.930 128 K CB -0.150 32.379 32.500 0.048 0.000 0.716 128 K HN 0.190 nan 8.250 nan 0.000 0.444 129 L N 0.390 121.634 121.223 0.035 0.000 2.591 129 L HA 0.001 4.332 4.340 -0.015 0.000 0.228 129 L C 0.230 177.121 176.870 0.035 0.000 1.133 129 L CA 0.378 55.235 54.840 0.028 0.000 0.880 129 L CB -0.056 42.012 42.059 0.015 0.000 1.033 129 L HN 0.141 nan 8.230 nan 0.000 0.450 130 N N -0.454 118.275 118.700 0.048 0.000 2.299 130 N HA 0.216 4.948 4.740 -0.015 0.000 0.246 130 N C 0.918 176.468 175.510 0.066 0.000 1.254 130 N CA 0.473 53.559 53.050 0.060 0.000 0.879 130 N CB 1.312 39.846 38.487 0.079 0.000 1.214 130 N HN 0.134 nan 8.380 nan 0.000 0.510 131 G N -0.144 108.689 108.800 0.056 0.000 2.148 131 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.254 131 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.254 131 G C -0.208 174.729 174.900 0.063 0.000 0.981 131 G CA 0.283 45.416 45.100 0.055 0.000 0.670 131 G HN 0.197 nan 8.290 nan 0.000 0.528 132 V N 2.368 122.323 119.914 0.070 0.000 2.398 132 V HA 0.435 4.546 4.120 -0.015 0.000 0.286 132 V C 0.115 176.242 176.094 0.055 0.000 1.026 132 V CA -0.683 61.660 62.300 0.071 0.000 0.868 132 V CB 1.781 33.661 31.823 0.094 0.000 0.982 132 V HN 0.456 nan 8.190 nan 0.000 0.443 133 D N 4.208 124.631 120.400 0.038 0.000 2.358 133 D HA 0.446 5.077 4.640 -0.015 0.000 0.258 133 D C -0.155 176.155 176.300 0.016 0.000 1.223 133 D CA 0.027 54.043 54.000 0.026 0.000 0.886 133 D CB 1.604 42.407 40.800 0.006 0.000 1.120 133 D HN 0.640 nan 8.370 nan 0.000 0.482 134 A N 2.923 125.775 122.820 0.053 0.000 2.539 134 A HA 0.669 4.980 4.320 -0.015 0.000 0.296 134 A C -0.916 176.753 177.584 0.142 0.000 1.073 134 A CA -0.891 51.195 52.037 0.081 0.000 0.700 134 A CB 1.857 20.909 19.000 0.087 0.000 1.296 134 A HN 0.563 nan 8.150 nan 0.000 0.405 135 E N 0.580 120.908 120.200 0.213 0.000 2.366 135 E HA 0.258 4.599 4.350 -0.015 0.000 0.278 135 E C -1.673 175.118 176.600 0.318 0.000 0.923 135 E CA -0.502 56.052 56.400 0.256 0.000 0.761 135 E CB 2.243 32.114 29.700 0.285 0.000 1.231 135 E HN 0.713 nan 8.360 nan 0.000 0.443 136 W N 5.935 127.289 121.300 0.090 0.000 2.349 136 W HA 0.495 5.145 4.660 -0.015 0.000 0.309 136 W C -1.780 174.762 176.519 0.038 0.000 1.083 136 W CA -0.579 56.802 57.345 0.061 0.000 1.224 136 W CB 0.599 30.079 29.460 0.033 0.000 1.256 136 W HN 0.434 nan 8.180 nan 0.000 0.461 137 L N 5.972 126.733 121.223 -0.770 0.000 2.334 137 L HA 0.265 4.596 4.340 -0.015 0.000 0.276 137 L C 0.242 176.493 176.870 -1.031 0.000 1.014 137 L CA -0.915 53.496 54.840 -0.714 0.000 0.815 137 L CB 1.603 43.388 42.059 -0.458 0.000 1.268 137 L HN 0.472 nan 8.230 nan 0.000 0.428 138 D N 1.399 121.429 120.400 -0.618 0.000 2.423 138 D HA 0.287 4.918 4.640 -0.015 0.000 0.255 138 D C -2.156 173.936 176.300 -0.347 0.000 1.174 138 D CA -1.902 51.829 54.000 -0.448 0.000 1.008 138 D CB 0.395 41.061 40.800 -0.223 0.000 1.101 138 D HN 0.114 nan 8.370 nan 0.000 0.516 139 P HA -0.225 nan 4.420 nan 0.000 0.216 139 P C 1.404 178.594 177.300 -0.183 0.000 1.157 139 P CA 2.459 65.440 63.100 -0.198 0.000 0.880 139 P CB -0.101 31.517 31.700 -0.137 0.000 0.791 140 S N -1.022 114.583 115.700 -0.159 0.000 2.399 140 S HA -0.224 4.237 4.470 -0.015 0.000 0.231 140 S C 1.984 176.482 174.600 -0.171 0.000 1.022 140 S CA 1.079 59.194 58.200 -0.141 0.000 0.983 140 S CB -1.239 61.894 63.200 -0.112 0.000 0.803 140 S HN 0.247 nan 8.310 nan 0.000 0.480 141 Q N 0.494 120.166 119.800 -0.212 0.000 2.172 141 Q HA 0.067 4.398 4.340 -0.015 0.000 0.200 141 Q C 2.311 178.131 176.000 -0.300 0.000 0.964 141 Q CA 1.190 56.841 55.803 -0.253 0.000 0.855 141 Q CB -0.340 28.229 28.738 -0.281 0.000 0.918 141 Q HN 0.490 nan 8.270 nan 0.000 0.444 142 V N 1.151 120.892 119.914 -0.289 0.000 2.343 142 V HA -0.256 3.855 4.120 -0.015 0.000 0.247 142 V C 2.189 178.154 176.094 -0.215 0.000 1.051 142 V CA 1.806 63.945 62.300 -0.269 0.000 1.036 142 V CB -0.384 31.297 31.823 -0.237 0.000 0.654 142 V HN 0.211 nan 8.190 nan 0.000 0.451 143 K N 0.672 120.961 120.400 -0.185 0.000 2.097 143 K HA -0.178 4.133 4.320 -0.015 0.000 0.206 143 K C 2.006 178.523 176.600 -0.139 0.000 1.049 143 K CA 1.626 57.827 56.287 -0.144 0.000 0.933 143 K CB -0.284 32.140 32.500 -0.127 0.000 0.717 143 K HN 0.600 nan 8.250 nan 0.000 0.442 144 E N -0.480 119.619 120.200 -0.168 0.000 2.077 144 E HA -0.167 4.174 4.350 -0.015 0.000 0.193 144 E C 1.956 178.442 176.600 -0.190 0.000 0.989 144 E CA 1.135 57.438 56.400 -0.162 0.000 0.800 144 E CB -0.214 29.379 29.700 -0.178 0.000 0.746 144 E HN 0.425 nan 8.360 nan 0.000 0.452 145 A N 0.292 122.936 122.820 -0.294 0.000 1.969 145 A HA -0.101 4.210 4.320 -0.015 0.000 0.218 145 A C 1.496 178.986 177.584 -0.156 0.000 1.169 145 A CA 0.758 52.565 52.037 -0.383 0.000 0.635 145 A CB -0.014 18.528 19.000 -0.763 0.000 0.810 145 A HN 0.365 nan 8.150 nan 0.000 0.445 146 C N -0.692 118.558 119.300 -0.083 0.000 3.233 146 C HA 0.529 4.980 4.460 -0.015 0.000 0.299 146 C C -2.101 172.891 174.990 0.004 0.000 1.060 146 C CA -1.340 57.706 59.018 0.047 0.000 1.382 146 C CB 0.289 28.124 27.740 0.158 0.000 1.828 146 C HN 0.285 nan 8.230 nan 0.000 0.530 147 P HA -0.164 nan 4.420 nan 0.000 0.217 147 P C 1.318 178.595 177.300 -0.038 0.000 1.148 147 P CA 1.649 64.730 63.100 -0.032 0.000 0.834 147 P CB -0.059 31.630 31.700 -0.020 0.000 0.783 148 I N -5.236 115.327 120.570 -0.012 0.000 3.291 148 I HA 0.058 4.219 4.170 -0.015 0.000 0.279 148 I C 0.900 176.964 176.117 -0.088 0.000 1.294 148 I CA 0.286 61.558 61.300 -0.045 0.000 1.428 148 I CB -0.529 37.435 38.000 -0.061 0.000 1.070 148 I HN -0.213 nan 8.210 nan 0.000 0.478 149 I N 2.836 123.338 120.570 -0.114 0.000 2.634 149 I HA -0.027 4.134 4.170 -0.015 0.000 0.284 149 I C 0.313 176.269 176.117 -0.269 0.000 1.124 149 I CA 0.079 61.184 61.300 -0.325 0.000 1.417 149 I CB 0.324 38.158 38.000 -0.276 0.000 1.396 149 I HN 0.206 nan 8.210 nan 0.000 0.571 150 N N 4.366 122.872 118.700 -0.323 0.000 2.521 150 N HA 0.054 4.785 4.740 -0.015 0.000 0.236 150 N C 0.549 175.958 175.510 -0.169 0.000 1.067 150 N CA -0.312 52.613 53.050 -0.208 0.000 0.939 150 N CB 0.485 38.858 38.487 -0.189 0.000 1.201 150 N HN 0.612 nan 8.380 nan 0.000 0.511 151 T N -0.737 113.731 114.554 -0.144 0.000 3.188 151 T HA 0.098 4.439 4.350 -0.015 0.000 0.250 151 T C 0.928 175.572 174.700 -0.094 0.000 1.077 151 T CA -0.426 61.598 62.100 -0.127 0.000 0.967 151 T CB -0.449 68.338 68.868 -0.136 0.000 1.006 151 T HN 0.360 nan 8.240 nan 0.000 0.552 152 S N 1.685 117.336 115.700 -0.083 0.000 2.661 152 S HA 0.221 4.682 4.470 -0.015 0.000 0.265 152 S C 0.368 174.941 174.600 -0.045 0.000 1.225 152 S CA -0.323 57.840 58.200 -0.062 0.000 0.986 152 S CB 0.673 63.837 63.200 -0.060 0.000 1.008 152 S HN 0.326 nan 8.310 nan 0.000 0.565 153 D N -0.583 119.796 120.400 -0.036 0.000 2.325 153 D HA 0.075 4.706 4.640 -0.015 0.000 0.225 153 D C 0.546 176.829 176.300 -0.028 0.000 1.096 153 D CA 0.033 54.019 54.000 -0.024 0.000 0.844 153 D CB -0.280 40.507 40.800 -0.021 0.000 0.925 153 D HN 0.687 nan 8.370 nan 0.000 0.513 154 D N 1.041 121.420 120.400 -0.036 0.000 2.328 154 D HA -0.039 4.592 4.640 -0.015 0.000 0.226 154 D C 0.755 177.029 176.300 -0.044 0.000 1.066 154 D CA -0.361 53.615 54.000 -0.040 0.000 0.861 154 D CB -0.369 40.406 40.800 -0.042 0.000 0.912 154 D HN 0.490 nan 8.370 nan 0.000 0.521 155 I N -4.154 116.394 120.570 -0.037 0.000 2.822 155 I HA 0.536 4.697 4.170 -0.015 0.000 0.312 155 I C 1.478 177.554 176.117 -0.067 0.000 1.011 155 I CA -1.353 59.923 61.300 -0.040 0.000 1.105 155 I CB 1.691 39.687 38.000 -0.007 0.000 1.291 155 I HN -0.347 nan 8.210 nan 0.000 0.474 156 R N 2.049 122.469 120.500 -0.133 0.000 2.103 156 R HA -0.089 4.242 4.340 -0.015 0.000 0.242 156 R C -0.459 175.578 176.300 -0.437 0.000 1.142 156 R CA 1.824 57.720 56.100 -0.340 0.000 0.960 156 R CB -0.375 29.636 30.300 -0.481 0.000 0.858 156 R HN 0.719 nan 8.270 nan 0.000 0.439 157 Y N -0.343 120.008 120.300 0.085 0.000 2.681 157 Y HA 0.416 4.957 4.550 -0.015 0.000 0.347 157 Y C -2.267 173.760 175.900 0.212 0.000 1.029 157 Y CA -3.587 54.603 58.100 0.151 0.000 1.279 157 Y CB 1.168 39.770 38.460 0.237 0.000 1.096 157 Y HN 0.025 nan 8.280 nan 0.000 0.580 158 P HA -0.056 nan 4.420 nan 0.000 0.266 158 P C 0.381 177.727 177.300 0.078 0.000 1.193 158 P CA 0.202 63.375 63.100 0.122 0.000 0.770 158 P CB 0.906 32.635 31.700 0.049 0.000 0.836 162 A N -1.170 121.228 122.820 -0.704 0.000 2.583 162 A HA 0.874 5.185 4.320 -0.015 0.000 0.292 162 A C -0.121 177.493 177.584 0.050 0.000 1.045 162 A CA 0.469 52.444 52.037 -0.104 0.000 0.672 162 A CB 0.759 19.728 19.000 -0.052 0.000 1.283 162 A HN 2.228 nan 8.150 nan 0.000 0.419 163 T N -1.176 113.569 114.554 0.319 0.000 2.899 163 T HA 0.656 4.997 4.350 -0.015 0.000 0.284 163 T C -0.249 174.651 174.700 0.333 0.000 1.004 163 T CA -0.431 61.883 62.100 0.357 0.000 1.043 163 T CB 1.304 70.344 68.868 0.288 0.000 1.013 163 T HN 1.423 nan 8.240 nan 0.000 0.518 164 W N 2.538 123.882 121.300 0.073 0.000 3.042 164 W HA 0.409 5.060 4.660 -0.015 0.000 0.337 164 W C -1.925 174.621 176.519 0.046 0.000 1.086 164 W CA -0.791 56.577 57.345 0.038 0.000 1.236 164 W CB 1.726 31.187 29.460 0.001 0.000 1.381 164 W HN 0.918 nan 8.180 nan 0.000 0.472 165 Q N 7.949 127.418 119.800 -0.552 0.000 2.363 165 Q HA 0.285 4.616 4.340 -0.015 0.000 0.265 165 Q C -2.039 173.398 176.000 -0.939 0.000 1.032 165 Q CA -1.702 53.777 55.803 -0.540 0.000 0.746 165 Q CB 2.559 31.145 28.738 -0.254 0.000 1.237 165 Q HN 0.122 nan 8.270 nan 0.000 0.475 166 P HA -0.164 nan 4.420 nan 0.000 0.216 166 P C 0.385 177.461 177.300 -0.373 0.000 1.153 166 P CA 1.332 64.058 63.100 -0.623 0.000 0.858 166 P CB 0.232 31.821 31.700 -0.185 0.000 0.789 167 R N -0.993 119.360 120.500 -0.245 0.000 2.307 167 R HA 0.199 4.530 4.340 -0.015 0.000 0.199 167 R C 1.093 177.306 176.300 -0.145 0.000 1.000 167 R CA -0.053 55.965 56.100 -0.136 0.000 1.023 167 R CB -0.359 29.920 30.300 -0.035 0.000 0.908 167 R HN 0.178 nan 8.270 nan 0.000 0.473 168 A N 0.295 122.983 122.820 -0.220 0.000 2.310 168 A HA 0.594 4.905 4.320 -0.015 0.000 0.260 168 A C 0.665 178.123 177.584 -0.210 0.000 1.112 168 A CA 0.468 52.400 52.037 -0.176 0.000 0.804 168 A CB 0.330 19.219 19.000 -0.186 0.000 1.081 168 A HN 0.349 nan 8.150 nan 0.000 0.499 169 G N -1.514 107.186 108.800 -0.168 0.000 2.452 169 G HA2 0.484 4.435 3.960 -0.015 0.000 0.224 169 G HA3 0.484 4.435 3.960 -0.015 0.000 0.224 169 G C -0.756 174.071 174.900 -0.122 0.000 1.208 169 G CA -0.043 44.948 45.100 -0.182 0.000 0.946 169 G HN 1.731 nan 8.290 nan 0.000 0.481 170 I N -2.746 117.751 120.570 -0.122 0.000 3.264 170 I HA 0.974 5.136 4.170 -0.015 0.000 0.315 170 I C -0.479 175.666 176.117 0.046 0.000 1.154 170 I CA -1.248 60.033 61.300 -0.032 0.000 0.962 170 I CB 2.047 40.024 38.000 -0.038 0.000 1.265 170 I HN 1.685 nan 8.210 nan 0.000 0.463 171 A N 1.933 124.826 122.820 0.121 0.000 2.594 171 A HA 0.627 4.938 4.320 -0.015 0.000 0.296 171 A C -1.511 176.142 177.584 0.115 0.000 1.061 171 A CA -0.710 51.474 52.037 0.244 0.000 0.689 171 A CB 1.674 20.866 19.000 0.321 0.000 1.280 171 A HN 0.665 nan 8.150 nan 0.000 0.406 172 K N 1.562 121.989 120.400 0.044 0.000 2.315 172 K HA 0.298 4.609 4.320 -0.015 0.000 0.291 172 K C 1.179 177.658 176.600 -0.202 0.000 1.074 172 K CA 0.258 56.376 56.287 -0.282 0.000 0.936 172 K CB -0.159 32.014 32.500 -0.545 0.000 1.049 172 K HN 0.838 nan 8.250 nan 0.000 0.471 173 H N 1.928 120.873 119.070 -0.207 0.000 2.289 173 H HA -0.190 4.358 4.556 -0.013 0.000 0.294 173 H C 0.608 175.801 175.328 -0.226 0.000 1.095 173 H CA 2.171 58.138 56.048 -0.135 0.000 1.256 173 H CB -0.415 29.106 29.762 -0.403 0.000 1.359 173 H HN 0.678 nan 8.280 nan 0.000 0.487 174 D N 0.639 121.060 120.400 0.035 0.000 2.116 174 D HA -0.187 4.444 4.640 -0.015 0.000 0.193 174 D C 2.179 177.865 176.300 -1.023 0.000 0.998 174 D CA 1.866 55.511 54.000 -0.592 0.000 0.836 174 D CB -0.729 39.659 40.800 -0.687 0.000 0.951 174 D HN 0.716 nan 8.370 nan 0.000 0.449 175 H N 0.016 118.664 119.070 -0.704 0.000 2.387 175 H HA -0.051 4.496 4.556 -0.015 0.000 0.299 175 H C 2.324 177.375 175.328 -0.462 0.000 1.090 175 H CA 0.486 56.262 56.048 -0.454 0.000 1.332 175 H CB 0.177 29.970 29.762 0.051 0.000 1.386 175 H HN -0.022 nan 8.280 nan 0.000 0.516 176 V N 1.159 120.947 119.914 -0.211 0.000 2.343 176 V HA -0.269 3.842 4.120 -0.015 0.000 0.247 176 V C 2.728 178.700 176.094 -0.204 0.000 1.051 176 V CA 1.589 63.652 62.300 -0.395 0.000 1.036 176 V CB -0.816 30.883 31.823 -0.206 0.000 0.654 176 V HN 0.534 nan 8.190 nan 0.000 0.451 177 A N -0.493 122.256 122.820 -0.118 0.000 1.877 177 A HA -0.208 4.103 4.320 -0.015 0.000 0.216 177 A C 1.935 179.616 177.584 0.161 0.000 1.186 177 A CA 1.861 53.907 52.037 0.016 0.000 0.620 177 A CB -0.699 18.274 19.000 -0.046 0.000 0.822 177 A HN 0.665 nan 8.150 nan 0.000 0.443 178 W N -0.337 120.994 121.300 0.052 0.000 2.425 178 W HA 0.108 4.758 4.660 -0.017 0.000 0.277 178 W C 2.625 179.147 176.519 0.005 0.000 1.231 178 W CA 0.281 57.708 57.345 0.136 0.000 1.248 178 W CB -1.308 28.257 29.460 0.174 0.000 1.117 178 W HN 0.461 nan 8.180 nan 0.000 0.568 179 A N -0.028 122.703 122.820 -0.149 0.000 1.873 179 A HA -0.132 4.179 4.320 -0.015 0.000 0.215 179 A C 1.882 179.385 177.584 -0.135 0.000 1.186 179 A CA 1.294 53.187 52.037 -0.240 0.000 0.616 179 A CB -1.224 17.488 19.000 -0.479 0.000 0.823 179 A HN 0.116 nan 8.150 nan 0.000 0.442 180 F N 0.249 120.100 119.950 -0.165 0.000 2.102 180 F HA -0.072 4.447 4.527 -0.014 0.000 0.298 180 F C 2.850 178.619 175.800 -0.051 0.000 1.105 180 F CA 0.974 58.843 58.000 -0.219 0.000 1.239 180 F CB -0.752 38.097 39.000 -0.252 0.000 0.991 180 F HN 0.255 nan 8.300 nan 0.000 0.474 181 A N 0.083 123.035 122.820 0.220 0.000 1.883 181 A HA -0.253 4.058 4.320 -0.015 0.000 0.217 181 A C 2.426 180.144 177.584 0.224 0.000 1.186 181 A CA 1.960 54.095 52.037 0.163 0.000 0.624 181 A CB -0.870 18.206 19.000 0.128 0.000 0.822 181 A HN 0.308 nan 8.150 nan 0.000 0.444 182 R N -0.576 120.091 120.500 0.279 0.000 2.083 182 R HA -0.171 4.160 4.340 -0.015 0.000 0.237 182 R C 1.903 178.323 176.300 0.200 0.000 1.137 182 R CA 1.796 58.037 56.100 0.235 0.000 0.951 182 R CB -0.246 30.209 30.300 0.258 0.000 0.851 182 R HN 0.304 nan 8.270 nan 0.000 0.434 183 K N 0.227 120.733 120.400 0.178 0.000 2.057 183 K HA -0.039 4.272 4.320 -0.015 0.000 0.206 183 K C 2.020 178.759 176.600 0.232 0.000 1.050 183 K CA 1.299 57.702 56.287 0.194 0.000 0.935 183 K CB -0.433 32.163 32.500 0.159 0.000 0.715 183 K HN 0.270 nan 8.250 nan 0.000 0.439 184 A N 2.286 125.249 122.820 0.238 0.000 1.877 184 A HA -0.211 4.100 4.320 -0.015 0.000 0.216 184 A C 2.115 179.787 177.584 0.146 0.000 1.186 184 A CA 1.816 53.969 52.037 0.193 0.000 0.620 184 A CB -0.666 18.427 19.000 0.156 0.000 0.822 184 A HN 0.423 nan 8.150 nan 0.000 0.443 185 N N 0.332 119.126 118.700 0.156 0.000 2.120 185 N HA -0.160 4.571 4.740 -0.015 0.000 0.188 185 N C 0.997 176.622 175.510 0.190 0.000 1.024 185 N CA 1.217 54.370 53.050 0.171 0.000 0.852 185 N CB -0.177 38.439 38.487 0.215 0.000 1.003 185 N HN 0.717 nan 8.380 nan 0.000 0.424 189 V N 2.174 122.147 119.914 0.099 0.000 2.637 189 V HA 0.314 4.425 4.120 -0.015 0.000 0.296 189 V C -0.386 175.754 176.094 0.077 0.000 1.046 189 V CA -0.183 62.163 62.300 0.077 0.000 1.066 189 V CB 1.359 33.208 31.823 0.044 0.000 0.968 189 V HN 0.132 nan 8.190 nan 0.000 0.483 190 D N 4.102 124.538 120.400 0.060 0.000 2.280 190 D HA 0.449 5.080 4.640 -0.015 0.000 0.243 190 D C -0.186 176.078 176.300 -0.060 0.000 1.129 190 D CA 0.005 54.036 54.000 0.052 0.000 0.848 190 D CB 1.344 42.229 40.800 0.141 0.000 1.107 190 D HN 0.364 nan 8.370 nan 0.000 0.471 191 I N 3.948 124.479 120.570 -0.064 0.000 2.307 191 I HA 0.215 4.376 4.170 -0.015 0.000 0.289 191 I C -0.258 175.781 176.117 -0.130 0.000 1.021 191 I CA -0.610 60.589 61.300 -0.169 0.000 1.224 191 I CB 0.948 38.750 38.000 -0.331 0.000 1.376 191 I HN 0.076 nan 8.210 nan 0.000 0.470 192 I N 6.647 127.142 120.570 -0.126 0.000 2.354 192 I HA 0.358 4.519 4.170 -0.015 0.000 0.286 192 I C 0.136 176.201 176.117 -0.085 0.000 1.007 192 I CA -0.429 60.826 61.300 -0.075 0.000 1.167 192 I CB 0.844 38.806 38.000 -0.063 0.000 1.320 192 I HN 0.625 nan 8.210 nan 0.000 0.458 193 Q N 4.002 123.771 119.800 -0.052 0.000 2.169 193 Q HA 0.399 4.730 4.340 -0.015 0.000 0.234 193 Q C 0.005 176.002 176.000 -0.006 0.000 0.980 193 Q CA -0.715 55.067 55.803 -0.035 0.000 0.941 193 Q CB 0.945 29.688 28.738 0.007 0.000 1.199 193 Q HN 0.554 nan 8.270 nan 0.000 0.496 194 N N -1.093 117.609 118.700 0.004 0.000 2.721 194 N HA -0.202 4.529 4.740 -0.015 0.000 0.249 194 N C -1.324 174.177 175.510 -0.016 0.000 1.072 194 N CA 0.282 53.337 53.050 0.009 0.000 0.710 194 N CB -1.155 37.352 38.487 0.032 0.000 0.993 194 N HN 0.390 nan 8.380 nan 0.000 0.547 195 C N 1.185 120.460 119.300 -0.042 0.000 2.437 195 C HA 0.328 4.779 4.460 -0.015 0.000 0.307 195 C C 0.096 175.036 174.990 -0.083 0.000 1.093 195 C CA -0.812 58.172 59.018 -0.057 0.000 1.463 195 C CB 0.116 27.820 27.740 -0.062 0.000 1.926 195 C HN 0.362 nan 8.230 nan 0.000 0.420 196 E N 4.164 124.314 120.200 -0.082 0.000 2.167 196 E HA 0.443 4.784 4.350 -0.015 0.000 0.284 196 E C -0.710 175.815 176.600 -0.125 0.000 1.016 196 E CA -0.332 56.006 56.400 -0.103 0.000 0.817 196 E CB 1.222 30.869 29.700 -0.088 0.000 1.080 196 E HN 0.591 nan 8.360 nan 0.000 0.397 197 V N 5.023 124.843 119.914 -0.157 0.000 2.470 197 V HA 0.027 4.138 4.120 -0.015 0.000 0.276 197 V C 1.201 177.164 176.094 -0.219 0.000 1.040 197 V CA 0.733 62.894 62.300 -0.232 0.000 1.008 197 V CB 0.877 32.517 31.823 -0.305 0.000 0.990 197 V HN 0.939 nan 8.190 nan 0.000 0.477 198 T N 0.703 115.128 114.554 -0.214 0.000 3.044 198 T HA 0.533 4.874 4.350 -0.015 0.000 0.260 198 T C 0.511 175.116 174.700 -0.159 0.000 1.019 198 T CA 0.304 62.314 62.100 -0.149 0.000 0.921 198 T CB 0.499 69.308 68.868 -0.099 0.000 1.053 198 T HN 1.043 nan 8.240 nan 0.000 0.533 199 G N 0.189 108.814 108.800 -0.292 0.000 2.368 199 G HA2 0.513 4.464 3.960 -0.015 0.000 0.293 199 G HA3 0.513 4.464 3.960 -0.015 0.000 0.293 199 G C -2.120 172.515 174.900 -0.441 0.000 1.467 199 G CA -0.981 43.984 45.100 -0.225 0.000 0.804 199 G HN 0.132 nan 8.290 nan 0.000 0.535 200 F N -0.339 119.609 119.950 -0.004 0.000 2.546 200 F HA 0.674 5.193 4.527 -0.013 0.000 0.320 200 F C 0.498 176.296 175.800 -0.004 0.000 1.076 200 F CA -0.811 57.187 58.000 -0.003 0.000 0.928 200 F CB 2.285 41.296 39.000 0.018 0.000 1.189 200 F HN 0.230 nan 8.300 nan 0.000 0.465 201 I N 2.964 123.638 120.570 0.174 0.000 2.331 201 I HA 0.377 4.538 4.170 -0.015 0.000 0.292 201 I C -0.675 175.520 176.117 0.130 0.000 0.998 201 I CA -0.529 60.837 61.300 0.110 0.000 1.267 201 I CB 1.129 39.163 38.000 0.057 0.000 1.386 201 I HN 0.517 nan 8.210 nan 0.000 0.476 202 K N 4.473 124.933 120.400 0.100 0.000 2.426 202 K HA 0.393 4.704 4.320 -0.015 0.000 0.251 202 K C -1.169 175.462 176.600 0.052 0.000 0.941 202 K CA -0.904 55.424 56.287 0.069 0.000 0.808 202 K CB 2.422 34.954 32.500 0.053 0.000 1.265 202 K HN 0.423 nan 8.250 nan 0.000 0.432 203 D N 1.848 122.268 120.400 0.034 0.000 2.446 203 D HA 0.286 4.917 4.640 -0.015 0.000 0.251 203 D C 0.481 176.786 176.300 0.008 0.000 1.137 203 D CA 0.407 54.421 54.000 0.023 0.000 0.890 203 D CB 0.896 41.709 40.800 0.022 0.000 1.071 203 D HN 0.722 nan 8.370 nan 0.000 0.528 204 G N 4.295 113.100 108.800 0.008 0.000 2.566 204 G HA2 -0.262 3.689 3.960 -0.015 0.000 0.280 204 G HA3 -0.262 3.689 3.960 -0.015 0.000 0.280 204 G C 0.064 174.958 174.900 -0.010 0.000 1.225 204 G CA -0.239 44.860 45.100 -0.002 0.000 0.966 204 G HN 0.509 nan 8.290 nan 0.000 0.560 205 E N 1.694 121.879 120.200 -0.024 0.000 2.341 205 E HA 0.364 4.705 4.350 -0.015 0.000 0.279 205 E C 0.439 176.998 176.600 -0.068 0.000 1.395 205 E CA 0.182 56.556 56.400 -0.044 0.000 1.648 205 E CB 0.350 30.021 29.700 -0.048 0.000 1.524 205 E HN 0.585 nan 8.360 nan 0.000 0.462 206 K N 0.257 120.624 120.400 -0.054 0.000 2.581 206 K HA 0.266 4.577 4.320 -0.015 0.000 0.249 206 K C -1.108 175.469 176.600 -0.039 0.000 0.966 206 K CA -0.609 55.639 56.287 -0.064 0.000 0.811 206 K CB 2.278 34.754 32.500 -0.041 0.000 1.223 206 K HN 0.029 nan 8.250 nan 0.000 0.438 207 V N 3.815 123.692 119.914 -0.062 0.000 2.686 207 V HA 0.273 4.384 4.120 -0.015 0.000 0.295 207 V C 0.585 176.705 176.094 0.044 0.000 1.055 207 V CA 1.008 63.306 62.300 -0.003 0.000 1.050 207 V CB 1.333 33.135 31.823 -0.034 0.000 0.984 207 V HN 1.045 nan 8.190 nan 0.000 0.482 208 T N 1.706 116.320 114.554 0.100 0.000 3.087 208 T HA 0.603 4.944 4.350 -0.015 0.000 0.283 208 T C 0.355 175.167 174.700 0.187 0.000 0.956 208 T CA 0.405 62.587 62.100 0.136 0.000 0.894 208 T CB 0.053 69.010 68.868 0.148 0.000 1.160 208 T HN 1.557 nan 8.240 nan 0.000 0.532 209 G N 0.865 109.749 108.800 0.139 0.000 2.327 209 G HA2 0.471 4.422 3.960 -0.015 0.000 0.291 209 G HA3 0.471 4.422 3.960 -0.015 0.000 0.291 209 G C -1.679 173.243 174.900 0.035 0.000 1.290 209 G CA -0.060 45.073 45.100 0.055 0.000 0.857 209 G HN 1.137 nan 8.290 nan 0.000 0.520 210 V N -3.181 116.679 119.914 -0.091 0.000 3.078 210 V HA 0.929 5.040 4.120 -0.015 0.000 0.311 210 V C -1.092 174.875 176.094 -0.210 0.000 1.138 210 V CA -1.400 60.783 62.300 -0.195 0.000 1.007 210 V CB 2.190 33.855 31.823 -0.263 0.000 1.045 210 V HN 0.721 nan 8.190 nan 0.000 0.432 211 K N 2.428 122.685 120.400 -0.238 0.000 2.206 211 K HA 0.757 5.068 4.320 -0.015 0.000 0.264 211 K C -0.180 176.313 176.600 -0.177 0.000 0.967 211 K CA -0.038 56.146 56.287 -0.171 0.000 0.844 211 K CB 1.904 34.323 32.500 -0.134 0.000 1.099 211 K HN 1.226 nan 8.250 nan 0.000 0.441 212 T N -2.777 111.702 114.554 -0.126 0.000 2.865 212 T HA 0.223 4.564 4.350 -0.015 0.000 0.294 212 T C 1.101 175.756 174.700 -0.074 0.000 1.119 212 T CA -0.568 61.465 62.100 -0.112 0.000 1.007 212 T CB 1.113 69.918 68.868 -0.104 0.000 1.225 212 T HN 0.479 nan 8.240 nan 0.000 0.515 213 T N -1.214 113.301 114.554 -0.065 0.000 3.098 213 T HA 0.076 4.418 4.350 -0.015 0.000 0.266 213 T C 1.195 175.877 174.700 -0.029 0.000 1.145 213 T CA 0.408 62.482 62.100 -0.043 0.000 1.092 213 T CB -0.354 68.491 68.868 -0.038 0.000 0.908 213 T HN 0.673 nan 8.240 nan 0.000 0.526 214 R N 0.742 121.223 120.500 -0.031 0.000 2.577 214 R HA 0.507 4.838 4.340 -0.015 0.000 0.344 214 R C 0.798 177.091 176.300 -0.011 0.000 1.037 214 R CA 0.066 56.157 56.100 -0.014 0.000 1.102 214 R CB 0.851 31.147 30.300 -0.008 0.000 1.313 214 R HN 0.521 nan 8.270 nan 0.000 0.561 215 G N 0.164 108.950 108.800 -0.023 0.000 2.462 215 G HA2 -0.189 3.762 3.960 -0.015 0.000 0.685 215 G HA3 -0.189 3.762 3.960 -0.015 0.000 0.685 215 G C -0.659 174.216 174.900 -0.043 0.000 1.295 215 G CA -1.101 43.986 45.100 -0.021 0.000 0.941 215 G HN -0.011 nan 8.290 nan 0.000 0.554 216 T N 0.487 115.014 114.554 -0.046 0.000 2.856 216 T HA 0.619 4.960 4.350 -0.015 0.000 0.292 216 T C 0.421 175.064 174.700 -0.096 0.000 0.980 216 T CA 0.308 62.348 62.100 -0.100 0.000 1.091 216 T CB 0.570 69.374 68.868 -0.107 0.000 0.936 216 T HN 0.611 nan 8.240 nan 0.000 0.503 217 I N 3.226 123.706 120.570 -0.149 0.000 2.512 217 I HA 0.295 4.456 4.170 -0.015 0.000 0.287 217 I C -0.060 175.986 176.117 -0.119 0.000 1.069 217 I CA -0.957 60.316 61.300 -0.045 0.000 1.056 217 I CB 1.600 39.636 38.000 0.062 0.000 1.229 217 I HN 0.537 nan 8.210 nan 0.000 0.429 218 H N 4.401 123.524 119.070 0.088 0.000 2.482 218 H HA 0.830 5.378 4.556 -0.012 0.000 0.344 218 H C -0.354 175.042 175.328 0.114 0.000 1.151 218 H CA -0.512 55.584 56.048 0.080 0.000 1.300 218 H CB 2.172 31.963 29.762 0.048 0.000 1.494 218 H HN 0.748 nan 8.280 nan 0.000 0.542 219 A N 0.319 123.275 122.820 0.227 0.000 2.594 219 A HA 0.424 4.735 4.320 -0.015 0.000 0.296 219 A C 0.924 178.591 177.584 0.138 0.000 1.056 219 A CA -0.078 52.067 52.037 0.181 0.000 0.693 219 A CB 0.650 19.755 19.000 0.175 0.000 1.278 219 A HN 0.732 nan 8.150 nan 0.000 0.408 220 G N 0.162 109.029 108.800 0.112 0.000 2.448 220 G HA2 0.226 4.177 3.960 -0.015 0.000 0.218 220 G HA3 0.226 4.177 3.960 -0.015 0.000 0.218 220 G C 0.519 175.474 174.900 0.092 0.000 1.135 220 G CA 0.952 46.103 45.100 0.085 0.000 0.784 220 G HN 0.661 nan 8.290 nan 0.000 0.543 221 K N -0.815 119.655 120.400 0.117 0.000 2.498 221 K HA 0.586 4.897 4.320 -0.015 0.000 0.254 221 K C -1.745 174.949 176.600 0.156 0.000 0.933 221 K CA -0.651 55.733 56.287 0.160 0.000 0.806 221 K CB 3.395 36.033 32.500 0.229 0.000 1.301 221 K HN -0.102 nan 8.250 nan 0.000 0.432 222 V N 1.160 121.170 119.914 0.159 0.000 2.709 222 V HA 0.755 4.866 4.120 -0.015 0.000 0.308 222 V C -1.064 175.147 176.094 0.195 0.000 1.062 222 V CA -0.843 61.551 62.300 0.157 0.000 0.901 222 V CB 1.765 33.690 31.823 0.170 0.000 1.003 222 V HN 0.927 nan 8.190 nan 0.000 0.425 223 A N 4.831 127.765 122.820 0.190 0.000 2.386 223 A HA 0.928 5.240 4.320 -0.015 0.000 0.311 223 A C -1.169 176.511 177.584 0.161 0.000 1.068 223 A CA -0.610 51.548 52.037 0.202 0.000 0.743 223 A CB 1.371 20.474 19.000 0.172 0.000 1.258 223 A HN 0.792 nan 8.150 nan 0.000 0.429 224 L N 1.801 123.126 121.223 0.170 0.000 2.265 224 L HA 0.633 4.964 4.340 -0.015 0.000 0.289 224 L C 0.516 177.476 176.870 0.149 0.000 1.033 224 L CA -0.371 54.572 54.840 0.172 0.000 0.814 224 L CB 1.768 43.951 42.059 0.207 0.000 1.203 224 L HN 0.833 nan 8.230 nan 0.000 0.423 225 A N 2.181 125.066 122.820 0.110 0.000 3.129 225 A HA 0.481 4.792 4.320 -0.015 0.000 0.282 225 A C 0.978 178.593 177.584 0.052 0.000 0.948 225 A CA -0.138 51.955 52.037 0.094 0.000 1.027 225 A CB 0.165 19.203 19.000 0.063 0.000 1.123 225 A HN 0.827 nan 8.150 nan 0.000 0.485 226 G N -0.756 108.092 108.800 0.081 0.000 3.233 226 G HA2 0.440 4.391 3.960 -0.015 0.000 0.227 226 G HA3 0.440 4.391 3.960 -0.015 0.000 0.227 226 G C 1.119 176.077 174.900 0.097 0.000 1.175 226 G CA 0.874 46.016 45.100 0.069 0.000 0.781 226 G HN 1.534 nan 8.290 nan 0.000 0.542 227 A N 0.298 123.164 122.820 0.076 0.000 5.228 227 A HA -0.282 4.029 4.320 -0.015 0.000 0.354 227 A C 2.540 180.175 177.584 0.086 0.000 1.628 227 A CA 2.585 54.663 52.037 0.067 0.000 0.701 227 A CB -1.572 17.421 19.000 -0.013 0.000 1.503 227 A HN 1.404 nan 8.150 nan 0.000 0.412 228 G N -2.581 106.265 108.800 0.077 0.000 2.485 228 G HA2 -0.138 3.813 3.960 -0.015 0.000 0.221 228 G HA3 -0.138 3.813 3.960 -0.015 0.000 0.221 228 G C 0.935 175.857 174.900 0.037 0.000 1.115 228 G CA 1.925 47.032 45.100 0.012 0.000 0.751 228 G HN 0.984 nan 8.290 nan 0.000 0.567 229 H N -0.446 118.690 119.070 0.111 0.000 2.517 229 H HA 0.339 4.880 4.556 -0.025 0.000 0.282 229 H C 2.388 177.772 175.328 0.093 0.000 1.023 229 H CA 0.277 56.418 56.048 0.156 0.000 1.169 229 H CB 0.576 30.395 29.762 0.095 0.000 1.454 229 H HN 0.215 nan 8.280 nan 0.000 0.556 230 S N -0.376 115.415 115.700 0.151 0.000 2.374 230 S HA -0.213 4.248 4.470 -0.015 0.000 0.227 230 S C 2.223 176.835 174.600 0.021 0.000 1.037 230 S CA 1.605 59.861 58.200 0.094 0.000 1.024 230 S CB -0.099 63.148 63.200 0.078 0.000 0.861 230 S HN 0.433 nan 8.310 nan 0.000 0.456 231 S N 0.902 116.607 115.700 0.008 0.000 2.368 231 S HA -0.061 4.400 4.470 -0.015 0.000 0.225 231 S C 2.033 176.602 174.600 -0.051 0.000 1.030 231 S CA 1.084 59.251 58.200 -0.054 0.000 0.999 231 S CB -0.368 62.819 63.200 -0.022 0.000 0.844 231 S HN 0.354 nan 8.310 nan 0.000 0.459 232 V N 2.154 122.078 119.914 0.017 0.000 2.343 232 V HA -0.155 3.956 4.120 -0.015 0.000 0.247 232 V C 2.168 178.289 176.094 0.046 0.000 1.051 232 V CA 1.494 63.803 62.300 0.015 0.000 1.036 232 V CB -0.760 31.087 31.823 0.040 0.000 0.654 232 V HN 0.409 nan 8.190 nan 0.000 0.451 233 L N 0.093 121.370 121.223 0.091 0.000 2.017 233 L HA -0.144 4.187 4.340 -0.015 0.000 0.208 233 L C 2.771 179.696 176.870 0.092 0.000 1.073 233 L CA 1.589 56.541 54.840 0.187 0.000 0.745 233 L CB -0.831 41.363 42.059 0.225 0.000 0.894 233 L HN 0.356 nan 8.230 nan 0.000 0.432 234 A N -0.783 121.938 122.820 -0.165 0.000 1.902 234 A HA -0.147 4.164 4.320 -0.015 0.000 0.217 234 A C 1.449 178.778 177.584 -0.426 0.000 1.181 234 A CA 0.951 52.611 52.037 -0.630 0.000 0.623 234 A CB -0.386 17.968 19.000 -1.076 0.000 0.818 234 A HN 0.365 nan 8.150 nan 0.000 0.443 238 G N -0.452 108.381 108.800 0.054 0.000 2.207 238 G HA2 0.133 4.084 3.960 -0.015 0.000 0.216 238 G HA3 0.133 4.084 3.960 -0.015 0.000 0.216 238 G C -0.125 174.871 174.900 0.160 0.000 1.053 238 G CA 0.414 45.558 45.100 0.074 0.000 0.764 238 G HN 2.112 nan 8.290 nan 0.000 0.495 239 F N -1.368 118.538 119.950 -0.072 0.000 2.686 239 F HA 0.840 5.360 4.527 -0.011 0.000 0.311 239 F C -0.460 175.313 175.800 -0.045 0.000 1.128 239 F CA -1.200 56.763 58.000 -0.062 0.000 0.946 239 F CB 0.990 39.940 39.000 -0.084 0.000 1.336 239 F HN 0.242 nan 8.300 nan 0.000 0.457 240 E N 2.424 122.592 120.200 -0.053 0.000 2.212 240 E HA 0.674 5.015 4.350 -0.015 0.000 0.270 240 E C -1.746 174.785 176.600 -0.114 0.000 0.956 240 E CA -0.935 55.364 56.400 -0.169 0.000 0.825 240 E CB 2.893 32.560 29.700 -0.055 0.000 1.167 240 E HN 0.773 nan 8.360 nan 0.000 0.400 241 L N 2.137 123.256 121.223 -0.173 0.000 2.385 241 L HA 0.370 4.701 4.340 -0.015 0.000 0.273 241 L C -2.149 174.646 176.870 -0.126 0.000 0.990 241 L CA -2.094 52.686 54.840 -0.100 0.000 0.821 241 L CB 2.589 44.576 42.059 -0.119 0.000 1.279 241 L HN 0.503 nan 8.230 nan 0.000 0.412 242 P HA 0.215 nan 4.420 nan 0.000 0.220 242 P C -0.835 176.307 177.300 -0.263 0.000 1.806 242 P CA 0.080 63.006 63.100 -0.290 0.000 0.976 242 P CB -0.394 30.961 31.700 -0.575 0.000 1.952 243 I N -2.710 117.768 120.570 -0.153 0.000 3.002 243 I HA 0.635 4.796 4.170 -0.015 0.000 0.310 243 I C -0.956 175.104 176.117 -0.095 0.000 1.087 243 I CA -1.247 59.989 61.300 -0.106 0.000 1.017 243 I CB 2.492 40.451 38.000 -0.069 0.000 1.226 243 I HN -0.221 nan 8.210 nan 0.000 0.443 244 Q N 2.158 121.901 119.800 -0.095 0.000 2.359 244 Q HA 0.473 4.805 4.340 -0.015 0.000 0.274 244 Q C -1.467 174.348 176.000 -0.309 0.000 1.074 244 Q CA -0.696 54.995 55.803 -0.187 0.000 0.810 244 Q CB 2.588 31.242 28.738 -0.141 0.000 1.342 244 Q HN 0.789 nan 8.270 nan 0.000 0.427 245 S N 2.369 117.790 115.700 -0.465 0.000 2.429 245 S HA 0.531 4.993 4.470 -0.015 0.000 0.302 245 S C -0.654 173.530 174.600 -0.694 0.000 1.115 245 S CA -0.586 57.283 58.200 -0.550 0.000 1.095 245 S CB 0.476 63.208 63.200 -0.780 0.000 0.987 245 S HN 0.337 nan 8.310 nan 0.000 0.474 246 H N 1.912 120.832 119.070 -0.250 0.000 2.731 246 H HA 0.446 4.995 4.556 -0.012 0.000 0.368 246 H C -2.823 172.378 175.328 -0.213 0.000 1.168 246 H CA -2.140 53.769 56.048 -0.232 0.000 1.181 246 H CB 1.612 31.268 29.762 -0.177 0.000 1.743 246 H HN 0.258 nan 8.280 nan 0.000 0.547 247 P HA 0.136 nan 4.420 nan 0.000 0.284 247 P C -0.836 176.428 177.300 -0.060 0.000 1.253 247 P CA -0.519 62.535 63.100 -0.075 0.000 0.800 247 P CB 0.851 32.498 31.700 -0.088 0.000 0.961 248 L N 2.987 124.195 121.223 -0.026 0.000 2.406 248 L HA 0.388 4.719 4.340 -0.015 0.000 0.272 248 L C -0.738 176.102 176.870 -0.051 0.000 0.980 248 L CA -0.297 54.531 54.840 -0.019 0.000 0.831 248 L CB 1.631 43.707 42.059 0.028 0.000 1.253 248 L HN 0.314 nan 8.230 nan 0.000 0.406 249 Q N 2.928 122.661 119.800 -0.111 0.000 2.205 249 Q HA 0.919 5.251 4.340 -0.015 0.000 0.249 249 Q C -0.946 174.843 176.000 -0.352 0.000 0.948 249 Q CA -0.672 54.995 55.803 -0.227 0.000 0.895 249 Q CB 2.162 30.774 28.738 -0.210 0.000 1.249 249 Q HN 0.853 nan 8.270 nan 0.000 0.458 250 A N 1.059 123.461 122.820 -0.696 0.000 2.602 250 A HA 0.811 5.122 4.320 -0.015 0.000 0.290 250 A C -1.813 175.027 177.584 -1.240 0.000 1.114 250 A CA -0.598 50.923 52.037 -0.860 0.000 0.683 250 A CB 1.221 19.735 19.000 -0.809 0.000 1.281 250 A HN 0.554 nan 8.150 nan 0.000 0.416 251 L N -1.803 118.890 121.223 -0.884 0.000 2.630 251 L HA 0.980 5.311 4.340 -0.015 0.000 0.258 251 L C -0.748 176.058 176.870 -0.106 0.000 1.072 251 L CA -0.922 53.603 54.840 -0.525 0.000 0.885 251 L CB 1.431 43.345 42.059 -0.242 0.000 1.502 251 L HN 1.280 nan 8.230 nan 0.000 0.406 252 V N -2.241 117.772 119.914 0.165 0.000 3.007 252 V HA 0.960 5.071 4.120 -0.015 0.000 0.311 252 V C 0.131 176.295 176.094 0.116 0.000 1.120 252 V CA 0.133 62.546 62.300 0.189 0.000 0.980 252 V CB 1.067 33.058 31.823 0.279 0.000 1.033 252 V HN 1.278 nan 8.190 nan 0.000 0.429 253 S N 1.135 116.883 115.700 0.080 0.000 2.690 253 S HA 0.624 5.086 4.470 -0.015 0.000 0.285 253 S C 0.017 174.661 174.600 0.073 0.000 1.135 253 S CA -0.395 57.867 58.200 0.103 0.000 1.020 253 S CB 1.262 64.542 63.200 0.134 0.000 1.159 253 S HN 1.154 nan 8.310 nan 0.000 0.534 254 E N 0.287 120.497 120.200 0.016 0.000 2.622 254 E HA 0.306 4.647 4.350 -0.015 0.000 0.255 254 E C -0.430 175.978 176.600 -0.320 0.000 1.313 254 E CA -0.715 55.589 56.400 -0.161 0.000 1.011 254 E CB 0.147 29.701 29.700 -0.243 0.000 1.173 254 E HN 0.647 nan 8.360 nan 0.000 0.601 255 L N 0.706 121.725 121.223 -0.340 0.000 2.380 255 L HA 0.285 4.616 4.340 -0.015 0.000 0.273 255 L C -0.377 176.182 176.870 -0.518 0.000 1.138 255 L CA -0.049 54.625 54.840 -0.276 0.000 0.832 255 L CB -0.167 41.804 42.059 -0.147 0.000 1.124 255 L HN 0.394 nan 8.230 nan 0.000 0.454 256 F N 0.254 120.204 119.950 -0.001 0.000 2.613 256 F HA 0.363 4.881 4.527 -0.015 0.000 0.314 256 F C 0.447 176.248 175.800 0.003 0.000 1.075 256 F CA -0.936 57.067 58.000 0.005 0.000 0.945 256 F CB 1.431 40.432 39.000 0.000 0.000 1.310 256 F HN 0.417 nan 8.300 nan 0.000 0.467 257 E N 1.660 122.001 120.200 0.236 0.000 2.408 257 E HA 0.141 4.482 4.350 -0.015 0.000 0.259 257 E C -2.386 174.284 176.600 0.117 0.000 1.110 257 E CA -1.542 54.932 56.400 0.123 0.000 0.929 257 E CB -0.065 29.695 29.700 0.100 0.000 0.971 257 E HN 0.145 nan 8.360 nan 0.000 0.438 258 P HA -0.109 nan 4.420 nan 0.000 0.260 258 P C 0.230 177.576 177.300 0.077 0.000 1.185 258 P CA 0.548 63.682 63.100 0.057 0.000 0.763 258 P CB 0.335 32.046 31.700 0.020 0.000 0.776 259 V N -0.048 119.931 119.914 0.109 0.000 3.332 259 V HA 0.192 4.303 4.120 -0.015 0.000 0.263 259 V C 0.324 176.525 176.094 0.178 0.000 1.562 259 V CA 0.300 62.670 62.300 0.116 0.000 1.040 259 V CB -0.447 31.439 31.823 0.105 0.000 0.857 259 V HN 0.504 nan 8.190 nan 0.000 0.428 260 H N 3.376 122.489 119.070 0.072 0.000 2.685 260 H HA 0.477 5.024 4.556 -0.015 0.000 0.307 260 H C -2.003 173.362 175.328 0.062 0.000 1.017 260 H CA -1.733 54.358 56.048 0.072 0.000 1.237 260 H CB 2.848 32.660 29.762 0.084 0.000 1.409 260 H HN 0.162 nan 8.280 nan 0.000 0.488 261 P HA 0.012 nan 4.420 nan 0.000 0.240 261 P C 0.548 177.831 177.300 -0.029 0.000 1.190 261 P CA 0.439 63.558 63.100 0.031 0.000 0.781 261 P CB 0.975 32.719 31.700 0.073 0.000 0.931 262 T N -1.256 113.233 114.554 -0.109 0.000 2.669 262 T HA 0.452 4.793 4.350 -0.015 0.000 0.283 262 T C -1.304 173.258 174.700 -0.230 0.000 1.019 262 T CA -0.586 61.492 62.100 -0.037 0.000 1.039 262 T CB 1.321 70.350 68.868 0.268 0.000 1.374 262 T HN -0.347 nan 8.240 nan 0.000 0.523 263 V N 2.047 121.978 119.914 0.028 0.000 2.435 263 V HA 0.711 4.822 4.120 -0.015 0.000 0.290 263 V C -0.106 176.154 176.094 0.276 0.000 1.030 263 V CA -0.395 61.956 62.300 0.084 0.000 0.881 263 V CB 1.278 33.130 31.823 0.049 0.000 0.983 263 V HN 0.716 nan 8.190 nan 0.000 0.445 267 N N 2.391 121.273 118.700 0.303 0.000 2.290 267 N HA 0.013 4.745 4.740 -0.015 0.000 0.179 267 N C 1.309 176.861 175.510 0.070 0.000 1.016 267 N CA 1.178 54.335 53.050 0.178 0.000 0.871 267 N CB -0.521 38.025 38.487 0.098 0.000 0.987 267 N HN 0.786 nan 8.380 nan 0.000 0.431 268 H N 0.121 119.169 119.070 -0.036 0.000 2.363 268 H HA 0.252 4.799 4.556 -0.015 0.000 0.301 268 H C 0.309 175.491 175.328 -0.242 0.000 1.074 268 H CA 1.039 56.965 56.048 -0.204 0.000 1.354 268 H CB 0.226 29.825 29.762 -0.271 0.000 1.397 268 H HN 0.041 nan 8.280 nan 0.000 0.516 269 I N 1.468 121.890 120.570 -0.246 0.000 2.692 269 I HA 0.035 4.196 4.170 -0.015 0.000 0.285 269 I C -0.496 175.624 176.117 0.004 0.000 1.191 269 I CA -0.582 60.620 61.300 -0.162 0.000 1.128 269 I CB 0.072 37.931 38.000 -0.236 0.000 1.585 269 I HN 0.198 nan 8.210 nan 0.000 0.558 270 H N 3.981 123.000 119.070 -0.086 0.000 3.248 270 H HA 0.240 4.787 4.556 -0.015 0.000 0.258 270 H C -0.639 174.652 175.328 -0.060 0.000 0.923 270 H CA 0.884 56.910 56.048 -0.036 0.000 1.416 270 H CB 0.235 29.972 29.762 -0.041 0.000 1.523 270 H HN 0.286 nan 8.280 nan 0.000 0.528 271 V N 6.604 126.364 119.914 -0.257 0.000 3.088 271 V HA 0.356 4.467 4.120 -0.015 0.000 0.272 271 V C -2.097 173.922 176.094 -0.126 0.000 1.611 271 V CA -0.722 61.357 62.300 -0.370 0.000 0.990 271 V CB 1.434 33.185 31.823 -0.120 0.000 1.234 271 V HN 0.707 nan 8.190 nan 0.000 0.453 272 Y N 3.673 123.955 120.300 -0.029 0.000 2.470 272 Y HA 0.929 5.469 4.550 -0.016 0.000 0.341 272 Y C -0.796 175.149 175.900 0.076 0.000 1.021 272 Y CA -1.248 56.893 58.100 0.068 0.000 1.025 272 Y CB 1.746 40.231 38.460 0.042 0.000 1.266 272 Y HN 0.765 nan 8.280 nan 0.000 0.448 273 V N 2.073 122.183 119.914 0.327 0.000 3.147 273 V HA 0.885 4.996 4.120 -0.015 0.000 0.299 273 V C -1.396 174.880 176.094 0.303 0.000 1.302 273 V CA 0.087 62.528 62.300 0.235 0.000 1.015 273 V CB 2.346 34.234 31.823 0.109 0.000 1.086 273 V HN 1.452 nan 8.190 nan 0.000 0.437 274 S N 3.990 119.792 115.700 0.170 0.000 2.607 274 S HA 0.645 5.106 4.470 -0.015 0.000 0.273 274 S C -1.231 173.387 174.600 0.029 0.000 1.148 274 S CA -0.706 57.492 58.200 -0.003 0.000 0.833 274 S CB 1.968 65.143 63.200 -0.042 0.000 1.130 274 S HN 1.110 nan 8.310 nan 0.000 0.470 275 Q N 1.201 120.973 119.800 -0.047 0.000 2.368 275 Q HA 0.651 4.982 4.340 -0.015 0.000 0.263 275 Q C -0.049 175.949 176.000 -0.003 0.000 1.009 275 Q CA -0.809 55.004 55.803 0.018 0.000 0.818 275 Q CB 1.284 30.064 28.738 0.070 0.000 1.239 275 Q HN 1.030 nan 8.270 nan 0.000 0.464 276 A N 2.567 125.394 122.820 0.011 0.000 2.475 276 A HA -0.060 4.251 4.320 -0.015 0.000 0.239 276 A C 0.532 178.147 177.584 0.052 0.000 1.087 276 A CA 0.398 52.448 52.037 0.022 0.000 0.779 276 A CB 0.172 19.177 19.000 0.007 0.000 1.036 276 A HN 1.087 nan 8.150 nan 0.000 0.506 277 H N 0.033 119.100 119.070 -0.005 0.000 2.352 277 H HA -0.151 4.396 4.556 -0.015 0.000 0.299 277 H C 1.864 177.207 175.328 0.025 0.000 1.097 277 H CA 2.485 58.542 56.048 0.015 0.000 1.311 277 H CB 0.103 29.882 29.762 0.029 0.000 1.377 277 H HN 0.729 nan 8.280 nan 0.000 0.504 278 K N -1.219 119.259 120.400 0.129 0.000 2.209 278 K HA -0.085 4.226 4.320 -0.015 0.000 0.204 278 K C 1.048 177.657 176.600 0.015 0.000 1.048 278 K CA 1.156 57.489 56.287 0.077 0.000 0.940 278 K CB 0.091 32.641 32.500 0.083 0.000 0.729 278 K HN 0.594 nan 8.250 nan 0.000 0.451 279 G N 0.690 109.498 108.800 0.012 0.000 2.296 279 G HA2 -0.184 3.767 3.960 -0.015 0.000 0.188 279 G HA3 -0.184 3.767 3.960 -0.015 0.000 0.188 279 G C -0.360 174.576 174.900 0.060 0.000 1.000 279 G CA 0.101 45.215 45.100 0.024 0.000 0.672 279 G HN 0.434 nan 8.290 nan 0.000 0.483 280 E N 1.805 122.031 120.200 0.043 0.000 2.319 280 E HA 0.559 4.900 4.350 -0.015 0.000 0.268 280 E C -0.064 176.567 176.600 0.051 0.000 1.050 280 E CA -0.754 55.681 56.400 0.058 0.000 0.878 280 E CB 1.314 31.040 29.700 0.043 0.000 1.066 280 E HN 0.337 nan 8.360 nan 0.000 0.406 281 L N 2.100 123.340 121.223 0.027 0.000 2.331 281 L HA 0.252 4.583 4.340 -0.015 0.000 0.278 281 L C 0.133 177.002 176.870 -0.002 0.000 1.106 281 L CA -0.599 54.208 54.840 -0.056 0.000 0.824 281 L CB 1.096 42.991 42.059 -0.273 0.000 1.142 281 L HN 0.365 nan 8.230 nan 0.000 0.443 285 A N -1.128 121.143 122.820 -0.914 0.000 3.785 285 A HA 0.994 5.305 4.320 -0.015 0.000 0.171 285 A C 0.770 178.276 177.584 -0.130 0.000 0.708 285 A CA 0.531 52.065 52.037 -0.839 0.000 0.959 285 A CB 0.165 18.854 19.000 -0.518 0.000 1.828 285 A HN 2.178 nan 8.150 nan 0.000 0.804 286 G N -0.332 108.535 108.800 0.111 0.000 2.528 286 G HA2 0.527 4.479 3.960 -0.015 0.000 0.289 286 G HA3 0.527 4.479 3.960 -0.015 0.000 0.289 286 G C 0.353 175.306 174.900 0.089 0.000 1.192 286 G CA -0.009 45.247 45.100 0.260 0.000 0.921 286 G HN 1.191 nan 8.290 nan 0.000 0.512 287 I N -2.050 118.561 120.570 0.069 0.000 3.211 287 I HA 0.429 4.590 4.170 -0.015 0.000 0.297 287 I C -0.781 175.276 176.117 -0.100 0.000 1.095 287 I CA -0.743 60.540 61.300 -0.028 0.000 1.239 287 I CB 0.863 38.826 38.000 -0.063 0.000 1.455 287 I HN 0.199 nan 8.210 nan 0.000 0.630 288 D N 1.462 121.746 120.400 -0.193 0.000 2.225 288 D HA 0.172 4.803 4.640 -0.015 0.000 0.248 288 D C 1.084 177.142 176.300 -0.403 0.000 1.096 288 D CA 0.019 53.827 54.000 -0.319 0.000 0.863 288 D CB 1.735 42.209 40.800 -0.544 0.000 1.156 288 D HN 0.683 nan 8.370 nan 0.000 0.450 289 S N 2.038 117.586 115.700 -0.253 0.000 2.419 289 S HA -0.165 4.297 4.470 -0.015 0.000 0.233 289 S C 0.791 175.379 174.600 -0.022 0.000 1.016 289 S CA 0.614 58.709 58.200 -0.174 0.000 0.974 289 S CB -0.532 62.665 63.200 -0.005 0.000 0.786 289 S HN 0.583 nan 8.310 nan 0.000 0.492 290 Y N 1.164 121.561 120.300 0.161 0.000 2.334 290 Y HA 0.697 5.237 4.550 -0.018 0.000 0.325 290 Y C 0.018 176.071 175.900 0.255 0.000 1.308 290 Y CA -1.951 56.264 58.100 0.191 0.000 1.389 290 Y CB -0.198 38.328 38.460 0.109 0.000 1.328 290 Y HN -0.179 nan 8.280 nan 0.000 0.532 291 N N 0.246 119.091 118.700 0.241 0.000 2.520 291 N HA 0.538 5.269 4.740 -0.015 0.000 0.273 291 N C -0.450 175.134 175.510 0.124 0.000 1.155 291 N CA 0.271 53.304 53.050 -0.028 0.000 0.967 291 N CB 1.311 39.772 38.487 -0.044 0.000 1.092 291 N HN 1.010 nan 8.380 nan 0.000 0.457 292 G N 0.570 109.330 108.800 -0.067 0.000 2.750 292 G HA2 0.332 4.283 3.960 -0.015 0.000 0.298 292 G HA3 0.332 4.283 3.960 -0.015 0.000 0.298 292 G C -1.215 173.606 174.900 -0.133 0.000 1.412 292 G CA -0.467 44.668 45.100 0.059 0.000 1.078 292 G HN 0.534 nan 8.290 nan 0.000 0.573 293 Y N 1.498 121.803 120.300 0.009 0.000 2.636 293 Y HA 0.271 4.827 4.550 0.011 0.000 0.260 293 Y C 2.149 178.070 175.900 0.037 0.000 1.177 293 Y CA 0.308 58.393 58.100 -0.026 0.000 1.209 293 Y CB 1.587 39.997 38.460 -0.082 0.000 1.166 293 Y HN 0.676 nan 8.280 nan 0.000 0.531 294 G N -0.692 108.214 108.800 0.176 0.000 2.744 294 G HA2 -0.087 3.864 3.960 -0.015 0.000 0.211 294 G HA3 -0.087 3.864 3.960 -0.015 0.000 0.211 294 G C 0.604 175.588 174.900 0.140 0.000 1.143 294 G CA 0.050 45.244 45.100 0.157 0.000 0.788 294 G HN 0.451 nan 8.290 nan 0.000 0.534 295 Q N -0.986 118.886 119.800 0.120 0.000 2.475 295 Q HA -0.224 4.107 4.340 -0.015 0.000 0.280 295 Q C 0.222 176.303 176.000 0.136 0.000 1.234 295 Q CA 1.073 56.952 55.803 0.126 0.000 0.873 295 Q CB -1.403 27.425 28.738 0.150 0.000 1.256 295 Q HN 0.878 nan 8.270 nan 0.000 0.475 296 R N -2.389 118.181 120.500 0.116 0.000 2.690 296 R HA 0.817 5.149 4.340 -0.015 0.000 0.269 296 R C -0.610 175.758 176.300 0.113 0.000 1.037 296 R CA -0.484 55.684 56.100 0.114 0.000 0.877 296 R CB 1.191 31.567 30.300 0.126 0.000 1.255 296 R HN 0.076 nan 8.270 nan 0.000 0.467 297 G N -0.015 108.841 108.800 0.094 0.000 2.827 297 G HA2 0.665 4.616 3.960 -0.015 0.000 0.296 297 G HA3 0.665 4.616 3.960 -0.015 0.000 0.296 297 G C -1.384 173.568 174.900 0.088 0.000 1.362 297 G CA -0.610 44.556 45.100 0.111 0.000 0.809 297 G HN 0.725 nan 8.290 nan 0.000 0.522 298 A N -0.718 122.128 122.820 0.043 0.000 2.388 298 A HA 0.532 4.843 4.320 -0.015 0.000 0.257 298 A C 0.663 178.160 177.584 -0.144 0.000 1.095 298 A CA -0.327 51.686 52.037 -0.040 0.000 0.791 298 A CB 0.348 19.282 19.000 -0.109 0.000 1.029 298 A HN 0.915 nan 8.150 nan 0.000 0.489 299 F N 1.748 121.619 119.950 -0.132 0.000 2.293 299 F HA -0.174 4.343 4.527 -0.016 0.000 0.300 299 F C 2.200 177.940 175.800 -0.100 0.000 1.086 299 F CA 2.500 60.444 58.000 -0.093 0.000 1.375 299 F CB -0.393 38.600 39.000 -0.012 0.000 1.045 299 F HN 0.907 nan 8.300 nan 0.000 0.516 300 H N -2.180 116.909 119.070 0.031 0.000 2.489 300 H HA -0.098 4.449 4.556 -0.015 0.000 0.295 300 H C 1.897 177.138 175.328 -0.144 0.000 1.082 300 H CA 1.528 57.544 56.048 -0.053 0.000 1.295 300 H CB -1.456 28.321 29.762 0.025 0.000 1.380 300 H HN 0.188 nan 8.280 nan 0.000 0.548 301 V N 1.076 120.738 119.914 -0.420 0.000 2.427 301 V HA -0.197 3.914 4.120 -0.015 0.000 0.248 301 V C 2.379 178.296 176.094 -0.294 0.000 1.051 301 V CA 1.411 63.559 62.300 -0.253 0.000 1.048 301 V CB -0.364 31.293 31.823 -0.278 0.000 0.666 301 V HN 0.425 nan 8.190 nan 0.000 0.456 302 I N -0.140 120.140 120.570 -0.483 0.000 2.202 302 I HA -0.222 3.939 4.170 -0.015 0.000 0.242 302 I C 2.577 178.393 176.117 -0.502 0.000 1.091 302 I CA 1.479 62.432 61.300 -0.577 0.000 1.368 302 I CB -1.390 36.039 38.000 -0.951 0.000 1.058 302 I HN 0.405 nan 8.210 nan 0.000 0.410 303 Q N 0.824 120.287 119.800 -0.561 0.000 2.062 303 Q HA -0.256 4.075 4.340 -0.015 0.000 0.209 303 Q C 2.142 178.063 176.000 -0.133 0.000 0.996 303 Q CA 2.062 57.712 55.803 -0.256 0.000 0.859 303 Q CB -0.213 28.469 28.738 -0.094 0.000 0.920 303 Q HN 0.570 nan 8.270 nan 0.000 0.415 304 E N 0.968 121.105 120.200 -0.105 0.000 2.058 304 E HA -0.195 4.147 4.350 -0.015 0.000 0.194 304 E C 1.101 177.655 176.600 -0.077 0.000 0.997 304 E CA 0.943 57.309 56.400 -0.058 0.000 0.801 304 E CB -0.146 29.543 29.700 -0.020 0.000 0.746 304 E HN 0.477 nan 8.360 nan 0.000 0.450 308 A N 0.699 123.519 122.820 -0.000 0.000 1.877 308 A HA 0.285 4.596 4.320 -0.015 0.000 0.216 308 A C 2.407 180.022 177.584 0.052 0.000 1.186 308 A CA 2.609 54.651 52.037 0.008 0.000 0.620 308 A CB -1.073 17.923 19.000 -0.007 0.000 0.822 308 A HN 1.639 nan 8.150 nan 0.000 0.443 309 A N -0.621 122.260 122.820 0.101 0.000 1.877 309 A HA -0.030 4.281 4.320 -0.015 0.000 0.216 309 A C 2.214 179.958 177.584 0.267 0.000 1.186 309 A CA 1.889 54.086 52.037 0.267 0.000 0.620 309 A CB -0.965 18.180 19.000 0.241 0.000 0.822 309 A HN 0.428 nan 8.150 nan 0.000 0.443 310 V N 0.130 120.131 119.914 0.145 0.000 2.515 310 V HA -0.167 3.944 4.120 -0.015 0.000 0.250 310 V C 2.494 178.599 176.094 0.017 0.000 1.058 310 V CA 1.953 64.310 62.300 0.095 0.000 1.064 310 V CB -0.620 31.239 31.823 0.059 0.000 0.675 310 V HN 0.501 nan 8.190 nan 0.000 0.461 311 E N 0.006 120.203 120.200 -0.005 0.000 2.112 311 E HA -0.043 4.298 4.350 -0.015 0.000 0.190 311 E C 2.175 178.703 176.600 -0.120 0.000 0.979 311 E CA 0.926 57.297 56.400 -0.049 0.000 0.814 311 E CB -0.072 29.608 29.700 -0.034 0.000 0.762 311 E HN 0.506 nan 8.360 nan 0.000 0.460 312 L N -0.772 120.345 121.223 -0.177 0.000 2.240 312 L HA 0.004 4.335 4.340 -0.015 0.000 0.211 312 L C 0.321 176.707 176.870 -0.806 0.000 1.106 312 L CA 0.513 55.073 54.840 -0.466 0.000 0.793 312 L CB 0.106 41.835 42.059 -0.550 0.000 0.927 312 L HN -0.042 nan 8.230 nan 0.000 0.446 313 F N -1.164 118.622 119.950 -0.273 0.000 2.686 313 F HA 0.333 4.851 4.527 -0.015 0.000 0.365 313 F C -1.788 173.765 175.800 -0.412 0.000 1.196 313 F CA -1.976 55.694 58.000 -0.551 0.000 1.198 313 F CB 0.582 38.837 39.000 -1.243 0.000 1.454 313 F HN -0.267 nan 8.300 nan 0.000 0.539 314 P HA -0.243 nan 4.420 nan 0.000 0.216 314 P C 2.155 179.414 177.300 -0.069 0.000 1.154 314 P CA 1.447 64.495 63.100 -0.087 0.000 0.865 314 P CB 0.411 32.057 31.700 -0.089 0.000 0.789 315 I N -2.039 118.457 120.570 -0.123 0.000 2.530 315 I HA -0.229 3.932 4.170 -0.015 0.000 0.257 315 I C 1.055 177.210 176.117 0.063 0.000 1.179 315 I CA 1.270 62.527 61.300 -0.072 0.000 1.440 315 I CB -0.149 37.786 38.000 -0.109 0.000 1.087 315 I HN -0.160 nan 8.210 nan 0.000 0.440 316 F N 1.075 120.964 119.950 -0.101 0.000 2.811 316 F HA 0.160 4.678 4.527 -0.014 0.000 0.301 316 F C 2.420 178.139 175.800 -0.135 0.000 1.151 316 F CA 0.132 58.038 58.000 -0.157 0.000 1.412 316 F CB -1.633 37.301 39.000 -0.110 0.000 1.113 316 F HN 0.100 nan 8.300 nan 0.000 0.579 317 A N 0.959 123.824 122.820 0.076 0.000 1.896 317 A HA -0.237 4.074 4.320 -0.015 0.000 0.220 317 A C 2.129 179.685 177.584 -0.047 0.000 1.206 317 A CA 1.683 53.729 52.037 0.016 0.000 0.647 317 A CB -0.561 18.439 19.000 0.001 0.000 0.828 317 A HN 0.338 nan 8.150 nan 0.000 0.455 318 R N -0.715 119.726 120.500 -0.099 0.000 2.586 318 R HA 0.449 4.780 4.340 -0.015 0.000 0.306 318 R C 0.230 176.264 176.300 -0.443 0.000 1.079 318 R CA 0.226 56.191 56.100 -0.224 0.000 1.083 318 R CB 0.034 30.272 30.300 -0.103 0.000 1.306 318 R HN 0.487 nan 8.270 nan 0.000 0.567 319 A N 0.975 123.600 122.820 -0.324 0.000 2.313 319 A HA 0.274 4.585 4.320 -0.015 0.000 0.261 319 A C -0.373 177.031 177.584 -0.299 0.000 1.090 319 A CA -0.128 51.756 52.037 -0.256 0.000 0.807 319 A CB 0.391 19.196 19.000 -0.324 0.000 1.055 319 A HN 0.300 nan 8.150 nan 0.000 0.492 320 H N 0.112 119.308 119.070 0.210 0.000 2.538 320 H HA 0.325 4.872 4.556 -0.015 0.000 0.353 320 H C -0.853 174.531 175.328 0.092 0.000 1.109 320 H CA -0.644 55.480 56.048 0.125 0.000 1.192 320 H CB 1.497 31.328 29.762 0.115 0.000 1.555 320 H HN 0.359 nan 8.280 nan 0.000 0.518 321 V N 4.449 124.473 119.914 0.183 0.000 2.485 321 V HA -0.111 4.000 4.120 -0.015 0.000 0.287 321 V C 1.222 177.404 176.094 0.147 0.000 1.022 321 V CA 0.265 62.644 62.300 0.133 0.000 1.067 321 V CB 0.596 32.498 31.823 0.130 0.000 0.967 321 V HN 0.580 nan 8.190 nan 0.000 0.479 322 L N 5.210 126.512 121.223 0.131 0.000 2.316 322 L HA 0.414 4.745 4.340 -0.015 0.000 0.207 322 L C 0.939 177.887 176.870 0.129 0.000 1.070 322 L CA 1.176 56.084 54.840 0.113 0.000 0.820 322 L CB 0.013 42.127 42.059 0.092 0.000 0.992 322 L HN 0.691 nan 8.230 nan 0.000 0.466 323 R N -0.817 119.789 120.500 0.178 0.000 2.594 323 R HA 0.454 4.785 4.340 -0.015 0.000 0.265 323 R C -1.467 175.011 176.300 0.298 0.000 1.070 323 R CA 0.146 56.386 56.100 0.234 0.000 0.909 323 R CB 1.287 31.739 30.300 0.252 0.000 1.243 323 R HN 0.188 nan 8.270 nan 0.000 0.455 324 T N -0.124 114.588 114.554 0.264 0.000 2.908 324 T HA 0.843 5.184 4.350 -0.015 0.000 0.290 324 T C -0.740 174.139 174.700 0.298 0.000 1.034 324 T CA -0.619 61.558 62.100 0.128 0.000 1.010 324 T CB 1.402 70.305 68.868 0.059 0.000 1.068 324 T HN 0.710 nan 8.240 nan 0.000 0.481 325 W N -0.014 121.323 121.300 0.063 0.000 2.871 325 W HA 0.831 5.481 4.660 -0.017 0.000 0.416 325 W C -0.860 175.691 176.519 0.053 0.000 1.108 325 W CA -0.998 56.386 57.345 0.065 0.000 1.179 325 W CB 0.578 30.079 29.460 0.069 0.000 1.479 325 W HN 1.055 nan 8.180 nan 0.000 0.598 326 G N -0.518 108.476 108.800 0.324 0.000 2.660 326 G HA2 0.634 4.585 3.960 -0.015 0.000 0.290 326 G HA3 0.634 4.585 3.960 -0.015 0.000 0.290 326 G C -1.341 173.706 174.900 0.246 0.000 1.432 326 G CA -0.121 45.075 45.100 0.159 0.000 0.807 326 G HN 1.293 nan 8.290 nan 0.000 0.485 327 G N -1.449 107.436 108.800 0.143 0.000 3.176 327 G HA2 0.652 4.603 3.960 -0.015 0.000 0.272 327 G HA3 0.652 4.603 3.960 -0.015 0.000 0.272 327 G C -1.285 173.637 174.900 0.038 0.000 1.349 327 G CA -0.825 44.341 45.100 0.110 0.000 0.953 327 G HN 0.730 nan 8.290 nan 0.000 0.559 328 I N 1.437 122.010 120.570 0.005 0.000 2.466 328 I HA 0.306 4.467 4.170 -0.015 0.000 0.279 328 I C -0.219 175.855 176.117 -0.072 0.000 1.033 328 I CA -0.935 60.315 61.300 -0.083 0.000 1.123 328 I CB 1.732 39.651 38.000 -0.134 0.000 1.237 328 I HN 0.311 nan 8.210 nan 0.000 0.460 329 V N 2.448 122.328 119.914 -0.058 0.000 2.407 329 V HA 0.458 4.569 4.120 -0.015 0.000 0.278 329 V C -0.217 175.855 176.094 -0.036 0.000 1.037 329 V CA -0.522 61.770 62.300 -0.013 0.000 0.900 329 V CB 1.415 33.258 31.823 0.033 0.000 0.983 329 V HN 0.709 nan 8.190 nan 0.000 0.459 330 D N 3.449 123.841 120.400 -0.013 0.000 2.411 330 D HA 0.287 4.918 4.640 -0.015 0.000 0.225 330 D C 0.339 176.653 176.300 0.023 0.000 1.156 330 D CA -0.070 53.918 54.000 -0.021 0.000 0.874 330 D CB 1.359 42.161 40.800 0.002 0.000 1.034 330 D HN 0.792 nan 8.370 nan 0.000 0.502 331 T N -0.311 114.259 114.554 0.028 0.000 2.895 331 T HA 0.595 4.936 4.350 -0.015 0.000 0.283 331 T C 0.613 175.325 174.700 0.019 0.000 1.014 331 T CA -0.680 61.444 62.100 0.040 0.000 1.037 331 T CB 1.714 70.622 68.868 0.067 0.000 1.006 331 T HN 0.458 nan 8.240 nan 0.000 0.468 335 A N -0.619 122.134 122.820 -0.111 0.000 2.887 335 A HA -0.116 4.195 4.320 -0.015 0.000 0.257 335 A C 0.374 177.932 177.584 -0.044 0.000 1.372 335 A CA 1.177 53.151 52.037 -0.106 0.000 0.879 335 A CB -2.246 16.632 19.000 -0.204 0.000 1.082 335 A HN 0.479 nan 8.150 nan 0.000 0.703 336 S N 0.902 116.582 115.700 -0.034 0.000 2.568 336 S HA 0.757 5.218 4.470 -0.015 0.000 0.302 336 S C -2.149 172.351 174.600 -0.165 0.000 1.082 336 S CA -0.861 57.298 58.200 -0.068 0.000 1.009 336 S CB 2.159 65.388 63.200 0.048 0.000 1.069 336 S HN 0.463 nan 8.310 nan 0.000 0.500 337 P HA 0.367 nan 4.420 nan 0.000 0.274 337 P C -1.081 175.983 177.300 -0.393 0.000 1.256 337 P CA -0.338 62.271 63.100 -0.819 0.000 0.795 337 P CB 0.629 31.025 31.700 -2.173 0.000 1.038 338 I N 1.138 121.534 120.570 -0.289 0.000 2.476 338 I HA 0.296 4.458 4.170 -0.015 0.000 0.281 338 I C -0.473 175.640 176.117 -0.007 0.000 1.040 338 I CA -0.589 60.696 61.300 -0.026 0.000 1.094 338 I CB 1.091 39.150 38.000 0.098 0.000 1.219 338 I HN 0.101 nan 8.210 nan 0.000 0.450 339 I N 6.243 126.828 120.570 0.024 0.000 2.537 339 I HA 0.371 4.532 4.170 -0.015 0.000 0.276 339 I C 0.065 176.237 176.117 0.092 0.000 1.063 339 I CA 0.096 61.442 61.300 0.078 0.000 1.144 339 I CB 1.203 39.241 38.000 0.064 0.000 1.252 339 I HN 0.543 nan 8.210 nan 0.000 0.480 340 S N 3.555 119.319 115.700 0.107 0.000 2.688 340 S HA 0.692 5.153 4.470 -0.015 0.000 0.275 340 S C -0.613 174.057 174.600 0.117 0.000 1.175 340 S CA -1.182 57.077 58.200 0.098 0.000 0.818 340 S CB 1.567 64.810 63.200 0.072 0.000 1.157 340 S HN 0.307 nan 8.310 nan 0.000 0.482 341 K N 0.398 120.855 120.400 0.095 0.000 2.140 341 K HA 0.610 4.921 4.320 -0.015 0.000 0.237 341 K C 0.294 176.824 176.600 -0.117 0.000 1.045 341 K CA -0.103 56.211 56.287 0.046 0.000 0.896 341 K CB 0.405 32.929 32.500 0.041 0.000 1.122 341 K HN 0.890 nan 8.250 nan 0.000 0.503 342 T N -3.402 110.980 114.554 -0.287 0.000 2.804 342 T HA 0.310 4.651 4.350 -0.015 0.000 0.290 342 T C -2.320 172.155 174.700 -0.375 0.000 1.099 342 T CA -1.569 60.265 62.100 -0.444 0.000 1.011 342 T CB 1.302 69.607 68.868 -0.938 0.000 1.291 342 T HN 0.196 nan 8.240 nan 0.000 0.523 343 P HA 0.234 nan 4.420 nan 0.000 0.234 343 P C -0.154 177.004 177.300 -0.236 0.000 1.167 343 P CA 0.430 63.400 63.100 -0.217 0.000 0.763 343 P CB 0.007 31.632 31.700 -0.126 0.000 0.835 344 I N 0.364 120.716 120.570 -0.364 0.000 2.312 344 I HA 0.197 4.358 4.170 -0.015 0.000 0.290 344 I C 0.578 176.505 176.117 -0.317 0.000 1.008 344 I CA -1.507 59.609 61.300 -0.307 0.000 1.226 344 I CB 0.442 38.228 38.000 -0.357 0.000 1.371 344 I HN -0.095 nan 8.210 nan 0.000 0.468 345 Q N 6.735 126.404 119.800 -0.220 0.000 2.286 345 Q HA -0.024 4.307 4.340 -0.015 0.000 0.290 345 Q C 0.415 176.263 176.000 -0.253 0.000 1.049 345 Q CA 1.000 56.681 55.803 -0.203 0.000 0.923 345 Q CB 0.146 28.815 28.738 -0.115 0.000 1.183 345 Q HN 0.539 nan 8.270 nan 0.000 0.383 346 N N 1.101 119.596 118.700 -0.341 0.000 2.878 346 N HA -0.227 4.504 4.740 -0.015 0.000 0.247 346 N C -1.205 173.917 175.510 -0.646 0.000 1.021 346 N CA 0.948 53.774 53.050 -0.373 0.000 0.873 346 N CB -1.425 37.005 38.487 -0.095 0.000 1.128 346 N HN 0.480 nan 8.380 nan 0.000 0.571 347 L N 1.083 121.819 121.223 -0.811 0.000 2.305 347 L HA 0.518 4.849 4.340 -0.015 0.000 0.284 347 L C -0.910 175.442 176.870 -0.863 0.000 1.013 347 L CA -0.838 53.611 54.840 -0.653 0.000 0.819 347 L CB 0.692 42.469 42.059 -0.470 0.000 1.227 347 L HN 0.049 nan 8.230 nan 0.000 0.417 348 Y N 3.693 123.938 120.300 -0.092 0.000 2.468 348 Y HA 0.733 5.274 4.550 -0.015 0.000 0.342 348 Y C -0.302 175.593 175.900 -0.009 0.000 1.021 348 Y CA -0.932 57.128 58.100 -0.067 0.000 1.079 348 Y CB 2.066 40.502 38.460 -0.041 0.000 1.226 348 Y HN 0.390 nan 8.280 nan 0.000 0.460 349 V N 3.305 123.316 119.914 0.162 0.000 2.656 349 V HA 0.503 4.614 4.120 -0.015 0.000 0.307 349 V C -1.334 174.873 176.094 0.187 0.000 1.051 349 V CA -0.637 61.776 62.300 0.188 0.000 0.893 349 V CB 1.809 33.782 31.823 0.249 0.000 0.999 349 V HN 0.939 nan 8.190 nan 0.000 0.426 350 N N 5.965 124.788 118.700 0.205 0.000 2.491 350 N HA 0.621 5.353 4.740 -0.015 0.000 0.274 350 N C -0.870 174.813 175.510 0.289 0.000 1.023 350 N CA -0.081 53.123 53.050 0.257 0.000 0.902 350 N CB 1.724 40.375 38.487 0.274 0.000 1.267 350 N HN 1.025 nan 8.380 nan 0.000 0.503 351 C N -0.192 119.260 119.300 0.254 0.000 3.266 351 C HA 0.814 5.265 4.460 -0.015 0.000 0.369 351 C C 1.275 176.322 174.990 0.096 0.000 1.580 351 C CA 0.206 59.357 59.018 0.222 0.000 1.165 351 C CB 0.571 28.395 27.740 0.141 0.000 1.835 351 C HN 0.792 nan 8.230 nan 0.000 0.433 352 G N -0.526 108.321 108.800 0.078 0.000 2.189 352 G HA2 -0.315 3.636 3.960 -0.015 0.000 0.267 352 G HA3 -0.315 3.636 3.960 -0.015 0.000 0.267 352 G C 0.285 175.165 174.900 -0.034 0.000 0.975 352 G CA 0.998 46.096 45.100 -0.003 0.000 0.644 352 G HN 1.142 nan 8.290 nan 0.000 0.537 353 W N 0.794 122.121 121.300 0.045 0.000 2.525 353 W HA 0.320 4.970 4.660 -0.017 0.000 0.259 353 W C 2.311 178.864 176.519 0.056 0.000 1.253 353 W CA 1.509 58.889 57.345 0.060 0.000 1.262 353 W CB -0.192 29.343 29.460 0.126 0.000 1.122 353 W HN 0.969 nan 8.180 nan 0.000 0.607 354 G N 1.014 109.945 108.800 0.217 0.000 2.690 354 G HA2 -0.524 3.427 3.960 -0.015 0.000 0.334 354 G HA3 -0.524 3.427 3.960 -0.015 0.000 0.334 354 G C 1.086 176.066 174.900 0.133 0.000 1.250 354 G CA 2.435 47.611 45.100 0.126 0.000 0.994 354 G HN 0.349 nan 8.290 nan 0.000 0.549 355 T N -1.582 113.037 114.554 0.108 0.000 3.129 355 T HA 0.485 4.826 4.350 -0.015 0.000 0.251 355 T C 1.509 176.297 174.700 0.146 0.000 1.117 355 T CA 1.241 63.403 62.100 0.103 0.000 1.034 355 T CB 0.507 69.414 68.868 0.066 0.000 0.968 355 T HN 1.751 nan 8.240 nan 0.000 0.526 356 G N -0.155 108.789 108.800 0.241 0.000 4.379 356 G HA2 0.491 4.442 3.960 -0.015 0.000 0.290 356 G HA3 0.491 4.442 3.960 -0.015 0.000 0.290 356 G C 0.938 176.103 174.900 0.441 0.000 1.065 356 G CA -0.054 45.234 45.100 0.315 0.000 0.833 356 G HN 0.439 nan 8.290 nan 0.000 0.512 357 G N 0.181 109.205 108.800 0.373 0.000 2.712 357 G HA2 -0.003 3.948 3.960 -0.015 0.000 0.212 357 G HA3 -0.003 3.948 3.960 -0.015 0.000 0.212 357 G C 1.231 176.227 174.900 0.160 0.000 1.142 357 G CA 0.310 45.545 45.100 0.224 0.000 0.789 357 G HN 0.336 nan 8.290 nan 0.000 0.535 358 F N 2.838 122.848 119.950 0.100 0.000 2.102 358 F HA -0.104 4.414 4.527 -0.016 0.000 0.298 358 F C 2.765 178.733 175.800 0.279 0.000 1.105 358 F CA 1.982 60.068 58.000 0.143 0.000 1.239 358 F CB -0.067 39.007 39.000 0.122 0.000 0.991 358 F HN 0.251 nan 8.300 nan 0.000 0.474 359 K N -0.448 120.095 120.400 0.240 0.000 2.209 359 K HA -0.032 4.279 4.320 -0.015 0.000 0.204 359 K C 1.915 178.716 176.600 0.335 0.000 1.048 359 K CA 1.526 57.967 56.287 0.255 0.000 0.940 359 K CB -1.057 31.600 32.500 0.261 0.000 0.729 359 K HN 0.343 nan 8.250 nan 0.000 0.451 360 G N 0.523 109.361 108.800 0.063 0.000 3.141 360 G HA2 -0.032 3.919 3.960 -0.015 0.000 0.218 360 G HA3 -0.032 3.919 3.960 -0.015 0.000 0.218 360 G C 0.911 175.376 174.900 -0.725 0.000 1.170 360 G CA 0.071 44.960 45.100 -0.351 0.000 0.769 360 G HN 0.257 nan 8.290 nan 0.000 0.546 361 T N 2.280 116.532 114.554 -0.504 0.000 2.624 361 T HA -0.135 4.206 4.350 -0.015 0.000 0.268 361 T C 0.128 174.422 174.700 -0.676 0.000 1.041 361 T CA 1.766 63.496 62.100 -0.617 0.000 1.159 361 T CB -0.664 67.955 68.868 -0.416 0.000 0.863 361 T HN 0.270 nan 8.240 nan 0.000 0.434 362 P HA 0.033 nan 4.420 nan 0.000 0.216 362 P C 1.742 178.803 177.300 -0.399 0.000 1.153 362 P CA 1.078 63.924 63.100 -0.423 0.000 0.844 362 P CB -0.459 30.863 31.700 -0.631 0.000 0.787 363 G N -0.012 108.532 108.800 -0.426 0.000 2.422 363 G HA2 -0.222 3.729 3.960 -0.015 0.000 0.218 363 G HA3 -0.222 3.729 3.960 -0.015 0.000 0.218 363 G C 1.617 176.334 174.900 -0.305 0.000 1.146 363 G CA 0.914 45.807 45.100 -0.346 0.000 0.769 363 G HN 0.302 nan 8.290 nan 0.000 0.547 364 A N 0.969 123.498 122.820 -0.485 0.000 1.855 364 A HA 0.186 4.497 4.320 -0.015 0.000 0.215 364 A C 2.731 180.130 177.584 -0.308 0.000 1.191 364 A CA 2.061 53.835 52.037 -0.438 0.000 0.613 364 A CB -1.150 17.163 19.000 -1.144 0.000 0.829 364 A HN 0.501 nan 8.150 nan 0.000 0.442 365 G N -1.203 107.400 108.800 -0.328 0.000 2.440 365 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.218 365 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.218 365 G C 1.487 176.328 174.900 -0.097 0.000 1.154 365 G CA 1.203 46.253 45.100 -0.083 0.000 0.767 365 G HN 0.481 nan 8.290 nan 0.000 0.552 366 F N 2.603 122.140 119.950 -0.689 0.000 2.075 366 F HA -0.164 4.354 4.527 -0.015 0.000 0.297 366 F C 3.096 178.654 175.800 -0.402 0.000 1.113 366 F CA 2.648 60.095 58.000 -0.921 0.000 1.218 366 F CB -0.613 37.742 39.000 -1.076 0.000 0.984 366 F HN 0.228 nan 8.300 nan 0.000 0.472 367 T N -1.088 113.332 114.554 -0.224 0.000 2.857 367 T HA -0.169 4.172 4.350 -0.015 0.000 0.266 367 T C 1.883 176.499 174.700 -0.141 0.000 1.048 367 T CA 1.225 63.203 62.100 -0.204 0.000 1.139 367 T CB -0.890 67.937 68.868 -0.069 0.000 0.874 367 T HN 0.292 nan 8.240 nan 0.000 0.455 368 L N 1.814 122.964 121.223 -0.123 0.000 2.056 368 L HA 0.335 4.666 4.340 -0.015 0.000 0.207 368 L C 2.833 179.594 176.870 -0.182 0.000 1.078 368 L CA 1.606 56.383 54.840 -0.105 0.000 0.749 368 L CB -1.292 40.735 42.059 -0.054 0.000 0.901 368 L HN 0.344 nan 8.230 nan 0.000 0.433 369 A N -1.291 121.428 122.820 -0.169 0.000 1.883 369 A HA -0.300 4.011 4.320 -0.015 0.000 0.217 369 A C 2.422 179.751 177.584 -0.424 0.000 1.186 369 A CA 1.807 53.723 52.037 -0.201 0.000 0.624 369 A CB -1.149 17.847 19.000 -0.006 0.000 0.822 369 A HN 0.705 nan 8.150 nan 0.000 0.444 370 H N 0.043 118.852 119.070 -0.435 0.000 2.353 370 H HA -0.107 4.440 4.556 -0.015 0.000 0.300 370 H C 1.998 177.088 175.328 -0.397 0.000 1.090 370 H CA 2.104 57.889 56.048 -0.439 0.000 1.327 370 H CB -0.263 29.350 29.762 -0.249 0.000 1.383 370 H HN 0.437 nan 8.280 nan 0.000 0.508 371 T N 1.381 115.833 114.554 -0.170 0.000 2.746 371 T HA -0.079 4.262 4.350 -0.015 0.000 0.267 371 T C 2.393 176.725 174.700 -0.614 0.000 1.039 371 T CA 1.315 63.270 62.100 -0.242 0.000 1.142 371 T CB -0.155 68.611 68.868 -0.170 0.000 0.866 371 T HN 0.260 nan 8.240 nan 0.000 0.444 372 I N 1.434 121.556 120.570 -0.748 0.000 2.113 372 I HA -0.198 3.963 4.170 -0.015 0.000 0.238 372 I C 2.996 178.760 176.117 -0.588 0.000 1.070 372 I CA 1.282 62.021 61.300 -0.935 0.000 1.332 372 I CB -0.567 37.105 38.000 -0.546 0.000 1.044 372 I HN 0.192 nan 8.210 nan 0.000 0.402 373 A N 0.718 123.191 122.820 -0.578 0.000 1.908 373 A HA -0.209 4.102 4.320 -0.015 0.000 0.218 373 A C 1.951 179.311 177.584 -0.373 0.000 1.181 373 A CA 2.023 53.757 52.037 -0.504 0.000 0.627 373 A CB -0.607 17.873 19.000 -0.868 0.000 0.818 373 A HN 0.512 nan 8.150 nan 0.000 0.445 374 N N -1.194 117.248 118.700 -0.429 0.000 2.299 374 N HA 0.013 4.744 4.740 -0.015 0.000 0.187 374 N C -0.140 175.283 175.510 -0.145 0.000 1.099 374 N CA 0.843 53.727 53.050 -0.276 0.000 0.867 374 N CB 0.301 38.578 38.487 -0.350 0.000 0.974 374 N HN 0.477 nan 8.380 nan 0.000 0.477 375 D N 1.772 122.085 120.400 -0.146 0.000 2.882 375 D HA -0.197 4.435 4.640 -0.015 0.000 0.229 375 D C -0.785 175.541 176.300 0.044 0.000 1.167 375 D CA 1.125 55.148 54.000 0.037 0.000 0.759 375 D CB -1.048 39.803 40.800 0.084 0.000 1.088 375 D HN 0.723 nan 8.370 nan 0.000 0.425 376 E N -1.820 118.376 120.200 -0.007 0.000 2.335 376 E HA 0.544 4.885 4.350 -0.015 0.000 0.280 376 E C -3.052 173.588 176.600 0.067 0.000 0.918 376 E CA -1.915 54.504 56.400 0.032 0.000 0.765 376 E CB 2.064 31.778 29.700 0.024 0.000 1.218 376 E HN -0.062 nan 8.360 nan 0.000 0.425 377 P HA -0.039 nan 4.420 nan 0.000 0.272 377 P C -0.568 176.780 177.300 0.080 0.000 1.223 377 P CA -0.104 63.045 63.100 0.081 0.000 0.784 377 P CB 0.650 32.380 31.700 0.050 0.000 0.923 378 H N 1.250 120.271 119.070 -0.082 0.000 2.607 378 H HA 0.019 4.566 4.556 -0.015 0.000 0.367 378 H C 1.190 176.431 175.328 -0.145 0.000 1.181 378 H CA 0.154 55.994 56.048 -0.346 0.000 1.402 378 H CB 1.146 30.622 29.762 -0.477 0.000 1.474 378 H HN 0.451 nan 8.280 nan 0.000 0.596 379 E N 2.633 122.602 120.200 -0.384 0.000 2.130 379 E HA -0.155 4.186 4.350 -0.015 0.000 0.196 379 E C 2.119 178.783 176.600 0.107 0.000 0.998 379 E CA 1.548 57.881 56.400 -0.111 0.000 0.806 379 E CB -0.209 29.391 29.700 -0.168 0.000 0.738 379 E HN 0.719 nan 8.360 nan 0.000 0.459 380 L N 0.759 122.208 121.223 0.376 0.000 2.141 380 L HA -0.130 4.201 4.340 -0.015 0.000 0.209 380 L C 1.899 178.903 176.870 0.223 0.000 1.094 380 L CA 1.374 56.359 54.840 0.242 0.000 0.763 380 L CB -0.633 41.524 42.059 0.163 0.000 0.908 380 L HN 0.355 nan 8.230 nan 0.000 0.437 381 N N -0.234 118.583 118.700 0.195 0.000 2.236 381 N HA -0.113 4.618 4.740 -0.015 0.000 0.196 381 N C 1.503 177.099 175.510 0.143 0.000 1.114 381 N CA 0.094 53.279 53.050 0.226 0.000 0.859 381 N CB 0.032 38.593 38.487 0.123 0.000 0.982 381 N HN 0.274 nan 8.380 nan 0.000 0.493 382 K N 1.806 122.239 120.400 0.055 0.000 2.113 382 K HA -0.067 4.244 4.320 -0.015 0.000 0.208 382 K C -0.850 175.681 176.600 -0.116 0.000 1.047 382 K CA 1.401 57.673 56.287 -0.025 0.000 0.928 382 K CB -0.559 31.911 32.500 -0.050 0.000 0.716 382 K HN 0.138 nan 8.250 nan 0.000 0.446 383 P HA -0.070 nan 4.420 nan 0.000 0.223 383 P C -0.116 176.789 177.300 -0.658 0.000 1.151 383 P CA 0.882 63.683 63.100 -0.498 0.000 0.787 383 P CB 0.116 31.399 31.700 -0.694 0.000 0.788 384 F N 0.028 119.881 119.950 -0.161 0.000 2.980 384 F HA 0.193 4.711 4.527 -0.015 0.000 0.299 384 F C 1.249 176.973 175.800 -0.128 0.000 1.211 384 F CA -0.580 57.304 58.000 -0.193 0.000 1.328 384 F CB -0.817 38.033 39.000 -0.249 0.000 1.154 384 F HN -0.150 nan 8.300 nan 0.000 0.528 385 S N -0.999 114.681 115.700 -0.034 0.000 2.693 385 S HA 0.434 4.895 4.470 -0.015 0.000 0.276 385 S C 1.085 175.709 174.600 0.040 0.000 1.192 385 S CA -0.732 57.474 58.200 0.009 0.000 0.994 385 S CB 1.214 64.401 63.200 -0.022 0.000 1.012 385 S HN 0.380 nan 8.310 nan 0.000 0.550 386 L N 0.307 121.588 121.223 0.097 0.000 2.217 386 L HA -0.012 4.319 4.340 -0.015 0.000 0.211 386 L C 2.289 179.262 176.870 0.172 0.000 1.107 386 L CA 1.085 56.042 54.840 0.195 0.000 0.783 386 L CB -0.565 41.592 42.059 0.163 0.000 0.919 386 L HN 0.672 nan 8.230 nan 0.000 0.442 387 E N 0.123 120.363 120.200 0.066 0.000 2.265 387 E HA -0.209 4.132 4.350 -0.015 0.000 0.196 387 E C 1.990 178.591 176.600 0.001 0.000 0.996 387 E CA 0.694 57.120 56.400 0.043 0.000 0.832 387 E CB -0.266 29.442 29.700 0.015 0.000 0.756 387 E HN 0.466 nan 8.360 nan 0.000 0.491 388 R N -0.039 120.396 120.500 -0.109 0.000 2.159 388 R HA -0.112 4.219 4.340 -0.015 0.000 0.237 388 R C 1.255 177.372 176.300 -0.306 0.000 1.131 388 R CA 1.292 57.250 56.100 -0.237 0.000 0.982 388 R CB -0.636 29.407 30.300 -0.428 0.000 0.868 388 R HN 0.113 nan 8.270 nan 0.000 0.453 389 F N 1.121 121.067 119.950 -0.007 0.000 2.661 389 F HA 0.101 4.620 4.527 -0.013 0.000 0.298 389 F C 2.311 178.107 175.800 -0.007 0.000 1.137 389 F CA 0.866 58.861 58.000 -0.009 0.000 1.454 389 F CB 0.011 39.011 39.000 0.000 0.000 1.103 389 F HN 0.215 nan 8.300 nan 0.000 0.577 390 E N -0.207 120.060 120.200 0.112 0.000 2.244 390 E HA -0.087 4.254 4.350 -0.015 0.000 0.196 390 E C 2.108 178.718 176.600 0.016 0.000 0.939 390 E CA 1.098 57.540 56.400 0.070 0.000 0.884 390 E CB 0.107 29.847 29.700 0.066 0.000 0.850 390 E HN 0.350 nan 8.360 nan 0.000 0.481 391 T N -3.011 111.542 114.554 -0.003 0.000 3.023 391 T HA 0.161 4.502 4.350 -0.015 0.000 0.266 391 T C 1.535 176.114 174.700 -0.201 0.000 1.093 391 T CA 0.844 62.919 62.100 -0.043 0.000 1.129 391 T CB 0.355 69.292 68.868 0.115 0.000 0.899 391 T HN 0.295 nan 8.240 nan 0.000 0.491 392 G N 1.174 109.872 108.800 -0.170 0.000 2.157 392 G HA2 -0.202 3.749 3.960 -0.015 0.000 0.239 392 G HA3 -0.202 3.749 3.960 -0.015 0.000 0.239 392 G C 0.050 174.781 174.900 -0.282 0.000 0.982 392 G CA 0.021 45.002 45.100 -0.199 0.000 0.650 392 G HN 0.672 nan 8.290 nan 0.000 0.527 393 H N 0.446 119.431 119.070 -0.143 0.000 2.970 393 H HA 0.383 4.930 4.556 -0.015 0.000 0.226 393 H C 0.888 176.022 175.328 -0.323 0.000 1.909 393 H CA -0.086 55.859 56.048 -0.173 0.000 1.388 393 H CB -0.050 29.613 29.762 -0.165 0.000 1.773 393 H HN 0.209 nan 8.280 nan 0.000 0.559 394 L N 1.353 122.426 121.223 -0.250 0.000 2.453 394 L HA 0.152 4.483 4.340 -0.015 0.000 0.261 394 L C 0.961 177.414 176.870 -0.694 0.000 1.179 394 L CA 0.177 54.771 54.840 -0.410 0.000 0.813 394 L CB 0.698 42.621 42.059 -0.227 0.000 1.110 394 L HN 0.332 nan 8.230 nan 0.000 0.466 395 I N 1.266 121.347 120.570 -0.816 0.000 2.668 395 I HA 0.167 4.328 4.170 -0.015 0.000 0.276 395 I C -0.924 174.621 176.117 -0.954 0.000 1.139 395 I CA -0.724 59.742 61.300 -1.390 0.000 1.133 395 I CB 0.590 38.072 38.000 -0.863 0.000 1.327 395 I HN 0.521 nan 8.210 nan 0.000 0.520 396 D N 5.172 125.110 120.400 -0.771 0.000 2.382 396 D HA 0.099 4.730 4.640 -0.015 0.000 0.259 396 D C 0.583 176.884 176.300 0.002 0.000 1.224 396 D CA 0.340 54.227 54.000 -0.188 0.000 0.894 396 D CB 0.867 41.781 40.800 0.190 0.000 1.127 396 D HN 0.340 nan 8.370 nan 0.000 0.487 397 E N 1.380 121.528 120.200 -0.087 0.000 2.968 397 E HA 0.012 4.353 4.350 -0.015 0.000 0.202 397 E C 0.708 177.372 176.600 0.107 0.000 0.979 397 E CA -0.326 56.153 56.400 0.132 0.000 1.192 397 E CB 0.241 30.107 29.700 0.277 0.000 1.059 397 E HN 0.520 nan 8.360 nan 0.000 0.470 398 H N 0.324 119.532 119.070 0.229 0.000 2.319 398 H HA -0.135 4.412 4.556 -0.015 0.000 0.297 398 H C 2.052 177.510 175.328 0.217 0.000 1.097 398 H CA 1.902 58.119 56.048 0.281 0.000 1.285 398 H CB -0.191 29.702 29.762 0.219 0.000 1.368 398 H HN 0.312 nan 8.280 nan 0.000 0.495 399 G N 0.252 109.205 108.800 0.254 0.000 2.404 399 G HA2 -0.137 3.814 3.960 -0.015 0.000 0.215 399 G HA3 -0.137 3.814 3.960 -0.015 0.000 0.215 399 G C 1.973 176.916 174.900 0.072 0.000 1.174 399 G CA 1.118 46.304 45.100 0.144 0.000 0.780 399 G HN 0.520 nan 8.290 nan 0.000 0.537 400 A N 0.993 123.818 122.820 0.008 0.000 2.067 400 A HA 0.376 4.687 4.320 -0.015 0.000 0.219 400 A C 2.708 180.115 177.584 -0.295 0.000 1.158 400 A CA 1.804 53.704 52.037 -0.229 0.000 0.661 400 A CB -0.529 18.219 19.000 -0.420 0.000 0.801 400 A HN 0.731 nan 8.150 nan 0.000 0.452 401 A N -0.864 121.938 122.820 -0.030 0.000 1.978 401 A HA 0.210 4.521 4.320 -0.015 0.000 0.220 401 A C 1.946 179.560 177.584 0.049 0.000 1.170 401 A CA 1.823 53.900 52.037 0.066 0.000 0.636 401 A CB -0.925 18.158 19.000 0.139 0.000 0.810 401 A HN 2.080 nan 8.150 nan 0.000 0.448 402 A N -2.924 119.948 122.820 0.085 0.000 2.816 402 A HA -0.097 4.214 4.320 -0.015 0.000 0.270 402 A C 0.296 178.069 177.584 0.316 0.000 1.413 402 A CA 1.043 53.172 52.037 0.153 0.000 0.866 402 A CB -2.300 16.744 19.000 0.073 0.000 1.032 402 A HN 1.129 nan 8.150 nan 0.000 0.642 403 V N -0.368 119.731 119.914 0.309 0.000 2.482 403 V HA 0.674 4.786 4.120 -0.015 0.000 0.295 403 V C 0.688 177.017 176.094 0.391 0.000 1.026 403 V CA -0.598 61.978 62.300 0.459 0.000 0.856 403 V CB 1.427 33.416 31.823 0.276 0.000 1.001 403 V HN 1.518 nan 8.190 nan 0.000 0.424 404 A N 5.636 128.619 122.820 0.271 0.000 2.540 404 A HA 0.539 4.850 4.320 -0.015 0.000 0.239 404 A C 0.232 177.930 177.584 0.189 0.000 1.061 404 A CA 0.526 52.569 52.037 0.010 0.000 0.758 404 A CB -0.175 18.706 19.000 -0.199 0.000 0.991 404 A HN 1.254 nan 8.150 nan 0.000 0.502 405 H N 0.000 119.040 119.070 -0.050 0.000 2.539 405 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 405 H CA 0.000 56.003 56.048 -0.074 0.000 1.023 405 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496