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 3l2f_1_J 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 0.000 176.126 176.000 0.211 0.000 1.003 6 Q CA 0.000 55.926 55.803 0.204 0.000 1.022 6 Q CB 0.000 28.818 28.738 0.134 0.000 1.108 7 D N 0.277 120.771 120.400 0.158 0.000 2.103 7 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 7 D C 1.869 178.264 176.300 0.157 0.000 0.997 7 D CA 2.201 56.278 54.000 0.129 0.000 0.833 7 D CB -0.454 40.413 40.800 0.112 0.000 0.961 7 D HN 0.382 nan 8.370 nan 0.000 0.447 8 Y N -0.393 119.961 120.300 0.090 0.000 2.053 8 Y HA -0.300 4.250 4.550 -0.000 0.000 0.277 8 Y C 2.249 178.231 175.900 0.137 0.000 1.159 8 Y CA 2.306 60.464 58.100 0.096 0.000 1.125 8 Y CB -0.682 37.834 38.460 0.093 0.000 0.969 8 Y HN 0.170 nan 8.280 nan 0.000 0.492 9 F N -0.583 119.455 119.950 0.147 0.000 2.120 9 F HA -0.321 4.206 4.527 -0.000 0.000 0.300 9 F C 2.100 177.901 175.800 0.002 0.000 1.095 9 F CA 1.713 59.754 58.000 0.068 0.000 1.249 9 F CB -0.455 38.597 39.000 0.086 0.000 0.995 9 F HN -0.090 nan 8.300 nan 0.000 0.480 10 V N 1.578 121.438 119.914 -0.090 0.000 2.295 10 V HA -0.348 3.772 4.120 -0.000 0.000 0.246 10 V C 2.222 178.205 176.094 -0.185 0.000 1.049 10 V CA 2.489 64.676 62.300 -0.188 0.000 1.024 10 V CB -0.889 30.907 31.823 -0.045 0.000 0.648 10 V HN 0.459 nan 8.190 nan 0.000 0.447 11 K N 0.237 120.553 120.400 -0.141 0.000 2.504 11 K HA -0.022 4.298 4.320 -0.000 0.000 0.195 11 K C 0.878 177.379 176.600 -0.165 0.000 1.036 11 K CA 1.145 57.355 56.287 -0.129 0.000 0.984 11 K CB -0.206 32.232 32.500 -0.103 0.000 0.788 11 K HN 0.411 nan 8.250 nan 0.000 0.488 12 N N 1.760 120.317 118.700 -0.238 0.000 2.380 12 N HA 0.042 4.782 4.740 -0.000 0.000 0.255 12 N C 0.510 175.898 175.510 -0.204 0.000 1.158 12 N CA -0.073 52.853 53.050 -0.207 0.000 0.878 12 N CB 0.617 38.971 38.487 -0.221 0.000 1.138 12 N HN 0.295 nan 8.380 nan 0.000 0.509 13 R N 0.563 120.931 120.500 -0.221 0.000 2.159 13 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 13 R C 1.205 177.407 176.300 -0.162 0.000 1.131 13 R CA 1.107 57.066 56.100 -0.234 0.000 0.982 13 R CB 0.153 30.347 30.300 -0.176 0.000 0.868 13 R HN -0.021 nan 8.270 nan 0.000 0.453 14 V N -0.311 119.516 119.914 -0.145 0.000 2.548 14 V HA 0.020 4.140 4.120 -0.000 0.000 0.249 14 V C 1.540 177.484 176.094 -0.250 0.000 1.055 14 V CA 1.389 63.555 62.300 -0.222 0.000 1.065 14 V CB -0.503 31.174 31.823 -0.243 0.000 0.681 14 V HN 0.676 nan 8.190 nan 0.000 0.462 15 G N -0.339 108.408 108.800 -0.088 0.000 2.137 15 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 15 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 15 G C -0.017 175.040 174.900 0.262 0.000 1.002 15 G CA 0.310 45.445 45.100 0.059 0.000 0.702 15 G HN 0.639 nan 8.290 nan 0.000 0.515 16 H N -0.198 118.863 119.070 -0.016 0.000 2.731 16 H HA 0.605 5.161 4.556 -0.000 0.000 0.368 16 H C 0.654 175.941 175.328 -0.070 0.000 1.168 16 H CA -0.488 55.546 56.048 -0.024 0.000 1.181 16 H CB 1.722 31.481 29.762 -0.005 0.000 1.743 16 H HN 0.382 nan 8.280 nan 0.000 0.547 17 S N 1.194 116.913 115.700 0.031 0.000 2.593 17 S HA 0.166 4.636 4.470 -0.000 0.000 0.269 17 S C -0.243 174.211 174.600 -0.244 0.000 1.334 17 S CA -0.728 57.416 58.200 -0.093 0.000 1.015 17 S CB 0.768 63.928 63.200 -0.067 0.000 0.912 17 S HN 0.553 nan 8.310 nan 0.000 0.541 18 K N 2.122 122.213 120.400 -0.515 0.000 2.414 18 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 18 K C -2.152 173.814 176.600 -1.056 0.000 1.037 18 K CA -2.109 53.429 56.287 -1.248 0.000 0.980 18 K CB 1.210 32.612 32.500 -1.829 0.000 1.280 18 K HN 0.452 nan 8.250 nan 0.000 0.451 19 P HA -0.165 nan 4.420 nan 0.000 0.234 19 P C 0.102 177.362 177.300 -0.068 0.000 1.162 19 P CA 0.902 63.983 63.100 -0.033 0.000 0.759 19 P CB -0.070 31.771 31.700 0.235 0.000 0.813 20 W N 1.344 122.316 121.300 -0.546 0.000 2.630 20 W HA 0.126 4.786 4.660 0.000 0.000 0.275 20 W C 1.996 178.419 176.519 -0.160 0.000 1.192 20 W CA 0.482 57.459 57.345 -0.613 0.000 1.410 20 W CB -1.197 27.457 29.460 -1.344 0.000 1.075 20 W HN -0.052 nan 8.180 nan 0.000 0.581 21 E N 0.888 120.791 120.200 -0.495 0.000 2.017 21 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 21 E C 2.085 178.650 176.600 -0.057 0.000 0.997 21 E CA 1.781 58.066 56.400 -0.191 0.000 0.804 21 E CB -1.034 28.473 29.700 -0.321 0.000 0.757 21 E HN 0.165 nan 8.360 nan 0.000 0.448 22 S N -0.548 115.097 115.700 -0.091 0.000 2.515 22 S HA 0.086 4.556 4.470 -0.000 0.000 0.231 22 S C 1.268 175.845 174.600 -0.037 0.000 0.987 22 S CA 0.845 59.012 58.200 -0.054 0.000 0.936 22 S CB -0.335 62.820 63.200 -0.074 0.000 0.766 22 S HN 0.681 nan 8.310 nan 0.000 0.528 23 G N 1.698 110.498 108.800 -0.000 0.000 2.149 23 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.235 23 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.235 23 G C 0.337 175.222 174.900 -0.025 0.000 1.018 23 G CA 0.489 45.614 45.100 0.042 0.000 0.728 23 G HN 0.648 nan 8.290 nan 0.000 0.508 24 K N -1.150 119.143 120.400 -0.178 0.000 2.399 24 K HA 0.638 4.958 4.320 -0.000 0.000 0.204 24 K C -0.250 176.097 176.600 -0.422 0.000 1.023 24 K CA -0.453 55.628 56.287 -0.344 0.000 1.127 24 K CB 0.513 32.691 32.500 -0.537 0.000 0.856 24 K HN 0.169 nan 8.250 nan 0.000 0.514 25 F N 1.873 121.933 119.950 0.183 0.000 2.561 25 F HA 0.412 4.939 4.527 -0.000 0.000 0.313 25 F C -0.421 175.577 175.800 0.329 0.000 1.126 25 F CA -1.361 56.789 58.000 0.251 0.000 0.918 25 F CB 1.950 41.142 39.000 0.321 0.000 1.199 25 F HN -0.194 nan 8.300 nan 0.000 0.444 26 K N 1.112 121.748 120.400 0.394 0.000 2.098 26 K HA 0.684 5.004 4.320 -0.000 0.000 0.257 26 K C 0.830 177.367 176.600 -0.104 0.000 0.999 26 K CA -0.328 56.057 56.287 0.164 0.000 0.924 26 K CB 1.126 33.661 32.500 0.058 0.000 1.028 26 K HN 0.644 nan 8.250 nan 0.000 0.466 27 A N 1.698 124.141 122.820 -0.629 0.000 1.948 27 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 27 A C 2.258 179.695 177.584 -0.244 0.000 1.177 27 A CA 2.262 53.663 52.037 -1.059 0.000 0.636 27 A CB -1.078 17.218 19.000 -1.173 0.000 0.815 27 A HN 0.850 nan 8.150 nan 0.000 0.449 28 A N 0.117 122.831 122.820 -0.177 0.000 1.986 28 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 28 A C 1.633 179.221 177.584 0.006 0.000 1.171 28 A CA 1.879 53.855 52.037 -0.101 0.000 0.640 28 A CB -0.559 18.373 19.000 -0.113 0.000 0.811 28 A HN 0.529 nan 8.150 nan 0.000 0.451 29 D N -0.960 119.458 120.400 0.029 0.000 2.312 29 D HA -0.076 4.564 4.640 -0.000 0.000 0.211 29 D C 1.320 177.632 176.300 0.020 0.000 0.964 29 D CA 1.098 55.127 54.000 0.049 0.000 0.877 29 D CB -0.204 40.672 40.800 0.126 0.000 0.924 29 D HN 0.507 nan 8.370 nan 0.000 0.515 30 N N -0.761 118.008 118.700 0.115 0.000 2.250 30 N HA -0.017 4.723 4.740 -0.000 0.000 0.190 30 N C -0.095 175.446 175.510 0.052 0.000 1.116 30 N CA -0.365 52.797 53.050 0.185 0.000 0.881 30 N CB 0.121 38.961 38.487 0.588 0.000 1.006 30 N HN -0.120 nan 8.380 nan 0.000 0.491 31 F N 2.952 122.771 119.950 -0.219 0.000 2.637 31 F HA 0.070 4.597 4.527 -0.000 0.000 0.372 31 F C -1.803 173.794 175.800 -0.339 0.000 1.107 31 F CA -1.425 56.288 58.000 -0.479 0.000 1.325 31 F CB 0.280 39.104 39.000 -0.294 0.000 1.016 31 F HN 0.121 nan 8.300 nan 0.000 0.593 32 P HA 0.129 nan 4.420 nan 0.000 0.294 32 P C -1.377 175.566 177.300 -0.596 0.000 1.294 32 P CA -0.532 62.196 63.100 -0.619 0.000 0.827 32 P CB 1.189 32.512 31.700 -0.629 0.000 0.992 33 D N 3.087 123.310 120.400 -0.295 0.000 2.359 33 D HA 0.062 4.702 4.640 -0.000 0.000 0.250 33 D C 0.225 176.410 176.300 -0.191 0.000 1.264 33 D CA -0.001 53.897 54.000 -0.169 0.000 0.911 33 D CB -0.177 40.588 40.800 -0.058 0.000 1.056 33 D HN 0.258 nan 8.370 nan 0.000 0.499 34 L N 3.207 124.286 121.223 -0.241 0.000 2.978 34 L HA 0.126 4.466 4.340 -0.000 0.000 0.239 34 L C 1.780 178.650 176.870 -0.001 0.000 1.293 34 L CA -0.345 54.340 54.840 -0.257 0.000 1.085 34 L CB -0.106 41.734 42.059 -0.365 0.000 1.432 34 L HN 0.241 nan 8.230 nan 0.000 0.512 35 S N 0.617 116.345 115.700 0.047 0.000 2.348 35 S HA -0.129 4.341 4.470 -0.000 0.000 0.221 35 S C 1.719 176.366 174.600 0.078 0.000 1.033 35 S CA 1.472 59.707 58.200 0.059 0.000 1.010 35 S CB 0.043 63.269 63.200 0.043 0.000 0.891 35 S HN 0.484 nan 8.310 nan 0.000 0.442 36 K N 0.171 120.634 120.400 0.105 0.000 2.374 36 K HA 0.172 4.492 4.320 -0.000 0.000 0.196 36 K C -0.367 176.252 176.600 0.031 0.000 1.023 36 K CA -0.036 56.278 56.287 0.045 0.000 1.103 36 K CB 0.191 32.688 32.500 -0.005 0.000 0.848 36 K HN 0.376 nan 8.250 nan 0.000 0.528 37 H N 1.031 120.087 119.070 -0.024 0.000 2.690 37 H HA 0.101 4.657 4.556 -0.000 0.000 0.365 37 H C -0.087 175.236 175.328 -0.008 0.000 1.142 37 H CA 0.281 56.316 56.048 -0.021 0.000 1.417 37 H CB 0.610 30.354 29.762 -0.030 0.000 1.446 37 H HN -0.053 nan 8.280 nan 0.000 0.599 38 N N 1.928 120.683 118.700 0.092 0.000 2.727 38 N HA 0.115 4.855 4.740 -0.000 0.000 0.252 38 N C -1.872 173.685 175.510 0.078 0.000 1.283 38 N CA -0.699 52.394 53.050 0.071 0.000 0.782 38 N CB 0.064 38.569 38.487 0.030 0.000 1.199 38 N HN 0.776 nan 8.380 nan 0.000 0.520 39 N N -0.531 118.232 118.700 0.104 0.000 2.732 39 N HA 0.343 5.083 4.740 -0.000 0.000 0.259 39 N C 0.158 175.725 175.510 0.095 0.000 1.402 39 N CA -0.908 52.202 53.050 0.100 0.000 0.829 39 N CB 0.772 39.327 38.487 0.114 0.000 1.495 39 N HN -0.163 nan 8.380 nan 0.000 0.511 40 V N -0.119 119.853 119.914 0.096 0.000 2.220 40 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 40 V C 2.471 178.613 176.094 0.081 0.000 1.049 40 V CA 2.074 64.425 62.300 0.085 0.000 1.003 40 V CB -0.763 31.111 31.823 0.086 0.000 0.634 40 V HN 0.807 nan 8.190 nan 0.000 0.444 41 M N 0.302 119.967 119.600 0.108 0.000 3.092 41 M HA -0.376 4.104 4.480 -0.000 0.000 0.270 41 M C 2.263 178.677 176.300 0.190 0.000 1.042 41 M CA 3.079 58.506 55.300 0.212 0.000 1.052 41 M CB -1.225 31.474 32.600 0.166 0.000 1.250 41 M HN 0.404 nan 8.290 nan 0.000 0.529 42 A N -0.599 122.273 122.820 0.088 0.000 1.940 42 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 42 A C 2.209 179.843 177.584 0.084 0.000 1.190 42 A CA 2.956 55.016 52.037 0.037 0.000 0.647 42 A CB -1.169 17.850 19.000 0.033 0.000 0.821 42 A HN 0.751 nan 8.150 nan 0.000 0.457 43 S N -0.724 115.031 115.700 0.092 0.000 2.368 43 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 43 S C 1.991 176.652 174.600 0.102 0.000 1.030 43 S CA 1.461 59.712 58.200 0.085 0.000 0.999 43 S CB -0.195 63.047 63.200 0.070 0.000 0.844 43 S HN 0.669 nan 8.310 nan 0.000 0.459 44 Q N -0.001 119.867 119.800 0.113 0.000 2.391 44 Q HA 0.307 4.647 4.340 -0.000 0.000 0.211 44 Q C 0.456 176.640 176.000 0.307 0.000 0.908 44 Q CA -0.066 55.800 55.803 0.106 0.000 0.920 44 Q CB -0.511 28.151 28.738 -0.127 0.000 1.056 44 Q HN 0.385 nan 8.270 nan 0.000 0.523 45 L N 2.693 124.216 121.223 0.500 0.000 2.453 45 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 45 L C -0.016 177.071 176.870 0.362 0.000 1.182 45 L CA 0.606 55.771 54.840 0.541 0.000 0.858 45 L CB 0.669 42.921 42.059 0.321 0.000 1.120 45 L HN 0.131 nan 8.230 nan 0.000 0.474 46 T N 0.761 115.526 114.554 0.351 0.000 2.924 46 T HA 0.416 4.766 4.350 -0.000 0.000 0.291 46 T C 0.876 175.707 174.700 0.218 0.000 1.045 46 T CA -0.939 61.312 62.100 0.251 0.000 1.015 46 T CB 1.411 70.362 68.868 0.139 0.000 1.103 46 T HN 0.608 nan 8.240 nan 0.000 0.496 47 K N 0.549 120.907 120.400 -0.070 0.000 2.113 47 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 47 K C 1.982 178.472 176.600 -0.183 0.000 1.047 47 K CA 1.732 57.724 56.287 -0.492 0.000 0.928 47 K CB -0.076 32.024 32.500 -0.666 0.000 0.716 47 K HN 0.779 nan 8.250 nan 0.000 0.446 48 E N 1.295 121.434 120.200 -0.103 0.000 2.072 48 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 48 E C 2.136 178.686 176.600 -0.083 0.000 0.982 48 E CA 0.588 56.930 56.400 -0.096 0.000 0.803 48 E CB 0.050 29.708 29.700 -0.070 0.000 0.755 48 E HN 0.257 nan 8.360 nan 0.000 0.453 49 L N 0.163 121.395 121.223 0.014 0.000 2.046 49 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 49 L C 2.570 179.406 176.870 -0.057 0.000 1.077 49 L CA 1.355 56.210 54.840 0.025 0.000 0.747 49 L CB -0.521 41.684 42.059 0.243 0.000 0.896 49 L HN 0.258 nan 8.230 nan 0.000 0.432 50 Y N 0.737 121.020 120.300 -0.027 0.000 2.114 50 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 50 Y C 2.732 178.516 175.900 -0.192 0.000 1.143 50 Y CA 1.783 59.882 58.100 -0.002 0.000 1.135 50 Y CB -0.173 38.465 38.460 0.298 0.000 0.980 50 Y HN 0.123 nan 8.280 nan 0.000 0.499 51 E N 0.962 121.020 120.200 -0.237 0.000 2.219 51 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 51 E C 2.064 178.447 176.600 -0.363 0.000 0.998 51 E CA 1.490 57.635 56.400 -0.425 0.000 0.818 51 E CB -0.209 29.317 29.700 -0.290 0.000 0.741 51 E HN 0.550 nan 8.360 nan 0.000 0.477 52 K N -1.054 119.119 120.400 -0.377 0.000 2.044 52 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 52 K C 1.552 177.874 176.600 -0.463 0.000 1.049 52 K CA 1.099 57.104 56.287 -0.470 0.000 0.945 52 K CB -0.017 32.062 32.500 -0.700 0.000 0.724 52 K HN 0.171 nan 8.250 nan 0.000 0.440 53 Y N -0.763 119.313 120.300 -0.373 0.000 2.444 53 Y HA -0.010 4.540 4.550 -0.000 0.000 0.249 53 Y C 1.716 177.403 175.900 -0.354 0.000 1.134 53 Y CA -0.597 57.265 58.100 -0.395 0.000 1.261 53 Y CB 0.243 38.321 38.460 -0.637 0.000 1.143 53 Y HN 0.301 nan 8.280 nan 0.000 0.523 54 W N 2.136 123.073 121.300 -0.605 0.000 2.350 54 W HA -0.177 4.483 4.660 -0.000 0.000 0.289 54 W C 0.451 176.391 176.519 -0.965 0.000 1.215 54 W CA 1.743 58.705 57.345 -0.639 0.000 1.236 54 W CB -0.972 27.975 29.460 -0.856 0.000 1.130 54 W HN 0.294 nan 8.180 nan 0.000 0.541 55 D N 0.019 119.782 120.400 -1.060 0.000 2.368 55 D HA 0.096 4.736 4.640 -0.000 0.000 0.218 55 D C -0.025 175.757 176.300 -0.863 0.000 1.112 55 D CA -0.102 52.778 54.000 -1.867 0.000 0.834 55 D CB -0.484 39.537 40.800 -1.299 0.000 0.953 55 D HN 0.085 nan 8.370 nan 0.000 0.505 56 K N 0.982 121.120 120.400 -0.436 0.000 2.253 56 K HA 0.425 4.745 4.320 -0.000 0.000 0.277 56 K C -1.282 175.291 176.600 -0.045 0.000 1.053 56 K CA -0.543 55.651 56.287 -0.155 0.000 0.892 56 K CB 1.241 33.741 32.500 0.000 0.000 1.102 56 K HN -0.167 nan 8.250 nan 0.000 0.469 57 V N 3.220 123.107 119.914 -0.045 0.000 2.604 57 V HA 0.238 4.358 4.120 -0.000 0.000 0.305 57 V C 0.388 176.487 176.094 0.008 0.000 1.043 57 V CA -0.988 61.338 62.300 0.044 0.000 0.888 57 V CB 1.677 33.532 31.823 0.053 0.000 0.995 57 V HN 0.964 nan 8.190 nan 0.000 0.429 58 T N 2.357 116.946 114.554 0.057 0.000 2.813 58 T HA 0.253 4.603 4.350 -0.000 0.000 0.297 58 T C -1.556 173.086 174.700 -0.096 0.000 1.036 58 T CA -1.166 60.920 62.100 -0.024 0.000 1.044 58 T CB 1.269 70.200 68.868 0.105 0.000 0.993 58 T HN 0.454 nan 8.240 nan 0.000 0.535 59 P HA -0.077 nan 4.420 nan 0.000 0.216 59 P C 1.362 178.598 177.300 -0.107 0.000 1.153 59 P CA 0.987 63.939 63.100 -0.247 0.000 0.858 59 P CB -0.037 31.356 31.700 -0.512 0.000 0.789 60 N N -1.393 117.285 118.700 -0.036 0.000 2.520 60 N HA -0.032 4.708 4.740 -0.000 0.000 0.185 60 N C 1.308 176.814 175.510 -0.007 0.000 1.068 60 N CA 1.573 54.637 53.050 0.025 0.000 0.911 60 N CB -0.371 38.181 38.487 0.110 0.000 0.961 60 N HN 0.205 nan 8.380 nan 0.000 0.446 61 G N -0.358 108.439 108.800 -0.005 0.000 2.134 61 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.209 61 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.209 61 G C -0.191 174.728 174.900 0.032 0.000 0.993 61 G CA -0.119 44.973 45.100 -0.013 0.000 0.669 61 G HN 0.156 nan 8.290 nan 0.000 0.519 62 V N 2.484 122.449 119.914 0.086 0.000 2.455 62 V HA 0.559 4.679 4.120 -0.000 0.000 0.273 62 V C 1.291 177.498 176.094 0.187 0.000 1.045 62 V CA 0.418 62.795 62.300 0.127 0.000 0.976 62 V CB 0.935 32.865 31.823 0.178 0.000 0.993 62 V HN 0.684 nan 8.190 nan 0.000 0.475 63 T N 1.813 116.454 114.554 0.144 0.000 2.847 63 T HA 0.336 4.686 4.350 -0.000 0.000 0.279 63 T C 0.768 175.517 174.700 0.082 0.000 0.984 63 T CA -0.303 61.900 62.100 0.170 0.000 0.988 63 T CB 0.937 69.933 68.868 0.213 0.000 1.040 63 T HN 0.362 nan 8.240 nan 0.000 0.528 64 F N 0.686 120.548 119.950 -0.147 0.000 2.128 64 F HA 0.033 4.560 4.527 -0.000 0.000 0.295 64 F C 2.006 177.661 175.800 -0.242 0.000 1.100 64 F CA 1.406 59.109 58.000 -0.494 0.000 1.260 64 F CB -0.583 38.185 39.000 -0.387 0.000 1.009 64 F HN 0.593 nan 8.300 nan 0.000 0.476 65 D N 0.711 121.057 120.400 -0.089 0.000 2.116 65 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 65 D C 2.253 178.463 176.300 -0.150 0.000 0.998 65 D CA 1.051 54.997 54.000 -0.090 0.000 0.836 65 D CB -0.279 40.629 40.800 0.179 0.000 0.951 65 D HN 0.076 nan 8.370 nan 0.000 0.449 66 K N 0.736 121.095 120.400 -0.068 0.000 2.089 66 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 66 K C 2.172 178.702 176.600 -0.117 0.000 1.048 66 K CA 0.838 57.087 56.287 -0.064 0.000 0.926 66 K CB -0.881 31.604 32.500 -0.026 0.000 0.714 66 K HN 0.246 nan 8.250 nan 0.000 0.448 67 C N 0.309 119.485 119.300 -0.205 0.000 2.450 67 C HA -0.002 4.458 4.460 -0.000 0.000 0.279 67 C C 2.504 177.361 174.990 -0.222 0.000 1.335 67 C CA 0.588 59.501 59.018 -0.176 0.000 1.749 67 C CB -0.774 26.868 27.740 -0.163 0.000 1.963 67 C HN 0.628 nan 8.230 nan 0.000 0.501 68 I N -0.521 119.808 120.570 -0.402 0.000 3.783 68 I HA 0.058 4.228 4.170 -0.000 0.000 0.310 68 I C 2.302 178.295 176.117 -0.207 0.000 1.274 68 I CA 0.695 61.785 61.300 -0.350 0.000 1.294 68 I CB -0.627 37.005 38.000 -0.614 0.000 1.051 68 I HN 0.130 nan 8.210 nan 0.000 0.435 69 Q N 1.999 121.701 119.800 -0.164 0.000 2.082 69 Q HA -0.287 4.053 4.340 -0.000 0.000 0.211 69 Q C 2.306 178.275 176.000 -0.051 0.000 1.002 69 Q CA 3.353 59.103 55.803 -0.088 0.000 0.868 69 Q CB -0.986 27.729 28.738 -0.038 0.000 0.931 69 Q HN 0.543 nan 8.270 nan 0.000 0.414 70 T N -1.453 113.079 114.554 -0.037 0.000 2.881 70 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 70 T C 1.523 176.229 174.700 0.010 0.000 1.068 70 T CA 1.469 63.564 62.100 -0.009 0.000 1.131 70 T CB -0.656 68.207 68.868 -0.008 0.000 0.871 70 T HN 0.541 nan 8.240 nan 0.000 0.479 71 G N 0.220 109.018 108.800 -0.004 0.000 2.403 71 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 71 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 71 G C 1.648 176.585 174.900 0.063 0.000 1.154 71 G CA 0.832 45.951 45.100 0.031 0.000 0.784 71 G HN 0.492 nan 8.290 nan 0.000 0.538 72 V N 1.244 121.142 119.914 -0.028 0.000 2.548 72 V HA -0.086 4.034 4.120 -0.000 0.000 0.249 72 V C 2.249 178.482 176.094 0.232 0.000 1.055 72 V CA 1.942 64.218 62.300 -0.040 0.000 1.065 72 V CB -0.200 31.529 31.823 -0.156 0.000 0.681 72 V HN 0.240 nan 8.190 nan 0.000 0.462 73 D N -0.177 120.287 120.400 0.108 0.000 2.289 73 D HA -0.010 4.630 4.640 -0.000 0.000 0.207 73 D C 0.825 177.144 176.300 0.031 0.000 0.966 73 D CA 0.636 54.675 54.000 0.065 0.000 0.868 73 D CB -0.130 40.683 40.800 0.021 0.000 0.943 73 D HN 0.395 nan 8.370 nan 0.000 0.514 74 N N 1.681 120.409 118.700 0.047 0.000 3.112 74 N HA 0.110 4.850 4.740 -0.000 0.000 0.270 74 N C -1.843 173.603 175.510 -0.106 0.000 1.385 74 N CA -0.973 52.062 53.050 -0.025 0.000 0.986 74 N CB 1.787 40.279 38.487 0.008 0.000 1.261 74 N HN 0.077 nan 8.380 nan 0.000 0.495 75 P HA -0.097 nan 4.420 nan 0.000 0.217 75 P C 0.706 177.858 177.300 -0.246 0.000 1.148 75 P CA 1.122 63.834 63.100 -0.647 0.000 0.828 75 P CB 0.682 31.963 31.700 -0.699 0.000 0.783 76 G N -1.219 107.487 108.800 -0.156 0.000 2.788 76 G HA2 0.477 4.437 3.960 -0.000 0.000 0.293 76 G HA3 0.477 4.437 3.960 -0.000 0.000 0.293 76 G C -1.853 173.003 174.900 -0.073 0.000 1.392 76 G CA -0.351 44.691 45.100 -0.097 0.000 0.810 76 G HN 0.000 nan 8.290 nan 0.000 0.508 77 N N -0.820 117.837 118.700 -0.071 0.000 2.500 77 N HA 0.267 5.007 4.740 -0.000 0.000 0.291 77 N C 0.608 176.018 175.510 -0.166 0.000 1.092 77 N CA -0.589 52.422 53.050 -0.065 0.000 0.890 77 N CB 2.088 40.587 38.487 0.019 0.000 1.466 77 N HN 0.417 nan 8.380 nan 0.000 0.507 78 K N 1.508 121.698 120.400 -0.350 0.000 2.362 78 K HA 0.032 4.352 4.320 -0.000 0.000 0.200 78 K C -0.102 176.042 176.600 -0.761 0.000 1.046 78 K CA 1.059 56.977 56.287 -0.616 0.000 0.952 78 K CB 0.043 32.020 32.500 -0.872 0.000 0.753 78 K HN 0.374 nan 8.250 nan 0.000 0.466 79 F N -0.951 118.907 119.950 -0.153 0.000 2.656 79 F HA 0.295 4.822 4.527 -0.000 0.000 0.394 79 F C 0.568 176.246 175.800 -0.203 0.000 1.168 79 F CA -1.487 56.342 58.000 -0.286 0.000 1.135 79 F CB -0.199 38.668 39.000 -0.221 0.000 1.480 79 F HN -0.216 nan 8.300 nan 0.000 0.500 80 Y N 0.135 120.584 120.300 0.248 0.000 2.336 80 Y HA 0.470 5.020 4.550 -0.000 0.000 0.331 80 Y C 0.789 176.750 175.900 0.102 0.000 1.211 80 Y CA -0.004 58.170 58.100 0.124 0.000 1.346 80 Y CB 0.088 38.610 38.460 0.103 0.000 1.271 80 Y HN 0.766 nan 8.280 nan 0.000 0.538 81 G N 1.625 110.542 108.800 0.196 0.000 2.619 81 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 81 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 81 G C -1.333 173.612 174.900 0.076 0.000 1.256 81 G CA -0.985 44.175 45.100 0.099 0.000 0.826 81 G HN 0.743 nan 8.290 nan 0.000 0.619 82 K N 0.053 120.473 120.400 0.035 0.000 2.090 82 K HA 0.619 4.939 4.320 -0.000 0.000 0.250 82 K C 0.001 176.704 176.600 0.172 0.000 1.004 82 K CA -0.657 55.677 56.287 0.077 0.000 0.919 82 K CB 0.508 33.032 32.500 0.041 0.000 1.045 82 K HN 0.360 nan 8.250 nan 0.000 0.471 83 K N 1.169 121.655 120.400 0.143 0.000 2.259 83 K HA 0.182 4.502 4.320 -0.000 0.000 0.252 83 K C 0.532 177.210 176.600 0.130 0.000 0.936 83 K CA -0.510 55.863 56.287 0.144 0.000 0.810 83 K CB 1.968 34.531 32.500 0.105 0.000 1.143 83 K HN 0.699 nan 8.250 nan 0.000 0.427 84 T N 0.529 115.149 114.554 0.111 0.000 2.643 84 T HA -0.083 4.267 4.350 -0.000 0.000 0.264 84 T C 1.021 175.768 174.700 0.079 0.000 1.045 84 T CA 2.061 64.212 62.100 0.085 0.000 1.155 84 T CB -0.266 68.627 68.868 0.042 0.000 0.863 84 T HN 0.931 nan 8.240 nan 0.000 0.420 85 G N 0.467 109.305 108.800 0.064 0.000 2.143 85 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 85 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 85 G C 0.274 175.202 174.900 0.047 0.000 0.981 85 G CA 0.090 45.227 45.100 0.060 0.000 0.665 85 G HN 1.044 nan 8.290 nan 0.000 0.528 86 C N -2.060 117.265 119.300 0.042 0.000 3.321 86 C HA 0.952 5.412 4.460 -0.000 0.000 0.329 86 C C 0.164 175.120 174.990 -0.056 0.000 1.394 86 C CA -0.482 58.552 59.018 0.027 0.000 1.291 86 C CB 1.590 29.424 27.740 0.156 0.000 1.606 86 C HN 1.762 nan 8.230 nan 0.000 0.463 87 V N -2.588 117.257 119.914 -0.115 0.000 3.156 87 V HA 0.841 4.961 4.120 -0.000 0.000 0.310 87 V C -1.289 174.551 176.094 -0.424 0.000 1.234 87 V CA -0.947 61.201 62.300 -0.253 0.000 1.065 87 V CB 1.865 33.633 31.823 -0.091 0.000 1.088 87 V HN 0.862 nan 8.190 nan 0.000 0.451 88 F N 0.610 120.535 119.950 -0.042 0.000 2.402 88 F HA 0.709 5.236 4.527 -0.000 0.000 0.355 88 F C 1.356 177.156 175.800 0.001 0.000 1.123 88 F CA -0.046 57.925 58.000 -0.049 0.000 1.021 88 F CB 2.012 40.931 39.000 -0.136 0.000 1.160 88 F HN 0.756 nan 8.300 nan 0.000 0.451 89 G N 1.382 110.304 108.800 0.202 0.000 2.920 89 G HA2 0.218 4.178 3.960 -0.000 0.000 0.208 89 G HA3 0.218 4.178 3.960 -0.000 0.000 0.208 89 G C -0.455 174.535 174.900 0.150 0.000 1.159 89 G CA 0.427 45.609 45.100 0.137 0.000 0.784 89 G HN 0.717 nan 8.290 nan 0.000 0.535 90 D N -3.144 117.367 120.400 0.185 0.000 2.804 90 D HA -0.039 4.601 4.640 -0.000 0.000 0.309 90 D C 0.349 176.700 176.300 0.086 0.000 1.311 90 D CA -0.677 53.410 54.000 0.146 0.000 0.765 90 D CB 0.017 40.933 40.800 0.194 0.000 1.293 90 D HN -0.074 nan 8.370 nan 0.000 0.434 91 E N -1.371 118.814 120.200 -0.025 0.000 2.418 91 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 91 E C 0.365 176.803 176.600 -0.269 0.000 1.026 91 E CA 0.619 56.898 56.400 -0.201 0.000 0.862 91 E CB -0.046 29.474 29.700 -0.299 0.000 0.799 91 E HN 0.458 nan 8.360 nan 0.000 0.518 92 Y N -0.908 119.418 120.300 0.042 0.000 2.478 92 Y HA 0.122 4.672 4.550 -0.000 0.000 0.261 92 Y C 2.364 178.305 175.900 0.068 0.000 1.127 92 Y CA 0.165 58.285 58.100 0.033 0.000 1.288 92 Y CB 0.534 39.007 38.460 0.023 0.000 1.084 92 Y HN 0.025 nan 8.280 nan 0.000 0.530 93 S N 0.032 115.913 115.700 0.302 0.000 2.359 93 S HA -0.291 4.179 4.470 -0.000 0.000 0.224 93 S C 1.792 176.691 174.600 0.499 0.000 1.035 93 S CA 1.736 60.234 58.200 0.497 0.000 1.018 93 S CB -0.807 62.753 63.200 0.599 0.000 0.876 93 S HN 0.645 nan 8.310 nan 0.000 0.448 94 Y N 2.172 122.540 120.300 0.112 0.000 2.081 94 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 94 Y C 2.371 178.379 175.900 0.181 0.000 1.163 94 Y CA 1.958 60.097 58.100 0.065 0.000 1.135 94 Y CB -0.204 38.072 38.460 -0.307 0.000 0.970 94 Y HN 0.270 nan 8.280 nan 0.000 0.498 95 E N -0.998 119.069 120.200 -0.221 0.000 2.208 95 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 95 E C 2.211 178.659 176.600 -0.253 0.000 0.988 95 E CA 0.845 57.049 56.400 -0.327 0.000 0.828 95 E CB -0.230 29.396 29.700 -0.123 0.000 0.763 95 E HN 0.509 nan 8.360 nan 0.000 0.478 96 C N -0.079 119.043 119.300 -0.295 0.000 2.435 96 C HA -0.116 4.344 4.460 -0.000 0.000 0.279 96 C C 1.389 175.770 174.990 -1.014 0.000 1.321 96 C CA 0.630 59.257 59.018 -0.653 0.000 1.752 96 C CB -0.641 26.509 27.740 -0.984 0.000 1.959 96 C HN 0.434 nan 8.230 nan 0.000 0.500 97 Y N -0.451 119.719 120.300 -0.217 0.000 2.715 97 Y HA 0.223 4.773 4.550 -0.000 0.000 0.255 97 Y C 1.604 177.420 175.900 -0.140 0.000 1.139 97 Y CA -0.293 57.402 58.100 -0.674 0.000 1.151 97 Y CB -0.550 37.740 38.460 -0.284 0.000 1.201 97 Y HN 0.124 nan 8.280 nan 0.000 0.556 98 K N 1.818 122.204 120.400 -0.023 0.000 2.127 98 K HA -0.308 4.012 4.320 -0.000 0.000 0.208 98 K C 1.875 178.606 176.600 0.219 0.000 1.047 98 K CA 2.276 58.551 56.287 -0.020 0.000 0.927 98 K CB 0.107 32.416 32.500 -0.317 0.000 0.716 98 K HN 0.541 nan 8.250 nan 0.000 0.450 99 E N -0.753 119.621 120.200 0.290 0.000 2.204 99 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 99 E C 1.657 178.469 176.600 0.352 0.000 0.989 99 E CA 0.905 57.498 56.400 0.323 0.000 0.824 99 E CB -0.139 29.769 29.700 0.347 0.000 0.756 99 E HN 0.465 nan 8.360 nan 0.000 0.477 100 F N -0.504 119.585 119.950 0.232 0.000 2.262 100 F HA 0.070 4.597 4.527 -0.000 0.000 0.292 100 F C 1.314 177.176 175.800 0.103 0.000 1.081 100 F CA 0.726 58.804 58.000 0.130 0.000 1.355 100 F CB -0.126 38.921 39.000 0.078 0.000 1.069 100 F HN -0.029 nan 8.300 nan 0.000 0.506 101 F N 0.949 121.040 119.950 0.236 0.000 2.325 101 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 101 F C 2.178 178.113 175.800 0.224 0.000 1.090 101 F CA 1.066 59.186 58.000 0.200 0.000 1.392 101 F CB -0.858 38.486 39.000 0.573 0.000 1.053 101 F HN -0.026 nan 8.300 nan 0.000 0.521 102 D N 0.272 120.935 120.400 0.439 0.000 2.178 102 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 102 D C 2.083 178.519 176.300 0.227 0.000 0.974 102 D CA 0.946 55.164 54.000 0.364 0.000 0.841 102 D CB -0.067 40.922 40.800 0.315 0.000 0.953 102 D HN 0.284 nan 8.370 nan 0.000 0.478 103 K N 0.070 120.544 120.400 0.122 0.000 2.025 103 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 103 K C 2.398 179.019 176.600 0.035 0.000 1.049 103 K CA 0.854 57.173 56.287 0.054 0.000 0.933 103 K CB -0.498 31.996 32.500 -0.010 0.000 0.714 103 K HN 0.176 nan 8.250 nan 0.000 0.438 104 C N 1.372 120.636 119.300 -0.061 0.000 2.422 104 C HA -0.041 4.419 4.460 -0.000 0.000 0.279 104 C C 2.646 177.719 174.990 0.139 0.000 1.305 104 C CA 0.363 59.373 59.018 -0.013 0.000 1.757 104 C CB -0.885 26.802 27.740 -0.089 0.000 1.962 104 C HN 0.365 nan 8.230 nan 0.000 0.499 105 I N 0.647 121.350 120.570 0.221 0.000 2.353 105 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 105 I C 2.701 179.023 176.117 0.342 0.000 1.119 105 I CA 1.474 62.956 61.300 0.302 0.000 1.417 105 I CB -0.510 37.681 38.000 0.320 0.000 1.078 105 I HN 0.415 nan 8.210 nan 0.000 0.421 106 E N 1.178 121.552 120.200 0.290 0.000 2.152 106 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 106 E C 2.050 178.828 176.600 0.297 0.000 0.983 106 E CA 0.965 57.541 56.400 0.294 0.000 0.818 106 E CB 0.106 29.928 29.700 0.203 0.000 0.758 106 E HN 0.492 nan 8.360 nan 0.000 0.467 107 E N 0.147 120.485 120.200 0.229 0.000 2.208 107 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 107 E C 1.851 178.620 176.600 0.281 0.000 0.988 107 E CA 0.844 57.381 56.400 0.228 0.000 0.828 107 E CB 0.052 29.841 29.700 0.149 0.000 0.763 107 E HN 0.344 nan 8.360 nan 0.000 0.478 108 I N 0.048 120.741 120.570 0.205 0.000 2.385 108 I HA -0.123 4.047 4.170 -0.000 0.000 0.244 108 I C 1.954 178.020 176.117 -0.084 0.000 1.089 108 I CA 0.681 62.028 61.300 0.078 0.000 1.410 108 I CB 0.013 37.885 38.000 -0.213 0.000 1.117 108 I HN 0.197 nan 8.210 nan 0.000 0.429 109 H N -0.506 118.636 119.070 0.119 0.000 2.622 109 H HA 0.154 4.710 4.556 -0.000 0.000 0.269 109 H C -0.253 175.149 175.328 0.122 0.000 0.977 109 H CA 0.070 56.141 56.048 0.038 0.000 1.179 109 H CB 0.317 30.086 29.762 0.012 0.000 1.458 109 H HN 0.301 nan 8.280 nan 0.000 0.531 110 H N -0.788 118.460 119.070 0.296 0.000 2.748 110 H HA -0.195 4.361 4.556 -0.000 0.000 0.322 110 H C -0.845 174.662 175.328 0.297 0.000 1.208 110 H CA 0.492 56.684 56.048 0.240 0.000 1.151 110 H CB -2.766 27.106 29.762 0.183 0.000 1.505 110 H HN 0.295 nan 8.280 nan 0.000 0.429 111 F N 0.854 120.955 119.950 0.251 0.000 2.518 111 F HA 0.466 4.993 4.527 -0.000 0.000 0.323 111 F C -0.148 175.735 175.800 0.139 0.000 1.129 111 F CA -0.815 57.286 58.000 0.168 0.000 0.920 111 F CB 1.060 40.140 39.000 0.134 0.000 1.160 111 F HN -0.068 nan 8.300 nan 0.000 0.440 112 K N 6.439 126.655 120.400 -0.306 0.000 2.123 112 K HA 0.345 4.665 4.320 -0.000 0.000 0.248 112 K C -2.102 174.370 176.600 -0.214 0.000 0.969 112 K CA -1.712 54.477 56.287 -0.164 0.000 0.882 112 K CB 1.351 33.779 32.500 -0.120 0.000 1.080 112 K HN 0.288 nan 8.250 nan 0.000 0.441 113 P HA -0.200 nan 4.420 nan 0.000 0.219 113 P C 0.738 178.027 177.300 -0.019 0.000 1.144 113 P CA 1.405 64.530 63.100 0.042 0.000 0.806 113 P CB 0.165 31.907 31.700 0.071 0.000 0.771 114 S N -3.371 112.277 115.700 -0.086 0.000 2.548 114 S HA 0.078 4.548 4.470 -0.000 0.000 0.215 114 S C 0.750 175.258 174.600 -0.154 0.000 0.976 114 S CA -0.188 57.963 58.200 -0.082 0.000 0.908 114 S CB -0.351 62.813 63.200 -0.060 0.000 0.781 114 S HN 0.034 nan 8.310 nan 0.000 0.519 115 D N 1.890 122.076 120.400 -0.357 0.000 2.423 115 D HA 0.476 5.116 4.640 -0.000 0.000 0.255 115 D C -0.273 175.871 176.300 -0.260 0.000 1.174 115 D CA -0.031 53.648 54.000 -0.536 0.000 1.008 115 D CB 0.782 40.811 40.800 -1.284 0.000 1.101 115 D HN 0.166 nan 8.370 nan 0.000 0.516 116 K N 0.187 120.593 120.400 0.010 0.000 2.571 116 K HA 0.110 4.430 4.320 -0.000 0.000 0.252 116 K C -1.259 175.572 176.600 0.385 0.000 0.956 116 K CA -0.606 55.853 56.287 0.286 0.000 0.822 116 K CB 1.060 33.636 32.500 0.126 0.000 1.286 116 K HN 0.357 nan 8.250 nan 0.000 0.439 117 H N 4.969 124.203 119.070 0.273 0.000 3.046 117 H HA 0.108 4.664 4.556 -0.000 0.000 0.303 117 H C -1.876 173.501 175.328 0.081 0.000 1.002 117 H CA -0.624 55.484 56.048 0.101 0.000 1.460 117 H CB 0.616 30.326 29.762 -0.086 0.000 1.493 117 H HN 0.362 nan 8.280 nan 0.000 0.559 118 P HA 0.068 nan 4.420 nan 0.000 0.271 118 P C -0.698 176.456 177.300 -0.245 0.000 1.238 118 P CA -0.412 62.554 63.100 -0.224 0.000 0.794 118 P CB 0.503 32.083 31.700 -0.200 0.000 0.959 119 A N 1.835 124.598 122.820 -0.094 0.000 2.407 119 A HA 0.430 4.750 4.320 -0.000 0.000 0.248 119 A C -1.938 175.628 177.584 -0.029 0.000 1.082 119 A CA -1.005 51.011 52.037 -0.035 0.000 0.785 119 A CB -1.514 17.485 19.000 -0.002 0.000 1.020 119 A HN 0.418 nan 8.150 nan 0.000 0.489 120 P HA 0.252 nan 4.420 nan 0.000 0.270 120 P C -0.906 176.440 177.300 0.078 0.000 1.223 120 P CA 0.151 63.304 63.100 0.089 0.000 0.785 120 P CB 0.459 32.245 31.700 0.144 0.000 0.923 121 D N 1.460 121.927 120.400 0.111 0.000 2.375 121 D HA 0.187 4.827 4.640 -0.000 0.000 0.241 121 D C -0.616 175.793 176.300 0.180 0.000 1.361 121 D CA -0.236 53.831 54.000 0.113 0.000 0.995 121 D CB 0.464 41.320 40.800 0.093 0.000 1.312 121 D HN 0.158 nan 8.370 nan 0.000 0.576 122 L N 2.315 123.622 121.223 0.141 0.000 2.965 122 L HA 0.258 4.597 4.340 -0.000 0.000 0.254 122 L C 0.376 177.240 176.870 -0.010 0.000 1.220 122 L CA -0.246 54.680 54.840 0.144 0.000 1.023 122 L CB 0.511 42.643 42.059 0.121 0.000 1.355 122 L HN 0.210 nan 8.230 nan 0.000 0.545 123 D N 0.207 120.606 120.400 -0.002 0.000 2.422 123 D HA 0.020 4.660 4.640 -0.000 0.000 0.227 123 D C 1.401 177.596 176.300 -0.175 0.000 1.190 123 D CA -0.183 53.758 54.000 -0.098 0.000 0.905 123 D CB 0.696 41.455 40.800 -0.068 0.000 1.034 123 D HN 0.400 nan 8.370 nan 0.000 0.507 124 H N 1.997 120.837 119.070 -0.383 0.000 2.457 124 H HA 0.020 4.576 4.556 -0.000 0.000 0.294 124 H C 1.142 176.420 175.328 -0.083 0.000 1.064 124 H CA 0.775 56.571 56.048 -0.420 0.000 1.330 124 H CB 0.105 29.505 29.762 -0.603 0.000 1.395 124 H HN 0.200 nan 8.280 nan 0.000 0.541 125 N N 1.018 119.300 118.700 -0.698 0.000 2.223 125 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 125 N C 1.365 176.791 175.510 -0.141 0.000 1.016 125 N CA 0.858 53.675 53.050 -0.388 0.000 0.863 125 N CB -0.031 38.211 38.487 -0.408 0.000 0.983 125 N HN 0.357 nan 8.380 nan 0.000 0.429 126 K N 0.997 121.337 120.400 -0.100 0.000 2.360 126 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 126 K C 0.850 177.472 176.600 0.037 0.000 1.046 126 K CA -0.087 56.190 56.287 -0.016 0.000 0.945 126 K CB -0.649 31.856 32.500 0.008 0.000 0.750 126 K HN 0.171 nan 8.250 nan 0.000 0.464 127 L N 0.704 121.976 121.223 0.083 0.000 2.482 127 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 127 L C -0.392 176.510 176.870 0.054 0.000 1.228 127 L CA 0.142 55.053 54.840 0.119 0.000 0.827 127 L CB 0.756 42.946 42.059 0.219 0.000 1.099 127 L HN -0.240 nan 8.230 nan 0.000 0.494 128 V N 4.612 124.549 119.914 0.038 0.000 2.487 128 V HA 0.743 4.863 4.120 -0.000 0.000 0.298 128 V C 0.720 176.799 176.094 -0.024 0.000 1.028 128 V CA 0.055 62.358 62.300 0.006 0.000 0.860 128 V CB 0.304 32.130 31.823 0.006 0.000 0.991 128 V HN 1.186 nan 8.190 nan 0.000 0.427 129 G N 3.792 112.560 108.800 -0.053 0.000 2.574 129 G HA2 0.198 4.158 3.960 -0.000 0.000 0.286 129 G HA3 0.198 4.158 3.960 -0.000 0.000 0.286 129 G C 0.948 175.741 174.900 -0.179 0.000 1.212 129 G CA 0.393 45.419 45.100 -0.124 0.000 0.979 129 G HN 2.421 nan 8.290 nan 0.000 0.557 130 G N -3.239 105.329 108.800 -0.386 0.000 2.141 130 G HA2 0.168 4.128 3.960 -0.000 0.000 0.231 130 G HA3 0.168 4.128 3.960 -0.000 0.000 0.231 130 G C 0.133 174.693 174.900 -0.567 0.000 0.984 130 G CA 0.867 45.687 45.100 -0.466 0.000 0.660 130 G HN 1.977 nan 8.290 nan 0.000 0.525 131 V N 1.238 120.776 119.914 -0.626 0.000 2.357 131 V HA 0.651 4.771 4.120 -0.000 0.000 0.281 131 V C -0.002 175.858 176.094 -0.391 0.000 1.015 131 V CA -0.967 61.113 62.300 -0.366 0.000 0.827 131 V CB 0.573 32.312 31.823 -0.139 0.000 1.018 131 V HN 0.259 nan 8.190 nan 0.000 0.432 132 F N 0.831 120.805 119.950 0.040 0.000 2.411 132 F HA 0.508 5.035 4.527 -0.000 0.000 0.324 132 F C 1.076 176.916 175.800 0.067 0.000 1.086 132 F CA -0.937 57.090 58.000 0.045 0.000 1.028 132 F CB 0.635 39.666 39.000 0.052 0.000 1.284 132 F HN 0.342 nan 8.300 nan 0.000 0.501 133 E N 0.259 120.641 120.200 0.303 0.000 2.404 133 E HA -0.080 4.270 4.350 -0.000 0.000 0.261 133 E C 0.097 176.838 176.600 0.235 0.000 1.074 133 E CA 0.018 56.563 56.400 0.242 0.000 0.917 133 E CB 0.523 30.402 29.700 0.299 0.000 0.965 133 E HN 0.582 nan 8.360 nan 0.000 0.433 134 D N 1.640 122.135 120.400 0.158 0.000 2.264 134 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 134 D C 1.589 177.933 176.300 0.075 0.000 0.966 134 D CA 1.124 55.190 54.000 0.109 0.000 0.864 134 D CB 0.195 41.039 40.800 0.072 0.000 0.933 134 D HN 0.295 nan 8.370 nan 0.000 0.499 135 K N -1.446 118.999 120.400 0.074 0.000 2.288 135 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 135 K C 0.834 177.230 176.600 -0.341 0.000 1.048 135 K CA 0.994 57.199 56.287 -0.136 0.000 0.956 135 K CB 0.094 32.482 32.500 -0.187 0.000 0.746 135 K HN 0.250 nan 8.250 nan 0.000 0.461 136 Y N -1.110 119.219 120.300 0.049 0.000 2.701 136 Y HA 0.181 4.731 4.550 -0.000 0.000 0.275 136 Y C 0.231 176.136 175.900 0.009 0.000 1.133 136 Y CA -0.507 57.611 58.100 0.031 0.000 1.241 136 Y CB 0.903 39.377 38.460 0.023 0.000 1.389 136 Y HN -0.307 nan 8.280 nan 0.000 0.486 137 V N 3.110 123.120 119.914 0.160 0.000 2.364 137 V HA 0.190 4.310 4.120 -0.000 0.000 0.272 137 V C 0.327 176.468 176.094 0.077 0.000 1.036 137 V CA -0.587 61.752 62.300 0.065 0.000 0.880 137 V CB 1.374 33.207 31.823 0.016 0.000 0.991 137 V HN 0.193 nan 8.190 nan 0.000 0.460 138 K N 2.436 122.875 120.400 0.065 0.000 2.334 138 K HA 0.223 4.543 4.320 -0.000 0.000 0.195 138 K C 0.676 177.293 176.600 0.028 0.000 1.045 138 K CA 0.492 56.813 56.287 0.057 0.000 1.004 138 K CB 0.532 33.072 32.500 0.067 0.000 0.837 138 K HN 0.770 nan 8.250 nan 0.000 0.510 139 S N -1.011 114.678 115.700 -0.018 0.000 2.588 139 S HA 0.572 5.042 4.470 -0.000 0.000 0.269 139 S C -0.930 173.589 174.600 -0.135 0.000 1.157 139 S CA -1.001 57.138 58.200 -0.102 0.000 0.824 139 S CB 1.584 64.647 63.200 -0.229 0.000 1.126 139 S HN 0.080 nan 8.310 nan 0.000 0.464 140 C N 0.881 120.121 119.300 -0.099 0.000 2.797 140 C HA 0.959 5.419 4.460 -0.000 0.000 0.306 140 C C -0.509 174.439 174.990 -0.071 0.000 1.207 140 C CA -0.488 58.493 59.018 -0.062 0.000 1.507 140 C CB 1.844 29.607 27.740 0.039 0.000 2.028 140 C HN 1.055 nan 8.230 nan 0.000 0.475 141 R N 2.464 122.916 120.500 -0.079 0.000 2.563 141 R HA 0.641 4.981 4.340 -0.000 0.000 0.262 141 R C -2.228 174.011 176.300 -0.103 0.000 1.128 141 R CA -0.356 55.702 56.100 -0.070 0.000 0.969 141 R CB 0.931 31.163 30.300 -0.113 0.000 1.251 141 R HN 0.835 nan 8.270 nan 0.000 0.442 142 I N 3.977 124.485 120.570 -0.104 0.000 2.498 142 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 142 I C -0.267 175.737 176.117 -0.190 0.000 1.032 142 I CA -1.011 60.119 61.300 -0.283 0.000 1.073 142 I CB 1.984 39.628 38.000 -0.594 0.000 1.251 142 I HN 0.487 nan 8.210 nan 0.000 0.426 143 R N 5.515 125.903 120.500 -0.186 0.000 2.807 143 R HA 0.858 5.198 4.340 -0.000 0.000 0.276 143 R C -1.578 174.749 176.300 0.045 0.000 0.979 143 R CA -0.322 55.760 56.100 -0.032 0.000 0.928 143 R CB 2.405 32.628 30.300 -0.128 0.000 1.191 143 R HN 0.953 nan 8.270 nan 0.000 0.471 144 C N 0.514 119.902 119.300 0.147 0.000 2.880 144 C HA 0.838 5.298 4.460 -0.000 0.000 0.320 144 C C 0.113 175.111 174.990 0.014 0.000 1.176 144 C CA -0.577 58.500 59.018 0.099 0.000 1.390 144 C CB 1.157 29.034 27.740 0.228 0.000 1.846 144 C HN 0.920 nan 8.230 nan 0.000 0.478 145 G N 2.751 111.542 108.800 -0.015 0.000 2.412 145 G HA2 0.785 4.745 3.960 -0.000 0.000 0.318 145 G HA3 0.785 4.745 3.960 -0.000 0.000 0.318 145 G C -0.916 173.950 174.900 -0.058 0.000 1.146 145 G CA -0.448 44.640 45.100 -0.019 0.000 0.882 145 G HN 0.908 nan 8.290 nan 0.000 0.501 146 R N -0.271 120.209 120.500 -0.033 0.000 2.774 146 R HA 0.691 5.031 4.340 -0.000 0.000 0.272 146 R C -0.959 175.374 176.300 0.055 0.000 1.000 146 R CA -0.748 55.336 56.100 -0.026 0.000 0.906 146 R CB 1.855 32.111 30.300 -0.074 0.000 1.227 146 R HN 0.552 nan 8.270 nan 0.000 0.468 147 S N -0.233 115.534 115.700 0.112 0.000 2.634 147 S HA 0.643 5.113 4.470 -0.000 0.000 0.296 147 S C -0.676 174.072 174.600 0.246 0.000 1.104 147 S CA -0.734 57.607 58.200 0.235 0.000 0.920 147 S CB 2.453 65.725 63.200 0.121 0.000 1.111 147 S HN 0.240 nan 8.310 nan 0.000 0.493 148 V N 1.813 121.919 119.914 0.320 0.000 2.483 148 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 148 V C 0.264 176.389 176.094 0.052 0.000 1.035 148 V CA -0.830 61.501 62.300 0.052 0.000 0.896 148 V CB 1.471 33.194 31.823 -0.167 0.000 0.986 148 V HN 0.754 nan 8.190 nan 0.000 0.447 149 K N 2.088 122.512 120.400 0.039 0.000 2.295 149 K HA 0.420 4.740 4.320 -0.000 0.000 0.270 149 K C 1.277 177.885 176.600 0.014 0.000 1.011 149 K CA 0.962 57.263 56.287 0.023 0.000 0.953 149 K CB 0.544 33.054 32.500 0.017 0.000 0.956 149 K HN 1.068 nan 8.250 nan 0.000 0.477 150 G N 1.077 109.877 108.800 0.001 0.000 2.220 150 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.269 150 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.269 150 G C -0.124 174.803 174.900 0.045 0.000 0.977 150 G CA 0.456 45.569 45.100 0.023 0.000 0.634 150 G HN 0.450 nan 8.290 nan 0.000 0.539 151 V N 0.863 120.801 119.914 0.040 0.000 2.472 151 V HA 0.499 4.619 4.120 -0.000 0.000 0.290 151 V C 1.370 177.542 176.094 0.132 0.000 1.037 151 V CA -0.895 61.437 62.300 0.052 0.000 0.908 151 V CB 1.495 33.285 31.823 -0.055 0.000 0.985 151 V HN 0.387 nan 8.190 nan 0.000 0.454 152 C N 5.348 124.726 119.300 0.130 0.000 2.611 152 C HA 0.198 4.658 4.460 -0.000 0.000 0.416 152 C C 0.803 175.915 174.990 0.203 0.000 1.366 152 C CA -0.390 58.715 59.018 0.145 0.000 1.761 152 C CB -0.989 26.815 27.740 0.106 0.000 2.619 152 C HN 0.689 nan 8.230 nan 0.000 0.606 153 L N 6.534 127.831 121.223 0.123 0.000 2.473 153 L HA 0.157 4.497 4.340 -0.000 0.000 0.268 153 L C -1.151 175.723 176.870 0.006 0.000 1.215 153 L CA -0.984 53.849 54.840 -0.010 0.000 0.823 153 L CB 0.279 42.329 42.059 -0.015 0.000 1.099 153 L HN 0.486 nan 8.230 nan 0.000 0.483 154 P HA -0.111 nan 4.420 nan 0.000 0.217 154 P C -1.556 175.758 177.300 0.025 0.000 1.148 154 P CA 1.214 64.312 63.100 -0.003 0.000 0.828 154 P CB -0.595 31.078 31.700 -0.044 0.000 0.783 155 P HA -0.073 nan 4.420 nan 0.000 0.222 155 P C 0.875 178.187 177.300 0.020 0.000 1.147 155 P CA 1.774 64.884 63.100 0.017 0.000 0.790 155 P CB -0.361 31.344 31.700 0.010 0.000 0.780 156 A N -1.846 120.993 122.820 0.032 0.000 2.508 156 A HA 0.283 4.603 4.320 -0.000 0.000 0.250 156 A C 0.917 178.522 177.584 0.035 0.000 1.208 156 A CA -0.272 51.780 52.037 0.025 0.000 0.960 156 A CB -0.716 18.304 19.000 0.034 0.000 1.099 156 A HN 0.142 nan 8.150 nan 0.000 0.542 157 M N 0.821 120.457 119.600 0.059 0.000 2.240 157 M HA 0.514 4.994 4.480 -0.000 0.000 0.333 157 M C 0.105 176.436 176.300 0.051 0.000 1.110 157 M CA 0.155 55.497 55.300 0.071 0.000 1.173 157 M CB 0.710 33.383 32.600 0.123 0.000 1.458 157 M HN 0.245 nan 8.290 nan 0.000 0.458 158 S N 2.017 117.744 115.700 0.044 0.000 2.687 158 S HA 0.435 4.905 4.470 -0.000 0.000 0.283 158 S C 0.678 175.302 174.600 0.041 0.000 1.170 158 S CA -0.934 57.290 58.200 0.040 0.000 1.008 158 S CB 1.704 64.927 63.200 0.038 0.000 1.026 158 S HN 0.907 nan 8.310 nan 0.000 0.541 159 R N 0.570 121.096 120.500 0.042 0.000 2.139 159 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 159 R C 2.397 178.712 176.300 0.025 0.000 1.145 159 R CA 1.564 57.684 56.100 0.034 0.000 0.976 159 R CB -1.012 29.311 30.300 0.038 0.000 0.866 159 R HN 0.812 nan 8.270 nan 0.000 0.449 160 A N 1.337 124.176 122.820 0.031 0.000 1.855 160 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 160 A C 1.934 179.523 177.584 0.008 0.000 1.191 160 A CA 1.336 53.387 52.037 0.024 0.000 0.613 160 A CB -0.364 18.659 19.000 0.038 0.000 0.829 160 A HN 0.306 nan 8.150 nan 0.000 0.442 161 E N -0.803 119.404 120.200 0.013 0.000 2.085 161 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 161 E C 2.339 178.923 176.600 -0.027 0.000 0.994 161 E CA 1.143 57.540 56.400 -0.006 0.000 0.801 161 E CB -0.177 29.534 29.700 0.019 0.000 0.743 161 E HN 0.532 nan 8.360 nan 0.000 0.453 162 R N 0.892 121.392 120.500 0.001 0.000 2.073 162 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 162 R C 2.380 178.660 176.300 -0.033 0.000 1.134 162 R CA 1.415 57.513 56.100 -0.004 0.000 0.952 162 R CB -0.009 30.299 30.300 0.014 0.000 0.850 162 R HN -0.001 nan 8.270 nan 0.000 0.433 163 R N 0.074 120.560 120.500 -0.024 0.000 2.096 163 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 163 R C 2.298 178.563 176.300 -0.057 0.000 1.139 163 R CA 1.776 57.858 56.100 -0.031 0.000 0.952 163 R CB -0.490 29.802 30.300 -0.014 0.000 0.854 163 R HN 0.181 nan 8.270 nan 0.000 0.436 164 L N 0.336 121.522 121.223 -0.062 0.000 2.141 164 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 164 L C 1.855 178.638 176.870 -0.145 0.000 1.094 164 L CA 1.383 56.172 54.840 -0.085 0.000 0.763 164 L CB -0.159 41.862 42.059 -0.063 0.000 0.908 164 L HN -0.044 nan 8.230 nan 0.000 0.437 165 V N 0.028 119.844 119.914 -0.163 0.000 2.214 165 V HA -0.371 3.749 4.120 -0.000 0.000 0.245 165 V C 2.515 178.492 176.094 -0.196 0.000 1.047 165 V CA 2.201 64.371 62.300 -0.218 0.000 0.998 165 V CB -0.892 30.795 31.823 -0.227 0.000 0.633 165 V HN 0.620 nan 8.190 nan 0.000 0.446 166 E N -0.175 119.936 120.200 -0.147 0.000 2.169 166 E HA -0.328 4.022 4.350 -0.000 0.000 0.202 166 E C 2.340 178.786 176.600 -0.257 0.000 1.016 166 E CA 1.779 58.068 56.400 -0.186 0.000 0.817 166 E CB -0.097 29.541 29.700 -0.102 0.000 0.736 166 E HN 0.405 nan 8.360 nan 0.000 0.462 167 K N 0.241 120.528 120.400 -0.189 0.000 1.984 167 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 167 K C 2.216 178.695 176.600 -0.202 0.000 1.046 167 K CA 1.215 57.399 56.287 -0.171 0.000 0.934 167 K CB -0.478 31.956 32.500 -0.111 0.000 0.717 167 K HN 0.100 nan 8.250 nan 0.000 0.438 168 V N 1.128 120.895 119.914 -0.245 0.000 2.332 168 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 168 V C 2.468 178.373 176.094 -0.315 0.000 1.055 168 V CA 1.572 63.657 62.300 -0.359 0.000 1.038 168 V CB -0.239 31.196 31.823 -0.646 0.000 0.651 168 V HN 0.069 nan 8.190 nan 0.000 0.450 169 V N 0.473 120.214 119.914 -0.290 0.000 2.346 169 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 169 V C 2.510 178.435 176.094 -0.281 0.000 1.037 169 V CA 1.937 64.082 62.300 -0.257 0.000 1.029 169 V CB -0.496 31.201 31.823 -0.211 0.000 0.663 169 V HN 0.741 nan 8.190 nan 0.000 0.454 170 S N -0.807 114.682 115.700 -0.352 0.000 2.515 170 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 170 S C 1.440 175.915 174.600 -0.209 0.000 0.987 170 S CA 1.049 59.027 58.200 -0.370 0.000 0.936 170 S CB -0.303 62.449 63.200 -0.746 0.000 0.766 170 S HN 0.544 nan 8.310 nan 0.000 0.528 171 D N 2.073 122.364 120.400 -0.182 0.000 2.183 171 D HA 0.228 4.868 4.640 -0.000 0.000 0.205 171 D C 2.218 178.466 176.300 -0.086 0.000 0.962 171 D CA 1.221 55.158 54.000 -0.105 0.000 0.849 171 D CB -0.412 40.337 40.800 -0.085 0.000 0.978 171 D HN 0.512 nan 8.370 nan 0.000 0.488 172 A N 0.809 123.559 122.820 -0.116 0.000 1.897 172 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 172 A C 2.314 179.817 177.584 -0.134 0.000 1.181 172 A CA 0.613 52.592 52.037 -0.097 0.000 0.620 172 A CB -0.742 18.199 19.000 -0.098 0.000 0.821 172 A HN 0.196 nan 8.150 nan 0.000 0.443 173 L N -0.363 120.725 121.223 -0.225 0.000 2.261 173 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 173 L C 2.592 179.401 176.870 -0.101 0.000 1.114 173 L CA 0.849 55.477 54.840 -0.353 0.000 0.777 173 L CB -0.674 40.945 42.059 -0.733 0.000 0.910 173 L HN 0.524 nan 8.230 nan 0.000 0.440 174 G N -0.466 108.326 108.800 -0.013 0.000 2.498 174 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 174 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 174 G C 1.502 176.435 174.900 0.055 0.000 1.119 174 G CA 0.639 45.780 45.100 0.068 0.000 0.766 174 G HN 0.504 nan 8.290 nan 0.000 0.552 175 G N 0.357 109.165 108.800 0.014 0.000 2.484 175 G HA2 0.108 4.068 3.960 -0.000 0.000 0.218 175 G HA3 0.108 4.068 3.960 -0.000 0.000 0.218 175 G C 0.768 175.687 174.900 0.032 0.000 1.130 175 G CA -0.373 44.734 45.100 0.013 0.000 0.784 175 G HN 0.398 nan 8.290 nan 0.000 0.543 176 L N 1.076 122.332 121.223 0.055 0.000 2.540 176 L HA 0.194 4.534 4.340 -0.000 0.000 0.276 176 L C 0.477 177.421 176.870 0.123 0.000 1.212 176 L CA 0.546 55.445 54.840 0.099 0.000 0.893 176 L CB 0.544 42.720 42.059 0.196 0.000 1.138 176 L HN 0.147 nan 8.230 nan 0.000 0.491 177 K N 1.818 122.265 120.400 0.079 0.000 2.263 177 K HA 0.754 5.074 4.320 -0.000 0.000 0.249 177 K C 0.336 176.964 176.600 0.048 0.000 1.076 177 K CA -0.439 55.885 56.287 0.062 0.000 0.884 177 K CB 1.463 33.983 32.500 0.033 0.000 1.394 177 K HN 0.653 nan 8.250 nan 0.000 0.476 178 G N 1.784 110.603 108.800 0.032 0.000 2.564 178 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.273 178 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.273 178 G C 0.329 175.247 174.900 0.029 0.000 1.242 178 G CA 0.711 45.823 45.100 0.020 0.000 0.951 178 G HN 0.936 nan 8.290 nan 0.000 0.564 179 D N 0.620 121.030 120.400 0.016 0.000 2.390 179 D HA 0.008 4.648 4.640 -0.000 0.000 0.235 179 D C 2.083 178.412 176.300 0.049 0.000 1.040 179 D CA 1.164 55.177 54.000 0.022 0.000 0.923 179 D CB -0.040 40.764 40.800 0.008 0.000 0.886 179 D HN 0.476 nan 8.370 nan 0.000 0.532 180 L N -0.307 120.961 121.223 0.074 0.000 2.575 180 L HA 0.291 4.631 4.340 -0.000 0.000 0.228 180 L C 1.269 178.336 176.870 0.328 0.000 1.075 180 L CA -0.148 54.795 54.840 0.170 0.000 0.867 180 L CB 0.023 42.123 42.059 0.068 0.000 1.097 180 L HN -0.052 nan 8.230 nan 0.000 0.485 181 A N 0.631 123.577 122.820 0.210 0.000 2.524 181 A HA 0.472 4.792 4.320 -0.000 0.000 0.250 181 A C 0.534 178.147 177.584 0.048 0.000 1.078 181 A CA 0.795 52.968 52.037 0.226 0.000 0.761 181 A CB -0.023 19.051 19.000 0.124 0.000 1.012 181 A HN 0.314 nan 8.150 nan 0.000 0.500 182 G N 1.066 109.829 108.800 -0.062 0.000 3.247 182 G HA2 0.643 4.603 3.960 -0.000 0.000 0.199 182 G HA3 0.643 4.603 3.960 -0.000 0.000 0.199 182 G C -0.691 173.907 174.900 -0.503 0.000 1.172 182 G CA -0.360 44.357 45.100 -0.639 0.000 0.844 182 G HN 0.798 nan 8.290 nan 0.000 0.619 183 K N -1.098 118.795 120.400 -0.845 0.000 2.551 183 K HA 0.380 4.700 4.320 -0.000 0.000 0.269 183 K C -2.082 174.138 176.600 -0.633 0.000 0.949 183 K CA -0.721 55.237 56.287 -0.548 0.000 0.849 183 K CB 2.652 34.818 32.500 -0.557 0.000 1.411 183 K HN 0.434 nan 8.250 nan 0.000 0.432 184 Y N 2.221 122.304 120.300 -0.362 0.000 2.304 184 Y HA 0.306 4.856 4.550 -0.000 0.000 0.328 184 Y C -1.337 174.243 175.900 -0.533 0.000 1.123 184 Y CA 0.163 58.154 58.100 -0.183 0.000 1.218 184 Y CB 0.565 39.060 38.460 0.059 0.000 1.207 184 Y HN 0.403 nan 8.280 nan 0.000 0.495 185 Y N 6.983 126.898 120.300 -0.642 0.000 2.376 185 Y HA 0.359 4.909 4.550 -0.000 0.000 0.326 185 Y C -2.349 173.088 175.900 -0.773 0.000 0.970 185 Y CA -2.804 54.983 58.100 -0.522 0.000 1.248 185 Y CB 0.937 39.230 38.460 -0.278 0.000 1.117 185 Y HN 0.489 nan 8.280 nan 0.000 0.476 186 P HA 0.043 nan 4.420 nan 0.000 0.281 186 P C 0.583 177.817 177.300 -0.109 0.000 1.252 186 P CA -0.316 62.630 63.100 -0.256 0.000 0.778 186 P CB 1.978 33.678 31.700 -0.001 0.000 0.895 187 L N 4.061 125.232 121.223 -0.086 0.000 2.127 187 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 187 L C 2.459 179.303 176.870 -0.043 0.000 1.089 187 L CA 2.549 57.351 54.840 -0.064 0.000 0.757 187 L CB -1.543 40.464 42.059 -0.086 0.000 0.899 187 L HN 0.467 nan 8.230 nan 0.000 0.434 188 T N -5.068 109.459 114.554 -0.046 0.000 3.051 188 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 188 T C 1.252 175.952 174.700 -0.001 0.000 1.127 188 T CA 1.300 63.387 62.100 -0.021 0.000 1.107 188 T CB -0.656 68.201 68.868 -0.018 0.000 0.898 188 T HN 0.477 nan 8.240 nan 0.000 0.517 189 T N -1.519 113.033 114.554 -0.003 0.000 3.200 189 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 189 T C 0.085 174.789 174.700 0.006 0.000 1.009 189 T CA -0.690 61.414 62.100 0.006 0.000 0.907 189 T CB -0.236 68.638 68.868 0.011 0.000 1.120 189 T HN 0.410 nan 8.240 nan 0.000 0.534 190 M N 4.340 123.938 119.600 -0.002 0.000 2.061 190 M HA 0.345 4.825 4.480 -0.000 0.000 0.346 190 M C -0.016 176.280 176.300 -0.007 0.000 1.112 190 M CA -0.821 54.474 55.300 -0.009 0.000 1.021 190 M CB 0.784 33.365 32.600 -0.031 0.000 1.530 190 M HN 0.297 nan 8.290 nan 0.000 0.437 191 N N 4.088 122.784 118.700 -0.006 0.000 2.340 191 N HA -0.051 4.689 4.740 -0.000 0.000 0.236 191 N C 0.092 175.598 175.510 -0.006 0.000 1.296 191 N CA 0.374 53.423 53.050 -0.002 0.000 0.896 191 N CB 0.559 39.044 38.487 -0.002 0.000 1.127 191 N HN 0.755 nan 8.380 nan 0.000 0.442 192 E N 0.592 120.792 120.200 0.001 0.000 2.077 192 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 192 E C 1.604 178.195 176.600 -0.014 0.000 0.989 192 E CA 1.411 57.811 56.400 -0.000 0.000 0.800 192 E CB 0.041 29.744 29.700 0.005 0.000 0.746 192 E HN 0.625 nan 8.360 nan 0.000 0.452 193 K N 0.660 121.050 120.400 -0.016 0.000 2.026 193 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 193 K C 1.877 178.457 176.600 -0.032 0.000 1.048 193 K CA 1.412 57.686 56.287 -0.022 0.000 0.929 193 K CB -0.039 32.450 32.500 -0.019 0.000 0.713 193 K HN 0.066 nan 8.250 nan 0.000 0.439 194 D N 0.714 121.092 120.400 -0.036 0.000 2.104 194 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 194 D C 2.027 178.288 176.300 -0.066 0.000 0.994 194 D CA 1.253 55.221 54.000 -0.054 0.000 0.830 194 D CB -0.125 40.637 40.800 -0.062 0.000 0.959 194 D HN 0.306 nan 8.370 nan 0.000 0.452 195 Q N 0.909 120.674 119.800 -0.059 0.000 2.030 195 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 195 Q C 1.895 177.857 176.000 -0.064 0.000 0.986 195 Q CA 1.608 57.370 55.803 -0.068 0.000 0.843 195 Q CB -0.010 28.705 28.738 -0.037 0.000 0.904 195 Q HN 0.280 nan 8.270 nan 0.000 0.420 196 E N 0.039 120.211 120.200 -0.046 0.000 2.058 196 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 196 E C 2.124 178.689 176.600 -0.058 0.000 0.997 196 E CA 1.376 57.747 56.400 -0.048 0.000 0.801 196 E CB -0.113 29.565 29.700 -0.037 0.000 0.746 196 E HN 0.369 nan 8.360 nan 0.000 0.450 197 Q N 1.190 120.960 119.800 -0.050 0.000 2.014 197 Q HA -0.163 4.177 4.340 -0.000 0.000 0.207 197 Q C 2.144 178.120 176.000 -0.041 0.000 0.993 197 Q CA 1.501 57.277 55.803 -0.046 0.000 0.850 197 Q CB -0.413 28.306 28.738 -0.033 0.000 0.916 197 Q HN 0.280 nan 8.270 nan 0.000 0.417 198 L N -0.126 121.083 121.223 -0.023 0.000 2.189 198 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 198 L C 2.166 179.032 176.870 -0.006 0.000 1.097 198 L CA 0.971 55.832 54.840 0.036 0.000 0.764 198 L CB -0.407 41.640 42.059 -0.021 0.000 0.900 198 L HN 0.363 nan 8.230 nan 0.000 0.436 199 I N -1.161 119.366 120.570 -0.071 0.000 2.716 199 I HA -0.174 3.996 4.170 -0.000 0.000 0.259 199 I C 2.469 178.482 176.117 -0.174 0.000 1.172 199 I CA 0.673 61.918 61.300 -0.091 0.000 1.478 199 I CB -0.128 37.822 38.000 -0.082 0.000 1.104 199 I HN 0.256 nan 8.210 nan 0.000 0.439 200 E N 1.099 121.182 120.200 -0.195 0.000 2.112 200 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 200 E C 0.851 177.160 176.600 -0.484 0.000 0.979 200 E CA 0.929 57.158 56.400 -0.285 0.000 0.814 200 E CB 0.216 29.814 29.700 -0.171 0.000 0.762 200 E HN 0.346 nan 8.360 nan 0.000 0.460 201 D N 0.135 120.318 120.400 -0.362 0.000 2.338 201 D HA -0.066 4.574 4.640 -0.000 0.000 0.239 201 D C -0.250 175.639 176.300 -0.686 0.000 1.095 201 D CA 0.441 54.157 54.000 -0.473 0.000 0.888 201 D CB -0.132 40.482 40.800 -0.310 0.000 0.899 201 D HN 0.294 nan 8.370 nan 0.000 0.525 202 H N -1.780 117.113 119.070 -0.294 0.000 2.958 202 H HA -0.213 4.343 4.556 -0.000 0.000 0.274 202 H C 0.683 175.928 175.328 -0.139 0.000 1.184 202 H CA 0.518 56.459 56.048 -0.179 0.000 1.143 202 H CB -1.894 27.777 29.762 -0.151 0.000 1.297 202 H HN 0.259 nan 8.280 nan 0.000 0.356 203 F N -0.161 119.860 119.950 0.118 0.000 2.274 203 F HA 0.180 4.707 4.527 -0.000 0.000 0.288 203 F C 1.410 177.370 175.800 0.267 0.000 1.069 203 F CA 0.237 58.304 58.000 0.111 0.000 1.343 203 F CB 0.191 39.163 39.000 -0.048 0.000 1.089 203 F HN 0.068 nan 8.300 nan 0.000 0.517 204 L N 0.387 121.785 121.223 0.291 0.000 2.331 204 L HA 0.425 4.765 4.340 -0.000 0.000 0.275 204 L C -0.524 176.231 176.870 -0.192 0.000 1.022 204 L CA -1.467 53.364 54.840 -0.014 0.000 0.812 204 L CB 0.537 42.427 42.059 -0.282 0.000 1.257 204 L HN 0.025 nan 8.230 nan 0.000 0.435 205 F N 0.838 120.420 119.950 -0.613 0.000 2.563 205 F HA 0.384 4.911 4.527 -0.000 0.000 0.363 205 F C 0.786 176.407 175.800 -0.299 0.000 1.123 205 F CA -0.775 56.730 58.000 -0.825 0.000 1.307 205 F CB -0.627 37.505 39.000 -1.446 0.000 1.115 205 F HN 0.734 nan 8.300 nan 0.000 0.592 206 E N 2.629 122.845 120.200 0.027 0.000 2.718 206 E HA 0.150 4.500 4.350 -0.000 0.000 0.263 206 E C -0.786 175.843 176.600 0.047 0.000 1.434 206 E CA -0.801 55.606 56.400 0.011 0.000 1.106 206 E CB 0.332 30.023 29.700 -0.016 0.000 1.029 206 E HN 0.683 nan 8.360 nan 0.000 0.631 207 K N 0.964 121.347 120.400 -0.027 0.000 2.218 207 K HA 0.149 4.469 4.320 -0.000 0.000 0.276 207 K C -1.941 174.509 176.600 -0.249 0.000 1.022 207 K CA -1.758 54.473 56.287 -0.092 0.000 0.946 207 K CB 0.625 33.078 32.500 -0.078 0.000 1.000 207 K HN 0.438 nan 8.250 nan 0.000 0.468 208 P HA -0.075 nan 4.420 nan 0.000 0.233 208 P C -0.053 177.012 177.300 -0.391 0.000 1.576 208 P CA 0.621 63.280 63.100 -0.734 0.000 0.962 208 P CB -0.658 30.201 31.700 -1.401 0.000 1.859 209 T N -3.958 110.454 114.554 -0.236 0.000 3.111 209 T HA 0.273 4.623 4.350 -0.000 0.000 0.284 209 T C 0.916 175.567 174.700 -0.082 0.000 0.983 209 T CA -0.263 61.752 62.100 -0.141 0.000 0.900 209 T CB -0.017 68.790 68.868 -0.101 0.000 1.132 209 T HN 0.152 nan 8.240 nan 0.000 0.531 210 G N 0.528 109.276 108.800 -0.087 0.000 2.544 210 G HA2 0.479 4.439 3.960 -0.000 0.000 0.242 210 G HA3 0.479 4.439 3.960 -0.000 0.000 0.242 210 G C 1.114 176.000 174.900 -0.022 0.000 1.247 210 G CA -0.187 44.892 45.100 -0.035 0.000 0.840 210 G HN 0.416 nan 8.290 nan 0.000 0.578 211 A N 1.893 124.722 122.820 0.015 0.000 1.897 211 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 211 A C 2.286 179.872 177.584 0.004 0.000 1.181 211 A CA 1.703 53.747 52.037 0.010 0.000 0.620 211 A CB -0.499 18.518 19.000 0.029 0.000 0.821 211 A HN 0.848 nan 8.150 nan 0.000 0.443 212 L N -0.420 120.810 121.223 0.012 0.000 1.955 212 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 212 L C 2.207 179.071 176.870 -0.009 0.000 1.072 212 L CA 2.374 57.217 54.840 0.006 0.000 0.755 212 L CB -0.956 41.111 42.059 0.013 0.000 0.888 212 L HN 0.313 nan 8.230 nan 0.000 0.432 213 L N -0.206 121.004 121.223 -0.022 0.000 1.987 213 L HA -0.332 4.008 4.340 -0.000 0.000 0.230 213 L C 2.741 179.586 176.870 -0.042 0.000 1.089 213 L CA 3.191 58.007 54.840 -0.040 0.000 0.802 213 L CB -1.422 40.586 42.059 -0.085 0.000 0.905 213 L HN 0.766 nan 8.230 nan 0.000 0.441 214 T N -4.612 109.907 114.554 -0.057 0.000 2.746 214 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 214 T C 1.781 176.469 174.700 -0.019 0.000 1.039 214 T CA 1.981 64.052 62.100 -0.049 0.000 1.142 214 T CB -1.370 67.460 68.868 -0.063 0.000 0.866 214 T HN 0.627 nan 8.240 nan 0.000 0.444 215 T N 0.769 115.315 114.554 -0.013 0.000 2.896 215 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 215 T C 2.352 177.053 174.700 0.002 0.000 1.050 215 T CA 1.334 63.433 62.100 -0.002 0.000 1.140 215 T CB -0.844 68.023 68.868 -0.001 0.000 0.877 215 T HN 0.589 nan 8.240 nan 0.000 0.457 216 S N 1.022 116.719 115.700 -0.004 0.000 2.447 216 S HA 0.310 4.780 4.470 -0.000 0.000 0.233 216 S C 1.974 176.574 174.600 -0.001 0.000 1.006 216 S CA 0.933 59.130 58.200 -0.006 0.000 0.957 216 S CB -0.826 62.368 63.200 -0.010 0.000 0.773 216 S HN 1.418 nan 8.310 nan 0.000 0.507 217 G N -0.784 108.019 108.800 0.006 0.000 2.192 217 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.193 217 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.193 217 G C 0.569 175.488 174.900 0.031 0.000 0.999 217 G CA -0.131 44.978 45.100 0.016 0.000 0.659 217 G HN 0.548 nan 8.290 nan 0.000 0.503 218 C N 1.140 120.457 119.300 0.028 0.000 2.539 218 C HA 0.567 5.027 4.460 -0.000 0.000 0.271 218 C C 2.561 177.623 174.990 0.119 0.000 1.412 218 C CA 1.326 60.377 59.018 0.055 0.000 1.729 218 C CB -0.955 26.804 27.740 0.031 0.000 1.739 218 C HN 0.865 nan 8.230 nan 0.000 0.570 219 A N -0.152 122.728 122.820 0.100 0.000 2.358 219 A HA 0.218 4.538 4.320 -0.000 0.000 0.223 219 A C 0.831 178.553 177.584 0.230 0.000 1.218 219 A CA -0.327 51.799 52.037 0.148 0.000 0.942 219 A CB -0.103 18.845 19.000 -0.087 0.000 1.005 219 A HN 0.589 nan 8.150 nan 0.000 0.514 220 R N 1.974 122.564 120.500 0.150 0.000 2.547 220 R HA -0.005 4.335 4.340 -0.000 0.000 0.269 220 R C -0.610 175.798 176.300 0.180 0.000 0.968 220 R CA 1.003 57.185 56.100 0.138 0.000 1.101 220 R CB -0.296 30.061 30.300 0.094 0.000 0.898 220 R HN 0.477 nan 8.270 nan 0.000 0.416 221 D N -0.067 120.426 120.400 0.154 0.000 2.699 221 D HA -0.228 4.412 4.640 -0.000 0.000 0.239 221 D C -0.699 175.698 176.300 0.161 0.000 1.136 221 D CA 0.852 54.930 54.000 0.130 0.000 0.668 221 D CB -0.750 40.098 40.800 0.081 0.000 1.060 221 D HN 0.534 nan 8.370 nan 0.000 0.429 222 W N 1.963 123.277 121.300 0.024 0.000 2.365 222 W HA 0.277 4.937 4.660 -0.000 0.000 0.316 222 W C -1.599 174.940 176.519 0.033 0.000 1.164 222 W CA -1.454 55.907 57.345 0.027 0.000 1.204 222 W CB 0.890 30.361 29.460 0.020 0.000 1.213 222 W HN -0.047 nan 8.180 nan 0.000 0.539 223 P HA 0.069 nan 4.420 nan 0.000 0.259 223 P C -0.519 176.479 177.300 -0.504 0.000 1.530 223 P CA -0.083 62.497 63.100 -0.867 0.000 1.022 223 P CB -0.073 31.270 31.700 -0.595 0.000 1.514 224 D N 0.486 120.752 120.400 -0.222 0.000 2.493 224 D HA 0.268 4.908 4.640 -0.000 0.000 0.240 224 D C 1.612 177.829 176.300 -0.137 0.000 1.142 224 D CA 2.082 56.009 54.000 -0.121 0.000 0.872 224 D CB 0.029 40.806 40.800 -0.038 0.000 1.173 224 D HN 0.251 nan 8.370 nan 0.000 0.467 225 G N 2.450 111.203 108.800 -0.078 0.000 2.179 225 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 225 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 225 G C 0.490 175.363 174.900 -0.045 0.000 0.977 225 G CA 0.432 45.505 45.100 -0.045 0.000 0.641 225 G HN 0.586 nan 8.290 nan 0.000 0.533 226 R N 0.015 120.432 120.500 -0.138 0.000 2.691 226 R HA 0.812 5.152 4.340 -0.000 0.000 0.259 226 R C 0.724 177.091 176.300 0.111 0.000 1.048 226 R CA 0.678 56.707 56.100 -0.118 0.000 1.086 226 R CB 1.538 31.527 30.300 -0.519 0.000 1.166 226 R HN 1.279 nan 8.270 nan 0.000 0.526 227 G N -0.345 108.644 108.800 0.316 0.000 2.336 227 G HA2 0.248 4.208 3.960 -0.000 0.000 0.300 227 G HA3 0.248 4.208 3.960 -0.000 0.000 0.300 227 G C -1.894 173.225 174.900 0.365 0.000 1.375 227 G CA -0.812 44.423 45.100 0.224 0.000 0.885 227 G HN 0.552 nan 8.290 nan 0.000 0.599 228 I N -0.577 120.076 120.570 0.139 0.000 2.569 228 I HA 0.852 5.022 4.170 -0.000 0.000 0.296 228 I C -1.129 175.246 176.117 0.431 0.000 1.028 228 I CA -1.468 60.047 61.300 0.357 0.000 1.082 228 I CB 1.928 40.073 38.000 0.242 0.000 1.264 228 I HN 0.822 nan 8.210 nan 0.000 0.429 229 W N 7.606 129.126 121.300 0.367 0.000 2.689 229 W HA 0.667 5.327 4.660 -0.000 0.000 0.340 229 W C -1.548 175.149 176.519 0.297 0.000 1.060 229 W CA -0.190 57.340 57.345 0.309 0.000 1.218 229 W CB 1.009 30.647 29.460 0.296 0.000 1.410 229 W HN 0.678 nan 8.180 nan 0.000 0.528 230 H N 1.848 120.596 119.070 -0.537 0.000 3.121 230 H HA 0.324 4.880 4.556 -0.000 0.000 0.337 230 H C -0.536 174.253 175.328 -0.898 0.000 1.198 230 H CA -1.207 54.463 56.048 -0.630 0.000 1.274 230 H CB 0.194 29.818 29.762 -0.229 0.000 1.954 230 H HN 0.522 nan 8.280 nan 0.000 0.531 231 N N 1.509 119.863 118.700 -0.577 0.000 2.235 231 N HA -0.048 4.692 4.740 -0.000 0.000 0.231 231 N C 0.278 175.737 175.510 -0.085 0.000 1.330 231 N CA 0.052 52.927 53.050 -0.292 0.000 0.898 231 N CB 0.259 38.734 38.487 -0.019 0.000 1.151 231 N HN 0.752 nan 8.380 nan 0.000 0.472 232 N N 0.082 118.749 118.700 -0.055 0.000 2.084 232 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 232 N C 0.998 176.510 175.510 0.003 0.000 1.030 232 N CA 1.527 54.568 53.050 -0.015 0.000 0.849 232 N CB -0.298 38.178 38.487 -0.017 0.000 1.012 232 N HN 0.715 nan 8.380 nan 0.000 0.423 233 E N 0.776 120.979 120.200 0.006 0.000 2.358 233 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 233 E C -0.090 176.484 176.600 -0.043 0.000 1.010 233 E CA 0.142 56.544 56.400 0.002 0.000 0.856 233 E CB -0.012 29.709 29.700 0.034 0.000 0.795 233 E HN 0.224 nan 8.360 nan 0.000 0.504 234 K N 0.692 121.041 120.400 -0.084 0.000 3.117 234 K HA -0.166 4.154 4.320 -0.000 0.000 0.269 234 K C -0.017 176.556 176.600 -0.046 0.000 1.098 234 K CA 0.708 56.823 56.287 -0.286 0.000 0.785 234 K CB -1.429 30.543 32.500 -0.881 0.000 1.242 234 K HN 0.300 nan 8.250 nan 0.000 0.491 235 N N 0.057 118.817 118.700 0.100 0.000 2.205 235 N HA 0.098 4.838 4.740 -0.000 0.000 0.201 235 N C -0.446 175.252 175.510 0.313 0.000 1.128 235 N CA -0.105 53.062 53.050 0.195 0.000 0.867 235 N CB 0.428 39.015 38.487 0.166 0.000 0.996 235 N HN 0.179 nan 8.380 nan 0.000 0.503 236 F N 0.969 120.989 119.950 0.117 0.000 2.671 236 F HA 0.571 5.098 4.527 -0.000 0.000 0.332 236 F C -1.742 174.232 175.800 0.290 0.000 1.189 236 F CA -1.168 56.949 58.000 0.195 0.000 0.988 236 F CB 0.952 40.081 39.000 0.215 0.000 1.258 236 F HN -0.174 nan 8.300 nan 0.000 0.471 237 L N 5.246 126.381 121.223 -0.147 0.000 2.327 237 L HA 0.849 5.189 4.340 -0.000 0.000 0.258 237 L C -1.093 175.764 176.870 -0.021 0.000 1.024 237 L CA -1.212 53.688 54.840 0.101 0.000 0.825 237 L CB 1.918 44.050 42.059 0.121 0.000 1.386 237 L HN 0.226 nan 8.230 nan 0.000 0.417 238 V N -0.351 119.748 119.914 0.308 0.000 2.588 238 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 238 V C -1.232 175.154 176.094 0.488 0.000 1.042 238 V CA -0.452 61.966 62.300 0.197 0.000 0.877 238 V CB 1.972 33.840 31.823 0.075 0.000 0.996 238 V HN 0.533 nan 8.190 nan 0.000 0.425 239 W N 4.663 126.111 121.300 0.247 0.000 2.365 239 W HA 0.654 5.314 4.660 0.000 0.000 0.316 239 W C -0.127 176.545 176.519 0.255 0.000 1.164 239 W CA -1.280 56.292 57.345 0.378 0.000 1.204 239 W CB 0.849 30.547 29.460 0.397 0.000 1.213 239 W HN 0.295 nan 8.180 nan 0.000 0.539 240 I N 4.222 125.095 120.570 0.505 0.000 2.433 240 I HA 0.091 4.261 4.170 -0.000 0.000 0.292 240 I C 0.296 176.485 176.117 0.119 0.000 1.001 240 I CA -0.862 60.606 61.300 0.280 0.000 1.119 240 I CB 1.352 39.532 38.000 0.300 0.000 1.289 240 I HN 0.385 nan 8.210 nan 0.000 0.438 241 N N 3.552 122.301 118.700 0.083 0.000 2.710 241 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 241 N C 0.601 176.043 175.510 -0.114 0.000 1.059 241 N CA 0.977 54.042 53.050 0.026 0.000 0.720 241 N CB -0.702 37.796 38.487 0.018 0.000 0.983 241 N HN 0.703 nan 8.380 nan 0.000 0.544 242 E N 0.791 120.863 120.200 -0.214 0.000 3.400 242 E HA -0.027 4.323 4.350 -0.000 0.000 0.525 242 E C 1.273 177.825 176.600 -0.078 0.000 0.243 242 E CA 0.185 56.397 56.400 -0.314 0.000 3.036 242 E CB 0.044 29.313 29.700 -0.719 0.000 2.308 242 E HN 0.422 nan 8.360 nan 0.000 0.376 243 E N -0.106 120.062 120.200 -0.053 0.000 2.204 243 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 243 E C -0.280 176.305 176.600 -0.026 0.000 0.989 243 E CA 0.857 57.251 56.400 -0.010 0.000 0.824 243 E CB 0.242 29.952 29.700 0.018 0.000 0.756 243 E HN 0.161 nan 8.360 nan 0.000 0.477 244 D N -2.104 118.288 120.400 -0.014 0.000 2.523 244 D HA 0.164 4.804 4.640 -0.000 0.000 0.236 244 D C 0.217 176.506 176.300 -0.018 0.000 1.094 244 D CA -0.561 53.400 54.000 -0.066 0.000 0.942 244 D CB 1.010 41.804 40.800 -0.010 0.000 1.447 244 D HN 0.119 nan 8.370 nan 0.000 0.479 245 H N -0.183 118.902 119.070 0.026 0.000 2.353 245 H HA 0.077 4.633 4.556 -0.000 0.000 0.300 245 H C 0.368 175.711 175.328 0.026 0.000 1.090 245 H CA 0.922 56.977 56.048 0.011 0.000 1.327 245 H CB 0.430 30.189 29.762 -0.005 0.000 1.383 245 H HN 0.138 nan 8.280 nan 0.000 0.508 246 I N 0.715 121.376 120.570 0.151 0.000 2.533 246 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 246 I C -0.610 175.559 176.117 0.087 0.000 1.056 246 I CA -0.855 60.505 61.300 0.099 0.000 1.057 246 I CB 2.225 40.247 38.000 0.036 0.000 1.240 246 I HN 0.038 nan 8.210 nan 0.000 0.423 247 R N 4.900 125.469 120.500 0.114 0.000 2.513 247 R HA 0.596 4.936 4.340 -0.000 0.000 0.301 247 R C -1.228 175.026 176.300 -0.076 0.000 0.968 247 R CA -0.827 55.291 56.100 0.030 0.000 0.872 247 R CB 2.473 32.814 30.300 0.069 0.000 1.177 247 R HN 0.313 nan 8.270 nan 0.000 0.444 248 V N 5.553 125.405 119.914 -0.104 0.000 2.427 248 V HA 0.558 4.678 4.120 -0.000 0.000 0.286 248 V C 0.313 176.339 176.094 -0.114 0.000 1.034 248 V CA -0.538 61.660 62.300 -0.170 0.000 0.893 248 V CB 1.727 33.471 31.823 -0.131 0.000 0.982 248 V HN 0.562 nan 8.190 nan 0.000 0.452 249 I N 3.451 123.867 120.570 -0.256 0.000 2.619 249 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 249 I C -0.445 175.700 176.117 0.047 0.000 1.100 249 I CA -0.309 60.928 61.300 -0.104 0.000 1.043 249 I CB 2.363 40.213 38.000 -0.250 0.000 1.239 249 I HN 0.593 nan 8.210 nan 0.000 0.420 250 S N 8.131 124.009 115.700 0.296 0.000 2.647 250 S HA 0.887 5.357 4.470 -0.000 0.000 0.300 250 S C -0.832 173.902 174.600 0.224 0.000 1.129 250 S CA -0.575 57.867 58.200 0.404 0.000 1.029 250 S CB 0.867 64.428 63.200 0.602 0.000 1.007 250 S HN 0.640 nan 8.310 nan 0.000 0.484 251 M N 3.349 123.066 119.600 0.194 0.000 2.534 251 M HA 0.616 5.096 4.480 -0.000 0.000 0.280 251 M C -1.581 174.799 176.300 0.134 0.000 1.217 251 M CA -0.784 54.588 55.300 0.120 0.000 0.893 251 M CB 1.913 34.557 32.600 0.074 0.000 1.730 251 M HN 0.699 nan 8.290 nan 0.000 0.483 252 Q N 0.687 120.537 119.800 0.084 0.000 2.737 252 Q HA 0.637 4.977 4.340 -0.000 0.000 0.307 252 Q C -1.863 174.159 176.000 0.037 0.000 0.905 252 Q CA -1.240 54.615 55.803 0.086 0.000 0.753 252 Q CB 2.404 31.198 28.738 0.093 0.000 1.463 252 Q HN 0.816 nan 8.270 nan 0.000 0.455 253 K N -0.233 120.194 120.400 0.045 0.000 2.087 253 K HA 0.756 5.076 4.320 -0.000 0.000 0.255 253 K C -0.053 176.574 176.600 0.046 0.000 0.988 253 K CA 0.614 56.917 56.287 0.028 0.000 0.915 253 K CB 1.308 33.829 32.500 0.034 0.000 1.043 253 K HN 0.938 nan 8.250 nan 0.000 0.457 254 G N -0.402 108.428 108.800 0.050 0.000 2.549 254 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.404 254 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.404 254 G C -0.018 174.945 174.900 0.104 0.000 1.292 254 G CA -0.559 44.585 45.100 0.073 0.000 0.935 254 G HN 0.743 nan 8.290 nan 0.000 0.512 255 G N -0.737 108.150 108.800 0.145 0.000 4.222 255 G HA2 0.458 4.418 3.960 -0.000 0.000 0.301 255 G HA3 0.458 4.418 3.960 -0.000 0.000 0.301 255 G C -0.170 174.877 174.900 0.246 0.000 1.171 255 G CA 0.815 46.067 45.100 0.253 0.000 0.937 255 G HN 0.616 nan 8.290 nan 0.000 0.557 256 D N 1.076 121.571 120.400 0.157 0.000 2.540 256 D HA 0.172 4.812 4.640 -0.000 0.000 0.251 256 D C 1.512 177.890 176.300 0.130 0.000 1.159 256 D CA -0.507 53.556 54.000 0.105 0.000 0.974 256 D CB 0.454 41.299 40.800 0.075 0.000 0.996 256 D HN 0.078 nan 8.370 nan 0.000 0.512 257 L N 1.993 123.326 121.223 0.183 0.000 2.201 257 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 257 L C 2.140 179.111 176.870 0.168 0.000 1.105 257 L CA 0.976 55.928 54.840 0.187 0.000 0.775 257 L CB 0.119 42.356 42.059 0.296 0.000 0.913 257 L HN 0.252 nan 8.230 nan 0.000 0.440 258 K N -0.293 120.188 120.400 0.135 0.000 2.057 258 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 258 K C 2.069 178.764 176.600 0.159 0.000 1.050 258 K CA 1.251 57.649 56.287 0.186 0.000 0.935 258 K CB -0.030 32.543 32.500 0.121 0.000 0.715 258 K HN 0.333 nan 8.250 nan 0.000 0.439 259 A N 0.558 123.437 122.820 0.099 0.000 1.883 259 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 259 A C 2.213 179.840 177.584 0.072 0.000 1.186 259 A CA 1.760 53.831 52.037 0.056 0.000 0.624 259 A CB -0.751 18.281 19.000 0.053 0.000 0.822 259 A HN 0.162 nan 8.150 nan 0.000 0.444 260 V N -1.077 118.912 119.914 0.124 0.000 2.392 260 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 260 V C 2.300 178.545 176.094 0.251 0.000 1.059 260 V CA 2.083 64.480 62.300 0.161 0.000 1.051 260 V CB -0.955 30.948 31.823 0.134 0.000 0.658 260 V HN 0.620 nan 8.190 nan 0.000 0.455 261 F N 0.776 120.757 119.950 0.051 0.000 2.259 261 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 261 F C 2.594 178.425 175.800 0.051 0.000 1.088 261 F CA 1.333 59.379 58.000 0.077 0.000 1.358 261 F CB -0.668 38.372 39.000 0.067 0.000 1.040 261 F HN 0.128 nan 8.300 nan 0.000 0.505 262 S N 0.267 115.862 115.700 -0.177 0.000 2.343 262 S HA -0.228 4.242 4.470 -0.000 0.000 0.219 262 S C 2.418 176.826 174.600 -0.320 0.000 1.033 262 S CA 1.477 59.271 58.200 -0.675 0.000 1.014 262 S CB -0.450 62.305 63.200 -0.742 0.000 0.915 262 S HN 0.478 nan 8.310 nan 0.000 0.435 263 R N -0.817 119.610 120.500 -0.121 0.000 2.105 263 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 263 R C 2.156 178.430 176.300 -0.043 0.000 1.135 263 R CA 1.826 57.876 56.100 -0.083 0.000 0.967 263 R CB -0.592 29.717 30.300 0.015 0.000 0.861 263 R HN 0.535 nan 8.270 nan 0.000 0.442 264 F N 0.892 120.849 119.950 0.011 0.000 2.046 264 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 264 F C 2.188 178.019 175.800 0.052 0.000 1.123 264 F CA 1.907 59.990 58.000 0.138 0.000 1.199 264 F CB -0.730 38.425 39.000 0.258 0.000 0.972 264 F HN 0.110 nan 8.300 nan 0.000 0.474 265 A N 0.739 123.592 122.820 0.056 0.000 1.883 265 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 265 A C 2.455 179.927 177.584 -0.187 0.000 1.186 265 A CA 1.870 53.858 52.037 -0.082 0.000 0.624 265 A CB -1.029 17.932 19.000 -0.064 0.000 0.822 265 A HN 0.481 nan 8.150 nan 0.000 0.444 266 R N -0.734 119.648 120.500 -0.198 0.000 2.096 266 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 266 R C 2.328 178.452 176.300 -0.293 0.000 1.139 266 R CA 1.777 57.749 56.100 -0.213 0.000 0.952 266 R CB -0.779 29.390 30.300 -0.217 0.000 0.854 266 R HN 0.522 nan 8.270 nan 0.000 0.436 267 G N 1.113 109.634 108.800 -0.466 0.000 2.433 267 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 267 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 267 G C 1.342 176.113 174.900 -0.215 0.000 1.186 267 G CA 0.618 45.310 45.100 -0.679 0.000 0.779 267 G HN 0.324 nan 8.290 nan 0.000 0.543 268 L N 0.485 121.553 121.223 -0.259 0.000 2.046 268 L HA 0.107 4.447 4.340 -0.000 0.000 0.208 268 L C 2.673 179.444 176.870 -0.165 0.000 1.077 268 L CA 1.358 56.049 54.840 -0.249 0.000 0.747 268 L CB -0.451 41.296 42.059 -0.520 0.000 0.896 268 L HN 0.208 nan 8.230 nan 0.000 0.432 269 L N -0.700 120.430 121.223 -0.155 0.000 2.083 269 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 269 L C 2.626 179.445 176.870 -0.085 0.000 1.083 269 L CA 1.012 55.795 54.840 -0.097 0.000 0.752 269 L CB -0.641 41.370 42.059 -0.080 0.000 0.899 269 L HN 0.293 nan 8.230 nan 0.000 0.433 270 E N -0.283 119.855 120.200 -0.104 0.000 2.106 270 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 270 E C 2.321 178.878 176.600 -0.072 0.000 0.984 270 E CA 1.038 57.388 56.400 -0.084 0.000 0.806 270 E CB -0.119 29.520 29.700 -0.101 0.000 0.750 270 E HN 0.310 nan 8.360 nan 0.000 0.458 271 V N 1.194 121.064 119.914 -0.073 0.000 2.379 271 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 271 V C 2.026 178.075 176.094 -0.074 0.000 1.044 271 V CA 1.495 63.744 62.300 -0.084 0.000 1.036 271 V CB -0.365 31.408 31.823 -0.084 0.000 0.664 271 V HN 0.213 nan 8.190 nan 0.000 0.453 272 E N -0.404 119.756 120.200 -0.067 0.000 2.409 272 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 272 E C 2.328 178.914 176.600 -0.022 0.000 1.024 272 E CA 0.431 56.809 56.400 -0.038 0.000 0.861 272 E CB -0.020 29.663 29.700 -0.029 0.000 0.788 272 E HN 0.414 nan 8.360 nan 0.000 0.521 273 R N 0.568 121.048 120.500 -0.035 0.000 2.066 273 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 273 R C 2.237 178.522 176.300 -0.025 0.000 1.122 273 R CA 0.525 56.608 56.100 -0.028 0.000 0.974 273 R CB -0.006 30.273 30.300 -0.035 0.000 0.871 273 R HN 0.136 nan 8.270 nan 0.000 0.435 274 L N 0.456 121.659 121.223 -0.035 0.000 2.056 274 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 274 L C 2.643 179.508 176.870 -0.010 0.000 1.078 274 L CA 0.871 55.693 54.840 -0.031 0.000 0.749 274 L CB -0.344 41.683 42.059 -0.053 0.000 0.901 274 L HN 0.225 nan 8.230 nan 0.000 0.433 275 M N 0.050 119.643 119.600 -0.011 0.000 2.108 275 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 275 M C 2.313 178.648 176.300 0.058 0.000 1.066 275 M CA 1.747 57.065 55.300 0.029 0.000 1.107 275 M CB -0.898 31.705 32.600 0.005 0.000 1.356 275 M HN 0.222 nan 8.290 nan 0.000 0.406 276 K N 0.550 120.961 120.400 0.019 0.000 2.103 276 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 276 K C 1.706 178.295 176.600 -0.020 0.000 1.052 276 K CA 1.320 57.608 56.287 0.002 0.000 0.945 276 K CB -0.082 32.414 32.500 -0.006 0.000 0.722 276 K HN 0.347 nan 8.250 nan 0.000 0.443 277 E N -0.394 119.797 120.200 -0.015 0.000 2.516 277 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 277 E C 0.349 176.933 176.600 -0.027 0.000 1.069 277 E CA 0.405 56.790 56.400 -0.024 0.000 0.876 277 E CB 0.060 29.748 29.700 -0.020 0.000 0.843 277 E HN 0.350 nan 8.360 nan 0.000 0.530 278 C N -0.519 118.774 119.300 -0.013 0.000 3.183 278 C HA 0.416 4.876 4.460 -0.000 0.000 0.285 278 C C 1.324 176.138 174.990 -0.294 0.000 1.313 278 C CA 0.262 59.271 59.018 -0.015 0.000 1.711 278 C CB -0.165 27.691 27.740 0.193 0.000 2.135 278 C HN 0.689 nan 8.230 nan 0.000 0.651 279 G N 1.037 109.667 108.800 -0.283 0.000 2.132 279 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.228 279 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.228 279 G C -0.436 174.144 174.900 -0.533 0.000 1.000 279 G CA -0.000 44.867 45.100 -0.388 0.000 0.693 279 G HN 0.704 nan 8.290 nan 0.000 0.515 280 H N -0.617 118.434 119.070 -0.032 0.000 2.589 280 H HA 0.633 5.189 4.556 -0.000 0.000 0.351 280 H C 0.664 175.979 175.328 -0.022 0.000 1.074 280 H CA -0.014 56.015 56.048 -0.032 0.000 1.203 280 H CB 1.813 31.548 29.762 -0.045 0.000 1.558 280 H HN 0.461 nan 8.280 nan 0.000 0.522 281 G N 1.625 110.480 108.800 0.092 0.000 2.491 281 G HA2 0.548 4.508 3.960 -0.000 0.000 0.327 281 G HA3 0.548 4.508 3.960 -0.000 0.000 0.327 281 G C -0.895 174.055 174.900 0.083 0.000 1.189 281 G CA -0.941 44.196 45.100 0.063 0.000 0.956 281 G HN 0.497 nan 8.290 nan 0.000 0.491 282 L N 0.941 122.231 121.223 0.112 0.000 2.296 282 L HA 0.352 4.692 4.340 -0.000 0.000 0.286 282 L C 0.618 177.586 176.870 0.163 0.000 1.023 282 L CA -0.663 54.281 54.840 0.173 0.000 0.812 282 L CB 1.876 44.116 42.059 0.303 0.000 1.223 282 L HN 0.456 nan 8.230 nan 0.000 0.421 283 M N 4.184 123.856 119.600 0.120 0.000 2.603 283 M HA -0.104 4.376 4.480 -0.000 0.000 0.399 283 M C -0.432 175.879 176.300 0.019 0.000 1.745 283 M CA 0.932 56.257 55.300 0.042 0.000 1.055 283 M CB -0.471 32.137 32.600 0.013 0.000 2.144 283 M HN 0.496 nan 8.290 nan 0.000 0.483 284 H N 3.110 122.081 119.070 -0.164 0.000 2.747 284 H HA 0.560 5.116 4.556 -0.000 0.000 0.371 284 H C -1.393 173.787 175.328 -0.247 0.000 1.161 284 H CA -0.873 54.990 56.048 -0.308 0.000 1.167 284 H CB 1.460 30.957 29.762 -0.442 0.000 1.732 284 H HN 0.710 nan 8.280 nan 0.000 0.544 285 N N 2.286 120.568 118.700 -0.697 0.000 2.249 285 N HA 0.116 4.856 4.740 -0.000 0.000 0.296 285 N C -0.196 175.124 175.510 -0.317 0.000 1.051 285 N CA -0.486 52.345 53.050 -0.366 0.000 0.815 285 N CB 1.831 40.091 38.487 -0.378 0.000 1.487 285 N HN 0.689 nan 8.380 nan 0.000 0.475 286 D N 1.025 121.401 120.400 -0.041 0.000 2.097 286 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 286 D C 1.604 177.921 176.300 0.028 0.000 0.989 286 D CA 1.419 55.447 54.000 0.047 0.000 0.827 286 D CB 0.335 41.167 40.800 0.054 0.000 0.966 286 D HN 0.441 nan 8.370 nan 0.000 0.456 287 R N -0.661 119.847 120.500 0.013 0.000 2.080 287 R HA 0.132 4.472 4.340 -0.000 0.000 0.222 287 R C 1.611 177.934 176.300 0.039 0.000 1.107 287 R CA 0.568 56.716 56.100 0.080 0.000 0.980 287 R CB 0.086 30.460 30.300 0.123 0.000 0.879 287 R HN 0.239 nan 8.270 nan 0.000 0.439 288 L N -0.063 121.051 121.223 -0.182 0.000 2.728 288 L HA 0.260 4.599 4.340 -0.000 0.000 0.238 288 L C 0.979 177.492 176.870 -0.595 0.000 1.143 288 L CA 0.095 54.690 54.840 -0.410 0.000 0.937 288 L CB 0.622 42.360 42.059 -0.536 0.000 1.225 288 L HN 0.412 nan 8.230 nan 0.000 0.507 289 G N -0.011 108.451 108.800 -0.563 0.000 2.547 289 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.271 289 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.271 289 G C -0.376 173.977 174.900 -0.913 0.000 1.209 289 G CA -0.201 44.459 45.100 -0.735 0.000 0.959 289 G HN 0.075 nan 8.290 nan 0.000 0.563 290 Y N 0.442 120.444 120.300 -0.495 0.000 2.397 290 Y HA 0.535 5.085 4.550 -0.000 0.000 0.335 290 Y C 1.317 177.014 175.900 -0.339 0.000 1.213 290 Y CA 0.395 58.310 58.100 -0.308 0.000 1.391 290 Y CB 0.549 38.937 38.460 -0.122 0.000 1.293 290 Y HN 0.499 nan 8.280 nan 0.000 0.557 291 I N 1.899 122.407 120.570 -0.103 0.000 2.603 291 I HA 0.541 4.711 4.170 -0.000 0.000 0.300 291 I C -0.480 175.584 176.117 -0.088 0.000 1.017 291 I CA -0.366 60.814 61.300 -0.200 0.000 1.098 291 I CB 1.614 39.426 38.000 -0.313 0.000 1.279 291 I HN 0.578 nan 8.210 nan 0.000 0.437 292 C N 1.136 120.389 119.300 -0.079 0.000 3.221 292 C HA 0.342 4.802 4.460 -0.000 0.000 0.371 292 C C 1.828 176.857 174.990 0.065 0.000 2.951 292 C CA -0.139 58.865 59.018 -0.024 0.000 1.273 292 C CB 1.617 29.345 27.740 -0.019 0.000 3.371 292 C HN 0.875 nan 8.230 nan 0.000 0.457 293 T N -0.164 114.414 114.554 0.039 0.000 2.668 293 T HA -0.085 4.265 4.350 -0.000 0.000 0.258 293 T C 0.637 175.389 174.700 0.087 0.000 1.051 293 T CA 1.310 63.449 62.100 0.065 0.000 1.155 293 T CB -0.152 68.711 68.868 -0.008 0.000 0.864 293 T HN 0.769 nan 8.240 nan 0.000 0.413 294 C N 3.130 122.452 119.300 0.038 0.000 2.435 294 C HA 0.361 4.821 4.460 -0.000 0.000 0.375 294 C C -1.246 173.778 174.990 0.057 0.000 1.281 294 C CA -2.158 56.858 59.018 -0.004 0.000 1.963 294 C CB 0.765 28.495 27.740 -0.017 0.000 2.490 294 C HN 0.325 nan 8.230 nan 0.000 0.557 295 P HA -0.150 nan 4.420 nan 0.000 0.217 295 P C 1.562 178.942 177.300 0.133 0.000 1.148 295 P CA 2.551 65.746 63.100 0.160 0.000 0.834 295 P CB -0.108 31.648 31.700 0.094 0.000 0.783 296 T N -5.325 109.228 114.554 -0.003 0.000 3.051 296 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 296 T C 0.915 175.589 174.700 -0.044 0.000 1.127 296 T CA 0.647 62.661 62.100 -0.143 0.000 1.107 296 T CB -0.753 67.877 68.868 -0.396 0.000 0.898 296 T HN -0.035 nan 8.240 nan 0.000 0.517 297 N N 1.677 120.366 118.700 -0.017 0.000 3.234 297 N HA 0.416 5.156 4.740 -0.000 0.000 0.272 297 N C -0.740 174.721 175.510 -0.081 0.000 1.254 297 N CA 0.026 53.050 53.050 -0.043 0.000 1.087 297 N CB 0.385 38.851 38.487 -0.035 0.000 1.356 297 N HN 0.508 nan 8.380 nan 0.000 0.511 298 M N -1.219 118.281 119.600 -0.167 0.000 2.690 298 M HA 0.451 4.931 4.480 -0.000 0.000 0.302 298 M C 1.121 177.130 176.300 -0.485 0.000 1.234 298 M CA -0.598 54.486 55.300 -0.360 0.000 0.853 298 M CB 2.138 34.432 32.600 -0.511 0.000 1.748 298 M HN 0.456 nan 8.290 nan 0.000 0.469 299 G N 1.004 109.416 108.800 -0.647 0.000 2.687 299 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.303 299 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.303 299 G C 0.736 175.409 174.900 -0.378 0.000 1.209 299 G CA 1.272 45.753 45.100 -1.033 0.000 0.968 299 G HN 0.888 nan 8.290 nan 0.000 0.549 300 T N -0.973 113.514 114.554 -0.112 0.000 2.985 300 T HA 0.254 4.604 4.350 -0.000 0.000 0.266 300 T C 1.845 176.548 174.700 0.004 0.000 1.076 300 T CA 2.237 64.387 62.100 0.083 0.000 1.135 300 T CB -0.164 68.783 68.868 0.132 0.000 0.890 300 T HN 2.207 nan 8.240 nan 0.000 0.480 301 V N -0.687 119.190 119.914 -0.061 0.000 3.191 301 V HA -0.177 3.943 4.120 -0.000 0.000 0.181 301 V C 0.683 176.757 176.094 -0.033 0.000 0.444 301 V CA 0.668 62.933 62.300 -0.058 0.000 1.114 301 V CB -2.955 28.834 31.823 -0.057 0.000 1.275 301 V HN 0.548 nan 8.190 nan 0.000 1.153 302 V N 0.419 120.317 119.914 -0.026 0.000 2.607 302 V HA 0.533 4.653 4.120 -0.000 0.000 0.289 302 V C 0.626 176.660 176.094 -0.100 0.000 1.053 302 V CA -0.028 62.241 62.300 -0.052 0.000 0.996 302 V CB 1.745 33.533 31.823 -0.058 0.000 0.995 302 V HN 0.531 nan 8.190 nan 0.000 0.476 303 R N 3.383 123.802 120.500 -0.135 0.000 2.545 303 R HA 0.603 4.943 4.340 -0.000 0.000 0.289 303 R C -0.566 175.631 176.300 -0.172 0.000 1.327 303 R CA -0.363 55.661 56.100 -0.127 0.000 1.040 303 R CB 1.131 31.381 30.300 -0.084 0.000 1.176 303 R HN 0.823 nan 8.270 nan 0.000 0.518 304 A N 2.534 125.236 122.820 -0.196 0.000 2.362 304 A HA 0.512 4.832 4.320 -0.000 0.000 0.276 304 A C -0.301 177.210 177.584 -0.123 0.000 1.153 304 A CA -0.237 51.675 52.037 -0.209 0.000 0.813 304 A CB 0.590 19.433 19.000 -0.261 0.000 1.081 304 A HN 0.750 nan 8.150 nan 0.000 0.507 305 S N 0.766 116.401 115.700 -0.108 0.000 2.627 305 S HA 0.837 5.307 4.470 -0.000 0.000 0.283 305 S C -0.467 174.079 174.600 -0.090 0.000 1.127 305 S CA -0.110 58.047 58.200 -0.073 0.000 0.863 305 S CB 1.343 64.517 63.200 -0.043 0.000 1.121 305 S HN 1.939 nan 8.310 nan 0.000 0.479 306 V N -1.703 118.168 119.914 -0.072 0.000 3.007 306 V HA 0.604 4.724 4.120 -0.000 0.000 0.311 306 V C -1.146 174.965 176.094 0.030 0.000 1.120 306 V CA -0.967 61.279 62.300 -0.091 0.000 0.980 306 V CB 1.254 32.980 31.823 -0.161 0.000 1.033 306 V HN 1.077 nan 8.190 nan 0.000 0.429 307 H N 3.381 122.408 119.070 -0.072 0.000 2.846 307 H HA 0.495 5.051 4.556 -0.000 0.000 0.278 307 H C -0.634 174.682 175.328 -0.021 0.000 1.117 307 H CA -0.475 55.543 56.048 -0.051 0.000 1.406 307 H CB 1.305 31.011 29.762 -0.093 0.000 1.445 307 H HN 0.491 nan 8.280 nan 0.000 0.469 308 L N 4.894 126.200 121.223 0.138 0.000 2.294 308 L HA 0.303 4.643 4.340 -0.000 0.000 0.283 308 L C -0.057 176.915 176.870 0.169 0.000 1.015 308 L CA -0.757 54.149 54.840 0.109 0.000 0.831 308 L CB 0.882 42.977 42.059 0.061 0.000 1.217 308 L HN 0.562 nan 8.230 nan 0.000 0.420 309 R N 5.362 125.945 120.500 0.137 0.000 2.248 309 R HA 0.375 4.715 4.340 -0.000 0.000 0.328 309 R C -0.990 175.408 176.300 0.164 0.000 1.067 309 R CA -0.158 56.016 56.100 0.123 0.000 0.924 309 R CB 0.443 30.759 30.300 0.027 0.000 1.013 309 R HN 0.703 nan 8.270 nan 0.000 0.454 310 L N 5.448 126.776 121.223 0.175 0.000 2.960 310 L HA 0.323 4.663 4.340 -0.000 0.000 0.274 310 L C 1.223 178.138 176.870 0.076 0.000 1.327 310 L CA -0.355 54.556 54.840 0.119 0.000 0.860 310 L CB 1.110 43.146 42.059 -0.039 0.000 1.239 310 L HN 0.910 nan 8.230 nan 0.000 0.551 311 A N 0.162 123.035 122.820 0.087 0.000 2.009 311 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 311 A C 1.669 179.090 177.584 -0.272 0.000 1.175 311 A CA 2.141 54.123 52.037 -0.091 0.000 0.651 311 A CB -0.371 18.546 19.000 -0.140 0.000 0.815 311 A HN 0.522 nan 8.150 nan 0.000 0.459 312 F N -2.209 117.721 119.950 -0.034 0.000 2.602 312 F HA 0.277 4.804 4.527 -0.000 0.000 0.284 312 F C 1.872 177.606 175.800 -0.109 0.000 1.111 312 F CA 0.226 58.199 58.000 -0.045 0.000 1.405 312 F CB -0.198 38.791 39.000 -0.017 0.000 1.121 312 F HN 0.111 nan 8.300 nan 0.000 0.603 313 L N 0.782 121.981 121.223 -0.041 0.000 2.056 313 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 313 L C 2.459 178.978 176.870 -0.584 0.000 1.078 313 L CA 1.545 56.198 54.840 -0.311 0.000 0.749 313 L CB -0.419 41.370 42.059 -0.450 0.000 0.901 313 L HN 0.239 nan 8.230 nan 0.000 0.433 314 E N -0.480 119.356 120.200 -0.606 0.000 2.219 314 E HA -0.303 4.047 4.350 -0.000 0.000 0.198 314 E C 1.753 178.286 176.600 -0.111 0.000 0.998 314 E CA 1.267 57.397 56.400 -0.449 0.000 0.818 314 E CB -0.164 29.550 29.700 0.023 0.000 0.741 314 E HN 0.257 nan 8.360 nan 0.000 0.477 315 K N 0.447 120.798 120.400 -0.081 0.000 2.288 315 K HA 0.019 4.339 4.320 -0.000 0.000 0.201 315 K C 0.745 177.358 176.600 0.023 0.000 1.048 315 K CA 0.554 56.834 56.287 -0.012 0.000 0.956 315 K CB -0.305 32.182 32.500 -0.021 0.000 0.746 315 K HN 0.310 nan 8.250 nan 0.000 0.461 316 H N 1.587 120.617 119.070 -0.067 0.000 2.722 316 H HA 0.026 4.582 4.556 -0.000 0.000 0.328 316 H C -1.686 173.664 175.328 0.036 0.000 1.067 316 H CA -1.496 54.540 56.048 -0.020 0.000 1.447 316 H CB 1.311 31.048 29.762 -0.042 0.000 1.469 316 H HN -0.062 nan 8.280 nan 0.000 0.544 317 P HA -0.114 nan 4.420 nan 0.000 0.221 317 P C 0.366 177.696 177.300 0.049 0.000 1.145 317 P CA 1.141 64.164 63.100 -0.127 0.000 0.795 317 P CB 0.254 31.812 31.700 -0.237 0.000 0.775 318 R N -1.845 118.811 120.500 0.260 0.000 2.694 318 R HA 0.173 4.513 4.340 -0.000 0.000 0.334 318 R C 1.330 177.813 176.300 0.305 0.000 1.143 318 R CA -0.504 55.768 56.100 0.287 0.000 1.073 318 R CB -0.399 30.088 30.300 0.313 0.000 1.366 318 R HN 0.069 nan 8.270 nan 0.000 0.577 319 F N 2.660 122.665 119.950 0.093 0.000 2.009 319 F HA -0.163 4.364 4.527 -0.000 0.000 0.293 319 F C 1.626 177.387 175.800 -0.065 0.000 1.156 319 F CA 1.510 59.500 58.000 -0.016 0.000 1.168 319 F CB -0.281 38.686 39.000 -0.055 0.000 0.981 319 F HN 0.035 nan 8.300 nan 0.000 0.475 320 D N 0.218 120.540 120.400 -0.131 0.000 2.228 320 D HA -0.225 4.415 4.640 -0.000 0.000 0.203 320 D C 2.110 178.328 176.300 -0.137 0.000 0.988 320 D CA 1.301 55.140 54.000 -0.269 0.000 0.864 320 D CB -0.512 40.169 40.800 -0.199 0.000 0.928 320 D HN 0.577 nan 8.370 nan 0.000 0.469 321 E N 0.481 120.659 120.200 -0.036 0.000 2.015 321 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 321 E C 2.134 178.719 176.600 -0.025 0.000 0.991 321 E CA 0.491 56.879 56.400 -0.020 0.000 0.802 321 E CB -0.103 29.611 29.700 0.024 0.000 0.759 321 E HN 0.118 nan 8.360 nan 0.000 0.447 322 M N 0.484 120.091 119.600 0.011 0.000 2.267 322 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 322 M C 2.070 178.352 176.300 -0.031 0.000 1.063 322 M CA 1.137 56.442 55.300 0.009 0.000 1.090 322 M CB 0.063 32.692 32.600 0.047 0.000 1.392 322 M HN 0.220 nan 8.290 nan 0.000 0.422 323 L N -1.447 119.722 121.223 -0.090 0.000 2.179 323 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 323 L C 2.523 179.307 176.870 -0.144 0.000 1.096 323 L CA 0.904 55.656 54.840 -0.147 0.000 0.779 323 L CB -0.948 40.930 42.059 -0.302 0.000 0.922 323 L HN 0.372 nan 8.230 nan 0.000 0.443 324 G N 0.408 109.117 108.800 -0.152 0.000 2.433 324 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 324 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 324 G C 1.636 176.483 174.900 -0.088 0.000 1.186 324 G CA 0.607 45.612 45.100 -0.157 0.000 0.779 324 G HN 0.277 nan 8.290 nan 0.000 0.543 325 K N 0.032 120.404 120.400 -0.047 0.000 2.063 325 K HA 0.072 4.392 4.320 -0.000 0.000 0.208 325 K C 2.369 178.970 176.600 0.002 0.000 1.048 325 K CA 0.707 56.989 56.287 -0.008 0.000 0.928 325 K CB -0.328 32.170 32.500 -0.002 0.000 0.713 325 K HN 0.232 nan 8.250 nan 0.000 0.442 326 L N 0.854 122.069 121.223 -0.013 0.000 2.549 326 L HA -0.051 4.289 4.340 -0.000 0.000 0.230 326 L C -0.059 176.818 176.870 0.011 0.000 1.162 326 L CA 0.267 55.107 54.840 -0.000 0.000 0.834 326 L CB -0.307 41.745 42.059 -0.011 0.000 0.947 326 L HN 0.233 nan 8.230 nan 0.000 0.452 327 R N 0.219 120.719 120.500 -0.000 0.000 3.336 327 R HA -0.149 4.191 4.340 -0.000 0.000 0.260 327 R C -0.746 175.594 176.300 0.066 0.000 1.032 327 R CA 0.669 56.786 56.100 0.028 0.000 0.693 327 R CB -2.612 27.727 30.300 0.066 0.000 1.134 327 R HN 0.335 nan 8.270 nan 0.000 0.433 328 L N -0.513 120.716 121.223 0.010 0.000 2.334 328 L HA 0.665 5.005 4.340 -0.000 0.000 0.276 328 L C 1.258 178.143 176.870 0.026 0.000 1.014 328 L CA -0.707 54.152 54.840 0.032 0.000 0.815 328 L CB 2.099 44.146 42.059 -0.020 0.000 1.268 328 L HN 0.230 nan 8.230 nan 0.000 0.428 329 G N 1.131 110.015 108.800 0.141 0.000 2.400 329 G HA2 0.429 4.389 3.960 -0.000 0.000 0.301 329 G HA3 0.429 4.389 3.960 -0.000 0.000 0.301 329 G C -1.070 173.864 174.900 0.057 0.000 1.154 329 G CA -0.395 44.819 45.100 0.191 0.000 0.852 329 G HN 0.539 nan 8.290 nan 0.000 0.511 330 K N 1.127 121.539 120.400 0.019 0.000 2.274 330 K HA 0.573 4.893 4.320 -0.000 0.000 0.262 330 K C -0.144 176.529 176.600 0.122 0.000 0.961 330 K CA -0.622 55.636 56.287 -0.049 0.000 0.833 330 K CB 1.009 33.351 32.500 -0.264 0.000 1.102 330 K HN 0.580 nan 8.250 nan 0.000 0.436 331 R N 1.400 121.997 120.500 0.162 0.000 2.817 331 R HA 0.425 4.765 4.340 -0.000 0.000 0.268 331 R C -0.422 176.053 176.300 0.292 0.000 1.027 331 R CA -1.161 55.111 56.100 0.287 0.000 0.928 331 R CB 1.696 32.103 30.300 0.179 0.000 1.228 331 R HN 0.730 nan 8.270 nan 0.000 0.469 332 G N -0.603 108.344 108.800 0.245 0.000 2.502 332 G HA2 0.223 4.183 3.960 -0.000 0.000 0.305 332 G HA3 0.223 4.183 3.960 -0.000 0.000 0.305 332 G C 0.573 175.461 174.900 -0.019 0.000 1.190 332 G CA -0.370 44.809 45.100 0.133 0.000 0.933 332 G HN 0.471 nan 8.290 nan 0.000 0.503 333 T N 0.655 115.135 114.554 -0.125 0.000 2.720 333 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 333 T C 2.195 176.859 174.700 -0.060 0.000 1.037 333 T CA 1.638 63.573 62.100 -0.274 0.000 1.144 333 T CB -0.269 68.444 68.868 -0.259 0.000 0.864 333 T HN 0.616 nan 8.240 nan 0.000 0.444 334 G N 0.378 109.185 108.800 0.011 0.000 3.262 334 G HA2 0.475 4.435 3.960 -0.000 0.000 0.228 334 G HA3 0.475 4.435 3.960 -0.000 0.000 0.228 334 G C 0.646 175.574 174.900 0.047 0.000 1.197 334 G CA 0.137 45.281 45.100 0.073 0.000 0.819 334 G HN 0.831 nan 8.290 nan 0.000 0.531 335 G N -0.242 108.586 108.800 0.047 0.000 2.631 335 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.504 335 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.504 335 G C 0.494 175.370 174.900 -0.040 0.000 1.306 335 G CA 0.266 45.398 45.100 0.054 0.000 0.897 335 G HN 0.256 nan 8.290 nan 0.000 0.520 336 E N -0.276 119.921 120.200 -0.005 0.000 2.149 336 E HA -0.280 4.070 4.350 -0.000 0.000 0.215 336 E C 2.217 178.644 176.600 -0.289 0.000 1.055 336 E CA 2.595 58.972 56.400 -0.038 0.000 0.870 336 E CB -0.298 29.413 29.700 0.019 0.000 0.764 336 E HN 1.174 nan 8.360 nan 0.000 0.463 337 S N -0.239 115.188 115.700 -0.456 0.000 2.596 337 S HA 0.223 4.693 4.470 -0.000 0.000 0.248 337 S C -0.228 173.493 174.600 -1.465 0.000 1.162 337 S CA -0.116 57.419 58.200 -1.108 0.000 1.185 337 S CB 0.260 63.184 63.200 -0.461 0.000 0.833 337 S HN 0.282 nan 8.310 nan 0.000 0.472 338 S N 0.214 115.282 115.700 -1.054 0.000 2.638 338 S HA 0.792 5.262 4.470 -0.000 0.000 0.274 338 S C -0.780 173.679 174.600 -0.235 0.000 1.157 338 S CA -1.011 56.867 58.200 -0.536 0.000 0.826 338 S CB 0.879 63.940 63.200 -0.231 0.000 1.139 338 S HN 0.320 nan 8.310 nan 0.000 0.474 339 L N 0.782 121.977 121.223 -0.047 0.000 2.347 339 L HA 0.817 5.157 4.340 -0.000 0.000 0.268 339 L C 0.607 177.503 176.870 0.043 0.000 1.019 339 L CA -1.246 53.614 54.840 0.033 0.000 0.806 339 L CB 1.018 43.087 42.059 0.018 0.000 1.339 339 L HN 0.971 nan 8.230 nan 0.000 0.463 340 A N 0.400 123.241 122.820 0.034 0.000 2.454 340 A HA 0.457 4.777 4.320 -0.000 0.000 0.260 340 A C -0.000 177.474 177.584 -0.183 0.000 1.106 340 A CA -0.136 51.734 52.037 -0.278 0.000 0.780 340 A CB -0.401 18.106 19.000 -0.822 0.000 1.044 340 A HN 0.626 nan 8.150 nan 0.000 0.498 341 T N 0.248 114.696 114.554 -0.175 0.000 2.797 341 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 341 T C -0.304 174.328 174.700 -0.114 0.000 0.991 341 T CA -0.134 61.897 62.100 -0.114 0.000 0.979 341 T CB 1.146 69.966 68.868 -0.081 0.000 0.943 341 T HN 0.803 nan 8.240 nan 0.000 0.444 342 D N 2.506 122.857 120.400 -0.082 0.000 2.927 342 D HA -0.218 4.422 4.640 -0.000 0.000 0.236 342 D C 0.564 176.825 176.300 -0.066 0.000 1.163 342 D CA 1.206 55.167 54.000 -0.065 0.000 0.801 342 D CB -1.628 39.142 40.800 -0.050 0.000 0.975 342 D HN 0.903 nan 8.370 nan 0.000 0.413 343 S N -0.579 115.080 115.700 -0.067 0.000 3.350 343 S HA -0.255 4.215 4.470 -0.000 0.000 0.341 343 S C 0.432 175.052 174.600 0.033 0.000 1.176 343 S CA 1.370 59.569 58.200 -0.001 0.000 0.972 343 S CB -1.174 62.037 63.200 0.018 0.000 0.953 343 S HN 0.627 nan 8.310 nan 0.000 0.565 344 T N 1.606 116.086 114.554 -0.123 0.000 2.791 344 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 344 T C -0.542 174.034 174.700 -0.207 0.000 0.999 344 T CA -0.298 61.760 62.100 -0.070 0.000 0.952 344 T CB 0.490 69.301 68.868 -0.095 0.000 0.938 344 T HN 0.189 nan 8.240 nan 0.000 0.444 345 Y N 1.278 121.566 120.300 -0.020 0.000 2.457 345 Y HA 0.391 4.941 4.550 -0.000 0.000 0.333 345 Y C 0.572 176.464 175.900 -0.013 0.000 1.119 345 Y CA -1.516 56.570 58.100 -0.023 0.000 1.143 345 Y CB 0.926 39.388 38.460 0.003 0.000 1.230 345 Y HN 0.486 nan 8.280 nan 0.000 0.469 346 D N 3.205 123.696 120.400 0.152 0.000 2.365 346 D HA 0.162 4.802 4.640 -0.000 0.000 0.237 346 D C -0.951 175.433 176.300 0.139 0.000 1.190 346 D CA 0.067 54.182 54.000 0.192 0.000 0.867 346 D CB 0.361 41.271 40.800 0.182 0.000 1.050 346 D HN 0.310 nan 8.370 nan 0.000 0.491 347 I N 3.341 123.970 120.570 0.100 0.000 2.378 347 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 347 I C 0.572 176.698 176.117 0.015 0.000 0.992 347 I CA -0.494 60.828 61.300 0.036 0.000 1.154 347 I CB 1.074 39.077 38.000 0.005 0.000 1.315 347 I HN 0.386 nan 8.210 nan 0.000 0.448 348 S N 5.529 121.244 115.700 0.024 0.000 2.794 348 S HA 0.520 4.990 4.470 -0.000 0.000 0.299 348 S C -0.720 173.900 174.600 0.033 0.000 1.179 348 S CA -1.075 57.133 58.200 0.012 0.000 0.838 348 S CB 2.083 65.294 63.200 0.018 0.000 1.206 348 S HN 0.645 nan 8.310 nan 0.000 0.523 349 N N 0.590 119.298 118.700 0.014 0.000 2.488 349 N HA 0.014 4.754 4.740 -0.000 0.000 0.274 349 N C 0.453 176.019 175.510 0.092 0.000 1.111 349 N CA -0.700 52.376 53.050 0.043 0.000 0.974 349 N CB 1.061 39.545 38.487 -0.005 0.000 1.089 349 N HN 0.922 nan 8.380 nan 0.000 0.465 350 W N 2.994 124.257 121.300 -0.061 0.000 2.418 350 W HA 0.030 4.690 4.660 -0.000 0.000 0.319 350 W C 0.070 176.539 176.519 -0.084 0.000 1.183 350 W CA 0.877 58.175 57.345 -0.079 0.000 1.327 350 W CB -0.008 29.391 29.460 -0.103 0.000 1.163 350 W HN 0.588 nan 8.180 nan 0.000 0.479 351 A N 1.413 124.185 122.820 -0.080 0.000 2.354 351 A HA 0.298 4.618 4.320 -0.000 0.000 0.269 351 A C 0.850 178.446 177.584 0.019 0.000 1.109 351 A CA -0.227 51.751 52.037 -0.099 0.000 0.800 351 A CB 0.642 19.686 19.000 0.073 0.000 1.045 351 A HN 0.452 nan 8.150 nan 0.000 0.489 352 R N 1.617 122.204 120.500 0.144 0.000 2.257 352 R HA 0.273 4.613 4.340 -0.000 0.000 0.195 352 R C 0.267 176.504 176.300 -0.105 0.000 0.921 352 R CA -0.291 55.813 56.100 0.008 0.000 1.069 352 R CB 0.079 30.360 30.300 -0.032 0.000 1.115 352 R HN 0.607 nan 8.270 nan 0.000 0.571 353 L N 1.084 122.071 121.223 -0.392 0.000 2.375 353 L HA 0.268 4.608 4.340 -0.000 0.000 0.271 353 L C 0.678 177.428 176.870 -0.199 0.000 1.107 353 L CA 0.884 55.335 54.840 -0.650 0.000 0.806 353 L CB 1.365 42.538 42.059 -1.478 0.000 1.146 353 L HN 0.618 nan 8.230 nan 0.000 0.447 354 G N 3.304 112.126 108.800 0.038 0.000 2.234 354 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 354 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 354 G C 0.190 175.202 174.900 0.185 0.000 0.997 354 G CA 0.038 45.297 45.100 0.265 0.000 0.623 354 G HN 0.555 nan 8.290 nan 0.000 0.514 355 K N 0.345 120.830 120.400 0.142 0.000 2.444 355 K HA 0.673 4.993 4.320 -0.000 0.000 0.252 355 K C 0.430 177.066 176.600 0.059 0.000 0.993 355 K CA -0.107 56.224 56.287 0.074 0.000 0.847 355 K CB 1.921 34.469 32.500 0.079 0.000 1.340 355 K HN 0.366 nan 8.250 nan 0.000 0.446 356 S N 0.069 115.782 115.700 0.022 0.000 2.645 356 S HA 0.126 4.596 4.470 -0.000 0.000 0.266 356 S C 0.729 175.385 174.600 0.093 0.000 1.258 356 S CA -0.366 57.864 58.200 0.049 0.000 0.990 356 S CB 1.002 64.226 63.200 0.040 0.000 0.967 356 S HN 0.585 nan 8.310 nan 0.000 0.556 357 E N 0.707 120.992 120.200 0.141 0.000 2.058 357 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 357 E C 2.150 178.797 176.600 0.079 0.000 0.997 357 E CA 1.195 57.678 56.400 0.138 0.000 0.801 357 E CB -0.208 29.660 29.700 0.281 0.000 0.746 357 E HN 0.617 nan 8.360 nan 0.000 0.450 358 R N 0.879 121.506 120.500 0.212 0.000 2.096 358 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 358 R C 1.925 178.262 176.300 0.062 0.000 1.127 358 R CA 1.472 57.705 56.100 0.221 0.000 0.968 358 R CB -0.051 30.434 30.300 0.309 0.000 0.861 358 R HN 0.270 nan 8.270 nan 0.000 0.440 359 E N 0.142 120.378 120.200 0.060 0.000 2.110 359 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 359 E C 2.014 178.621 176.600 0.011 0.000 0.988 359 E CA 1.362 57.785 56.400 0.039 0.000 0.804 359 E CB -0.030 29.698 29.700 0.045 0.000 0.745 359 E HN 0.339 nan 8.360 nan 0.000 0.458 360 L N -0.031 121.186 121.223 -0.010 0.000 2.179 360 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 360 L C 2.323 179.144 176.870 -0.083 0.000 1.096 360 L CA 0.340 55.163 54.840 -0.030 0.000 0.779 360 L CB -0.259 41.782 42.059 -0.029 0.000 0.922 360 L HN -0.028 nan 8.230 nan 0.000 0.443 361 V N -0.153 119.658 119.914 -0.172 0.000 2.594 361 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 361 V C 2.528 178.557 176.094 -0.109 0.000 1.069 361 V CA 1.698 63.846 62.300 -0.253 0.000 1.082 361 V CB -0.339 31.108 31.823 -0.628 0.000 0.680 361 V HN 0.447 nan 8.190 nan 0.000 0.469 362 Q N -0.282 119.488 119.800 -0.050 0.000 2.187 362 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 362 Q C 2.050 178.061 176.000 0.018 0.000 0.957 362 Q CA 1.328 57.135 55.803 0.006 0.000 0.857 362 Q CB -0.190 28.563 28.738 0.025 0.000 0.929 362 Q HN 0.442 nan 8.270 nan 0.000 0.453 363 V N 0.568 120.487 119.914 0.009 0.000 2.392 363 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 363 V C 2.207 178.313 176.094 0.020 0.000 1.059 363 V CA 1.632 63.944 62.300 0.020 0.000 1.051 363 V CB -0.541 31.296 31.823 0.023 0.000 0.658 363 V HN 0.461 nan 8.190 nan 0.000 0.455 364 L N -0.527 120.699 121.223 0.005 0.000 2.027 364 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 364 L C 2.453 179.360 176.870 0.062 0.000 1.074 364 L CA 1.573 56.418 54.840 0.009 0.000 0.745 364 L CB -0.160 41.884 42.059 -0.026 0.000 0.898 364 L HN 0.203 nan 8.230 nan 0.000 0.433 365 V N 0.086 120.062 119.914 0.104 0.000 2.295 365 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 365 V C 2.212 178.405 176.094 0.165 0.000 1.049 365 V CA 2.032 64.460 62.300 0.213 0.000 1.024 365 V CB -0.576 31.324 31.823 0.128 0.000 0.648 365 V HN 0.483 nan 8.190 nan 0.000 0.447 366 D N 0.613 121.065 120.400 0.087 0.000 2.097 366 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 366 D C 2.213 178.545 176.300 0.054 0.000 0.989 366 D CA 1.752 55.789 54.000 0.062 0.000 0.827 366 D CB -0.714 40.110 40.800 0.040 0.000 0.966 366 D HN 0.471 nan 8.370 nan 0.000 0.456 367 G N 0.985 109.810 108.800 0.041 0.000 2.476 367 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 367 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 367 G C 1.851 176.757 174.900 0.010 0.000 1.164 367 G CA 0.941 46.052 45.100 0.019 0.000 0.768 367 G HN 0.263 nan 8.290 nan 0.000 0.560 368 V N 1.310 121.231 119.914 0.012 0.000 2.667 368 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 368 V C 2.546 178.642 176.094 0.002 0.000 1.065 368 V CA 1.542 63.808 62.300 -0.056 0.000 1.083 368 V CB -0.383 31.277 31.823 -0.273 0.000 0.692 368 V HN 0.318 nan 8.190 nan 0.000 0.468 369 N N 0.294 119.050 118.700 0.094 0.000 2.142 369 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 369 N C 1.691 177.197 175.510 -0.006 0.000 1.023 369 N CA 1.225 54.319 53.050 0.073 0.000 0.852 369 N CB -0.393 38.142 38.487 0.080 0.000 0.998 369 N HN 0.396 nan 8.380 nan 0.000 0.424 370 L N 1.290 122.510 121.223 -0.006 0.000 2.093 370 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 370 L C 1.988 178.830 176.870 -0.047 0.000 1.085 370 L CA 1.156 55.980 54.840 -0.027 0.000 0.755 370 L CB -0.604 41.447 42.059 -0.014 0.000 0.904 370 L HN 0.083 nan 8.230 nan 0.000 0.435 371 L N -0.999 120.200 121.223 -0.040 0.000 2.046 371 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 371 L C 2.546 179.364 176.870 -0.086 0.000 1.077 371 L CA 1.614 56.427 54.840 -0.045 0.000 0.747 371 L CB -0.532 41.517 42.059 -0.017 0.000 0.896 371 L HN 0.279 nan 8.230 nan 0.000 0.432 372 I N -0.127 120.368 120.570 -0.126 0.000 2.163 372 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 372 I C 2.845 178.823 176.117 -0.231 0.000 1.081 372 I CA 1.147 62.294 61.300 -0.255 0.000 1.353 372 I CB -0.456 37.323 38.000 -0.369 0.000 1.054 372 I HN 0.197 nan 8.210 nan 0.000 0.407 373 A N 0.040 122.765 122.820 -0.159 0.000 1.948 373 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 373 A C 2.428 179.944 177.584 -0.115 0.000 1.177 373 A CA 2.192 54.154 52.037 -0.125 0.000 0.636 373 A CB -1.327 17.623 19.000 -0.084 0.000 0.815 373 A HN 0.582 nan 8.150 nan 0.000 0.449 374 C N -1.282 117.952 119.300 -0.110 0.000 2.446 374 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 374 C C 2.416 177.342 174.990 -0.107 0.000 1.275 374 C CA 1.113 60.062 59.018 -0.116 0.000 1.727 374 C CB -1.344 26.317 27.740 -0.131 0.000 2.010 374 C HN 0.761 nan 8.230 nan 0.000 0.486 375 D N 0.419 120.766 120.400 -0.088 0.000 2.117 375 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 375 D C 2.210 178.461 176.300 -0.081 0.000 0.987 375 D CA 1.187 55.175 54.000 -0.020 0.000 0.829 375 D CB -0.028 40.825 40.800 0.087 0.000 0.961 375 D HN 0.413 nan 8.370 nan 0.000 0.460 376 K N -0.011 120.324 120.400 -0.108 0.000 2.097 376 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 376 K C 2.053 178.569 176.600 -0.141 0.000 1.049 376 K CA 0.822 57.036 56.287 -0.123 0.000 0.933 376 K CB 0.103 32.533 32.500 -0.117 0.000 0.717 376 K HN 0.065 nan 8.250 nan 0.000 0.442 377 K N 0.928 121.258 120.400 -0.117 0.000 2.057 377 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 377 K C 2.194 178.734 176.600 -0.101 0.000 1.050 377 K CA 1.030 57.259 56.287 -0.097 0.000 0.935 377 K CB -0.297 32.154 32.500 -0.082 0.000 0.715 377 K HN 0.165 nan 8.250 nan 0.000 0.439 378 L N 1.071 122.233 121.223 -0.100 0.000 1.994 378 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 378 L C 2.485 179.257 176.870 -0.162 0.000 1.071 378 L CA 1.316 56.126 54.840 -0.050 0.000 0.745 378 L CB -0.499 41.596 42.059 0.060 0.000 0.892 378 L HN 0.254 nan 8.230 nan 0.000 0.431 379 E N 0.199 120.092 120.200 -0.512 0.000 2.086 379 E HA -0.302 4.048 4.350 -0.000 0.000 0.205 379 E C 1.920 178.327 176.600 -0.321 0.000 1.027 379 E CA 1.539 57.436 56.400 -0.838 0.000 0.830 379 E CB -0.194 28.975 29.700 -0.885 0.000 0.751 379 E HN 0.512 nan 8.360 nan 0.000 0.456 380 A N -0.011 122.685 122.820 -0.205 0.000 2.255 380 A HA 0.155 4.475 4.320 -0.000 0.000 0.206 380 A C 1.526 179.073 177.584 -0.060 0.000 1.193 380 A CA 0.931 52.903 52.037 -0.108 0.000 0.794 380 A CB -0.642 18.306 19.000 -0.086 0.000 0.794 380 A HN 0.406 nan 8.150 nan 0.000 0.481 381 G N -1.284 107.488 108.800 -0.047 0.000 2.179 381 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 381 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 381 G C 0.125 175.024 174.900 -0.002 0.000 1.010 381 G CA 0.756 45.855 45.100 -0.003 0.000 0.736 381 G HN 0.709 nan 8.290 nan 0.000 0.513 382 Q N -0.260 119.531 119.800 -0.016 0.000 2.194 382 Q HA 0.691 5.031 4.340 -0.000 0.000 0.245 382 Q C 0.701 176.700 176.000 -0.003 0.000 0.993 382 Q CA -0.045 55.750 55.803 -0.014 0.000 0.930 382 Q CB 1.024 29.744 28.738 -0.030 0.000 1.238 382 Q HN 0.536 nan 8.270 nan 0.000 0.486 383 S N 0.186 115.885 115.700 -0.001 0.000 2.654 383 S HA 0.492 4.962 4.470 -0.000 0.000 0.283 383 S C 0.401 174.986 174.600 -0.024 0.000 1.180 383 S CA -0.743 57.461 58.200 0.008 0.000 1.021 383 S CB 0.806 64.021 63.200 0.024 0.000 1.018 383 S HN 0.701 nan 8.310 nan 0.000 0.532 384 I N -2.614 117.928 120.570 -0.047 0.000 4.102 384 I HA 0.345 4.515 4.170 -0.000 0.000 0.325 384 I C 0.965 177.036 176.117 -0.077 0.000 1.471 384 I CA -0.225 61.017 61.300 -0.097 0.000 1.133 384 I CB 0.285 38.168 38.000 -0.196 0.000 1.184 384 I HN 0.617 nan 8.210 nan 0.000 0.451 385 D N 3.266 123.658 120.400 -0.014 0.000 2.149 385 D HA -0.260 4.380 4.640 -0.000 0.000 0.198 385 D C 1.468 177.770 176.300 0.003 0.000 0.990 385 D CA 2.220 56.233 54.000 0.021 0.000 0.839 385 D CB 0.101 40.931 40.800 0.050 0.000 0.948 385 D HN 0.664 nan 8.370 nan 0.000 0.460 386 D N 0.076 120.473 120.400 -0.006 0.000 2.178 386 D HA -0.177 4.463 4.640 -0.000 0.000 0.202 386 D C 2.207 178.498 176.300 -0.015 0.000 0.974 386 D CA 0.591 54.587 54.000 -0.007 0.000 0.841 386 D CB -0.696 40.099 40.800 -0.008 0.000 0.953 386 D HN 0.388 nan 8.370 nan 0.000 0.478 387 M N 0.297 119.879 119.600 -0.030 0.000 2.419 387 M HA 0.108 4.588 4.480 -0.000 0.000 0.264 387 M C 1.084 177.365 176.300 -0.031 0.000 1.082 387 M CA 0.379 55.658 55.300 -0.035 0.000 1.119 387 M CB 0.126 32.693 32.600 -0.054 0.000 1.398 387 M HN -0.130 nan 8.290 nan 0.000 0.453 388 I N 2.657 123.209 120.570 -0.031 0.000 2.598 388 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 388 I C -1.910 174.206 176.117 -0.003 0.000 1.140 388 I CA -1.823 59.467 61.300 -0.017 0.000 1.420 388 I CB 0.008 38.005 38.000 -0.004 0.000 1.387 388 I HN -0.185 nan 8.210 nan 0.000 0.553 389 P HA -0.053 nan 4.420 nan 0.000 0.261 389 P C -0.403 176.902 177.300 0.007 0.000 1.165 389 P CA 0.179 63.282 63.100 0.004 0.000 0.759 389 P CB 0.381 32.084 31.700 0.006 0.000 0.772 390 K N 0.000 120.404 120.400 0.007 0.000 2.780 390 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 390 K CA 0.000 56.292 56.287 0.008 0.000 0.838 390 K CB 0.000 32.505 32.500 0.008 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543