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 3l2g_1_D DATA FIRST_RESID 6 DATA SEQUENCE QDYFVKNRVG HSKPWESGKF KAADNFPDLS KHNNVMASQL TKELYEKYWD DATA SEQUENCE KVTPNGVTFD KCIQTGVDNP GNKFYGKKTG CVFGDEYSYE CYKEFFDKCI DATA SEQUENCE EEIHHFKPSD KHPAPDLDHN KLVGGVFEDK YVKSCRIRCG RSVKGVCLPP DATA SEQUENCE AMSRAERRLV EKVVSDALGG LKGDLAGKYY PLTTMNEKDQ EQLIEDHFLF DATA SEQUENCE EKPTGALLTT SGCARDWPDG RGIWHNNEKN FLVWINEEDH IRVISMQKGG DATA SEQUENCE DLKAVFSRFA RGLLEVERLM KECGHGLMHN DRLGYICTCP TNMGTVVRAS DATA SEQUENCE VHLRLAFLEK HPRFDEMLGK LRLGKRGTGG ESSLATDSTY DISNWARLGK DATA SEQUENCE SERELVQVLV DGVNLLIACD KKLEAGQSID DMIPK 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.120 176.000 0.201 0.000 1.003 6 Q CA 0.000 55.928 55.803 0.208 0.000 1.022 6 Q CB 0.000 28.823 28.738 0.142 0.000 1.108 7 D N 0.058 120.552 120.400 0.155 0.000 2.117 7 D HA -0.156 4.484 4.640 0.000 0.000 0.197 7 D C 1.807 178.200 176.300 0.156 0.000 0.987 7 D CA 1.630 55.705 54.000 0.124 0.000 0.829 7 D CB -0.216 40.649 40.800 0.108 0.000 0.961 7 D HN 0.385 nan 8.370 nan 0.000 0.460 8 Y N -0.629 119.725 120.300 0.089 0.000 2.163 8 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 8 Y C 2.008 177.990 175.900 0.138 0.000 1.136 8 Y CA 1.580 59.736 58.100 0.093 0.000 1.147 8 Y CB -0.359 38.153 38.460 0.087 0.000 0.987 8 Y HN 0.094 nan 8.280 nan 0.000 0.509 9 F N -0.694 119.317 119.950 0.101 0.000 2.126 9 F HA -0.276 4.251 4.527 0.000 0.000 0.299 9 F C 1.993 177.779 175.800 -0.023 0.000 1.096 9 F CA 1.467 59.486 58.000 0.030 0.000 1.255 9 F CB -0.376 38.660 39.000 0.061 0.000 0.997 9 F HN -0.126 nan 8.300 nan 0.000 0.479 10 V N 1.606 121.432 119.914 -0.148 0.000 2.295 10 V HA -0.327 3.793 4.120 0.000 0.000 0.246 10 V C 2.070 178.043 176.094 -0.200 0.000 1.049 10 V CA 2.385 64.544 62.300 -0.235 0.000 1.024 10 V CB -0.827 30.946 31.823 -0.083 0.000 0.648 10 V HN 0.430 nan 8.190 nan 0.000 0.447 11 K N 0.062 120.372 120.400 -0.149 0.000 2.611 11 K HA 0.002 4.322 4.320 0.000 0.000 0.193 11 K C 0.801 177.288 176.600 -0.188 0.000 1.026 11 K CA 0.891 57.096 56.287 -0.137 0.000 1.063 11 K CB -0.165 32.275 32.500 -0.100 0.000 0.839 11 K HN 0.341 nan 8.250 nan 0.000 0.505 12 N N 1.191 119.747 118.700 -0.240 0.000 2.197 12 N HA 0.047 4.787 4.740 0.000 0.000 0.228 12 N C 0.762 176.153 175.510 -0.197 0.000 1.212 12 N CA -0.084 52.838 53.050 -0.213 0.000 0.883 12 N CB 0.403 38.755 38.487 -0.224 0.000 1.107 12 N HN 0.296 nan 8.380 nan 0.000 0.519 13 R N 0.969 121.320 120.500 -0.249 0.000 2.134 13 R HA -0.155 4.185 4.340 0.000 0.000 0.248 13 R C 1.363 177.566 176.300 -0.162 0.000 1.143 13 R CA 1.789 57.741 56.100 -0.247 0.000 0.957 13 R CB -0.268 29.917 30.300 -0.192 0.000 0.867 13 R HN -0.085 nan 8.270 nan 0.000 0.441 14 V N -0.561 119.267 119.914 -0.143 0.000 2.252 14 V HA -0.192 3.928 4.120 0.000 0.000 0.249 14 V C 1.886 177.796 176.094 -0.308 0.000 1.056 14 V CA 2.207 64.381 62.300 -0.210 0.000 1.022 14 V CB -0.990 30.723 31.823 -0.183 0.000 0.641 14 V HN 0.819 nan 8.190 nan 0.000 0.445 15 G N -1.343 107.338 108.800 -0.197 0.000 2.176 15 G HA2 -0.208 3.752 3.960 0.000 0.000 0.232 15 G HA3 -0.208 3.752 3.960 0.000 0.000 0.232 15 G C -0.043 174.864 174.900 0.010 0.000 0.986 15 G CA 0.172 45.212 45.100 -0.099 0.000 0.643 15 G HN 0.677 nan 8.290 nan 0.000 0.522 16 H N 0.602 119.674 119.070 0.004 0.000 2.533 16 H HA 0.648 5.204 4.556 0.000 0.000 0.343 16 H C 1.059 176.359 175.328 -0.047 0.000 1.160 16 H CA -0.442 55.601 56.048 -0.008 0.000 1.218 16 H CB 1.514 31.280 29.762 0.007 0.000 1.566 16 H HN 0.403 nan 8.280 nan 0.000 0.522 17 S N 1.578 117.321 115.700 0.073 0.000 2.589 17 S HA -0.015 4.455 4.470 0.000 0.000 0.256 17 S C -0.201 174.276 174.600 -0.205 0.000 1.383 17 S CA -0.268 57.899 58.200 -0.056 0.000 0.983 17 S CB 0.359 63.531 63.200 -0.046 0.000 0.908 17 S HN 0.694 nan 8.310 nan 0.000 0.572 18 K N 1.184 121.328 120.400 -0.426 0.000 2.626 18 K HA 0.296 4.616 4.320 0.000 0.000 0.223 18 K C -2.369 173.622 176.600 -1.016 0.000 0.992 18 K CA -1.838 53.798 56.287 -1.086 0.000 1.024 18 K CB 1.752 33.471 32.500 -1.303 0.000 1.225 18 K HN 0.432 nan 8.250 nan 0.000 0.498 19 P HA -0.154 nan 4.420 nan 0.000 0.226 19 P C 0.388 177.707 177.300 0.032 0.000 1.146 19 P CA 0.925 64.001 63.100 -0.041 0.000 0.773 19 P CB -0.020 31.799 31.700 0.199 0.000 0.772 20 W N 1.639 122.743 121.300 -0.327 0.000 2.630 20 W HA 0.115 4.775 4.660 0.000 0.000 0.271 20 W C 1.973 178.381 176.519 -0.184 0.000 1.244 20 W CA 0.500 57.508 57.345 -0.562 0.000 1.353 20 W CB -1.240 27.402 29.460 -1.363 0.000 1.080 20 W HN -0.014 nan 8.180 nan 0.000 0.594 21 E N 0.899 120.856 120.200 -0.404 0.000 2.001 21 E HA -0.187 4.163 4.350 0.000 0.000 0.193 21 E C 2.049 178.637 176.600 -0.021 0.000 0.994 21 E CA 1.657 57.993 56.400 -0.106 0.000 0.815 21 E CB -1.151 28.436 29.700 -0.188 0.000 0.770 21 E HN 0.113 nan 8.360 nan 0.000 0.453 22 S N -0.482 115.187 115.700 -0.052 0.000 2.547 22 S HA 0.064 4.534 4.470 0.000 0.000 0.235 22 S C 1.237 175.840 174.600 0.005 0.000 0.980 22 S CA 0.893 59.086 58.200 -0.012 0.000 0.941 22 S CB -0.481 62.707 63.200 -0.020 0.000 0.763 22 S HN 0.688 nan 8.310 nan 0.000 0.532 23 G N 1.385 110.209 108.800 0.039 0.000 2.132 23 G HA2 -0.261 3.699 3.960 0.000 0.000 0.234 23 G HA3 -0.261 3.699 3.960 0.000 0.000 0.234 23 G C 0.587 175.487 174.900 0.001 0.000 0.989 23 G CA 0.545 45.680 45.100 0.058 0.000 0.676 23 G HN 0.646 nan 8.290 nan 0.000 0.522 24 K N -1.017 119.317 120.400 -0.109 0.000 2.352 24 K HA 0.490 4.810 4.320 0.000 0.000 0.194 24 K C 0.397 176.735 176.600 -0.435 0.000 1.038 24 K CA 0.011 56.100 56.287 -0.329 0.000 1.023 24 K CB 0.377 32.562 32.500 -0.525 0.000 0.840 24 K HN 0.266 nan 8.250 nan 0.000 0.519 25 F N 2.476 122.529 119.950 0.172 0.000 2.507 25 F HA 0.410 4.937 4.527 0.000 0.000 0.327 25 F C 0.127 176.113 175.800 0.310 0.000 1.068 25 F CA -1.186 56.948 58.000 0.224 0.000 0.965 25 F CB 1.473 40.640 39.000 0.278 0.000 1.192 25 F HN -0.239 nan 8.300 nan 0.000 0.476 26 K N 0.364 121.001 120.400 0.395 0.000 2.177 26 K HA 0.750 5.070 4.320 0.000 0.000 0.238 26 K C 0.675 177.237 176.600 -0.062 0.000 1.015 26 K CA -0.542 55.895 56.287 0.251 0.000 0.922 26 K CB 0.841 33.402 32.500 0.103 0.000 1.127 26 K HN 0.568 nan 8.250 nan 0.000 0.469 27 A N 0.980 123.489 122.820 -0.518 0.000 1.908 27 A HA -0.204 4.116 4.320 0.000 0.000 0.218 27 A C 2.261 179.559 177.584 -0.477 0.000 1.181 27 A CA 2.213 53.445 52.037 -1.342 0.000 0.627 27 A CB -1.299 16.968 19.000 -1.222 0.000 0.818 27 A HN 0.799 nan 8.150 nan 0.000 0.445 28 A N -0.131 122.545 122.820 -0.240 0.000 2.076 28 A HA -0.178 4.142 4.320 0.000 0.000 0.220 28 A C 1.572 179.137 177.584 -0.031 0.000 1.160 28 A CA 1.893 53.858 52.037 -0.121 0.000 0.653 28 A CB -0.534 18.405 19.000 -0.102 0.000 0.801 28 A HN 0.488 nan 8.150 nan 0.000 0.455 29 D N -0.852 119.545 120.400 -0.005 0.000 2.224 29 D HA -0.060 4.580 4.640 0.000 0.000 0.205 29 D C 1.345 177.648 176.300 0.005 0.000 0.965 29 D CA 1.107 55.144 54.000 0.062 0.000 0.852 29 D CB -0.234 40.700 40.800 0.224 0.000 0.947 29 D HN 0.507 nan 8.370 nan 0.000 0.494 30 N N -0.953 117.752 118.700 0.008 0.000 2.205 30 N HA 0.032 4.772 4.740 0.000 0.000 0.201 30 N C -0.442 175.028 175.510 -0.068 0.000 1.128 30 N CA -0.367 52.712 53.050 0.048 0.000 0.867 30 N CB 0.149 38.827 38.487 0.318 0.000 0.996 30 N HN -0.106 nan 8.380 nan 0.000 0.503 31 F N 2.960 122.720 119.950 -0.316 0.000 2.563 31 F HA 0.226 4.753 4.527 0.000 0.000 0.363 31 F C -1.736 173.840 175.800 -0.374 0.000 1.123 31 F CA -1.990 55.675 58.000 -0.557 0.000 1.307 31 F CB 0.293 39.069 39.000 -0.374 0.000 1.115 31 F HN 0.106 nan 8.300 nan 0.000 0.592 32 P HA 0.093 nan 4.420 nan 0.000 0.277 32 P C -1.384 175.520 177.300 -0.660 0.000 1.240 32 P CA -0.406 62.266 63.100 -0.715 0.000 0.798 32 P CB 0.967 32.227 31.700 -0.732 0.000 0.979 33 D N 2.065 122.262 120.400 -0.337 0.000 2.347 33 D HA 0.173 4.813 4.640 0.000 0.000 0.235 33 D C 0.180 176.370 176.300 -0.183 0.000 1.149 33 D CA -0.229 53.660 54.000 -0.186 0.000 0.850 33 D CB 0.149 40.911 40.800 -0.063 0.000 1.061 33 D HN 0.233 nan 8.370 nan 0.000 0.487 34 L N 2.956 124.067 121.223 -0.187 0.000 3.168 34 L HA 0.136 4.476 4.340 0.000 0.000 0.277 34 L C 1.783 178.718 176.870 0.108 0.000 1.245 34 L CA -0.333 54.403 54.840 -0.174 0.000 1.035 34 L CB 0.183 42.010 42.059 -0.387 0.000 1.399 34 L HN 0.219 nan 8.230 nan 0.000 0.580 35 S N 1.086 116.847 115.700 0.101 0.000 2.372 35 S HA -0.218 4.252 4.470 0.000 0.000 0.227 35 S C 1.651 176.308 174.600 0.095 0.000 1.044 35 S CA 1.790 60.041 58.200 0.084 0.000 1.050 35 S CB -0.087 63.146 63.200 0.056 0.000 0.901 35 S HN 0.500 nan 8.310 nan 0.000 0.447 36 K N -0.014 120.455 120.400 0.116 0.000 2.372 36 K HA 0.199 4.519 4.320 0.000 0.000 0.200 36 K C -0.426 176.165 176.600 -0.014 0.000 1.022 36 K CA -0.074 56.227 56.287 0.024 0.000 1.125 36 K CB 0.290 32.764 32.500 -0.044 0.000 0.855 36 K HN 0.388 nan 8.250 nan 0.000 0.524 37 H N 0.723 119.785 119.070 -0.014 0.000 2.629 37 H HA 0.156 4.712 4.556 0.000 0.000 0.357 37 H C -0.202 175.130 175.328 0.007 0.000 1.121 37 H CA 0.026 56.068 56.048 -0.009 0.000 1.406 37 H CB 0.617 30.367 29.762 -0.019 0.000 1.456 37 H HN -0.109 nan 8.280 nan 0.000 0.579 38 N N 2.279 121.048 118.700 0.115 0.000 2.716 38 N HA 0.129 4.869 4.740 0.000 0.000 0.253 38 N C -1.827 173.742 175.510 0.098 0.000 1.170 38 N CA -0.756 52.347 53.050 0.088 0.000 0.807 38 N CB -0.132 38.385 38.487 0.050 0.000 1.183 38 N HN 0.836 nan 8.380 nan 0.000 0.524 39 N N -0.715 118.052 118.700 0.112 0.000 2.961 39 N HA 0.188 4.928 4.740 0.000 0.000 0.245 39 N C 0.328 175.903 175.510 0.108 0.000 1.404 39 N CA -0.802 52.314 53.050 0.110 0.000 0.880 39 N CB 0.476 39.031 38.487 0.113 0.000 1.461 39 N HN -0.187 nan 8.380 nan 0.000 0.510 40 V N -0.187 119.794 119.914 0.112 0.000 2.231 40 V HA -0.300 3.820 4.120 0.000 0.000 0.250 40 V C 2.470 178.628 176.094 0.107 0.000 1.058 40 V CA 2.301 64.665 62.300 0.105 0.000 1.022 40 V CB -0.791 31.094 31.823 0.103 0.000 0.640 40 V HN 0.845 nan 8.190 nan 0.000 0.445 41 M N 0.570 120.251 119.600 0.134 0.000 2.106 41 M HA -0.227 4.253 4.480 0.000 0.000 0.259 41 M C 2.082 178.487 176.300 0.175 0.000 1.068 41 M CA 2.790 58.221 55.300 0.219 0.000 1.100 41 M CB -0.919 31.792 32.600 0.185 0.000 1.351 41 M HN 0.398 nan 8.290 nan 0.000 0.404 42 A N -1.091 121.784 122.820 0.092 0.000 1.930 42 A HA -0.054 4.266 4.320 0.000 0.000 0.215 42 A C 2.183 179.818 177.584 0.084 0.000 1.176 42 A CA 1.767 53.828 52.037 0.040 0.000 0.632 42 A CB -0.743 18.277 19.000 0.033 0.000 0.819 42 A HN 0.611 nan 8.150 nan 0.000 0.445 43 S N -0.094 115.665 115.700 0.099 0.000 2.423 43 S HA -0.090 4.380 4.470 0.000 0.000 0.231 43 S C 1.765 176.433 174.600 0.113 0.000 1.014 43 S CA 1.126 59.383 58.200 0.095 0.000 0.965 43 S CB -0.086 63.164 63.200 0.082 0.000 0.785 43 S HN 0.589 nan 8.310 nan 0.000 0.495 44 Q N -0.048 119.837 119.800 0.142 0.000 2.352 44 Q HA 0.328 4.668 4.340 0.000 0.000 0.212 44 Q C 0.179 176.348 176.000 0.283 0.000 0.888 44 Q CA -0.041 55.855 55.803 0.155 0.000 0.934 44 Q CB -0.127 28.641 28.738 0.049 0.000 1.093 44 Q HN 0.397 nan 8.270 nan 0.000 0.523 45 L N 2.190 123.622 121.223 0.348 0.000 2.326 45 L HA 0.294 4.634 4.340 0.000 0.000 0.278 45 L C 0.060 177.131 176.870 0.334 0.000 1.092 45 L CA 0.181 55.273 54.840 0.419 0.000 0.810 45 L CB 1.226 43.483 42.059 0.330 0.000 1.153 45 L HN 0.065 nan 8.230 nan 0.000 0.439 46 T N 0.348 115.090 114.554 0.313 0.000 2.926 46 T HA 0.429 4.779 4.350 0.000 0.000 0.289 46 T C 0.801 175.538 174.700 0.062 0.000 1.054 46 T CA -0.800 61.406 62.100 0.176 0.000 1.015 46 T CB 1.320 70.240 68.868 0.086 0.000 1.167 46 T HN 0.641 nan 8.240 nan 0.000 0.526 47 K N 0.148 120.374 120.400 -0.289 0.000 2.147 47 K HA -0.114 4.206 4.320 0.000 0.000 0.205 47 K C 2.002 178.451 176.600 -0.252 0.000 1.049 47 K CA 1.388 57.299 56.287 -0.626 0.000 0.936 47 K CB -0.001 32.136 32.500 -0.605 0.000 0.722 47 K HN 0.752 nan 8.250 nan 0.000 0.446 48 E N 1.264 121.380 120.200 -0.140 0.000 2.086 48 E HA -0.071 4.279 4.350 0.000 0.000 0.190 48 E C 2.068 178.606 176.600 -0.104 0.000 0.975 48 E CA 0.299 56.632 56.400 -0.113 0.000 0.813 48 E CB 0.143 29.792 29.700 -0.086 0.000 0.768 48 E HN 0.224 nan 8.360 nan 0.000 0.457 49 L N 0.403 121.612 121.223 -0.023 0.000 2.131 49 L HA -0.185 4.155 4.340 0.000 0.000 0.210 49 L C 2.490 179.309 176.870 -0.086 0.000 1.092 49 L CA 1.165 55.991 54.840 -0.023 0.000 0.759 49 L CB -0.400 41.776 42.059 0.195 0.000 0.903 49 L HN 0.273 nan 8.230 nan 0.000 0.435 50 Y N 0.542 120.802 120.300 -0.067 0.000 2.184 50 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 50 Y C 2.663 178.471 175.900 -0.153 0.000 1.129 50 Y CA 1.468 59.550 58.100 -0.031 0.000 1.144 50 Y CB -0.022 38.591 38.460 0.255 0.000 0.995 50 Y HN 0.077 nan 8.280 nan 0.000 0.513 51 E N 1.193 121.265 120.200 -0.213 0.000 2.267 51 E HA -0.263 4.087 4.350 0.000 0.000 0.197 51 E C 1.866 178.350 176.600 -0.193 0.000 0.998 51 E CA 1.266 57.476 56.400 -0.316 0.000 0.830 51 E CB -0.189 29.380 29.700 -0.219 0.000 0.751 51 E HN 0.564 nan 8.360 nan 0.000 0.491 52 K N -1.295 118.918 120.400 -0.312 0.000 2.305 52 K HA -0.080 4.240 4.320 0.000 0.000 0.199 52 K C 1.233 177.530 176.600 -0.505 0.000 1.047 52 K CA 0.724 56.747 56.287 -0.440 0.000 0.976 52 K CB 0.123 32.235 32.500 -0.647 0.000 0.765 52 K HN 0.172 nan 8.250 nan 0.000 0.474 53 Y N -1.371 118.699 120.300 -0.382 0.000 2.526 53 Y HA -0.010 4.540 4.550 0.000 0.000 0.265 53 Y C 1.605 177.207 175.900 -0.496 0.000 1.092 53 Y CA -0.637 57.161 58.100 -0.502 0.000 1.277 53 Y CB 0.239 38.073 38.460 -1.044 0.000 1.228 53 Y HN 0.220 nan 8.280 nan 0.000 0.507 54 W N 2.491 123.350 121.300 -0.734 0.000 2.480 54 W HA -0.156 4.504 4.660 0.000 0.000 0.257 54 W C 0.253 176.182 176.519 -0.983 0.000 1.235 54 W CA 1.621 58.509 57.345 -0.762 0.000 1.218 54 W CB -0.591 28.241 29.460 -1.046 0.000 1.131 54 W HN 0.350 nan 8.180 nan 0.000 0.606 55 D N -0.107 119.594 120.400 -1.165 0.000 2.469 55 D HA 0.078 4.718 4.640 0.000 0.000 0.213 55 D C 0.023 175.795 176.300 -0.881 0.000 1.135 55 D CA -0.206 52.782 54.000 -1.687 0.000 0.834 55 D CB -0.442 39.670 40.800 -1.146 0.000 1.009 55 D HN 0.063 nan 8.370 nan 0.000 0.507 56 K N 1.534 121.661 120.400 -0.454 0.000 2.267 56 K HA 0.380 4.700 4.320 0.000 0.000 0.282 56 K C -0.811 175.765 176.600 -0.040 0.000 1.078 56 K CA -0.421 55.773 56.287 -0.155 0.000 0.903 56 K CB 1.248 33.766 32.500 0.030 0.000 1.111 56 K HN -0.181 nan 8.250 nan 0.000 0.475 57 V N 2.775 122.653 119.914 -0.060 0.000 2.834 57 V HA 0.277 4.397 4.120 0.000 0.000 0.313 57 V C 0.711 176.797 176.094 -0.014 0.000 1.060 57 V CA -0.856 61.461 62.300 0.028 0.000 0.989 57 V CB 1.613 33.460 31.823 0.039 0.000 1.041 57 V HN 0.952 nan 8.190 nan 0.000 0.459 58 T N 0.488 115.051 114.554 0.015 0.000 2.824 58 T HA 0.320 4.670 4.350 0.000 0.000 0.277 58 T C -1.848 172.772 174.700 -0.134 0.000 0.975 58 T CA -1.629 60.434 62.100 -0.062 0.000 0.966 58 T CB 1.106 70.007 68.868 0.056 0.000 1.054 58 T HN 0.455 nan 8.240 nan 0.000 0.533 59 P HA 0.038 nan 4.420 nan 0.000 0.222 59 P C 0.859 178.074 177.300 -0.141 0.000 1.147 59 P CA 0.694 63.608 63.100 -0.310 0.000 0.790 59 P CB 0.025 31.326 31.700 -0.664 0.000 0.780 60 N N -1.291 117.376 118.700 -0.054 0.000 2.276 60 N HA 0.110 4.850 4.740 0.000 0.000 0.212 60 N C 1.153 176.655 175.510 -0.015 0.000 1.127 60 N CA 0.772 53.827 53.050 0.008 0.000 0.834 60 N CB 0.078 38.625 38.487 0.100 0.000 1.014 60 N HN 0.077 nan 8.380 nan 0.000 0.491 61 G N 0.146 108.931 108.800 -0.025 0.000 2.162 61 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 61 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 61 G C 0.128 175.044 174.900 0.028 0.000 0.976 61 G CA 0.256 45.340 45.100 -0.027 0.000 0.655 61 G HN 0.202 nan 8.290 nan 0.000 0.533 62 V N 2.374 122.333 119.914 0.075 0.000 2.479 62 V HA 0.485 4.605 4.120 0.000 0.000 0.281 62 V C 1.256 177.465 176.094 0.191 0.000 1.031 62 V CA 0.445 62.825 62.300 0.133 0.000 1.038 62 V CB 0.677 32.615 31.823 0.192 0.000 0.981 62 V HN 0.736 nan 8.190 nan 0.000 0.478 63 T N 1.791 116.442 114.554 0.163 0.000 2.918 63 T HA 0.373 4.723 4.350 0.000 0.000 0.283 63 T C 0.784 175.533 174.700 0.083 0.000 1.001 63 T CA -0.409 61.791 62.100 0.167 0.000 1.041 63 T CB 1.021 70.016 68.868 0.211 0.000 1.028 63 T HN 0.325 nan 8.240 nan 0.000 0.511 64 F N 1.600 121.386 119.950 -0.274 0.000 2.043 64 F HA -0.132 4.395 4.527 0.000 0.000 0.297 64 F C 1.942 177.558 175.800 -0.307 0.000 1.121 64 F CA 2.125 59.709 58.000 -0.693 0.000 1.199 64 F CB -0.707 37.866 39.000 -0.710 0.000 0.968 64 F HN 0.658 nan 8.300 nan 0.000 0.478 65 D N 0.296 120.635 120.400 -0.102 0.000 2.133 65 D HA -0.204 4.436 4.640 0.000 0.000 0.195 65 D C 2.326 178.555 176.300 -0.117 0.000 0.997 65 D CA 1.095 55.034 54.000 -0.101 0.000 0.840 65 D CB -0.402 40.492 40.800 0.155 0.000 0.947 65 D HN 0.209 nan 8.370 nan 0.000 0.452 66 K N 0.592 120.976 120.400 -0.027 0.000 2.113 66 K HA -0.134 4.186 4.320 0.000 0.000 0.208 66 K C 2.184 178.751 176.600 -0.054 0.000 1.047 66 K CA 0.676 56.962 56.287 -0.003 0.000 0.928 66 K CB -0.495 32.028 32.500 0.039 0.000 0.716 66 K HN 0.232 nan 8.250 nan 0.000 0.446 67 C N 0.291 119.512 119.300 -0.133 0.000 2.446 67 C HA -0.071 4.389 4.460 0.000 0.000 0.277 67 C C 2.489 177.353 174.990 -0.211 0.000 1.275 67 C CA 0.653 59.602 59.018 -0.116 0.000 1.727 67 C CB -0.770 26.924 27.740 -0.077 0.000 2.010 67 C HN 0.605 nan 8.230 nan 0.000 0.486 68 I N -0.204 120.101 120.570 -0.443 0.000 3.793 68 I HA 0.086 4.256 4.170 0.000 0.000 0.315 68 I C 2.173 178.162 176.117 -0.214 0.000 1.275 68 I CA 0.668 61.742 61.300 -0.377 0.000 1.214 68 I CB -0.559 37.051 38.000 -0.650 0.000 1.018 68 I HN 0.144 nan 8.210 nan 0.000 0.439 69 Q N 1.718 121.428 119.800 -0.151 0.000 2.030 69 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 69 Q C 2.327 178.300 176.000 -0.046 0.000 0.986 69 Q CA 3.013 58.767 55.803 -0.083 0.000 0.843 69 Q CB -0.803 27.920 28.738 -0.026 0.000 0.904 69 Q HN 0.520 nan 8.270 nan 0.000 0.420 70 T N -1.171 113.368 114.554 -0.025 0.000 2.803 70 T HA -0.128 4.222 4.350 0.000 0.000 0.269 70 T C 1.539 176.245 174.700 0.011 0.000 1.052 70 T CA 1.611 63.710 62.100 -0.002 0.000 1.136 70 T CB -0.719 68.151 68.868 0.005 0.000 0.864 70 T HN 0.550 nan 8.240 nan 0.000 0.467 71 G N 0.315 109.114 108.800 -0.001 0.000 2.404 71 G HA2 -0.114 3.846 3.960 0.000 0.000 0.215 71 G HA3 -0.114 3.846 3.960 0.000 0.000 0.215 71 G C 1.687 176.615 174.900 0.047 0.000 1.174 71 G CA 0.878 45.994 45.100 0.026 0.000 0.780 71 G HN 0.481 nan 8.290 nan 0.000 0.537 72 V N 1.420 121.308 119.914 -0.042 0.000 2.469 72 V HA -0.131 3.989 4.120 0.000 0.000 0.251 72 V C 2.182 178.368 176.094 0.153 0.000 1.064 72 V CA 2.174 64.444 62.300 -0.050 0.000 1.066 72 V CB -0.276 31.459 31.823 -0.147 0.000 0.667 72 V HN 0.285 nan 8.190 nan 0.000 0.461 73 D N -0.750 119.693 120.400 0.072 0.000 2.346 73 D HA 0.033 4.673 4.640 0.000 0.000 0.206 73 D C 0.694 177.014 176.300 0.032 0.000 1.001 73 D CA 0.431 54.460 54.000 0.048 0.000 0.871 73 D CB -0.061 40.746 40.800 0.013 0.000 0.943 73 D HN 0.406 nan 8.370 nan 0.000 0.518 74 N N 1.432 120.163 118.700 0.051 0.000 2.898 74 N HA 0.160 4.900 4.740 0.000 0.000 0.245 74 N C -2.036 173.479 175.510 0.008 0.000 1.185 74 N CA -1.038 52.022 53.050 0.017 0.000 0.879 74 N CB 2.003 40.506 38.487 0.027 0.000 1.157 74 N HN -0.048 nan 8.380 nan 0.000 0.503 75 P HA -0.049 nan 4.420 nan 0.000 0.220 75 P C 0.885 178.111 177.300 -0.124 0.000 1.148 75 P CA 0.958 63.864 63.100 -0.324 0.000 0.803 75 P CB 0.595 31.924 31.700 -0.618 0.000 0.782 76 G N -1.906 106.847 108.800 -0.078 0.000 3.214 76 G HA2 0.490 4.450 3.960 0.000 0.000 0.188 76 G HA3 0.490 4.450 3.960 0.000 0.000 0.188 76 G C -1.366 173.527 174.900 -0.012 0.000 1.126 76 G CA -0.162 44.916 45.100 -0.038 0.000 0.796 76 G HN 0.030 nan 8.290 nan 0.000 0.631 77 N N -0.790 117.894 118.700 -0.025 0.000 2.839 77 N HA 0.147 4.887 4.740 0.000 0.000 0.258 77 N C 0.265 175.717 175.510 -0.096 0.000 1.150 77 N CA -0.420 52.624 53.050 -0.010 0.000 0.957 77 N CB 1.626 40.150 38.487 0.062 0.000 1.560 77 N HN 0.407 nan 8.380 nan 0.000 0.588 78 K N 1.418 121.669 120.400 -0.248 0.000 2.442 78 K HA 0.050 4.370 4.320 0.000 0.000 0.198 78 K C 0.023 176.228 176.600 -0.659 0.000 1.042 78 K CA 0.995 56.980 56.287 -0.504 0.000 0.958 78 K CB 0.066 32.112 32.500 -0.756 0.000 0.766 78 K HN 0.303 nan 8.250 nan 0.000 0.474 79 F N -0.651 119.231 119.950 -0.113 0.000 2.695 79 F HA 0.294 4.821 4.527 0.000 0.000 0.392 79 F C 0.513 176.226 175.800 -0.146 0.000 1.209 79 F CA -1.427 56.429 58.000 -0.240 0.000 1.138 79 F CB -0.073 38.809 39.000 -0.197 0.000 1.557 79 F HN -0.225 nan 8.300 nan 0.000 0.496 80 Y N 0.383 120.863 120.300 0.301 0.000 2.335 80 Y HA 0.462 5.012 4.550 0.000 0.000 0.331 80 Y C 0.770 176.772 175.900 0.169 0.000 1.094 80 Y CA 0.018 58.230 58.100 0.187 0.000 1.253 80 Y CB 0.337 38.904 38.460 0.179 0.000 1.203 80 Y HN 0.738 nan 8.280 nan 0.000 0.508 81 G N 2.458 111.437 108.800 0.298 0.000 2.712 81 G HA2 -0.210 3.750 3.960 0.000 0.000 0.683 81 G HA3 -0.210 3.750 3.960 0.000 0.000 0.683 81 G C -1.380 173.643 174.900 0.205 0.000 1.320 81 G CA -0.991 44.252 45.100 0.238 0.000 0.847 81 G HN 0.693 nan 8.290 nan 0.000 0.553 82 K N 0.480 121.015 120.400 0.223 0.000 2.183 82 K HA 0.480 4.800 4.320 0.000 0.000 0.274 82 K C 0.432 177.166 176.600 0.222 0.000 1.009 82 K CA -0.871 55.532 56.287 0.192 0.000 0.888 82 K CB 0.475 33.071 32.500 0.161 0.000 1.078 82 K HN 0.393 nan 8.250 nan 0.000 0.459 83 K N 1.789 122.279 120.400 0.151 0.000 2.102 83 K HA 0.126 4.446 4.320 0.000 0.000 0.244 83 K C 0.879 177.542 176.600 0.105 0.000 1.021 83 K CA -0.295 56.061 56.287 0.115 0.000 0.913 83 K CB 1.156 33.710 32.500 0.090 0.000 1.062 83 K HN 0.625 nan 8.250 nan 0.000 0.485 84 T N -0.238 114.355 114.554 0.065 0.000 2.894 84 T HA 0.031 4.381 4.350 0.000 0.000 0.258 84 T C 1.130 175.875 174.700 0.076 0.000 1.043 84 T CA 1.274 63.410 62.100 0.060 0.000 1.141 84 T CB -0.130 68.745 68.868 0.011 0.000 0.873 84 T HN 0.835 nan 8.240 nan 0.000 0.449 85 G N 0.738 109.575 108.800 0.063 0.000 2.199 85 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 85 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 85 G C 0.336 175.267 174.900 0.052 0.000 0.982 85 G CA 0.151 45.289 45.100 0.064 0.000 0.632 85 G HN 0.929 nan 8.290 nan 0.000 0.529 86 C N -1.269 118.070 119.300 0.066 0.000 3.241 86 C HA 0.984 5.444 4.460 0.000 0.000 0.312 86 C C 0.143 175.140 174.990 0.011 0.000 1.350 86 C CA -0.578 58.485 59.018 0.075 0.000 1.415 86 C CB 1.586 29.471 27.740 0.242 0.000 1.770 86 C HN 1.745 nan 8.230 nan 0.000 0.466 87 V N -2.492 117.417 119.914 -0.007 0.000 3.182 87 V HA 0.796 4.916 4.120 0.000 0.000 0.308 87 V C -1.160 174.844 176.094 -0.150 0.000 1.240 87 V CA -0.915 61.308 62.300 -0.127 0.000 1.063 87 V CB 1.744 33.552 31.823 -0.026 0.000 1.076 87 V HN 0.858 nan 8.190 nan 0.000 0.446 88 F N 0.824 120.802 119.950 0.048 0.000 2.408 88 F HA 0.711 5.238 4.527 0.000 0.000 0.344 88 F C 1.538 177.381 175.800 0.071 0.000 1.112 88 F CA 0.270 58.308 58.000 0.063 0.000 1.096 88 F CB 2.071 41.035 39.000 -0.061 0.000 1.129 88 F HN 0.778 nan 8.300 nan 0.000 0.486 89 G N 1.194 110.185 108.800 0.318 0.000 2.395 89 G HA2 -0.008 3.952 3.960 0.000 0.000 0.214 89 G HA3 -0.008 3.952 3.960 0.000 0.000 0.214 89 G C -0.148 174.853 174.900 0.167 0.000 1.177 89 G CA 0.731 45.953 45.100 0.203 0.000 0.794 89 G HN 0.663 nan 8.290 nan 0.000 0.532 90 D N -2.285 118.228 120.400 0.188 0.000 2.798 90 D HA 0.150 4.790 4.640 0.000 0.000 0.308 90 D C 0.685 176.975 176.300 -0.018 0.000 1.187 90 D CA -0.730 53.331 54.000 0.102 0.000 1.033 90 D CB 0.408 41.312 40.800 0.172 0.000 1.445 90 D HN -0.014 nan 8.370 nan 0.000 0.550 91 E N -1.495 118.600 120.200 -0.176 0.000 2.401 91 E HA -0.140 4.210 4.350 0.000 0.000 0.199 91 E C 0.370 176.725 176.600 -0.408 0.000 1.023 91 E CA 0.835 57.016 56.400 -0.367 0.000 0.859 91 E CB -0.085 29.325 29.700 -0.483 0.000 0.780 91 E HN 0.469 nan 8.360 nan 0.000 0.523 92 Y N -1.316 118.975 120.300 -0.016 0.000 2.449 92 Y HA 0.174 4.724 4.550 0.000 0.000 0.254 92 Y C 2.350 178.249 175.900 -0.002 0.000 1.140 92 Y CA -0.090 57.997 58.100 -0.022 0.000 1.272 92 Y CB 0.527 38.971 38.460 -0.026 0.000 1.114 92 Y HN -0.011 nan 8.280 nan 0.000 0.525 93 S N 0.182 116.015 115.700 0.221 0.000 2.343 93 S HA -0.274 4.196 4.470 0.000 0.000 0.219 93 S C 1.809 176.710 174.600 0.501 0.000 1.033 93 S CA 1.717 60.182 58.200 0.441 0.000 1.014 93 S CB -0.771 62.845 63.200 0.694 0.000 0.915 93 S HN 0.639 nan 8.310 nan 0.000 0.435 94 Y N 2.020 122.385 120.300 0.108 0.000 2.062 94 Y HA -0.299 4.251 4.550 0.000 0.000 0.276 94 Y C 2.320 178.372 175.900 0.255 0.000 1.189 94 Y CA 2.146 60.338 58.100 0.154 0.000 1.130 94 Y CB -0.224 38.029 38.460 -0.346 0.000 0.959 94 Y HN 0.289 nan 8.280 nan 0.000 0.499 95 E N -1.180 118.919 120.200 -0.169 0.000 2.216 95 E HA -0.140 4.210 4.350 0.000 0.000 0.192 95 E C 2.112 178.562 176.600 -0.249 0.000 0.988 95 E CA 0.814 57.035 56.400 -0.299 0.000 0.834 95 E CB -0.155 29.494 29.700 -0.085 0.000 0.772 95 E HN 0.518 nan 8.360 nan 0.000 0.479 96 C N -0.234 118.875 119.300 -0.318 0.000 2.446 96 C HA -0.068 4.392 4.460 0.000 0.000 0.279 96 C C 1.109 175.522 174.990 -0.961 0.000 1.366 96 C CA 0.381 59.017 59.018 -0.638 0.000 1.763 96 C CB -0.635 26.561 27.740 -0.908 0.000 1.929 96 C HN 0.398 nan 8.230 nan 0.000 0.509 97 Y N -0.060 120.048 120.300 -0.320 0.000 2.634 97 Y HA 0.217 4.767 4.550 0.000 0.000 0.292 97 Y C 1.536 177.282 175.900 -0.257 0.000 0.996 97 Y CA -0.386 57.170 58.100 -0.907 0.000 1.165 97 Y CB -0.324 37.742 38.460 -0.656 0.000 1.194 97 Y HN 0.126 nan 8.280 nan 0.000 0.585 98 K N 1.669 122.038 120.400 -0.052 0.000 1.991 98 K HA -0.277 4.043 4.320 0.000 0.000 0.212 98 K C 1.944 178.663 176.600 0.199 0.000 1.049 98 K CA 2.287 58.547 56.287 -0.045 0.000 0.932 98 K CB 0.026 32.365 32.500 -0.268 0.000 0.717 98 K HN 0.503 nan 8.250 nan 0.000 0.441 99 E N -0.610 119.754 120.200 0.272 0.000 2.187 99 E HA -0.252 4.098 4.350 0.000 0.000 0.199 99 E C 1.758 178.553 176.600 0.324 0.000 1.004 99 E CA 1.546 58.115 56.400 0.282 0.000 0.813 99 E CB -0.240 29.625 29.700 0.276 0.000 0.736 99 E HN 0.476 nan 8.360 nan 0.000 0.468 100 F N -0.249 119.856 119.950 0.257 0.000 2.118 100 F HA -0.050 4.477 4.527 0.000 0.000 0.293 100 F C 1.619 177.529 175.800 0.185 0.000 1.102 100 F CA 1.057 59.166 58.000 0.181 0.000 1.247 100 F CB -0.402 38.672 39.000 0.123 0.000 1.017 100 F HN -0.020 nan 8.300 nan 0.000 0.475 101 F N 1.300 121.327 119.950 0.130 0.000 2.293 101 F HA -0.116 4.411 4.527 0.000 0.000 0.300 101 F C 2.153 178.036 175.800 0.137 0.000 1.086 101 F CA 1.219 59.262 58.000 0.073 0.000 1.375 101 F CB -1.026 38.265 39.000 0.484 0.000 1.045 101 F HN 0.036 nan 8.300 nan 0.000 0.516 102 D N 0.047 120.664 120.400 0.361 0.000 2.178 102 D HA -0.116 4.524 4.640 0.000 0.000 0.202 102 D C 1.943 178.364 176.300 0.202 0.000 0.974 102 D CA 1.024 55.214 54.000 0.317 0.000 0.841 102 D CB -0.154 40.807 40.800 0.268 0.000 0.953 102 D HN 0.328 nan 8.370 nan 0.000 0.478 103 K N -0.383 120.080 120.400 0.104 0.000 2.361 103 K HA 0.089 4.409 4.320 0.000 0.000 0.196 103 K C 1.998 178.621 176.600 0.039 0.000 1.039 103 K CA 0.187 56.513 56.287 0.065 0.000 1.001 103 K CB 0.221 32.744 32.500 0.039 0.000 0.795 103 K HN 0.134 nan 8.250 nan 0.000 0.495 104 C N 1.299 120.590 119.300 -0.014 0.000 2.500 104 C HA 0.075 4.535 4.460 0.000 0.000 0.279 104 C C 2.529 177.616 174.990 0.161 0.000 1.288 104 C CA 0.116 59.146 59.018 0.020 0.000 1.710 104 C CB -0.570 27.145 27.740 -0.043 0.000 2.052 104 C HN 0.369 nan 8.230 nan 0.000 0.488 105 I N 1.255 121.968 120.570 0.238 0.000 2.264 105 I HA -0.240 3.930 4.170 0.000 0.000 0.248 105 I C 2.656 179.004 176.117 0.384 0.000 1.111 105 I CA 1.822 63.328 61.300 0.344 0.000 1.382 105 I CB -0.518 37.680 38.000 0.330 0.000 1.060 105 I HN 0.485 nan 8.210 nan 0.000 0.418 106 E N 0.870 121.243 120.200 0.288 0.000 2.158 106 E HA -0.242 4.108 4.350 0.000 0.000 0.191 106 E C 2.127 178.864 176.600 0.229 0.000 0.982 106 E CA 0.839 57.394 56.400 0.258 0.000 0.823 106 E CB 0.084 29.877 29.700 0.154 0.000 0.766 106 E HN 0.464 nan 8.360 nan 0.000 0.468 107 E N 0.409 120.722 120.200 0.189 0.000 2.072 107 E HA -0.157 4.193 4.350 0.000 0.000 0.190 107 E C 2.100 178.872 176.600 0.287 0.000 0.982 107 E CA 0.991 57.497 56.400 0.176 0.000 0.803 107 E CB -0.010 29.766 29.700 0.127 0.000 0.755 107 E HN 0.330 nan 8.360 nan 0.000 0.453 108 I N 0.591 121.317 120.570 0.260 0.000 2.133 108 I HA -0.258 3.912 4.170 0.000 0.000 0.238 108 I C 2.390 178.642 176.117 0.226 0.000 1.074 108 I CA 1.191 62.627 61.300 0.227 0.000 1.342 108 I CB -0.404 37.533 38.000 -0.105 0.000 1.053 108 I HN 0.221 nan 8.210 nan 0.000 0.404 109 H N -0.831 118.450 119.070 0.352 0.000 2.547 109 H HA 0.063 4.619 4.556 0.000 0.000 0.272 109 H C 0.049 175.633 175.328 0.426 0.000 0.971 109 H CA 0.471 56.703 56.048 0.306 0.000 1.245 109 H CB 0.265 30.129 29.762 0.169 0.000 1.440 109 H HN 0.368 nan 8.280 nan 0.000 0.540 110 H N -1.398 117.865 119.070 0.321 0.000 2.944 110 H HA -0.159 4.397 4.556 0.000 0.000 0.313 110 H C -1.159 174.351 175.328 0.303 0.000 1.293 110 H CA 0.491 56.685 56.048 0.242 0.000 1.173 110 H CB -2.513 27.357 29.762 0.181 0.000 1.420 110 H HN 0.275 nan 8.280 nan 0.000 0.432 111 F N 0.629 120.723 119.950 0.239 0.000 2.562 111 F HA 0.487 5.014 4.527 0.000 0.000 0.319 111 F C -0.603 175.274 175.800 0.128 0.000 1.154 111 F CA -0.733 57.371 58.000 0.173 0.000 0.931 111 F CB 1.084 40.185 39.000 0.168 0.000 1.198 111 F HN -0.045 nan 8.300 nan 0.000 0.444 112 K N 6.511 126.692 120.400 -0.365 0.000 2.123 112 K HA 0.402 4.722 4.320 0.000 0.000 0.248 112 K C -2.088 174.356 176.600 -0.261 0.000 0.969 112 K CA -1.765 54.401 56.287 -0.201 0.000 0.882 112 K CB 1.337 33.755 32.500 -0.136 0.000 1.080 112 K HN 0.277 nan 8.250 nan 0.000 0.441 113 P HA -0.247 nan 4.420 nan 0.000 0.217 113 P C 0.923 178.197 177.300 -0.042 0.000 1.148 113 P CA 1.508 64.616 63.100 0.013 0.000 0.834 113 P CB 0.177 31.910 31.700 0.055 0.000 0.783 114 S N -2.438 113.207 115.700 -0.092 0.000 2.395 114 S HA -0.040 4.430 4.470 0.000 0.000 0.225 114 S C 0.875 175.390 174.600 -0.142 0.000 1.027 114 S CA 0.246 58.395 58.200 -0.084 0.000 0.965 114 S CB -1.095 62.067 63.200 -0.063 0.000 0.812 114 S HN 0.064 nan 8.310 nan 0.000 0.482 115 D N 2.244 122.461 120.400 -0.306 0.000 2.307 115 D HA 0.231 4.871 4.640 0.000 0.000 0.234 115 D C 0.026 176.198 176.300 -0.213 0.000 1.308 115 D CA 0.887 54.630 54.000 -0.428 0.000 0.886 115 D CB 0.222 40.338 40.800 -1.141 0.000 1.202 115 D HN 0.374 nan 8.370 nan 0.000 0.479 116 K N 0.252 120.666 120.400 0.023 0.000 2.571 116 K HA 0.113 4.433 4.320 0.000 0.000 0.252 116 K C -1.335 175.488 176.600 0.372 0.000 0.956 116 K CA -0.656 55.782 56.287 0.252 0.000 0.822 116 K CB 0.905 33.473 32.500 0.115 0.000 1.286 116 K HN 0.470 nan 8.250 nan 0.000 0.439 117 H N 4.961 124.217 119.070 0.309 0.000 3.070 117 H HA 0.111 4.667 4.556 0.000 0.000 0.313 117 H C -1.901 173.485 175.328 0.097 0.000 0.997 117 H CA -0.327 55.799 56.048 0.129 0.000 1.438 117 H CB 0.672 30.392 29.762 -0.070 0.000 1.455 117 H HN 0.367 nan 8.280 nan 0.000 0.575 118 P HA 0.076 nan 4.420 nan 0.000 0.271 118 P C -0.773 176.404 177.300 -0.205 0.000 1.238 118 P CA -0.414 62.557 63.100 -0.214 0.000 0.794 118 P CB 0.470 32.056 31.700 -0.190 0.000 0.959 119 A N 1.616 124.393 122.820 -0.072 0.000 2.425 119 A HA 0.401 4.721 4.320 0.000 0.000 0.249 119 A C -1.931 175.653 177.584 -0.001 0.000 1.084 119 A CA -1.082 50.948 52.037 -0.013 0.000 0.781 119 A CB -1.569 17.434 19.000 0.005 0.000 1.019 119 A HN 0.408 nan 8.150 nan 0.000 0.490 120 P HA 0.119 nan 4.420 nan 0.000 0.263 120 P C -0.857 176.490 177.300 0.079 0.000 1.175 120 P CA 0.522 63.680 63.100 0.097 0.000 0.761 120 P CB 0.394 32.161 31.700 0.113 0.000 0.794 121 D N 2.675 123.143 120.400 0.113 0.000 2.346 121 D HA 0.189 4.829 4.640 0.000 0.000 0.255 121 D C -0.201 176.209 176.300 0.184 0.000 1.276 121 D CA -0.256 53.812 54.000 0.113 0.000 0.941 121 D CB 0.127 40.986 40.800 0.099 0.000 1.199 121 D HN 0.146 nan 8.370 nan 0.000 0.537 122 L N 1.859 123.155 121.223 0.123 0.000 2.791 122 L HA 0.258 4.598 4.340 0.000 0.000 0.239 122 L C 0.530 177.347 176.870 -0.089 0.000 1.203 122 L CA -0.135 54.768 54.840 0.105 0.000 1.002 122 L CB 0.250 42.352 42.059 0.071 0.000 1.295 122 L HN 0.183 nan 8.230 nan 0.000 0.504 123 D N 0.039 120.390 120.400 -0.081 0.000 2.483 123 D HA 0.001 4.641 4.640 0.000 0.000 0.220 123 D C 1.518 177.625 176.300 -0.322 0.000 1.173 123 D CA -0.269 53.600 54.000 -0.219 0.000 0.964 123 D CB 0.549 41.258 40.800 -0.151 0.000 1.046 123 D HN 0.383 nan 8.370 nan 0.000 0.517 124 H N 1.916 120.662 119.070 -0.540 0.000 2.492 124 H HA -0.096 4.460 4.556 0.000 0.000 0.296 124 H C 1.193 176.437 175.328 -0.141 0.000 1.095 124 H CA 1.150 56.865 56.048 -0.554 0.000 1.281 124 H CB 0.012 29.374 29.762 -0.666 0.000 1.374 124 H HN 0.194 nan 8.280 nan 0.000 0.545 125 N N 0.927 119.199 118.700 -0.713 0.000 2.120 125 N HA -0.115 4.625 4.740 0.000 0.000 0.188 125 N C 1.309 176.740 175.510 -0.132 0.000 1.024 125 N CA 1.087 53.914 53.050 -0.372 0.000 0.852 125 N CB -0.058 38.192 38.487 -0.395 0.000 1.003 125 N HN 0.391 nan 8.380 nan 0.000 0.424 126 K N 0.732 121.071 120.400 -0.102 0.000 2.574 126 K HA -0.036 4.284 4.320 0.000 0.000 0.193 126 K C 0.266 176.885 176.600 0.031 0.000 1.035 126 K CA -0.108 56.165 56.287 -0.023 0.000 0.982 126 K CB -0.549 31.947 32.500 -0.006 0.000 0.795 126 K HN 0.116 nan 8.250 nan 0.000 0.491 127 L N 1.307 122.569 121.223 0.064 0.000 2.360 127 L HA 0.029 4.369 4.340 0.000 0.000 0.276 127 L C -0.351 176.551 176.870 0.053 0.000 1.121 127 L CA 0.012 54.917 54.840 0.107 0.000 0.845 127 L CB 1.042 43.225 42.059 0.207 0.000 1.143 127 L HN -0.248 nan 8.230 nan 0.000 0.452 128 V N 6.921 126.859 119.914 0.039 0.000 2.270 128 V HA 0.740 4.860 4.120 0.000 0.000 0.263 128 V C 0.748 176.841 176.094 -0.002 0.000 1.066 128 V CA 0.654 62.963 62.300 0.015 0.000 0.857 128 V CB -0.375 31.457 31.823 0.015 0.000 1.099 128 V HN 1.114 nan 8.190 nan 0.000 0.476 129 G N 3.558 112.342 108.800 -0.027 0.000 2.408 129 G HA2 0.401 4.361 3.960 0.000 0.000 0.204 129 G HA3 0.401 4.361 3.960 0.000 0.000 0.204 129 G C 0.552 175.362 174.900 -0.149 0.000 1.186 129 G CA -0.192 44.857 45.100 -0.085 0.000 1.139 129 G HN 1.887 nan 8.290 nan 0.000 0.563 130 G N -2.397 106.203 108.800 -0.333 0.000 2.142 130 G HA2 0.212 4.173 3.960 0.000 0.000 0.225 130 G HA3 0.212 4.173 3.960 0.000 0.000 0.225 130 G C 0.059 174.645 174.900 -0.523 0.000 1.015 130 G CA 0.849 45.685 45.100 -0.440 0.000 0.716 130 G HN 1.950 nan 8.290 nan 0.000 0.508 131 V N 0.752 120.291 119.914 -0.624 0.000 2.516 131 V HA 0.489 4.609 4.120 0.000 0.000 0.271 131 V C 0.082 175.979 176.094 -0.327 0.000 0.992 131 V CA -1.009 61.066 62.300 -0.375 0.000 0.857 131 V CB 0.305 32.034 31.823 -0.157 0.000 1.047 131 V HN 0.305 nan 8.190 nan 0.000 0.455 132 F N 0.890 120.863 119.950 0.037 0.000 2.370 132 F HA 0.427 4.954 4.527 0.000 0.000 0.319 132 F C 1.261 177.098 175.800 0.061 0.000 1.129 132 F CA -0.803 57.222 58.000 0.043 0.000 1.109 132 F CB 0.671 39.700 39.000 0.049 0.000 1.262 132 F HN 0.389 nan 8.300 nan 0.000 0.534 133 E N 0.691 121.071 120.200 0.299 0.000 2.415 133 E HA -0.100 4.250 4.350 0.000 0.000 0.263 133 E C 0.076 176.816 176.600 0.233 0.000 0.995 133 E CA -0.061 56.478 56.400 0.233 0.000 0.915 133 E CB 0.501 30.368 29.700 0.279 0.000 0.951 133 E HN 0.561 nan 8.360 nan 0.000 0.449 134 D N 3.640 124.135 120.400 0.158 0.000 2.104 134 D HA -0.252 4.388 4.640 0.000 0.000 0.194 134 D C 1.709 178.069 176.300 0.101 0.000 0.994 134 D CA 1.484 55.557 54.000 0.123 0.000 0.830 134 D CB 0.059 40.908 40.800 0.081 0.000 0.959 134 D HN 0.487 nan 8.370 nan 0.000 0.452 135 K N -1.315 119.129 120.400 0.072 0.000 2.189 135 K HA -0.249 4.071 4.320 0.000 0.000 0.207 135 K C 1.726 178.238 176.600 -0.146 0.000 1.046 135 K CA 1.432 57.692 56.287 -0.046 0.000 0.928 135 K CB -0.236 32.211 32.500 -0.088 0.000 0.720 135 K HN 0.345 nan 8.250 nan 0.000 0.458 136 Y N -0.609 119.717 120.300 0.044 0.000 2.500 136 Y HA 0.119 4.669 4.550 0.000 0.000 0.284 136 Y C 0.473 176.379 175.900 0.010 0.000 1.118 136 Y CA -0.176 57.939 58.100 0.024 0.000 1.241 136 Y CB 0.940 39.404 38.460 0.006 0.000 1.171 136 Y HN -0.259 nan 8.280 nan 0.000 0.540 137 V N 1.872 121.888 119.914 0.169 0.000 2.370 137 V HA 0.203 4.323 4.120 0.000 0.000 0.283 137 V C 0.242 176.399 176.094 0.106 0.000 1.023 137 V CA -0.774 61.588 62.300 0.104 0.000 0.857 137 V CB 1.623 33.506 31.823 0.100 0.000 0.985 137 V HN 0.101 nan 8.190 nan 0.000 0.443 138 K N 2.331 122.787 120.400 0.094 0.000 2.284 138 K HA 0.236 4.556 4.320 0.000 0.000 0.198 138 K C 0.762 177.403 176.600 0.069 0.000 1.048 138 K CA 0.705 57.040 56.287 0.081 0.000 0.987 138 K CB 0.372 32.919 32.500 0.079 0.000 0.800 138 K HN 0.833 nan 8.250 nan 0.000 0.486 139 S N -1.458 114.271 115.700 0.048 0.000 2.703 139 S HA 0.545 5.015 4.470 0.000 0.000 0.273 139 S C -1.127 173.446 174.600 -0.046 0.000 1.178 139 S CA -1.059 57.135 58.200 -0.010 0.000 0.838 139 S CB 1.361 64.518 63.200 -0.071 0.000 1.178 139 S HN 0.063 nan 8.310 nan 0.000 0.494 140 C N 0.441 119.708 119.300 -0.055 0.000 2.783 140 C HA 0.922 5.382 4.460 0.000 0.000 0.312 140 C C -0.497 174.448 174.990 -0.074 0.000 1.182 140 C CA -0.558 58.437 59.018 -0.038 0.000 1.432 140 C CB 1.671 29.439 27.740 0.047 0.000 1.933 140 C HN 1.009 nan 8.230 nan 0.000 0.473 141 R N 2.024 122.462 120.500 -0.102 0.000 2.548 141 R HA 0.784 5.124 4.340 0.000 0.000 0.280 141 R C -2.076 174.136 176.300 -0.146 0.000 1.061 141 R CA -0.426 55.612 56.100 -0.104 0.000 0.915 141 R CB 1.075 31.290 30.300 -0.142 0.000 1.210 141 R HN 0.821 nan 8.270 nan 0.000 0.442 142 I N 4.811 125.272 120.570 -0.182 0.000 2.478 142 I HA 0.471 4.641 4.170 0.000 0.000 0.287 142 I C -0.389 175.453 176.117 -0.458 0.000 1.042 142 I CA -0.832 60.220 61.300 -0.413 0.000 1.067 142 I CB 1.684 39.297 38.000 -0.646 0.000 1.233 142 I HN 0.483 nan 8.210 nan 0.000 0.431 143 R N 6.165 126.451 120.500 -0.357 0.000 2.854 143 R HA 0.863 5.203 4.340 0.000 0.000 0.271 143 R C -1.396 174.914 176.300 0.016 0.000 0.994 143 R CA -0.378 55.672 56.100 -0.084 0.000 0.945 143 R CB 2.199 32.414 30.300 -0.141 0.000 1.194 143 R HN 0.842 nan 8.270 nan 0.000 0.476 144 C N -0.267 119.163 119.300 0.218 0.000 3.080 144 C HA 0.940 5.400 4.460 0.000 0.000 0.307 144 C C 0.221 175.243 174.990 0.054 0.000 1.311 144 C CA -0.411 58.701 59.018 0.156 0.000 1.533 144 C CB 1.368 29.288 27.740 0.301 0.000 1.970 144 C HN 0.934 nan 8.230 nan 0.000 0.467 145 G N 1.339 110.150 108.800 0.018 0.000 2.441 145 G HA2 0.804 4.764 3.960 0.000 0.000 0.334 145 G HA3 0.804 4.764 3.960 0.000 0.000 0.334 145 G C -1.191 173.685 174.900 -0.040 0.000 1.161 145 G CA -0.526 44.576 45.100 0.004 0.000 0.935 145 G HN 0.877 nan 8.290 nan 0.000 0.488 146 R N -0.019 120.464 120.500 -0.029 0.000 2.566 146 R HA 0.465 4.805 4.340 0.000 0.000 0.271 146 R C -1.118 175.198 176.300 0.026 0.000 1.071 146 R CA -0.698 55.377 56.100 -0.042 0.000 0.915 146 R CB 1.828 32.062 30.300 -0.110 0.000 1.228 146 R HN 0.549 nan 8.270 nan 0.000 0.449 147 S N 0.651 116.378 115.700 0.045 0.000 2.549 147 S HA 0.492 4.962 4.470 0.000 0.000 0.297 147 S C 0.066 174.774 174.600 0.180 0.000 1.115 147 S CA -0.803 57.442 58.200 0.076 0.000 1.059 147 S CB 2.235 65.383 63.200 -0.086 0.000 1.046 147 S HN 0.257 nan 8.310 nan 0.000 0.506 148 V N 2.817 122.954 119.914 0.372 0.000 2.530 148 V HA 0.225 4.345 4.120 0.000 0.000 0.282 148 V C 0.567 176.746 176.094 0.142 0.000 1.048 148 V CA -0.401 62.004 62.300 0.174 0.000 0.997 148 V CB 0.882 32.713 31.823 0.014 0.000 0.987 148 V HN 0.756 nan 8.190 nan 0.000 0.477 149 K N 3.286 123.736 120.400 0.084 0.000 2.379 149 K HA 0.447 4.767 4.320 0.000 0.000 0.284 149 K C 1.019 177.642 176.600 0.038 0.000 1.044 149 K CA 0.868 57.181 56.287 0.043 0.000 0.974 149 K CB 0.312 32.830 32.500 0.030 0.000 0.962 149 K HN 1.021 nan 8.250 nan 0.000 0.474 150 G N 2.115 110.928 108.800 0.021 0.000 2.211 150 G HA2 -0.189 3.771 3.960 0.000 0.000 0.201 150 G HA3 -0.189 3.771 3.960 0.000 0.000 0.201 150 G C -0.471 174.464 174.900 0.059 0.000 0.997 150 G CA -0.059 45.063 45.100 0.036 0.000 0.652 150 G HN 0.516 nan 8.290 nan 0.000 0.500 151 V N 0.533 120.496 119.914 0.083 0.000 2.715 151 V HA 0.637 4.757 4.120 0.000 0.000 0.310 151 V C 1.260 177.454 176.094 0.168 0.000 1.054 151 V CA -1.038 61.330 62.300 0.113 0.000 0.928 151 V CB 1.470 33.340 31.823 0.078 0.000 1.007 151 V HN 0.383 nan 8.190 nan 0.000 0.437 152 C N 3.647 123.033 119.300 0.144 0.000 2.703 152 C HA 0.264 4.724 4.460 0.000 0.000 0.411 152 C C 0.825 175.904 174.990 0.149 0.000 1.290 152 C CA -0.358 58.738 59.018 0.129 0.000 2.054 152 C CB -0.602 27.200 27.740 0.103 0.000 2.732 152 C HN 0.694 nan 8.230 nan 0.000 0.650 153 L N 4.189 125.438 121.223 0.044 0.000 2.472 153 L HA 0.186 4.526 4.340 0.000 0.000 0.260 153 L C -1.292 175.584 176.870 0.010 0.000 1.209 153 L CA -1.124 53.665 54.840 -0.085 0.000 0.817 153 L CB -0.028 41.999 42.059 -0.054 0.000 1.106 153 L HN 0.450 nan 8.230 nan 0.000 0.479 154 P HA -0.079 nan 4.420 nan 0.000 0.219 154 P C -1.583 175.752 177.300 0.059 0.000 1.146 154 P CA 1.100 64.233 63.100 0.055 0.000 0.808 154 P CB -0.569 31.154 31.700 0.037 0.000 0.779 155 P HA -0.043 nan 4.420 nan 0.000 0.223 155 P C 0.875 178.205 177.300 0.050 0.000 1.151 155 P CA 1.565 64.694 63.100 0.049 0.000 0.787 155 P CB -0.276 31.452 31.700 0.047 0.000 0.788 156 A N -1.594 121.260 122.820 0.056 0.000 2.390 156 A HA 0.258 4.578 4.320 0.000 0.000 0.225 156 A C 1.023 178.635 177.584 0.046 0.000 1.232 156 A CA -0.216 51.849 52.037 0.046 0.000 0.964 156 A CB -0.682 18.351 19.000 0.054 0.000 1.064 156 A HN 0.105 nan 8.150 nan 0.000 0.525 157 M N 1.092 120.735 119.600 0.072 0.000 2.252 157 M HA 0.390 4.870 4.480 0.000 0.000 0.333 157 M C 0.386 176.716 176.300 0.051 0.000 1.111 157 M CA 0.216 55.562 55.300 0.075 0.000 1.140 157 M CB 0.062 32.736 32.600 0.125 0.000 1.538 157 M HN 0.277 nan 8.290 nan 0.000 0.448 158 S N 2.247 117.970 115.700 0.039 0.000 2.624 158 S HA 0.305 4.775 4.470 0.000 0.000 0.263 158 S C 0.894 175.517 174.600 0.037 0.000 1.287 158 S CA -0.722 57.501 58.200 0.037 0.000 0.990 158 S CB 1.212 64.435 63.200 0.039 0.000 0.950 158 S HN 0.853 nan 8.310 nan 0.000 0.561 159 R N 0.423 120.947 120.500 0.040 0.000 2.105 159 R HA -0.114 4.226 4.340 0.000 0.000 0.239 159 R C 2.469 178.780 176.300 0.018 0.000 1.135 159 R CA 1.448 57.566 56.100 0.030 0.000 0.967 159 R CB -0.957 29.365 30.300 0.036 0.000 0.861 159 R HN 0.820 nan 8.270 nan 0.000 0.442 160 A N 0.920 123.755 122.820 0.025 0.000 1.968 160 A HA -0.129 4.191 4.320 0.000 0.000 0.217 160 A C 1.819 179.402 177.584 -0.001 0.000 1.169 160 A CA 1.013 53.060 52.037 0.017 0.000 0.638 160 A CB -0.128 18.891 19.000 0.032 0.000 0.812 160 A HN 0.288 nan 8.150 nan 0.000 0.446 161 E N -0.694 119.507 120.200 0.002 0.000 2.072 161 E HA -0.133 4.217 4.350 0.000 0.000 0.190 161 E C 2.304 178.869 176.600 -0.059 0.000 0.982 161 E CA 0.754 57.143 56.400 -0.019 0.000 0.803 161 E CB -0.124 29.581 29.700 0.009 0.000 0.755 161 E HN 0.529 nan 8.360 nan 0.000 0.453 162 R N 0.959 121.439 120.500 -0.034 0.000 2.073 162 R HA -0.095 4.245 4.340 0.000 0.000 0.234 162 R C 2.273 178.530 176.300 -0.071 0.000 1.134 162 R CA 1.313 57.382 56.100 -0.051 0.000 0.952 162 R CB 0.052 30.345 30.300 -0.011 0.000 0.850 162 R HN 0.027 nan 8.270 nan 0.000 0.433 163 R N 0.113 120.585 120.500 -0.047 0.000 2.115 163 R HA -0.131 4.208 4.340 0.000 0.000 0.230 163 R C 2.246 178.505 176.300 -0.069 0.000 1.111 163 R CA 1.045 57.118 56.100 -0.045 0.000 0.976 163 R CB -0.373 29.914 30.300 -0.022 0.000 0.870 163 R HN 0.178 nan 8.270 nan 0.000 0.445 164 L N 0.484 121.661 121.223 -0.077 0.000 2.141 164 L HA -0.072 4.268 4.340 0.000 0.000 0.209 164 L C 1.846 178.618 176.870 -0.163 0.000 1.094 164 L CA 1.490 56.272 54.840 -0.097 0.000 0.763 164 L CB -0.048 41.965 42.059 -0.075 0.000 0.908 164 L HN -0.109 nan 8.230 nan 0.000 0.437 165 V N -0.273 119.522 119.914 -0.200 0.000 2.667 165 V HA -0.189 3.931 4.120 0.000 0.000 0.252 165 V C 2.463 178.411 176.094 -0.242 0.000 1.065 165 V CA 1.558 63.690 62.300 -0.281 0.000 1.083 165 V CB -0.388 31.181 31.823 -0.423 0.000 0.692 165 V HN 0.593 nan 8.190 nan 0.000 0.468 166 E N 0.390 120.479 120.200 -0.184 0.000 2.001 166 E HA -0.243 4.107 4.350 0.000 0.000 0.193 166 E C 2.390 178.854 176.600 -0.227 0.000 0.994 166 E CA 1.141 57.428 56.400 -0.188 0.000 0.815 166 E CB -0.169 29.471 29.700 -0.099 0.000 0.770 166 E HN 0.212 nan 8.360 nan 0.000 0.453 167 K N 0.592 120.897 120.400 -0.158 0.000 2.030 167 K HA -0.212 4.108 4.320 0.000 0.000 0.222 167 K C 2.165 178.658 176.600 -0.178 0.000 1.056 167 K CA 1.701 57.907 56.287 -0.137 0.000 0.957 167 K CB -0.990 31.456 32.500 -0.090 0.000 0.727 167 K HN 0.178 nan 8.250 nan 0.000 0.452 168 V N 0.490 120.270 119.914 -0.224 0.000 2.343 168 V HA -0.214 3.906 4.120 0.000 0.000 0.247 168 V C 2.452 178.354 176.094 -0.321 0.000 1.051 168 V CA 1.611 63.717 62.300 -0.323 0.000 1.036 168 V CB -0.062 31.431 31.823 -0.549 0.000 0.654 168 V HN 0.115 nan 8.190 nan 0.000 0.451 169 V N 0.327 120.057 119.914 -0.307 0.000 2.488 169 V HA -0.132 3.988 4.120 0.000 0.000 0.246 169 V C 2.529 178.438 176.094 -0.308 0.000 1.046 169 V CA 1.840 63.969 62.300 -0.284 0.000 1.053 169 V CB -0.283 31.384 31.823 -0.260 0.000 0.679 169 V HN 0.751 nan 8.190 nan 0.000 0.458 170 S N -0.175 115.311 115.700 -0.356 0.000 2.423 170 S HA -0.175 4.295 4.470 0.000 0.000 0.231 170 S C 1.486 175.964 174.600 -0.202 0.000 1.014 170 S CA 1.285 59.246 58.200 -0.398 0.000 0.965 170 S CB -0.342 62.503 63.200 -0.591 0.000 0.785 170 S HN 0.573 nan 8.310 nan 0.000 0.495 171 D N 2.635 122.944 120.400 -0.153 0.000 2.110 171 D HA 0.159 4.799 4.640 0.000 0.000 0.202 171 D C 2.386 178.640 176.300 -0.077 0.000 0.975 171 D CA 1.377 55.330 54.000 -0.078 0.000 0.839 171 D CB -0.975 39.797 40.800 -0.047 0.000 0.996 171 D HN 0.459 nan 8.370 nan 0.000 0.464 172 A N 0.916 123.680 122.820 -0.094 0.000 1.971 172 A HA -0.206 4.114 4.320 0.000 0.000 0.222 172 A C 2.318 179.828 177.584 -0.124 0.000 1.182 172 A CA 1.340 53.330 52.037 -0.079 0.000 0.649 172 A CB -0.946 18.006 19.000 -0.080 0.000 0.818 172 A HN 0.256 nan 8.150 nan 0.000 0.458 173 L N -1.092 120.005 121.223 -0.209 0.000 2.313 173 L HA 0.006 4.346 4.340 0.000 0.000 0.214 173 L C 2.695 179.524 176.870 -0.068 0.000 1.119 173 L CA 0.541 55.203 54.840 -0.298 0.000 0.809 173 L CB -0.622 40.999 42.059 -0.729 0.000 0.933 173 L HN 0.465 nan 8.230 nan 0.000 0.449 174 G N 0.198 108.994 108.800 -0.008 0.000 2.532 174 G HA2 -0.247 3.713 3.960 0.000 0.000 0.222 174 G HA3 -0.247 3.713 3.960 0.000 0.000 0.222 174 G C 1.445 176.378 174.900 0.054 0.000 1.102 174 G CA 0.772 45.908 45.100 0.061 0.000 0.742 174 G HN 0.505 nan 8.290 nan 0.000 0.577 175 G N -0.318 108.492 108.800 0.017 0.000 3.026 175 G HA2 0.364 4.324 3.960 0.000 0.000 0.208 175 G HA3 0.364 4.324 3.960 0.000 0.000 0.208 175 G C 0.544 175.464 174.900 0.034 0.000 1.169 175 G CA -0.470 44.640 45.100 0.017 0.000 0.788 175 G HN 0.375 nan 8.290 nan 0.000 0.533 176 L N 0.085 121.353 121.223 0.074 0.000 2.439 176 L HA 0.516 4.856 4.340 0.000 0.000 0.261 176 L C 0.348 177.296 176.870 0.130 0.000 1.153 176 L CA -0.262 54.648 54.840 0.118 0.000 0.808 176 L CB 1.280 43.470 42.059 0.218 0.000 1.126 176 L HN 0.048 nan 8.230 nan 0.000 0.460 177 K N 0.229 120.696 120.400 0.111 0.000 2.466 177 K HA 0.598 4.918 4.320 0.000 0.000 0.277 177 K C -0.046 176.595 176.600 0.070 0.000 1.039 177 K CA -0.368 55.966 56.287 0.079 0.000 0.904 177 K CB 1.525 34.052 32.500 0.044 0.000 1.506 177 K HN 0.699 nan 8.250 nan 0.000 0.441 178 G N 1.856 110.684 108.800 0.047 0.000 2.596 178 G HA2 -0.342 3.618 3.960 0.000 0.000 0.295 178 G HA3 -0.342 3.618 3.960 0.000 0.000 0.295 178 G C 0.132 175.060 174.900 0.047 0.000 1.240 178 G CA 0.834 45.954 45.100 0.034 0.000 0.985 178 G HN 0.904 nan 8.290 nan 0.000 0.555 179 D N 0.843 121.264 120.400 0.036 0.000 2.323 179 D HA 0.141 4.781 4.640 0.000 0.000 0.239 179 D C 1.801 178.151 176.300 0.084 0.000 1.129 179 D CA 0.457 54.484 54.000 0.045 0.000 0.865 179 D CB -0.011 40.803 40.800 0.022 0.000 0.913 179 D HN 0.456 nan 8.370 nan 0.000 0.517 180 L N -0.448 120.847 121.223 0.121 0.000 2.858 180 L HA 0.332 4.672 4.340 0.000 0.000 0.251 180 L C 0.895 177.989 176.870 0.373 0.000 1.149 180 L CA -0.355 54.643 54.840 0.264 0.000 0.955 180 L CB 0.395 42.553 42.059 0.165 0.000 1.289 180 L HN -0.041 nan 8.230 nan 0.000 0.542 181 A N 0.510 123.456 122.820 0.210 0.000 2.450 181 A HA 0.565 4.885 4.320 0.000 0.000 0.255 181 A C 0.510 178.137 177.584 0.072 0.000 1.096 181 A CA 0.712 52.857 52.037 0.180 0.000 0.778 181 A CB 0.194 19.252 19.000 0.096 0.000 1.031 181 A HN 0.319 nan 8.150 nan 0.000 0.494 182 G N 1.052 109.858 108.800 0.011 0.000 2.896 182 G HA2 0.618 4.578 3.960 0.000 0.000 0.247 182 G HA3 0.618 4.578 3.960 0.000 0.000 0.247 182 G C -0.871 173.809 174.900 -0.367 0.000 1.187 182 G CA -0.330 44.541 45.100 -0.381 0.000 0.837 182 G HN 0.806 nan 8.290 nan 0.000 0.559 183 K N -1.502 118.451 120.400 -0.745 0.000 2.579 183 K HA 0.475 4.795 4.320 0.000 0.000 0.284 183 K C -2.221 173.976 176.600 -0.673 0.000 0.990 183 K CA -0.798 55.170 56.287 -0.533 0.000 0.880 183 K CB 2.597 34.773 32.500 -0.539 0.000 1.488 183 K HN 0.470 nan 8.250 nan 0.000 0.425 184 Y N 1.976 122.015 120.300 -0.436 0.000 2.331 184 Y HA 0.399 4.949 4.550 0.000 0.000 0.338 184 Y C -1.636 173.983 175.900 -0.469 0.000 0.992 184 Y CA -0.454 57.504 58.100 -0.236 0.000 1.121 184 Y CB 0.693 39.212 38.460 0.099 0.000 1.184 184 Y HN 0.416 nan 8.280 nan 0.000 0.469 185 Y N 8.100 127.999 120.300 -0.669 0.000 2.417 185 Y HA 0.368 4.918 4.550 0.000 0.000 0.336 185 Y C -2.199 173.147 175.900 -0.924 0.000 0.961 185 Y CA -2.739 54.986 58.100 -0.626 0.000 1.215 185 Y CB 0.768 39.023 38.460 -0.342 0.000 1.120 185 Y HN 0.503 nan 8.280 nan 0.000 0.499 186 P HA -0.013 nan 4.420 nan 0.000 0.276 186 P C 0.561 177.763 177.300 -0.162 0.000 1.230 186 P CA -0.255 62.616 63.100 -0.382 0.000 0.776 186 P CB 1.903 33.534 31.700 -0.114 0.000 0.888 187 L N 4.230 125.389 121.223 -0.107 0.000 2.079 187 L HA -0.160 4.180 4.340 0.000 0.000 0.210 187 L C 2.432 179.259 176.870 -0.071 0.000 1.081 187 L CA 2.625 57.411 54.840 -0.091 0.000 0.752 187 L CB -1.782 40.202 42.059 -0.126 0.000 0.896 187 L HN 0.458 nan 8.230 nan 0.000 0.433 188 T N -4.882 109.630 114.554 -0.070 0.000 2.969 188 T HA -0.164 4.186 4.350 0.000 0.000 0.271 188 T C 1.336 176.021 174.700 -0.024 0.000 1.127 188 T CA 1.519 63.593 62.100 -0.044 0.000 1.102 188 T CB -0.871 67.977 68.868 -0.033 0.000 0.855 188 T HN 0.549 nan 8.240 nan 0.000 0.536 189 T N -2.828 111.709 114.554 -0.028 0.000 3.043 189 T HA 0.431 4.781 4.350 0.000 0.000 0.272 189 T C 0.351 175.039 174.700 -0.021 0.000 0.990 189 T CA -0.624 61.466 62.100 -0.017 0.000 0.897 189 T CB -0.113 68.748 68.868 -0.012 0.000 1.111 189 T HN 0.344 nan 8.240 nan 0.000 0.529 190 M N 4.071 123.651 119.600 -0.033 0.000 2.211 190 M HA 0.328 4.808 4.480 0.000 0.000 0.356 190 M C -0.075 176.207 176.300 -0.031 0.000 1.216 190 M CA -0.641 54.631 55.300 -0.045 0.000 1.134 190 M CB 0.801 33.359 32.600 -0.070 0.000 1.564 190 M HN 0.326 nan 8.290 nan 0.000 0.463 191 N N 3.632 122.310 118.700 -0.035 0.000 2.493 191 N HA 0.076 4.816 4.740 0.000 0.000 0.275 191 N C 0.071 175.568 175.510 -0.022 0.000 1.186 191 N CA -0.156 52.880 53.050 -0.022 0.000 0.978 191 N CB 0.787 39.261 38.487 -0.022 0.000 1.184 191 N HN 0.742 nan 8.380 nan 0.000 0.487 192 E N 0.535 120.730 120.200 -0.009 0.000 2.171 192 E HA -0.199 4.151 4.350 0.000 0.000 0.197 192 E C 1.176 177.765 176.600 -0.018 0.000 0.997 192 E CA 1.425 57.822 56.400 -0.006 0.000 0.810 192 E CB 0.138 29.839 29.700 0.002 0.000 0.738 192 E HN 0.616 nan 8.360 nan 0.000 0.467 193 K N 0.440 120.826 120.400 -0.024 0.000 2.007 193 K HA -0.123 4.197 4.320 0.000 0.000 0.206 193 K C 1.838 178.414 176.600 -0.041 0.000 1.047 193 K CA 1.356 57.625 56.287 -0.029 0.000 0.937 193 K CB 0.003 32.486 32.500 -0.028 0.000 0.718 193 K HN 0.021 nan 8.250 nan 0.000 0.438 194 D N 0.855 121.222 120.400 -0.056 0.000 2.087 194 D HA -0.240 4.400 4.640 0.000 0.000 0.192 194 D C 1.963 178.217 176.300 -0.077 0.000 0.993 194 D CA 1.355 55.306 54.000 -0.080 0.000 0.828 194 D CB -0.451 40.279 40.800 -0.115 0.000 0.968 194 D HN 0.287 nan 8.370 nan 0.000 0.448 195 Q N 0.822 120.579 119.800 -0.072 0.000 2.112 195 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 195 Q C 1.770 177.738 176.000 -0.053 0.000 0.987 195 Q CA 1.695 57.457 55.803 -0.069 0.000 0.858 195 Q CB -0.081 28.632 28.738 -0.042 0.000 0.905 195 Q HN 0.338 nan 8.270 nan 0.000 0.420 196 E N -0.348 119.829 120.200 -0.038 0.000 2.152 196 E HA -0.203 4.147 4.350 0.000 0.000 0.192 196 E C 2.017 178.594 176.600 -0.038 0.000 0.983 196 E CA 0.973 57.352 56.400 -0.035 0.000 0.818 196 E CB 0.092 29.776 29.700 -0.028 0.000 0.758 196 E HN 0.331 nan 8.360 nan 0.000 0.467 197 Q N 0.850 120.631 119.800 -0.032 0.000 2.083 197 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 197 Q C 1.993 178.004 176.000 0.017 0.000 0.969 197 Q CA 1.085 56.877 55.803 -0.018 0.000 0.838 197 Q CB -0.097 28.630 28.738 -0.017 0.000 0.900 197 Q HN 0.256 nan 8.270 nan 0.000 0.436 198 L N -0.181 121.055 121.223 0.022 0.000 2.042 198 L HA -0.192 4.148 4.340 0.000 0.000 0.210 198 L C 2.251 179.174 176.870 0.089 0.000 1.076 198 L CA 1.146 56.053 54.840 0.112 0.000 0.749 198 L CB -0.496 41.574 42.059 0.019 0.000 0.893 198 L HN 0.296 nan 8.230 nan 0.000 0.432 199 I N -0.488 120.072 120.570 -0.017 0.000 2.252 199 I HA -0.264 3.906 4.170 0.000 0.000 0.245 199 I C 2.522 178.554 176.117 -0.141 0.000 1.102 199 I CA 1.264 62.531 61.300 -0.055 0.000 1.385 199 I CB -0.381 37.582 38.000 -0.062 0.000 1.064 199 I HN 0.349 nan 8.210 nan 0.000 0.414 200 E N 0.877 120.990 120.200 -0.145 0.000 2.338 200 E HA -0.211 4.139 4.350 0.000 0.000 0.197 200 E C 0.604 176.970 176.600 -0.391 0.000 1.007 200 E CA 0.869 57.128 56.400 -0.235 0.000 0.849 200 E CB 0.158 29.780 29.700 -0.130 0.000 0.774 200 E HN 0.401 nan 8.360 nan 0.000 0.506 201 D N -0.156 120.076 120.400 -0.280 0.000 2.388 201 D HA 0.020 4.660 4.640 0.000 0.000 0.221 201 D C -0.437 175.446 176.300 -0.697 0.000 1.133 201 D CA 0.045 53.836 54.000 -0.347 0.000 0.831 201 D CB 0.167 40.985 40.800 0.031 0.000 0.962 201 D HN 0.234 nan 8.370 nan 0.000 0.502 202 H N -1.036 117.845 119.070 -0.315 0.000 2.862 202 H HA -0.200 4.356 4.556 0.000 0.000 0.290 202 H C 0.353 175.505 175.328 -0.293 0.000 1.211 202 H CA 0.519 56.419 56.048 -0.246 0.000 1.140 202 H CB -1.930 27.699 29.762 -0.221 0.000 1.341 202 H HN 0.256 nan 8.280 nan 0.000 0.392 203 F N -0.480 119.578 119.950 0.179 0.000 2.482 203 F HA 0.197 4.724 4.527 0.000 0.000 0.278 203 F C 1.380 177.410 175.800 0.383 0.000 0.969 203 F CA -0.055 58.061 58.000 0.194 0.000 1.223 203 F CB -0.025 39.003 39.000 0.047 0.000 1.140 203 F HN 0.059 nan 8.300 nan 0.000 0.672 204 L N 1.203 122.648 121.223 0.369 0.000 2.399 204 L HA 0.371 4.711 4.340 0.000 0.000 0.266 204 L C -0.403 176.364 176.870 -0.171 0.000 1.114 204 L CA -1.206 53.629 54.840 -0.008 0.000 0.804 204 L CB 0.198 42.113 42.059 -0.240 0.000 1.146 204 L HN 0.070 nan 8.230 nan 0.000 0.451 205 F N 0.710 120.362 119.950 -0.497 0.000 2.506 205 F HA 0.389 4.916 4.527 0.000 0.000 0.351 205 F C 0.753 176.430 175.800 -0.204 0.000 1.136 205 F CA -0.876 56.756 58.000 -0.614 0.000 1.298 205 F CB -0.562 37.767 39.000 -1.119 0.000 1.145 205 F HN 0.721 nan 8.300 nan 0.000 0.593 206 E N 1.973 122.216 120.200 0.071 0.000 2.569 206 E HA 0.140 4.490 4.350 0.000 0.000 0.258 206 E C -0.754 175.872 176.600 0.043 0.000 1.390 206 E CA -0.834 55.582 56.400 0.026 0.000 1.049 206 E CB 0.356 30.049 29.700 -0.011 0.000 1.009 206 E HN 0.652 nan 8.360 nan 0.000 0.580 207 K N 0.980 121.360 120.400 -0.033 0.000 2.326 207 K HA 0.096 4.416 4.320 0.000 0.000 0.275 207 K C -1.798 174.615 176.600 -0.311 0.000 1.018 207 K CA -1.484 54.730 56.287 -0.122 0.000 0.962 207 K CB 0.488 32.931 32.500 -0.095 0.000 0.953 207 K HN 0.448 nan 8.250 nan 0.000 0.475 208 P HA -0.056 nan 4.420 nan 0.000 0.271 208 P C -0.008 177.021 177.300 -0.450 0.000 1.601 208 P CA 0.560 63.137 63.100 -0.871 0.000 0.856 208 P CB -0.609 30.064 31.700 -1.711 0.000 1.820 209 T N -4.888 109.503 114.554 -0.271 0.000 3.069 209 T HA 0.229 4.579 4.350 0.000 0.000 0.252 209 T C 1.159 175.803 174.700 -0.094 0.000 1.053 209 T CA -0.252 61.752 62.100 -0.161 0.000 0.964 209 T CB -0.129 68.670 68.868 -0.114 0.000 1.005 209 T HN 0.139 nan 8.240 nan 0.000 0.532 210 G N 0.631 109.373 108.800 -0.097 0.000 2.562 210 G HA2 0.399 4.359 3.960 0.000 0.000 0.233 210 G HA3 0.399 4.359 3.960 0.000 0.000 0.233 210 G C 1.143 176.030 174.900 -0.023 0.000 1.266 210 G CA -0.181 44.892 45.100 -0.043 0.000 0.852 210 G HN 0.401 nan 8.290 nan 0.000 0.581 211 A N 1.792 124.622 122.820 0.016 0.000 1.898 211 A HA -0.010 4.310 4.320 0.000 0.000 0.216 211 A C 2.283 179.871 177.584 0.007 0.000 1.181 211 A CA 1.727 53.774 52.037 0.016 0.000 0.620 211 A CB -0.376 18.647 19.000 0.038 0.000 0.819 211 A HN 0.871 nan 8.150 nan 0.000 0.442 212 L N -0.733 120.497 121.223 0.011 0.000 2.109 212 L HA 0.042 4.382 4.340 0.000 0.000 0.207 212 L C 2.103 178.972 176.870 -0.002 0.000 1.086 212 L CA 1.869 56.714 54.840 0.009 0.000 0.760 212 L CB -0.462 41.604 42.059 0.013 0.000 0.910 212 L HN 0.356 nan 8.230 nan 0.000 0.437 213 L N -0.991 120.223 121.223 -0.016 0.000 2.395 213 L HA -0.038 4.302 4.340 0.000 0.000 0.218 213 L C 2.084 178.935 176.870 -0.031 0.000 1.130 213 L CA 1.666 56.490 54.840 -0.026 0.000 0.826 213 L CB -0.485 41.539 42.059 -0.058 0.000 0.941 213 L HN 0.567 nan 8.230 nan 0.000 0.451 214 T N -5.283 109.251 114.554 -0.033 0.000 3.021 214 T HA -0.059 4.291 4.350 0.000 0.000 0.245 214 T C 1.787 176.486 174.700 -0.001 0.000 1.028 214 T CA 0.822 62.906 62.100 -0.026 0.000 1.139 214 T CB -0.866 67.978 68.868 -0.040 0.000 0.884 214 T HN 0.417 nan 8.240 nan 0.000 0.457 215 T N 1.359 115.914 114.554 0.002 0.000 2.951 215 T HA -0.041 4.309 4.350 0.000 0.000 0.268 215 T C 2.311 177.022 174.700 0.019 0.000 1.073 215 T CA 1.290 63.397 62.100 0.011 0.000 1.134 215 T CB -0.753 68.120 68.868 0.008 0.000 0.884 215 T HN 0.559 nan 8.240 nan 0.000 0.479 216 S N 0.911 116.620 115.700 0.016 0.000 2.436 216 S HA 0.404 4.874 4.470 0.000 0.000 0.228 216 S C 1.941 176.559 174.600 0.030 0.000 1.014 216 S CA 0.509 58.721 58.200 0.019 0.000 0.950 216 S CB -0.516 62.693 63.200 0.015 0.000 0.784 216 S HN 1.233 nan 8.310 nan 0.000 0.504 217 G N -0.602 108.217 108.800 0.032 0.000 2.164 217 G HA2 -0.182 3.778 3.960 0.000 0.000 0.154 217 G HA3 -0.182 3.778 3.960 0.000 0.000 0.154 217 G C 0.574 175.506 174.900 0.054 0.000 1.014 217 G CA -0.150 44.975 45.100 0.042 0.000 0.683 217 G HN 0.491 nan 8.290 nan 0.000 0.500 218 C N 0.847 120.176 119.300 0.049 0.000 2.500 218 C HA 0.498 4.958 4.460 0.000 0.000 0.273 218 C C 2.706 177.772 174.990 0.127 0.000 1.428 218 C CA 1.522 60.583 59.018 0.072 0.000 1.766 218 C CB -0.598 27.171 27.740 0.049 0.000 1.817 218 C HN 0.906 nan 8.230 nan 0.000 0.543 219 A N -0.294 122.587 122.820 0.101 0.000 2.430 219 A HA 0.236 4.556 4.320 0.000 0.000 0.243 219 A C 0.733 178.433 177.584 0.193 0.000 1.254 219 A CA -0.268 51.862 52.037 0.155 0.000 0.914 219 A CB -0.187 18.779 19.000 -0.057 0.000 0.998 219 A HN 0.585 nan 8.150 nan 0.000 0.515 220 R N 1.639 122.224 120.500 0.142 0.000 2.537 220 R HA 0.117 4.457 4.340 0.000 0.000 0.281 220 R C -0.537 175.859 176.300 0.159 0.000 0.988 220 R CA 0.698 56.873 56.100 0.124 0.000 1.077 220 R CB -0.021 30.332 30.300 0.089 0.000 0.932 220 R HN 0.380 nan 8.270 nan 0.000 0.409 221 D N 0.593 121.083 120.400 0.150 0.000 2.873 221 D HA -0.217 4.423 4.640 0.000 0.000 0.228 221 D C -0.725 175.671 176.300 0.160 0.000 1.122 221 D CA 0.763 54.840 54.000 0.128 0.000 0.758 221 D CB -0.942 39.906 40.800 0.081 0.000 1.094 221 D HN 0.553 nan 8.370 nan 0.000 0.434 222 W N 2.280 123.593 121.300 0.021 0.000 2.272 222 W HA 0.305 4.965 4.660 -0.000 0.000 0.318 222 W C -1.606 174.930 176.519 0.029 0.000 1.255 222 W CA -1.140 56.219 57.345 0.024 0.000 1.200 222 W CB 0.721 30.191 29.460 0.018 0.000 1.170 222 W HN -0.054 nan 8.180 nan 0.000 0.549 223 P HA 0.038 nan 4.420 nan 0.000 0.262 223 P C -0.253 176.799 177.300 -0.414 0.000 1.651 223 P CA -0.050 62.576 63.100 -0.791 0.000 1.119 223 P CB -0.072 31.271 31.700 -0.596 0.000 1.552 224 D N 1.387 121.672 120.400 -0.191 0.000 2.451 224 D HA 0.106 4.746 4.640 0.000 0.000 0.254 224 D C 1.396 177.629 176.300 -0.112 0.000 1.204 224 D CA 1.891 55.831 54.000 -0.101 0.000 0.896 224 D CB 0.141 40.923 40.800 -0.030 0.000 1.136 224 D HN 0.379 nan 8.370 nan 0.000 0.499 225 G N 3.816 112.569 108.800 -0.078 0.000 2.176 225 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 225 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 225 G C 0.454 175.324 174.900 -0.050 0.000 0.979 225 G CA 0.044 45.116 45.100 -0.047 0.000 0.641 225 G HN 0.542 nan 8.290 nan 0.000 0.530 226 R N 0.567 120.978 120.500 -0.149 0.000 2.404 226 R HA 0.723 5.063 4.340 0.000 0.000 0.291 226 R C 0.770 177.108 176.300 0.064 0.000 1.025 226 R CA 0.680 56.692 56.100 -0.146 0.000 0.991 226 R CB 1.489 31.457 30.300 -0.554 0.000 1.053 226 R HN 0.823 nan 8.270 nan 0.000 0.479 227 G N 0.567 109.544 108.800 0.296 0.000 2.606 227 G HA2 0.554 4.514 3.960 0.000 0.000 0.300 227 G HA3 0.554 4.514 3.960 0.000 0.000 0.300 227 G C -1.696 173.487 174.900 0.472 0.000 1.360 227 G CA -0.554 44.725 45.100 0.299 0.000 0.783 227 G HN 0.515 nan 8.290 nan 0.000 0.484 228 I N -0.809 119.921 120.570 0.266 0.000 2.647 228 I HA 0.783 4.953 4.170 0.000 0.000 0.295 228 I C -1.898 174.518 176.117 0.497 0.000 1.078 228 I CA -1.301 60.264 61.300 0.440 0.000 1.048 228 I CB 2.345 40.503 38.000 0.264 0.000 1.239 228 I HN 0.721 nan 8.210 nan 0.000 0.421 229 W N 7.751 129.280 121.300 0.381 0.000 2.739 229 W HA 0.630 5.290 4.660 0.000 0.000 0.331 229 W C -1.377 175.245 176.519 0.172 0.000 1.049 229 W CA -0.079 57.408 57.345 0.236 0.000 1.234 229 W CB 0.949 30.540 29.460 0.218 0.000 1.404 229 W HN 0.693 nan 8.180 nan 0.000 0.477 230 H N 1.678 120.387 119.070 -0.602 0.000 2.960 230 H HA 0.548 5.104 4.556 0.000 0.000 0.323 230 H C -0.588 174.142 175.328 -0.996 0.000 1.326 230 H CA -1.181 54.467 56.048 -0.666 0.000 1.124 230 H CB 0.513 30.157 29.762 -0.198 0.000 1.853 230 H HN 0.402 nan 8.280 nan 0.000 0.536 231 N N -0.086 118.428 118.700 -0.310 0.000 2.366 231 N HA 0.079 4.819 4.740 0.000 0.000 0.277 231 N C 0.102 175.646 175.510 0.056 0.000 1.275 231 N CA -0.523 52.428 53.050 -0.164 0.000 0.964 231 N CB 0.106 38.624 38.487 0.052 0.000 1.167 231 N HN 0.708 nan 8.380 nan 0.000 0.568 232 N N 0.019 118.726 118.700 0.012 0.000 2.270 232 N HA -0.098 4.642 4.740 0.000 0.000 0.181 232 N C 0.900 176.424 175.510 0.023 0.000 1.016 232 N CA 0.865 53.935 53.050 0.035 0.000 0.870 232 N CB -0.086 38.405 38.487 0.007 0.000 0.979 232 N HN 0.660 nan 8.380 nan 0.000 0.431 233 E N 1.078 121.296 120.200 0.030 0.000 2.150 233 E HA -0.036 4.314 4.350 0.000 0.000 0.193 233 E C -0.081 176.505 176.600 -0.023 0.000 0.985 233 E CA 0.371 56.784 56.400 0.021 0.000 0.814 233 E CB -0.047 29.686 29.700 0.055 0.000 0.752 233 E HN 0.221 nan 8.360 nan 0.000 0.466 234 K N 0.604 120.971 120.400 -0.055 0.000 3.162 234 K HA -0.153 4.167 4.320 0.000 0.000 0.268 234 K C -0.163 176.461 176.600 0.040 0.000 1.062 234 K CA 0.632 56.785 56.287 -0.224 0.000 0.769 234 K CB -1.386 30.699 32.500 -0.691 0.000 1.274 234 K HN 0.283 nan 8.250 nan 0.000 0.478 235 N N -0.111 118.678 118.700 0.148 0.000 2.159 235 N HA 0.122 4.862 4.740 0.000 0.000 0.217 235 N C -0.542 175.180 175.510 0.354 0.000 1.223 235 N CA -0.209 52.974 53.050 0.222 0.000 0.896 235 N CB 0.490 39.078 38.487 0.169 0.000 1.064 235 N HN 0.143 nan 8.380 nan 0.000 0.518 236 F N 0.887 120.930 119.950 0.155 0.000 2.573 236 F HA 0.668 5.195 4.527 0.000 0.000 0.316 236 F C -1.759 174.248 175.800 0.344 0.000 1.148 236 F CA -1.277 56.866 58.000 0.238 0.000 0.940 236 F CB 1.152 40.306 39.000 0.257 0.000 1.214 236 F HN -0.153 nan 8.300 nan 0.000 0.448 237 L N 4.900 126.026 121.223 -0.163 0.000 2.403 237 L HA 0.868 5.208 4.340 0.000 0.000 0.253 237 L C -1.253 175.611 176.870 -0.011 0.000 1.045 237 L CA -1.098 53.804 54.840 0.104 0.000 0.845 237 L CB 2.140 44.309 42.059 0.182 0.000 1.447 237 L HN 0.292 nan 8.230 nan 0.000 0.411 238 V N -0.780 119.324 119.914 0.316 0.000 2.733 238 V HA 0.446 4.566 4.120 0.000 0.000 0.306 238 V C -1.575 174.833 176.094 0.524 0.000 1.084 238 V CA -0.490 61.934 62.300 0.208 0.000 0.905 238 V CB 2.124 33.956 31.823 0.015 0.000 1.010 238 V HN 0.558 nan 8.190 nan 0.000 0.424 239 W N 4.803 126.255 121.300 0.254 0.000 2.361 239 W HA 0.693 5.353 4.660 0.000 0.000 0.309 239 W C -0.298 176.355 176.519 0.223 0.000 1.122 239 W CA -1.418 56.153 57.345 0.376 0.000 1.208 239 W CB 1.133 30.830 29.460 0.395 0.000 1.246 239 W HN 0.346 nan 8.180 nan 0.000 0.490 240 I N 5.371 126.204 120.570 0.438 0.000 2.382 240 I HA 0.148 4.318 4.170 0.000 0.000 0.285 240 I C -0.143 176.028 176.117 0.090 0.000 1.007 240 I CA -0.721 60.700 61.300 0.200 0.000 1.142 240 I CB 0.866 38.927 38.000 0.101 0.000 1.289 240 I HN 0.397 nan 8.210 nan 0.000 0.453 241 N N 3.464 122.194 118.700 0.050 0.000 2.920 241 N HA -0.154 4.586 4.740 0.000 0.000 0.247 241 N C 0.183 175.630 175.510 -0.105 0.000 1.123 241 N CA 0.800 53.853 53.050 0.005 0.000 0.711 241 N CB -0.765 37.707 38.487 -0.026 0.000 1.065 241 N HN 0.790 nan 8.380 nan 0.000 0.554 242 E N 0.645 120.744 120.200 -0.167 0.000 3.281 242 E HA 0.143 4.493 4.350 0.000 0.000 0.467 242 E C 1.083 177.665 176.600 -0.030 0.000 0.293 242 E CA -0.318 55.943 56.400 -0.231 0.000 2.729 242 E CB 0.327 29.673 29.700 -0.589 0.000 2.276 242 E HN 0.274 nan 8.360 nan 0.000 0.424 243 E N -0.078 120.115 120.200 -0.011 0.000 2.118 243 E HA -0.148 4.202 4.350 0.000 0.000 0.195 243 E C -0.145 176.471 176.600 0.027 0.000 0.992 243 E CA 1.129 57.546 56.400 0.028 0.000 0.804 243 E CB 0.158 29.887 29.700 0.048 0.000 0.741 243 E HN 0.220 nan 8.360 nan 0.000 0.458 244 D N -2.369 118.062 120.400 0.052 0.000 2.449 244 D HA 0.146 4.786 4.640 0.000 0.000 0.250 244 D C 0.533 176.887 176.300 0.090 0.000 1.050 244 D CA -0.454 53.562 54.000 0.027 0.000 1.024 244 D CB 0.853 41.682 40.800 0.048 0.000 1.218 244 D HN 0.174 nan 8.370 nan 0.000 0.566 245 H N -0.500 118.585 119.070 0.025 0.000 2.395 245 H HA 0.126 4.682 4.556 0.000 0.000 0.299 245 H C 0.197 175.531 175.328 0.010 0.000 1.070 245 H CA 0.688 56.738 56.048 0.004 0.000 1.356 245 H CB 0.539 30.293 29.762 -0.013 0.000 1.401 245 H HN 0.133 nan 8.280 nan 0.000 0.524 246 I N 0.330 120.994 120.570 0.156 0.000 2.692 246 I HA 0.306 4.476 4.170 0.000 0.000 0.293 246 I C -0.813 175.361 176.117 0.095 0.000 1.200 246 I CA -0.807 60.549 61.300 0.094 0.000 1.036 246 I CB 2.573 40.585 38.000 0.019 0.000 1.258 246 I HN -0.056 nan 8.210 nan 0.000 0.421 247 R N 4.462 125.032 120.500 0.117 0.000 2.502 247 R HA 0.604 4.944 4.340 0.000 0.000 0.300 247 R C -1.434 174.839 176.300 -0.044 0.000 0.984 247 R CA -0.823 55.305 56.100 0.047 0.000 0.882 247 R CB 2.524 32.869 30.300 0.074 0.000 1.180 247 R HN 0.334 nan 8.270 nan 0.000 0.444 248 V N 5.685 125.572 119.914 -0.045 0.000 2.394 248 V HA 0.524 4.644 4.120 0.000 0.000 0.282 248 V C 0.278 176.405 176.094 0.055 0.000 1.031 248 V CA -0.523 61.738 62.300 -0.065 0.000 0.881 248 V CB 1.539 33.335 31.823 -0.046 0.000 0.982 248 V HN 0.546 nan 8.190 nan 0.000 0.451 249 I N 3.495 124.050 120.570 -0.025 0.000 2.608 249 I HA 0.569 4.739 4.170 0.000 0.000 0.295 249 I C -0.206 176.102 176.117 0.318 0.000 1.049 249 I CA -0.224 61.125 61.300 0.083 0.000 1.063 249 I CB 2.316 40.236 38.000 -0.134 0.000 1.248 249 I HN 0.572 nan 8.210 nan 0.000 0.424 250 S N 7.388 123.323 115.700 0.390 0.000 2.532 250 S HA 0.911 5.381 4.470 0.000 0.000 0.299 250 S C -0.734 173.988 174.600 0.204 0.000 1.105 250 S CA -0.594 57.845 58.200 0.399 0.000 1.018 250 S CB 0.870 64.355 63.200 0.475 0.000 1.021 250 S HN 0.651 nan 8.310 nan 0.000 0.483 251 M N 3.259 122.972 119.600 0.189 0.000 2.721 251 M HA 0.662 5.142 4.480 0.000 0.000 0.271 251 M C -2.008 174.368 176.300 0.127 0.000 1.259 251 M CA -0.803 54.565 55.300 0.114 0.000 0.835 251 M CB 1.925 34.568 32.600 0.071 0.000 1.689 251 M HN 0.725 nan 8.290 nan 0.000 0.470 252 Q N 0.301 120.148 119.800 0.079 0.000 2.829 252 Q HA 0.512 4.852 4.340 0.000 0.000 0.296 252 Q C -2.110 173.920 176.000 0.050 0.000 0.893 252 Q CA -1.238 54.616 55.803 0.085 0.000 0.772 252 Q CB 1.833 30.621 28.738 0.084 0.000 1.489 252 Q HN 0.784 nan 8.270 nan 0.000 0.420 253 K N 0.237 120.672 120.400 0.059 0.000 2.218 253 K HA 0.727 5.047 4.320 0.000 0.000 0.276 253 K C 0.139 176.772 176.600 0.056 0.000 1.022 253 K CA 1.136 57.452 56.287 0.049 0.000 0.946 253 K CB 1.298 33.832 32.500 0.056 0.000 1.000 253 K HN 0.897 nan 8.250 nan 0.000 0.468 254 G N 0.768 109.605 108.800 0.061 0.000 2.341 254 G HA2 -0.049 3.911 3.960 0.000 0.000 0.196 254 G HA3 -0.049 3.911 3.960 0.000 0.000 0.196 254 G C 0.125 175.094 174.900 0.116 0.000 1.231 254 G CA -0.431 44.717 45.100 0.080 0.000 1.155 254 G HN 0.703 nan 8.290 nan 0.000 0.529 255 G N -0.694 108.191 108.800 0.141 0.000 3.735 255 G HA2 0.441 4.401 3.960 0.000 0.000 0.283 255 G HA3 0.441 4.401 3.960 0.000 0.000 0.283 255 G C -0.071 174.913 174.900 0.139 0.000 1.007 255 G CA 0.992 46.235 45.100 0.238 0.000 0.821 255 G HN 0.569 nan 8.290 nan 0.000 0.505 256 D N 1.121 121.568 120.400 0.079 0.000 2.845 256 D HA 0.199 4.839 4.640 0.000 0.000 0.235 256 D C 1.870 178.190 176.300 0.034 0.000 1.158 256 D CA -0.294 53.722 54.000 0.026 0.000 0.990 256 D CB 0.044 40.860 40.800 0.027 0.000 1.094 256 D HN 0.118 nan 8.370 nan 0.000 0.486 257 L N 0.962 122.203 121.223 0.029 0.000 2.013 257 L HA -0.220 4.120 4.340 0.000 0.000 0.212 257 L C 2.269 179.187 176.870 0.079 0.000 1.073 257 L CA 1.359 56.234 54.840 0.058 0.000 0.753 257 L CB -0.048 42.048 42.059 0.062 0.000 0.890 257 L HN 0.206 nan 8.230 nan 0.000 0.432 258 K N -0.473 119.954 120.400 0.045 0.000 2.152 258 K HA -0.221 4.099 4.320 0.000 0.000 0.206 258 K C 1.884 178.518 176.600 0.057 0.000 1.048 258 K CA 1.298 57.646 56.287 0.102 0.000 0.933 258 K CB -0.072 32.459 32.500 0.052 0.000 0.721 258 K HN 0.422 nan 8.250 nan 0.000 0.447 259 A N 0.332 123.168 122.820 0.026 0.000 1.873 259 A HA -0.089 4.231 4.320 0.000 0.000 0.215 259 A C 2.210 179.809 177.584 0.025 0.000 1.186 259 A CA 1.528 53.563 52.037 -0.003 0.000 0.616 259 A CB -0.646 18.360 19.000 0.010 0.000 0.823 259 A HN 0.142 nan 8.150 nan 0.000 0.442 260 V N -0.877 119.087 119.914 0.082 0.000 2.255 260 V HA -0.241 3.879 4.120 0.000 0.000 0.247 260 V C 2.301 178.534 176.094 0.231 0.000 1.051 260 V CA 2.136 64.516 62.300 0.133 0.000 1.018 260 V CB -0.989 30.901 31.823 0.112 0.000 0.641 260 V HN 0.607 nan 8.190 nan 0.000 0.445 261 F N 0.760 120.733 119.950 0.037 0.000 2.287 261 F HA -0.179 4.348 4.527 0.000 0.000 0.301 261 F C 2.494 178.333 175.800 0.065 0.000 1.069 261 F CA 1.565 59.620 58.000 0.091 0.000 1.372 261 F CB -0.671 38.376 39.000 0.078 0.000 1.056 261 F HN 0.150 nan 8.300 nan 0.000 0.523 262 S N -0.606 115.043 115.700 -0.087 0.000 2.406 262 S HA -0.037 4.433 4.470 0.000 0.000 0.224 262 S C 2.294 176.783 174.600 -0.185 0.000 1.030 262 S CA 0.468 58.416 58.200 -0.419 0.000 0.958 262 S CB -0.115 62.710 63.200 -0.624 0.000 0.811 262 S HN 0.419 nan 8.310 nan 0.000 0.489 263 R N -0.506 119.957 120.500 -0.062 0.000 2.066 263 R HA -0.041 4.299 4.340 0.000 0.000 0.232 263 R C 2.105 178.368 176.300 -0.062 0.000 1.131 263 R CA 1.572 57.624 56.100 -0.080 0.000 0.955 263 R CB -0.514 29.783 30.300 -0.005 0.000 0.851 263 R HN 0.497 nan 8.270 nan 0.000 0.432 264 F N 1.040 121.003 119.950 0.021 0.000 2.091 264 F HA -0.242 4.285 4.527 0.000 0.000 0.299 264 F C 2.063 177.913 175.800 0.083 0.000 1.103 264 F CA 1.835 59.912 58.000 0.129 0.000 1.228 264 F CB -0.440 38.702 39.000 0.237 0.000 0.984 264 F HN 0.068 nan 8.300 nan 0.000 0.477 265 A N 0.429 123.276 122.820 0.044 0.000 1.898 265 A HA -0.126 4.194 4.320 0.000 0.000 0.216 265 A C 2.433 179.914 177.584 -0.172 0.000 1.181 265 A CA 1.449 53.437 52.037 -0.082 0.000 0.620 265 A CB -0.781 18.198 19.000 -0.035 0.000 0.819 265 A HN 0.460 nan 8.150 nan 0.000 0.442 266 R N -0.571 119.822 120.500 -0.178 0.000 2.064 266 R HA -0.091 4.249 4.340 0.000 0.000 0.228 266 R C 2.375 178.523 176.300 -0.253 0.000 1.144 266 R CA 1.593 57.581 56.100 -0.188 0.000 0.932 266 R CB -0.876 29.312 30.300 -0.186 0.000 0.833 266 R HN 0.435 nan 8.270 nan 0.000 0.429 267 G N 1.906 110.449 108.800 -0.429 0.000 2.469 267 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 267 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 267 G C 1.363 176.159 174.900 -0.172 0.000 1.150 267 G CA 0.925 45.659 45.100 -0.609 0.000 0.763 267 G HN 0.328 nan 8.290 nan 0.000 0.561 268 L N 0.645 121.736 121.223 -0.220 0.000 1.970 268 L HA 0.012 4.352 4.340 0.000 0.000 0.212 268 L C 2.784 179.559 176.870 -0.159 0.000 1.071 268 L CA 1.565 56.273 54.840 -0.221 0.000 0.751 268 L CB -0.901 40.856 42.059 -0.502 0.000 0.889 268 L HN 0.247 nan 8.230 nan 0.000 0.432 269 L N -0.474 120.655 121.223 -0.156 0.000 2.013 269 L HA -0.235 4.105 4.340 0.000 0.000 0.212 269 L C 2.721 179.540 176.870 -0.085 0.000 1.073 269 L CA 1.449 56.226 54.840 -0.106 0.000 0.753 269 L CB -0.821 41.184 42.059 -0.089 0.000 0.890 269 L HN 0.353 nan 8.230 nan 0.000 0.432 270 E N -0.137 120.012 120.200 -0.086 0.000 2.070 270 E HA -0.198 4.152 4.350 0.000 0.000 0.197 270 E C 2.303 178.866 176.600 -0.061 0.000 1.004 270 E CA 1.420 57.781 56.400 -0.064 0.000 0.805 270 E CB -0.447 29.219 29.700 -0.058 0.000 0.744 270 E HN 0.326 nan 8.360 nan 0.000 0.451 271 V N 1.409 121.285 119.914 -0.064 0.000 2.220 271 V HA -0.257 3.863 4.120 0.000 0.000 0.246 271 V C 2.196 178.238 176.094 -0.087 0.000 1.049 271 V CA 2.044 64.291 62.300 -0.088 0.000 1.003 271 V CB -0.598 31.169 31.823 -0.093 0.000 0.634 271 V HN 0.264 nan 8.190 nan 0.000 0.444 272 E N -0.628 119.515 120.200 -0.094 0.000 2.333 272 E HA -0.274 4.076 4.350 0.000 0.000 0.200 272 E C 2.344 178.913 176.600 -0.051 0.000 1.010 272 E CA 1.078 57.430 56.400 -0.081 0.000 0.841 272 E CB -0.124 29.519 29.700 -0.094 0.000 0.757 272 E HN 0.455 nan 8.360 nan 0.000 0.508 273 R N 0.370 120.839 120.500 -0.052 0.000 2.090 273 R HA -0.010 4.330 4.340 0.000 0.000 0.219 273 R C 2.120 178.398 176.300 -0.037 0.000 1.100 273 R CA 0.409 56.485 56.100 -0.041 0.000 0.991 273 R CB -0.010 30.266 30.300 -0.041 0.000 0.893 273 R HN 0.131 nan 8.270 nan 0.000 0.443 274 L N 0.630 121.827 121.223 -0.044 0.000 2.217 274 L HA -0.083 4.257 4.340 0.000 0.000 0.211 274 L C 2.489 179.346 176.870 -0.020 0.000 1.107 274 L CA 0.632 55.448 54.840 -0.039 0.000 0.783 274 L CB -0.172 41.853 42.059 -0.057 0.000 0.919 274 L HN 0.242 nan 8.230 nan 0.000 0.442 275 M N -0.362 119.228 119.600 -0.017 0.000 2.156 275 M HA -0.177 4.303 4.480 0.000 0.000 0.264 275 M C 2.283 178.610 176.300 0.044 0.000 1.067 275 M CA 1.576 56.899 55.300 0.039 0.000 1.131 275 M CB -0.744 31.862 32.600 0.010 0.000 1.368 275 M HN 0.158 nan 8.290 nan 0.000 0.416 276 K N 0.433 120.833 120.400 -0.001 0.000 2.025 276 K HA -0.187 4.133 4.320 0.000 0.000 0.207 276 K C 1.875 178.443 176.600 -0.053 0.000 1.049 276 K CA 1.467 57.740 56.287 -0.023 0.000 0.933 276 K CB -0.080 32.408 32.500 -0.021 0.000 0.714 276 K HN 0.284 nan 8.250 nan 0.000 0.438 277 E N -0.291 119.883 120.200 -0.043 0.000 2.265 277 E HA -0.177 4.173 4.350 0.000 0.000 0.196 277 E C 0.917 177.473 176.600 -0.073 0.000 0.996 277 E CA 0.983 57.352 56.400 -0.050 0.000 0.832 277 E CB 0.056 29.734 29.700 -0.036 0.000 0.756 277 E HN 0.391 nan 8.360 nan 0.000 0.491 278 C N 0.123 119.373 119.300 -0.084 0.000 2.697 278 C HA 0.322 4.782 4.460 0.000 0.000 0.267 278 C C 1.251 175.959 174.990 -0.471 0.000 1.278 278 C CA 0.387 59.315 59.018 -0.151 0.000 1.708 278 C CB -0.775 26.990 27.740 0.041 0.000 1.860 278 C HN 0.663 nan 8.230 nan 0.000 0.589 279 G N 1.233 109.818 108.800 -0.359 0.000 2.248 279 G HA2 -0.199 3.761 3.960 0.000 0.000 0.263 279 G HA3 -0.199 3.761 3.960 0.000 0.000 0.263 279 G C -0.473 174.113 174.900 -0.523 0.000 1.082 279 G CA -0.121 44.756 45.100 -0.372 0.000 0.863 279 G HN 0.775 nan 8.290 nan 0.000 0.495 280 H N -0.620 118.434 119.070 -0.026 0.000 2.646 280 H HA 0.567 5.123 4.556 0.000 0.000 0.328 280 H C 0.849 176.170 175.328 -0.012 0.000 0.998 280 H CA -0.113 55.920 56.048 -0.024 0.000 1.225 280 H CB 1.596 31.335 29.762 -0.039 0.000 1.457 280 H HN 0.462 nan 8.280 nan 0.000 0.505 281 G N 2.612 111.469 108.800 0.096 0.000 2.503 281 G HA2 0.373 4.333 3.960 0.000 0.000 0.257 281 G HA3 0.373 4.333 3.960 0.000 0.000 0.257 281 G C -0.455 174.501 174.900 0.093 0.000 1.214 281 G CA -0.618 44.524 45.100 0.070 0.000 0.839 281 G HN 0.479 nan 8.290 nan 0.000 0.559 282 L N 1.557 122.850 121.223 0.115 0.000 2.317 282 L HA 0.342 4.682 4.340 0.000 0.000 0.281 282 L C 0.677 177.665 176.870 0.198 0.000 1.024 282 L CA -0.676 54.266 54.840 0.170 0.000 0.810 282 L CB 1.942 44.136 42.059 0.225 0.000 1.240 282 L HN 0.436 nan 8.230 nan 0.000 0.427 283 M N 3.620 123.317 119.600 0.162 0.000 2.307 283 M HA 0.045 4.525 4.480 0.000 0.000 0.346 283 M C -0.879 175.473 176.300 0.086 0.000 1.552 283 M CA 0.509 55.853 55.300 0.073 0.000 1.116 283 M CB -0.169 32.434 32.600 0.005 0.000 1.889 283 M HN 0.459 nan 8.290 nan 0.000 0.460 284 H N 3.020 121.994 119.070 -0.160 0.000 2.856 284 H HA 0.409 4.965 4.556 0.000 0.000 0.355 284 H C -1.370 173.794 175.328 -0.274 0.000 1.079 284 H CA -0.742 55.102 56.048 -0.339 0.000 1.240 284 H CB 1.197 30.648 29.762 -0.518 0.000 1.701 284 H HN 0.711 nan 8.280 nan 0.000 0.527 285 N N 2.167 120.348 118.700 -0.866 0.000 2.495 285 N HA 0.102 4.842 4.740 0.000 0.000 0.280 285 N C 0.486 175.557 175.510 -0.732 0.000 1.168 285 N CA -0.226 52.449 53.050 -0.624 0.000 0.978 285 N CB 1.392 39.576 38.487 -0.505 0.000 1.191 285 N HN 0.754 nan 8.380 nan 0.000 0.497 286 D N 0.014 120.227 120.400 -0.312 0.000 2.162 286 D HA 0.050 4.690 4.640 0.000 0.000 0.205 286 D C 1.516 177.762 176.300 -0.091 0.000 0.964 286 D CA 1.156 55.069 54.000 -0.145 0.000 0.847 286 D CB 0.272 41.046 40.800 -0.043 0.000 0.988 286 D HN 0.442 nan 8.370 nan 0.000 0.480 287 R N -0.561 119.893 120.500 -0.077 0.000 2.140 287 R HA 0.197 4.537 4.340 0.000 0.000 0.213 287 R C 1.373 177.681 176.300 0.014 0.000 1.059 287 R CA 0.351 56.465 56.100 0.023 0.000 1.000 287 R CB 0.201 30.541 30.300 0.066 0.000 0.910 287 R HN 0.221 nan 8.270 nan 0.000 0.455 288 L N 0.387 121.495 121.223 -0.192 0.000 2.769 288 L HA 0.283 4.623 4.340 0.000 0.000 0.240 288 L C 0.900 177.490 176.870 -0.468 0.000 1.163 288 L CA 0.011 54.651 54.840 -0.334 0.000 0.962 288 L CB 0.622 42.394 42.059 -0.480 0.000 1.258 288 L HN 0.366 nan 8.230 nan 0.000 0.513 289 G N 0.227 108.748 108.800 -0.465 0.000 2.578 289 G HA2 -0.356 3.604 3.960 0.000 0.000 0.284 289 G HA3 -0.356 3.604 3.960 0.000 0.000 0.284 289 G C -0.370 174.200 174.900 -0.550 0.000 1.283 289 G CA -0.102 44.717 45.100 -0.468 0.000 0.944 289 G HN 0.164 nan 8.290 nan 0.000 0.558 290 Y N -0.023 120.223 120.300 -0.090 0.000 2.411 290 Y HA 0.495 5.045 4.550 0.000 0.000 0.333 290 Y C 1.337 177.119 175.900 -0.197 0.000 1.186 290 Y CA 0.101 58.165 58.100 -0.060 0.000 1.381 290 Y CB 0.492 38.964 38.460 0.020 0.000 1.273 290 Y HN 0.450 nan 8.280 nan 0.000 0.546 291 I N 2.526 123.064 120.570 -0.053 0.000 2.460 291 I HA 0.399 4.569 4.170 0.000 0.000 0.298 291 I C -0.319 175.759 176.117 -0.065 0.000 0.989 291 I CA -0.269 60.931 61.300 -0.165 0.000 1.173 291 I CB 1.175 38.969 38.000 -0.343 0.000 1.338 291 I HN 0.602 nan 8.210 nan 0.000 0.456 292 C N 1.958 121.250 119.300 -0.014 0.000 3.157 292 C HA 0.328 4.788 4.460 0.000 0.000 0.368 292 C C 1.937 177.006 174.990 0.133 0.000 1.623 292 C CA -0.202 58.831 59.018 0.024 0.000 1.530 292 C CB 1.975 29.724 27.740 0.015 0.000 2.152 292 C HN 0.868 nan 8.230 nan 0.000 0.456 293 T N -0.189 114.403 114.554 0.064 0.000 2.821 293 T HA -0.085 4.265 4.350 0.000 0.000 0.267 293 T C 0.490 175.205 174.700 0.024 0.000 1.046 293 T CA 1.194 63.339 62.100 0.074 0.000 1.139 293 T CB -0.083 68.791 68.868 0.010 0.000 0.871 293 T HN 0.766 nan 8.240 nan 0.000 0.454 294 C N 1.918 121.216 119.300 -0.004 0.000 2.376 294 C HA 0.474 4.934 4.460 0.000 0.000 0.335 294 C C -1.557 173.392 174.990 -0.069 0.000 1.229 294 C CA -2.319 56.651 59.018 -0.081 0.000 1.867 294 C CB 1.318 29.024 27.740 -0.056 0.000 2.319 294 C HN 0.220 nan 8.230 nan 0.000 0.515 295 P HA -0.122 nan 4.420 nan 0.000 0.222 295 P C 1.400 178.756 177.300 0.094 0.000 1.142 295 P CA 2.193 65.265 63.100 -0.047 0.000 0.788 295 P CB -0.023 31.635 31.700 -0.069 0.000 0.767 296 T N -6.207 108.336 114.554 -0.018 0.000 3.088 296 T HA 0.059 4.409 4.350 0.000 0.000 0.259 296 T C 1.012 175.697 174.700 -0.024 0.000 1.122 296 T CA 0.417 62.453 62.100 -0.106 0.000 1.095 296 T CB -0.488 68.192 68.868 -0.312 0.000 0.930 296 T HN -0.039 nan 8.240 nan 0.000 0.508 297 N N 1.431 120.129 118.700 -0.003 0.000 2.761 297 N HA 0.403 5.143 4.740 0.000 0.000 0.317 297 N C -0.811 174.678 175.510 -0.034 0.000 1.546 297 N CA -0.014 53.025 53.050 -0.019 0.000 1.015 297 N CB 0.433 38.908 38.487 -0.019 0.000 1.343 297 N HN 0.514 nan 8.380 nan 0.000 0.504 298 M N -1.121 118.427 119.600 -0.087 0.000 2.578 298 M HA 0.444 4.924 4.480 0.000 0.000 0.321 298 M C 1.141 177.216 176.300 -0.375 0.000 1.182 298 M CA -0.430 54.723 55.300 -0.244 0.000 0.965 298 M CB 2.162 34.533 32.600 -0.381 0.000 1.694 298 M HN 0.371 nan 8.290 nan 0.000 0.461 299 G N 0.913 109.447 108.800 -0.445 0.000 3.594 299 G HA2 -0.336 3.624 3.960 0.000 0.000 0.285 299 G HA3 -0.336 3.624 3.960 0.000 0.000 0.285 299 G C 0.705 175.414 174.900 -0.318 0.000 1.551 299 G CA 0.630 45.250 45.100 -0.800 0.000 1.061 299 G HN 0.786 nan 8.290 nan 0.000 0.624 300 T N -0.364 114.101 114.554 -0.149 0.000 3.043 300 T HA 0.314 4.664 4.350 0.000 0.000 0.263 300 T C 1.780 176.512 174.700 0.054 0.000 1.094 300 T CA 1.691 63.857 62.100 0.110 0.000 1.127 300 T CB -0.006 68.968 68.868 0.177 0.000 0.905 300 T HN 2.062 nan 8.240 nan 0.000 0.490 301 V N -0.202 119.703 119.914 -0.015 0.000 3.292 301 V HA -0.179 3.941 4.120 0.000 0.000 0.184 301 V C 0.602 176.698 176.094 0.003 0.000 0.459 301 V CA 0.638 62.931 62.300 -0.012 0.000 1.088 301 V CB -2.890 28.930 31.823 -0.005 0.000 1.239 301 V HN 0.549 nan 8.190 nan 0.000 1.148 302 V N 1.049 120.969 119.914 0.009 0.000 2.432 302 V HA 0.389 4.509 4.120 0.000 0.000 0.271 302 V C 0.650 176.688 176.094 -0.094 0.000 1.046 302 V CA 0.020 62.305 62.300 -0.024 0.000 0.945 302 V CB 1.467 33.286 31.823 -0.006 0.000 0.992 302 V HN 0.544 nan 8.190 nan 0.000 0.471 303 R N 4.279 124.694 120.500 -0.142 0.000 2.337 303 R HA 0.704 5.044 4.340 0.000 0.000 0.319 303 R C -0.567 175.610 176.300 -0.204 0.000 0.954 303 R CA -0.328 55.685 56.100 -0.144 0.000 0.840 303 R CB 1.239 31.474 30.300 -0.108 0.000 1.164 303 R HN 0.771 nan 8.270 nan 0.000 0.472 304 A N 3.039 125.750 122.820 -0.183 0.000 2.304 304 A HA 0.581 4.901 4.320 0.000 0.000 0.314 304 A C -0.707 176.810 177.584 -0.112 0.000 1.187 304 A CA -0.487 51.430 52.037 -0.200 0.000 0.810 304 A CB 1.297 20.149 19.000 -0.246 0.000 1.183 304 A HN 0.796 nan 8.150 nan 0.000 0.487 305 S N 0.896 116.534 115.700 -0.102 0.000 2.685 305 S HA 0.860 5.330 4.470 0.000 0.000 0.282 305 S C -0.759 173.802 174.600 -0.066 0.000 1.159 305 S CA -0.032 58.129 58.200 -0.065 0.000 0.833 305 S CB 1.466 64.632 63.200 -0.058 0.000 1.151 305 S HN 2.145 nan 8.310 nan 0.000 0.485 306 V N -0.969 118.913 119.914 -0.053 0.000 2.891 306 V HA 0.564 4.684 4.120 0.000 0.000 0.304 306 V C -1.146 174.961 176.094 0.021 0.000 1.171 306 V CA -0.821 61.446 62.300 -0.055 0.000 0.943 306 V CB 1.062 32.839 31.823 -0.076 0.000 1.037 306 V HN 1.100 nan 8.190 nan 0.000 0.427 307 H N 4.608 123.658 119.070 -0.033 0.000 3.224 307 H HA 0.389 4.945 4.556 0.000 0.000 0.265 307 H C -0.123 175.206 175.328 0.001 0.000 1.461 307 H CA -0.268 55.764 56.048 -0.027 0.000 1.509 307 H CB 0.721 30.434 29.762 -0.082 0.000 1.686 307 H HN 0.567 nan 8.280 nan 0.000 0.514 308 L N 3.897 125.209 121.223 0.149 0.000 2.275 308 L HA 0.316 4.656 4.340 0.000 0.000 0.288 308 L C -0.028 176.937 176.870 0.158 0.000 1.046 308 L CA -0.675 54.224 54.840 0.099 0.000 0.805 308 L CB 0.794 42.871 42.059 0.030 0.000 1.193 308 L HN 0.516 nan 8.230 nan 0.000 0.426 309 R N 5.672 126.257 120.500 0.142 0.000 2.229 309 R HA 0.437 4.777 4.340 0.000 0.000 0.328 309 R C -1.057 175.353 176.300 0.183 0.000 1.009 309 R CA -0.453 55.731 56.100 0.140 0.000 0.864 309 R CB 0.696 31.026 30.300 0.051 0.000 1.085 309 R HN 0.736 nan 8.270 nan 0.000 0.453 310 L N 5.184 126.504 121.223 0.161 0.000 2.839 310 L HA 0.311 4.651 4.340 0.000 0.000 0.259 310 L C 1.118 178.022 176.870 0.056 0.000 1.369 310 L CA -0.299 54.591 54.840 0.085 0.000 0.845 310 L CB 1.272 43.243 42.059 -0.147 0.000 1.181 310 L HN 0.849 nan 8.230 nan 0.000 0.529 311 A N 0.141 123.014 122.820 0.089 0.000 2.032 311 A HA -0.180 4.140 4.320 0.000 0.000 0.221 311 A C 1.677 179.132 177.584 -0.215 0.000 1.165 311 A CA 1.901 53.887 52.037 -0.086 0.000 0.645 311 A CB -0.309 18.575 19.000 -0.194 0.000 0.807 311 A HN 0.505 nan 8.150 nan 0.000 0.453 312 F N -1.558 118.377 119.950 -0.026 0.000 2.383 312 F HA 0.210 4.737 4.527 0.000 0.000 0.287 312 F C 1.950 177.704 175.800 -0.077 0.000 1.069 312 F CA 0.520 58.503 58.000 -0.029 0.000 1.402 312 F CB -0.468 38.532 39.000 -0.002 0.000 1.116 312 F HN 0.133 nan 8.300 nan 0.000 0.549 313 L N 0.888 122.134 121.223 0.038 0.000 2.083 313 L HA -0.200 4.140 4.340 0.000 0.000 0.209 313 L C 2.536 179.147 176.870 -0.431 0.000 1.083 313 L CA 1.612 56.343 54.840 -0.181 0.000 0.752 313 L CB -0.477 41.407 42.059 -0.292 0.000 0.899 313 L HN 0.304 nan 8.230 nan 0.000 0.433 314 E N -0.367 119.506 120.200 -0.545 0.000 2.160 314 E HA -0.305 4.045 4.350 0.000 0.000 0.195 314 E C 1.796 178.322 176.600 -0.123 0.000 0.991 314 E CA 1.244 57.294 56.400 -0.584 0.000 0.810 314 E CB -0.188 29.400 29.700 -0.187 0.000 0.742 314 E HN 0.264 nan 8.360 nan 0.000 0.466 315 K N 0.553 120.923 120.400 -0.050 0.000 2.362 315 K HA -0.014 4.306 4.320 0.000 0.000 0.200 315 K C 0.791 177.425 176.600 0.057 0.000 1.046 315 K CA 0.534 56.831 56.287 0.017 0.000 0.952 315 K CB -0.358 32.143 32.500 0.002 0.000 0.753 315 K HN 0.307 nan 8.250 nan 0.000 0.466 316 H N 1.188 120.251 119.070 -0.010 0.000 2.683 316 H HA 0.029 4.585 4.556 0.000 0.000 0.339 316 H C -1.724 173.649 175.328 0.076 0.000 1.081 316 H CA -1.613 54.453 56.048 0.029 0.000 1.432 316 H CB 1.312 31.084 29.762 0.017 0.000 1.462 316 H HN -0.067 nan 8.280 nan 0.000 0.557 317 P HA -0.102 nan 4.420 nan 0.000 0.221 317 P C 0.396 177.763 177.300 0.112 0.000 1.145 317 P CA 1.179 64.239 63.100 -0.067 0.000 0.795 317 P CB 0.296 31.881 31.700 -0.192 0.000 0.775 318 R N -2.199 118.525 120.500 0.374 0.000 2.546 318 R HA 0.170 4.510 4.340 0.000 0.000 0.320 318 R C 1.559 178.007 176.300 0.247 0.000 1.021 318 R CA -0.471 55.795 56.100 0.277 0.000 1.088 318 R CB -0.468 29.991 30.300 0.264 0.000 1.278 318 R HN 0.038 nan 8.270 nan 0.000 0.557 319 F N 2.793 122.807 119.950 0.106 0.000 2.025 319 F HA -0.254 4.273 4.527 0.000 0.000 0.297 319 F C 1.540 177.292 175.800 -0.079 0.000 1.132 319 F CA 1.701 59.685 58.000 -0.026 0.000 1.191 319 F CB -0.184 38.788 39.000 -0.046 0.000 0.963 319 F HN -0.010 nan 8.300 nan 0.000 0.481 320 D N 0.022 120.236 120.400 -0.310 0.000 2.178 320 D HA -0.213 4.427 4.640 0.000 0.000 0.201 320 D C 2.205 178.353 176.300 -0.254 0.000 0.980 320 D CA 1.448 55.185 54.000 -0.439 0.000 0.842 320 D CB -0.469 40.164 40.800 -0.278 0.000 0.948 320 D HN 0.605 nan 8.370 nan 0.000 0.472 321 E N 0.409 120.534 120.200 -0.125 0.000 2.106 321 E HA -0.140 4.210 4.350 0.000 0.000 0.192 321 E C 2.075 178.618 176.600 -0.094 0.000 0.984 321 E CA 0.436 56.783 56.400 -0.088 0.000 0.806 321 E CB -0.038 29.644 29.700 -0.029 0.000 0.750 321 E HN 0.175 nan 8.360 nan 0.000 0.458 322 M N 0.481 120.035 119.600 -0.076 0.000 2.200 322 M HA -0.075 4.405 4.480 0.000 0.000 0.265 322 M C 2.137 178.375 176.300 -0.104 0.000 1.066 322 M CA 0.849 56.110 55.300 -0.065 0.000 1.127 322 M CB 0.083 32.669 32.600 -0.024 0.000 1.379 322 M HN 0.198 nan 8.290 nan 0.000 0.420 323 L N -0.280 120.839 121.223 -0.174 0.000 2.042 323 L HA -0.170 4.170 4.340 0.000 0.000 0.210 323 L C 2.545 179.296 176.870 -0.199 0.000 1.076 323 L CA 1.585 56.297 54.840 -0.213 0.000 0.749 323 L CB -1.475 40.352 42.059 -0.386 0.000 0.893 323 L HN 0.467 nan 8.230 nan 0.000 0.432 324 G N 0.300 108.967 108.800 -0.221 0.000 2.480 324 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 324 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 324 G C 1.618 176.402 174.900 -0.193 0.000 1.200 324 G CA 0.743 45.699 45.100 -0.239 0.000 0.782 324 G HN 0.312 nan 8.290 nan 0.000 0.554 325 K N -0.007 120.314 120.400 -0.132 0.000 2.211 325 K HA 0.082 4.402 4.320 0.000 0.000 0.204 325 K C 2.218 178.768 176.600 -0.083 0.000 1.047 325 K CA 0.475 56.707 56.287 -0.092 0.000 0.935 325 K CB -0.229 32.234 32.500 -0.061 0.000 0.728 325 K HN 0.246 nan 8.250 nan 0.000 0.452 326 L N 0.790 121.961 121.223 -0.087 0.000 2.610 326 L HA 0.029 4.369 4.340 0.000 0.000 0.232 326 L C -0.126 176.707 176.870 -0.061 0.000 1.149 326 L CA -0.017 54.786 54.840 -0.062 0.000 0.872 326 L CB -0.130 41.896 42.059 -0.054 0.000 0.992 326 L HN 0.178 nan 8.230 nan 0.000 0.447 327 R N 0.313 120.750 120.500 -0.104 0.000 3.333 327 R HA -0.162 4.178 4.340 0.000 0.000 0.256 327 R C -0.661 175.627 176.300 -0.020 0.000 1.010 327 R CA 0.698 56.734 56.100 -0.107 0.000 0.680 327 R CB -2.588 27.674 30.300 -0.064 0.000 1.102 327 R HN 0.339 nan 8.270 nan 0.000 0.440 328 L N -0.977 120.213 121.223 -0.056 0.000 2.334 328 L HA 0.772 5.112 4.340 0.000 0.000 0.270 328 L C 1.283 178.186 176.870 0.054 0.000 1.018 328 L CA -0.621 54.225 54.840 0.011 0.000 0.811 328 L CB 1.978 44.017 42.059 -0.034 0.000 1.271 328 L HN 0.210 nan 8.230 nan 0.000 0.443 329 G N 0.510 109.409 108.800 0.165 0.000 2.511 329 G HA2 0.617 4.577 3.960 0.000 0.000 0.318 329 G HA3 0.617 4.577 3.960 0.000 0.000 0.318 329 G C -1.659 173.316 174.900 0.125 0.000 1.210 329 G CA -0.416 44.847 45.100 0.271 0.000 0.969 329 G HN 0.503 nan 8.290 nan 0.000 0.484 330 K N 0.154 120.638 120.400 0.140 0.000 2.468 330 K HA 0.667 4.987 4.320 0.000 0.000 0.252 330 K C -0.428 176.326 176.600 0.256 0.000 0.932 330 K CA -0.731 55.604 56.287 0.080 0.000 0.794 330 K CB 1.786 34.199 32.500 -0.144 0.000 1.241 330 K HN 0.654 nan 8.250 nan 0.000 0.428 331 R N 0.970 121.676 120.500 0.343 0.000 2.909 331 R HA 0.457 4.797 4.340 0.000 0.000 0.262 331 R C -0.561 176.048 176.300 0.515 0.000 1.095 331 R CA -1.201 55.182 56.100 0.472 0.000 0.965 331 R CB 1.108 31.555 30.300 0.245 0.000 1.300 331 R HN 0.683 nan 8.270 nan 0.000 0.442 332 G N -0.712 108.258 108.800 0.283 0.000 2.488 332 G HA2 0.312 4.272 3.960 0.000 0.000 0.318 332 G HA3 0.312 4.272 3.960 0.000 0.000 0.318 332 G C 0.312 175.246 174.900 0.057 0.000 1.188 332 G CA -0.385 44.805 45.100 0.150 0.000 0.944 332 G HN 0.433 nan 8.290 nan 0.000 0.495 333 T N 0.391 114.905 114.554 -0.066 0.000 2.995 333 T HA -0.009 4.341 4.350 0.000 0.000 0.269 333 T C 2.144 176.857 174.700 0.022 0.000 1.091 333 T CA 1.253 63.216 62.100 -0.229 0.000 1.128 333 T CB 0.048 68.694 68.868 -0.370 0.000 0.891 333 T HN 0.592 nan 8.240 nan 0.000 0.492 334 G N 0.297 109.127 108.800 0.050 0.000 3.141 334 G HA2 0.491 4.451 3.960 0.000 0.000 0.218 334 G HA3 0.491 4.451 3.960 0.000 0.000 0.218 334 G C 0.693 175.633 174.900 0.067 0.000 1.170 334 G CA 0.114 45.266 45.100 0.087 0.000 0.769 334 G HN 0.806 nan 8.290 nan 0.000 0.546 335 G N -0.307 108.540 108.800 0.077 0.000 2.549 335 G HA2 -0.197 3.763 3.960 0.000 0.000 0.404 335 G HA3 -0.197 3.763 3.960 0.000 0.000 0.404 335 G C 0.430 175.308 174.900 -0.038 0.000 1.292 335 G CA 0.216 45.357 45.100 0.068 0.000 0.935 335 G HN 0.156 nan 8.290 nan 0.000 0.512 336 E N -0.209 119.975 120.200 -0.028 0.000 2.119 336 E HA -0.247 4.103 4.350 0.000 0.000 0.221 336 E C 2.234 178.613 176.600 -0.369 0.000 1.062 336 E CA 2.393 58.744 56.400 -0.082 0.000 0.894 336 E CB -0.316 29.361 29.700 -0.039 0.000 0.785 336 E HN 1.092 nan 8.360 nan 0.000 0.472 337 S N 0.106 115.458 115.700 -0.580 0.000 3.697 337 S HA 0.225 4.695 4.470 0.000 0.000 0.207 337 S C -0.327 173.209 174.600 -1.773 0.000 1.459 337 S CA -0.028 57.270 58.200 -1.503 0.000 1.122 337 S CB 0.064 62.852 63.200 -0.686 0.000 1.311 337 S HN 0.296 nan 8.310 nan 0.000 0.487 338 S N 0.732 115.688 115.700 -1.239 0.000 2.615 338 S HA 0.729 5.199 4.470 0.000 0.000 0.269 338 S C -0.889 173.606 174.600 -0.175 0.000 1.161 338 S CA -1.120 56.800 58.200 -0.465 0.000 0.817 338 S CB 0.608 63.681 63.200 -0.212 0.000 1.131 338 S HN 0.379 nan 8.310 nan 0.000 0.467 339 L N 0.898 122.115 121.223 -0.010 0.000 2.347 339 L HA 0.850 5.190 4.340 0.000 0.000 0.268 339 L C 0.716 177.615 176.870 0.049 0.000 1.019 339 L CA -1.260 53.593 54.840 0.023 0.000 0.806 339 L CB 0.935 43.016 42.059 0.037 0.000 1.339 339 L HN 0.973 nan 8.230 nan 0.000 0.463 340 A N 0.332 123.174 122.820 0.037 0.000 2.488 340 A HA 0.445 4.765 4.320 0.000 0.000 0.249 340 A C 0.087 177.554 177.584 -0.195 0.000 1.083 340 A CA -0.148 51.720 52.037 -0.282 0.000 0.768 340 A CB -0.334 18.069 19.000 -0.996 0.000 1.017 340 A HN 0.659 nan 8.150 nan 0.000 0.496 341 T N 0.401 114.845 114.554 -0.183 0.000 2.758 341 T HA 0.485 4.835 4.350 0.000 0.000 0.285 341 T C -0.269 174.351 174.700 -0.133 0.000 0.981 341 T CA -0.011 62.014 62.100 -0.126 0.000 0.965 341 T CB 1.101 69.914 68.868 -0.092 0.000 0.927 341 T HN 0.818 nan 8.240 nan 0.000 0.448 342 D N 2.506 122.845 120.400 -0.102 0.000 2.705 342 D HA -0.223 4.417 4.640 0.000 0.000 0.240 342 D C 0.568 176.814 176.300 -0.089 0.000 1.137 342 D CA 1.148 55.098 54.000 -0.084 0.000 0.677 342 D CB -1.760 38.998 40.800 -0.068 0.000 1.049 342 D HN 0.922 nan 8.370 nan 0.000 0.427 343 S N -1.827 113.809 115.700 -0.106 0.000 3.319 343 S HA -0.257 4.213 4.470 0.000 0.000 0.319 343 S C 0.540 175.134 174.600 -0.009 0.000 1.236 343 S CA 1.342 59.515 58.200 -0.046 0.000 0.964 343 S CB -1.445 61.753 63.200 -0.002 0.000 1.040 343 S HN 0.608 nan 8.310 nan 0.000 0.620 344 T N 1.652 116.119 114.554 -0.144 0.000 2.758 344 T HA 0.586 4.936 4.350 0.000 0.000 0.285 344 T C -0.474 174.121 174.700 -0.175 0.000 0.981 344 T CA -0.180 61.879 62.100 -0.068 0.000 0.965 344 T CB 0.414 69.220 68.868 -0.104 0.000 0.927 344 T HN 0.217 nan 8.240 nan 0.000 0.448 345 Y N 1.297 121.611 120.300 0.023 0.000 2.487 345 Y HA 0.362 4.912 4.550 0.000 0.000 0.337 345 Y C 0.555 176.524 175.900 0.115 0.000 1.076 345 Y CA -1.435 56.705 58.100 0.068 0.000 1.115 345 Y CB 0.995 39.514 38.460 0.099 0.000 1.235 345 Y HN 0.468 nan 8.280 nan 0.000 0.468 346 D N 3.061 123.643 120.400 0.303 0.000 2.393 346 D HA 0.148 4.788 4.640 0.000 0.000 0.232 346 D C -0.926 175.500 176.300 0.209 0.000 1.192 346 D CA 0.063 54.244 54.000 0.302 0.000 0.882 346 D CB 0.151 41.112 40.800 0.268 0.000 1.038 346 D HN 0.252 nan 8.370 nan 0.000 0.499 347 I N 2.988 123.647 120.570 0.150 0.000 2.359 347 I HA 0.264 4.434 4.170 0.000 0.000 0.294 347 I C 0.656 176.797 176.117 0.039 0.000 0.987 347 I CA -0.552 60.797 61.300 0.081 0.000 1.225 347 I CB 0.974 39.001 38.000 0.045 0.000 1.366 347 I HN 0.388 nan 8.210 nan 0.000 0.466 348 S N 5.226 120.951 115.700 0.042 0.000 2.671 348 S HA 0.516 4.986 4.470 0.000 0.000 0.277 348 S C -0.794 173.831 174.600 0.041 0.000 1.165 348 S CA -1.056 57.157 58.200 0.021 0.000 0.822 348 S CB 2.028 65.234 63.200 0.011 0.000 1.150 348 S HN 0.609 nan 8.310 nan 0.000 0.479 349 N N 1.261 119.972 118.700 0.018 0.000 2.497 349 N HA -0.037 4.703 4.740 0.000 0.000 0.268 349 N C 0.535 176.101 175.510 0.094 0.000 1.171 349 N CA -0.574 52.505 53.050 0.049 0.000 0.948 349 N CB 0.485 38.975 38.487 0.005 0.000 1.069 349 N HN 0.932 nan 8.380 nan 0.000 0.460 350 W N 2.933 124.197 121.300 -0.060 0.000 2.452 350 W HA 0.149 4.809 4.660 0.000 0.000 0.313 350 W C 0.057 176.533 176.519 -0.071 0.000 1.176 350 W CA 0.974 58.276 57.345 -0.072 0.000 1.350 350 W CB -0.188 29.215 29.460 -0.095 0.000 1.148 350 W HN 0.607 nan 8.180 nan 0.000 0.498 351 A N 1.707 124.649 122.820 0.204 0.000 2.445 351 A HA 0.207 4.527 4.320 0.000 0.000 0.242 351 A C 0.869 178.516 177.584 0.104 0.000 1.075 351 A CA 0.301 52.430 52.037 0.153 0.000 0.777 351 A CB 0.315 19.436 19.000 0.201 0.000 1.013 351 A HN 0.476 nan 8.150 nan 0.000 0.493 352 R N 1.079 121.694 120.500 0.193 0.000 2.612 352 R HA 0.284 4.624 4.340 0.000 0.000 0.260 352 R C -0.315 175.977 176.300 -0.013 0.000 0.943 352 R CA -0.303 55.847 56.100 0.083 0.000 1.036 352 R CB 0.313 30.635 30.300 0.037 0.000 1.520 352 R HN 0.600 nan 8.270 nan 0.000 0.563 353 L N 1.013 122.169 121.223 -0.111 0.000 2.317 353 L HA 0.469 4.809 4.340 0.000 0.000 0.281 353 L C 0.193 176.995 176.870 -0.112 0.000 1.024 353 L CA 0.210 54.764 54.840 -0.477 0.000 0.810 353 L CB 1.744 43.054 42.059 -1.248 0.000 1.240 353 L HN 0.503 nan 8.230 nan 0.000 0.427 354 G N 2.996 111.964 108.800 0.281 0.000 2.160 354 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 354 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 354 G C -0.129 174.889 174.900 0.196 0.000 1.022 354 G CA 0.235 45.523 45.100 0.314 0.000 0.741 354 G HN 0.594 nan 8.290 nan 0.000 0.508 355 K N -0.895 119.580 120.400 0.125 0.000 2.578 355 K HA 0.592 4.912 4.320 0.000 0.000 0.287 355 K C 0.084 176.695 176.600 0.018 0.000 1.010 355 K CA -0.235 56.087 56.287 0.059 0.000 0.889 355 K CB 1.582 34.143 32.500 0.101 0.000 1.514 355 K HN 0.504 nan 8.250 nan 0.000 0.424 356 S N -0.053 115.658 115.700 0.019 0.000 2.672 356 S HA 0.189 4.659 4.470 0.000 0.000 0.276 356 S C 0.839 175.502 174.600 0.105 0.000 1.207 356 S CA -0.287 57.940 58.200 0.046 0.000 1.002 356 S CB 1.418 64.645 63.200 0.046 0.000 0.998 356 S HN 0.600 nan 8.310 nan 0.000 0.542 357 E N 1.122 121.417 120.200 0.158 0.000 2.048 357 E HA -0.211 4.139 4.350 0.000 0.000 0.202 357 E C 2.150 178.817 176.600 0.111 0.000 1.021 357 E CA 1.843 58.347 56.400 0.175 0.000 0.825 357 E CB -0.248 29.649 29.700 0.330 0.000 0.756 357 E HN 0.675 nan 8.360 nan 0.000 0.454 358 R N 0.906 121.558 120.500 0.252 0.000 2.073 358 R HA -0.200 4.140 4.340 0.000 0.000 0.234 358 R C 2.011 178.370 176.300 0.098 0.000 1.134 358 R CA 1.808 58.066 56.100 0.264 0.000 0.952 358 R CB -0.203 30.287 30.300 0.317 0.000 0.850 358 R HN 0.276 nan 8.270 nan 0.000 0.433 359 E N 0.545 120.793 120.200 0.081 0.000 2.065 359 E HA -0.246 4.104 4.350 0.000 0.000 0.201 359 E C 2.171 178.786 176.600 0.025 0.000 1.016 359 E CA 1.890 58.320 56.400 0.051 0.000 0.818 359 E CB -0.226 29.504 29.700 0.051 0.000 0.749 359 E HN 0.360 nan 8.360 nan 0.000 0.453 360 L N 0.481 121.710 121.223 0.010 0.000 2.046 360 L HA -0.193 4.147 4.340 0.000 0.000 0.208 360 L C 2.526 179.354 176.870 -0.070 0.000 1.077 360 L CA 0.788 55.618 54.840 -0.016 0.000 0.747 360 L CB -0.421 41.628 42.059 -0.016 0.000 0.896 360 L HN 0.074 nan 8.230 nan 0.000 0.432 361 V N -0.454 119.364 119.914 -0.159 0.000 2.490 361 V HA -0.303 3.817 4.120 0.000 0.000 0.250 361 V C 2.401 178.450 176.094 -0.074 0.000 1.061 361 V CA 1.820 63.985 62.300 -0.225 0.000 1.064 361 V CB -0.478 31.016 31.823 -0.548 0.000 0.670 361 V HN 0.461 nan 8.190 nan 0.000 0.461 362 Q N 0.097 119.885 119.800 -0.020 0.000 2.083 362 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 362 Q C 2.075 178.093 176.000 0.029 0.000 0.969 362 Q CA 1.715 57.532 55.803 0.024 0.000 0.838 362 Q CB -0.370 28.392 28.738 0.039 0.000 0.900 362 Q HN 0.446 nan 8.270 nan 0.000 0.436 363 V N 0.839 120.764 119.914 0.018 0.000 2.453 363 V HA -0.271 3.849 4.120 0.000 0.000 0.252 363 V C 2.249 178.357 176.094 0.024 0.000 1.068 363 V CA 1.725 64.038 62.300 0.021 0.000 1.070 363 V CB -0.638 31.197 31.823 0.021 0.000 0.664 363 V HN 0.446 nan 8.190 nan 0.000 0.461 364 L N -0.394 120.842 121.223 0.022 0.000 1.973 364 L HA -0.127 4.213 4.340 0.000 0.000 0.208 364 L C 2.528 179.455 176.870 0.094 0.000 1.073 364 L CA 1.677 56.539 54.840 0.037 0.000 0.746 364 L CB -0.289 41.783 42.059 0.021 0.000 0.891 364 L HN 0.177 nan 8.230 nan 0.000 0.433 365 V N 0.425 120.434 119.914 0.157 0.000 2.277 365 V HA -0.403 3.717 4.120 0.000 0.000 0.255 365 V C 2.069 178.266 176.094 0.173 0.000 1.074 365 V CA 2.378 64.831 62.300 0.254 0.000 1.058 365 V CB -0.748 31.156 31.823 0.135 0.000 0.656 365 V HN 0.521 nan 8.190 nan 0.000 0.449 366 D N 0.030 120.484 120.400 0.090 0.000 2.269 366 D HA -0.029 4.611 4.640 0.000 0.000 0.208 366 D C 2.087 178.408 176.300 0.034 0.000 0.963 366 D CA 1.300 55.334 54.000 0.056 0.000 0.864 366 D CB -0.277 40.544 40.800 0.035 0.000 0.936 366 D HN 0.522 nan 8.370 nan 0.000 0.505 367 G N 0.019 108.836 108.800 0.028 0.000 2.494 367 G HA2 -0.058 3.902 3.960 0.000 0.000 0.216 367 G HA3 -0.058 3.902 3.960 0.000 0.000 0.216 367 G C 1.679 176.564 174.900 -0.026 0.000 1.140 367 G CA 0.247 45.345 45.100 -0.003 0.000 0.801 367 G HN 0.233 nan 8.290 nan 0.000 0.536 368 V N 1.215 121.110 119.914 -0.031 0.000 2.500 368 V HA -0.077 4.043 4.120 0.000 0.000 0.243 368 V C 2.500 178.541 176.094 -0.088 0.000 1.039 368 V CA 1.133 63.351 62.300 -0.136 0.000 1.053 368 V CB -0.486 31.093 31.823 -0.408 0.000 0.695 368 V HN 0.186 nan 8.190 nan 0.000 0.463 369 N N 0.951 119.675 118.700 0.039 0.000 2.021 369 N HA -0.223 4.517 4.740 0.000 0.000 0.198 369 N C 1.743 177.232 175.510 -0.035 0.000 1.041 369 N CA 1.984 55.057 53.050 0.037 0.000 0.862 369 N CB -0.624 37.904 38.487 0.068 0.000 1.048 369 N HN 0.458 nan 8.380 nan 0.000 0.427 370 L N 0.754 121.958 121.223 -0.031 0.000 2.201 370 L HA 0.037 4.377 4.340 0.000 0.000 0.212 370 L C 1.958 178.784 176.870 -0.073 0.000 1.105 370 L CA 1.094 55.905 54.840 -0.049 0.000 0.775 370 L CB -0.272 41.766 42.059 -0.034 0.000 0.913 370 L HN 0.146 nan 8.230 nan 0.000 0.440 371 L N -1.003 120.173 121.223 -0.079 0.000 2.023 371 L HA -0.163 4.177 4.340 0.000 0.000 0.205 371 L C 2.503 179.288 176.870 -0.141 0.000 1.073 371 L CA 1.357 56.144 54.840 -0.088 0.000 0.745 371 L CB -0.401 41.618 42.059 -0.067 0.000 0.900 371 L HN 0.250 nan 8.230 nan 0.000 0.435 372 I N 0.204 120.659 120.570 -0.192 0.000 2.163 372 I HA -0.293 3.877 4.170 0.000 0.000 0.243 372 I C 2.735 178.669 176.117 -0.305 0.000 1.085 372 I CA 1.346 62.446 61.300 -0.334 0.000 1.347 372 I CB -0.606 37.147 38.000 -0.411 0.000 1.044 372 I HN 0.208 nan 8.210 nan 0.000 0.408 373 A N -0.307 122.393 122.820 -0.200 0.000 2.070 373 A HA -0.199 4.121 4.320 0.000 0.000 0.220 373 A C 2.400 179.901 177.584 -0.139 0.000 1.159 373 A CA 1.492 53.436 52.037 -0.155 0.000 0.656 373 A CB -0.973 17.966 19.000 -0.102 0.000 0.800 373 A HN 0.552 nan 8.150 nan 0.000 0.453 374 C N -1.328 117.890 119.300 -0.137 0.000 2.475 374 C HA -0.009 4.451 4.460 0.000 0.000 0.279 374 C C 2.335 177.249 174.990 -0.127 0.000 1.322 374 C CA 1.104 60.043 59.018 -0.132 0.000 1.734 374 C CB -0.942 26.715 27.740 -0.138 0.000 2.005 374 C HN 0.781 nan 8.230 nan 0.000 0.495 375 D N 0.332 120.657 120.400 -0.126 0.000 2.224 375 D HA -0.096 4.544 4.640 0.000 0.000 0.205 375 D C 2.181 178.395 176.300 -0.144 0.000 0.965 375 D CA 1.102 55.062 54.000 -0.066 0.000 0.852 375 D CB 0.062 40.880 40.800 0.029 0.000 0.947 375 D HN 0.423 nan 8.370 nan 0.000 0.494 376 K N 0.012 120.309 120.400 -0.172 0.000 2.007 376 K HA -0.046 4.274 4.320 0.000 0.000 0.206 376 K C 2.072 178.571 176.600 -0.168 0.000 1.047 376 K CA 0.717 56.899 56.287 -0.175 0.000 0.937 376 K CB 0.080 32.490 32.500 -0.150 0.000 0.718 376 K HN -0.029 nan 8.250 nan 0.000 0.438 377 K N 1.100 121.424 120.400 -0.127 0.000 2.160 377 K HA -0.138 4.182 4.320 0.000 0.000 0.206 377 K C 2.114 178.661 176.600 -0.088 0.000 1.047 377 K CA 1.203 57.433 56.287 -0.094 0.000 0.930 377 K CB -0.275 32.179 32.500 -0.076 0.000 0.720 377 K HN 0.205 nan 8.250 nan 0.000 0.450 378 L N 0.381 121.546 121.223 -0.097 0.000 2.131 378 L HA -0.109 4.231 4.340 0.000 0.000 0.206 378 L C 2.559 179.362 176.870 -0.112 0.000 1.087 378 L CA 0.851 55.671 54.840 -0.034 0.000 0.767 378 L CB -0.334 41.759 42.059 0.057 0.000 0.917 378 L HN 0.237 nan 8.230 nan 0.000 0.441 379 E N 0.738 120.681 120.200 -0.428 0.000 2.033 379 E HA -0.260 4.090 4.350 0.000 0.000 0.199 379 E C 1.899 178.345 176.600 -0.257 0.000 1.011 379 E CA 1.438 57.400 56.400 -0.730 0.000 0.815 379 E CB -0.086 29.064 29.700 -0.917 0.000 0.755 379 E HN 0.436 nan 8.360 nan 0.000 0.451 380 A N -0.145 122.568 122.820 -0.179 0.000 2.258 380 A HA 0.181 4.501 4.320 0.000 0.000 0.206 380 A C 1.385 178.944 177.584 -0.042 0.000 1.222 380 A CA 0.932 52.917 52.037 -0.087 0.000 0.822 380 A CB -0.848 18.108 19.000 -0.074 0.000 0.804 380 A HN 0.505 nan 8.150 nan 0.000 0.483 381 G N -1.317 107.466 108.800 -0.028 0.000 2.198 381 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 381 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 381 G C 0.008 174.913 174.900 0.007 0.000 1.025 381 G CA 0.598 45.704 45.100 0.010 0.000 0.769 381 G HN 0.724 nan 8.290 nan 0.000 0.507 382 Q N -0.101 119.695 119.800 -0.006 0.000 2.248 382 Q HA 0.644 4.984 4.340 0.000 0.000 0.263 382 Q C 0.580 176.584 176.000 0.007 0.000 1.007 382 Q CA -0.139 55.661 55.803 -0.005 0.000 0.877 382 Q CB 1.264 29.989 28.738 -0.022 0.000 1.315 382 Q HN 0.582 nan 8.270 nan 0.000 0.454 383 S N 1.560 117.268 115.700 0.012 0.000 2.537 383 S HA 0.308 4.778 4.470 0.000 0.000 0.275 383 S C 0.632 175.233 174.600 0.001 0.000 1.272 383 S CA -0.643 57.573 58.200 0.027 0.000 1.050 383 S CB 0.302 63.522 63.200 0.033 0.000 0.961 383 S HN 0.679 nan 8.310 nan 0.000 0.496 384 I N -1.229 119.334 120.570 -0.011 0.000 3.914 384 I HA 0.259 4.429 4.170 0.000 0.000 0.333 384 I C 1.283 177.374 176.117 -0.042 0.000 1.449 384 I CA -0.299 60.965 61.300 -0.061 0.000 1.135 384 I CB -0.114 37.799 38.000 -0.145 0.000 1.073 384 I HN 0.629 nan 8.210 nan 0.000 0.401 385 D N 3.532 123.940 120.400 0.012 0.000 2.157 385 D HA -0.294 4.346 4.640 0.000 0.000 0.191 385 D C 1.411 177.714 176.300 0.006 0.000 1.004 385 D CA 2.454 56.473 54.000 0.031 0.000 0.854 385 D CB 0.078 40.901 40.800 0.038 0.000 0.936 385 D HN 0.694 nan 8.370 nan 0.000 0.446 386 D N -0.492 119.905 120.400 -0.005 0.000 2.305 386 D HA -0.102 4.538 4.640 0.000 0.000 0.206 386 D C 2.160 178.449 176.300 -0.019 0.000 0.974 386 D CA 0.255 54.250 54.000 -0.009 0.000 0.871 386 D CB -0.591 40.205 40.800 -0.007 0.000 0.947 386 D HN 0.407 nan 8.370 nan 0.000 0.516 387 M N 0.504 120.085 119.600 -0.032 0.000 2.558 387 M HA 0.177 4.657 4.480 0.000 0.000 0.255 387 M C 0.865 177.139 176.300 -0.043 0.000 1.113 387 M CA 0.343 55.619 55.300 -0.040 0.000 1.097 387 M CB 0.090 32.657 32.600 -0.054 0.000 1.426 387 M HN -0.164 nan 8.290 nan 0.000 0.488 388 I N 2.280 122.824 120.570 -0.043 0.000 2.529 388 I HA 0.153 4.323 4.170 0.000 0.000 0.284 388 I C -2.065 174.038 176.117 -0.023 0.000 1.082 388 I CA -2.038 59.240 61.300 -0.037 0.000 1.406 388 I CB -0.029 37.953 38.000 -0.030 0.000 1.405 388 I HN -0.208 nan 8.210 nan 0.000 0.548 389 P HA 0.062 nan 4.420 nan 0.000 0.265 389 P C -0.478 176.814 177.300 -0.013 0.000 1.193 389 P CA -0.146 62.943 63.100 -0.018 0.000 0.765 389 P CB 0.466 32.152 31.700 -0.023 0.000 0.823 390 K N 0.000 120.395 120.400 -0.008 0.000 2.780 390 K HA 0.000 4.320 4.320 0.000 0.000 0.191 390 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 390 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543