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 2hui_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEYKVTPPAV LREPLVTPNK LLMGPGPSNA PQRVLDAMSR PILGHLHPET DATA SEQUENCE LKIMDDIKEG VRYLFQTNNI ATFCLSASGH GGMEATLCNL LEDGDVILIG DATA SEQUENCE HTGHWGDRSA DMATRYGADV RVVKSKVGQS LSLDEIRDAL LIHKPSVLFL DATA SEQUENCE TQGDSSTGVL QGLEGVGALC HQHNCLLIVD TVASLGGAPM FMDRWEIDAM DATA SEQUENCE YTGSQXVLGA PPGITPVSFS HRAVERYKRR NTKVKVYYWD MSLVGDYWGC DATA SEQUENCE FGRPRIYHHT ISSTLLYGLR EAIAMACEEG LPALIARHED CAKRLYRGLQ DATA SEQUENCE DAGFELYADP KDRLSTVTTI KVPQGVDWLK AAQYAMKTYL VEISGGLGPT DATA SEQUENCE AGQVFRIGLM GQNATTERVD RVLQVFQEAV AAVKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N -0.012 120.171 120.200 -0.027 0.000 2.422 2 E HA 0.189 4.540 4.350 0.001 0.000 0.260 2 E C -1.224 175.342 176.600 -0.056 0.000 1.108 2 E CA 0.754 57.178 56.400 0.040 0.000 0.943 2 E CB 0.393 30.114 29.700 0.036 0.000 0.961 2 E HN 0.221 nan 8.360 nan 0.000 0.443 3 Y N 1.931 122.231 120.300 0.000 0.000 2.491 3 Y HA 0.136 4.686 4.550 0.001 0.000 0.334 3 Y C 1.144 177.044 175.900 0.000 0.000 0.969 3 Y CA -0.497 57.603 58.100 0.000 0.000 1.241 3 Y CB 0.904 39.364 38.460 0.001 0.000 1.105 3 Y HN 0.501 nan 8.280 nan 0.000 0.503 4 K N 0.216 120.658 120.400 0.069 0.000 2.147 4 K HA -0.023 4.298 4.320 0.001 0.000 0.205 4 K C -0.183 176.452 176.600 0.060 0.000 1.049 4 K CA 1.072 57.388 56.287 0.048 0.000 0.936 4 K CB -0.022 32.486 32.500 0.013 0.000 0.722 4 K HN 0.306 nan 8.250 nan 0.000 0.446 5 V N 2.809 122.770 119.914 0.079 0.000 2.439 5 V HA 0.178 4.299 4.120 0.001 0.000 0.282 5 V C 0.159 176.301 176.094 0.080 0.000 1.039 5 V CA -0.675 61.665 62.300 0.066 0.000 0.913 5 V CB 1.244 33.100 31.823 0.056 0.000 0.983 5 V HN 0.481 nan 8.190 nan 0.000 0.460 6 T N 2.818 117.401 114.554 0.049 0.000 2.943 6 T HA 0.636 4.986 4.350 0.001 0.000 0.284 6 T C -2.705 172.005 174.700 0.016 0.000 1.015 6 T CA -2.176 59.943 62.100 0.032 0.000 1.042 6 T CB 1.364 70.246 68.868 0.023 0.000 1.055 6 T HN 0.456 nan 8.240 nan 0.000 0.500 7 P HA 0.284 nan 4.420 nan 0.000 0.262 7 P C -2.441 174.859 177.300 0.000 0.000 1.199 7 P CA -0.816 62.280 63.100 -0.007 0.000 0.763 7 P CB -0.693 30.994 31.700 -0.022 0.000 0.790 8 P HA 0.080 nan 4.420 nan 0.000 0.271 8 P C 0.674 177.976 177.300 0.004 0.000 1.226 8 P CA -0.021 63.083 63.100 0.007 0.000 0.765 8 P CB 0.711 32.416 31.700 0.009 0.000 0.835 9 A N 3.650 126.472 122.820 0.004 0.000 1.940 9 A HA -0.172 4.149 4.320 0.001 0.000 0.219 9 A C 2.171 179.757 177.584 0.004 0.000 1.176 9 A CA 1.630 53.669 52.037 0.003 0.000 0.631 9 A CB -1.392 17.610 19.000 0.003 0.000 0.814 9 A HN 0.409 nan 8.150 nan 0.000 0.446 10 V N -0.156 119.761 119.914 0.006 0.000 2.370 10 V HA -0.271 3.850 4.120 0.001 0.000 0.252 10 V C 2.353 178.451 176.094 0.008 0.000 1.068 10 V CA 2.210 64.514 62.300 0.007 0.000 1.061 10 V CB -0.444 31.384 31.823 0.009 0.000 0.656 10 V HN 0.623 nan 8.190 nan 0.000 0.455 11 L N -1.183 120.044 121.223 0.007 0.000 2.554 11 L HA 0.018 4.358 4.340 0.001 0.000 0.226 11 L C 2.334 179.207 176.870 0.006 0.000 1.137 11 L CA 0.491 55.335 54.840 0.008 0.000 0.863 11 L CB -0.299 41.765 42.059 0.008 0.000 0.985 11 L HN 0.182 nan 8.230 nan 0.000 0.451 12 R N -0.394 120.108 120.500 0.004 0.000 2.276 12 R HA 0.014 4.354 4.340 0.001 0.000 0.203 12 R C 0.384 176.686 176.300 0.005 0.000 1.017 12 R CA 0.336 56.438 56.100 0.003 0.000 1.010 12 R CB 0.040 30.340 30.300 0.001 0.000 0.900 12 R HN 0.172 nan 8.270 nan 0.000 0.469 13 E N 1.375 121.579 120.200 0.006 0.000 2.349 13 E HA 0.140 4.490 4.350 0.001 0.000 0.265 13 E C -2.076 174.529 176.600 0.008 0.000 1.064 13 E CA -2.122 54.282 56.400 0.007 0.000 0.886 13 E CB 0.036 29.740 29.700 0.007 0.000 1.036 13 E HN 0.022 nan 8.360 nan 0.000 0.413 14 P HA 0.058 nan 4.420 nan 0.000 0.269 14 P C 0.079 177.387 177.300 0.013 0.000 1.209 14 P CA -0.273 62.833 63.100 0.011 0.000 0.776 14 P CB 0.703 32.409 31.700 0.010 0.000 0.876 15 L N 2.600 123.832 121.223 0.015 0.000 2.455 15 L HA 0.157 4.497 4.340 0.001 0.000 0.272 15 L C -0.192 176.689 176.870 0.018 0.000 1.174 15 L CA -0.100 54.751 54.840 0.017 0.000 0.869 15 L CB 0.735 42.806 42.059 0.020 0.000 1.130 15 L HN 0.141 nan 8.230 nan 0.000 0.474 16 V N 5.304 125.229 119.914 0.018 0.000 2.444 16 V HA 0.486 4.607 4.120 0.001 0.000 0.294 16 V C -0.047 176.060 176.094 0.022 0.000 1.022 16 V CA -0.068 62.243 62.300 0.018 0.000 0.850 16 V CB 1.991 33.823 31.823 0.015 0.000 0.992 16 V HN 0.905 nan 8.190 nan 0.000 0.426 17 T N 4.308 118.876 114.554 0.023 0.000 3.226 17 T HA 0.572 4.922 4.350 0.001 0.000 0.378 17 T C -2.421 172.295 174.700 0.026 0.000 1.380 17 T CA -1.221 60.895 62.100 0.027 0.000 1.396 17 T CB 0.573 69.459 68.868 0.030 0.000 1.044 17 T HN 0.586 nan 8.240 nan 0.000 0.586 18 P HA 0.218 nan 4.420 nan 0.000 0.266 18 P C -0.133 177.184 177.300 0.029 0.000 1.195 18 P CA -0.375 62.740 63.100 0.025 0.000 0.768 18 P CB 0.445 32.159 31.700 0.024 0.000 0.838 19 N N 3.068 121.785 118.700 0.028 0.000 2.415 19 N HA 0.078 4.819 4.740 0.001 0.000 0.246 19 N C -0.504 175.027 175.510 0.034 0.000 1.078 19 N CA 0.053 53.121 53.050 0.030 0.000 0.942 19 N CB 0.282 38.785 38.487 0.027 0.000 1.140 19 N HN 0.316 nan 8.380 nan 0.000 0.501 20 K N 1.708 122.130 120.400 0.038 0.000 2.238 20 K HA 0.397 4.717 4.320 0.001 0.000 0.239 20 K C -0.586 176.039 176.600 0.042 0.000 0.987 20 K CA -0.988 55.325 56.287 0.044 0.000 0.857 20 K CB 1.786 34.316 32.500 0.049 0.000 1.154 20 K HN 0.196 nan 8.250 nan 0.000 0.439 21 L N 2.783 124.032 121.223 0.044 0.000 2.259 21 L HA 0.244 4.585 4.340 0.001 0.000 0.288 21 L C -1.011 175.883 176.870 0.040 0.000 1.051 21 L CA -0.033 54.828 54.840 0.035 0.000 0.824 21 L CB 0.198 42.272 42.059 0.025 0.000 1.206 21 L HN 0.462 nan 8.230 nan 0.000 0.429 22 L N 6.764 128.010 121.223 0.038 0.000 2.389 22 L HA 0.204 4.545 4.340 0.001 0.000 0.265 22 L C 0.577 177.469 176.870 0.037 0.000 1.167 22 L CA -0.060 54.807 54.840 0.045 0.000 1.045 22 L CB 0.147 42.234 42.059 0.048 0.000 1.351 22 L HN 0.656 nan 8.230 nan 0.000 0.419 23 M N 0.811 120.431 119.600 0.033 0.000 2.571 23 M HA 0.199 4.679 4.480 0.001 0.000 0.235 23 M C 1.074 177.384 176.300 0.017 0.000 1.216 23 M CA -0.057 55.251 55.300 0.013 0.000 0.979 23 M CB -0.440 32.157 32.600 -0.007 0.000 1.616 23 M HN 0.428 nan 8.290 nan 0.000 0.469 24 G N 1.852 110.677 108.800 0.042 0.000 2.508 24 G HA2 0.288 4.248 3.960 0.001 0.000 0.278 24 G HA3 0.288 4.248 3.960 0.001 0.000 0.278 24 G C -1.821 173.102 174.900 0.038 0.000 1.389 24 G CA -0.569 44.559 45.100 0.048 0.000 1.050 24 G HN 0.182 nan 8.290 nan 0.000 0.522 25 P HA 0.234 nan 4.420 nan 0.000 0.255 25 P C 0.402 177.735 177.300 0.055 0.000 1.301 25 P CA 0.856 63.984 63.100 0.047 0.000 0.817 25 P CB 0.315 32.050 31.700 0.058 0.000 1.259 26 G N 0.573 109.407 108.800 0.058 0.000 2.379 26 G HA2 0.116 4.076 3.960 0.001 0.000 0.609 26 G HA3 0.116 4.076 3.960 0.001 0.000 0.609 26 G C -3.370 171.573 174.900 0.071 0.000 1.484 26 G CA -1.001 44.134 45.100 0.058 0.000 0.921 26 G HN -0.143 nan 8.290 nan 0.000 0.658 27 P HA 0.510 nan 4.420 nan 0.000 0.274 27 P C 0.364 177.695 177.300 0.052 0.000 1.237 27 P CA -0.246 62.889 63.100 0.059 0.000 0.793 27 P CB 1.062 32.799 31.700 0.062 0.000 0.977 28 S N 0.299 116.028 115.700 0.048 0.000 2.687 28 S HA 0.307 4.777 4.470 0.001 0.000 0.283 28 S C 0.100 174.726 174.600 0.043 0.000 1.170 28 S CA -0.972 57.255 58.200 0.045 0.000 1.008 28 S CB 0.410 63.638 63.200 0.048 0.000 1.026 28 S HN 0.335 nan 8.310 nan 0.000 0.541 29 N N 1.241 119.963 118.700 0.037 0.000 2.447 29 N HA 0.231 4.971 4.740 0.001 0.000 0.263 29 N C 0.070 175.601 175.510 0.036 0.000 1.226 29 N CA 0.095 53.166 53.050 0.035 0.000 0.906 29 N CB 0.674 39.178 38.487 0.027 0.000 1.060 29 N HN 0.838 nan 8.380 nan 0.000 0.468 30 A N 4.540 127.383 122.820 0.039 0.000 2.477 30 A HA 0.265 4.586 4.320 0.001 0.000 0.246 30 A C -1.993 175.612 177.584 0.035 0.000 1.078 30 A CA -1.029 51.032 52.037 0.040 0.000 0.770 30 A CB -0.064 18.963 19.000 0.045 0.000 1.011 30 A HN 0.429 nan 8.150 nan 0.000 0.494 31 P HA 0.061 nan 4.420 nan 0.000 0.266 31 P C 0.576 177.893 177.300 0.029 0.000 1.195 31 P CA -0.017 63.100 63.100 0.028 0.000 0.768 31 P CB 0.567 32.284 31.700 0.028 0.000 0.838 32 Q N 3.320 123.134 119.800 0.023 0.000 2.152 32 Q HA -0.237 4.103 4.340 0.001 0.000 0.206 32 Q C 2.117 178.132 176.000 0.024 0.000 0.985 32 Q CA 1.853 57.670 55.803 0.023 0.000 0.863 32 Q CB -0.493 28.255 28.738 0.017 0.000 0.904 32 Q HN 0.333 nan 8.270 nan 0.000 0.422 33 R N -0.648 119.866 120.500 0.022 0.000 2.105 33 R HA -0.132 4.208 4.340 0.001 0.000 0.239 33 R C 2.129 178.448 176.300 0.032 0.000 1.135 33 R CA 1.577 57.690 56.100 0.022 0.000 0.967 33 R CB -0.419 29.891 30.300 0.017 0.000 0.861 33 R HN 0.350 nan 8.270 nan 0.000 0.442 34 V N 0.017 119.955 119.914 0.040 0.000 2.379 34 V HA -0.116 4.004 4.120 0.001 0.000 0.245 34 V C 2.004 178.136 176.094 0.063 0.000 1.044 34 V CA 1.410 63.743 62.300 0.055 0.000 1.036 34 V CB -0.291 31.567 31.823 0.059 0.000 0.664 34 V HN 0.323 nan 8.190 nan 0.000 0.453 35 L N 0.304 121.558 121.223 0.052 0.000 2.012 35 L HA -0.161 4.180 4.340 0.001 0.000 0.210 35 L C 2.654 179.555 176.870 0.053 0.000 1.073 35 L CA 2.225 57.096 54.840 0.053 0.000 0.748 35 L CB -1.006 41.079 42.059 0.043 0.000 0.891 35 L HN 0.331 nan 8.230 nan 0.000 0.431 36 D N 0.323 120.748 120.400 0.041 0.000 2.123 36 D HA -0.183 4.458 4.640 0.001 0.000 0.196 36 D C 2.222 178.545 176.300 0.039 0.000 0.992 36 D CA 1.601 55.620 54.000 0.033 0.000 0.833 36 D CB -0.118 40.693 40.800 0.019 0.000 0.954 36 D HN 0.330 nan 8.370 nan 0.000 0.455 37 A N 0.553 123.402 122.820 0.047 0.000 2.019 37 A HA -0.125 4.195 4.320 0.001 0.000 0.219 37 A C 2.117 179.783 177.584 0.137 0.000 1.164 37 A CA 1.048 53.116 52.037 0.052 0.000 0.644 37 A CB -0.548 18.494 19.000 0.070 0.000 0.805 37 A HN 0.196 nan 8.150 nan 0.000 0.449 38 M N -0.348 119.343 119.600 0.150 0.000 2.659 38 M HA 0.023 4.504 4.480 0.001 0.000 0.243 38 M C 1.296 177.692 176.300 0.158 0.000 1.111 38 M CA 0.456 55.871 55.300 0.191 0.000 1.070 38 M CB 0.007 32.685 32.600 0.130 0.000 1.525 38 M HN 0.284 nan 8.290 nan 0.000 0.517 39 S N -0.019 115.748 115.700 0.112 0.000 2.575 39 S HA 0.141 4.612 4.470 0.001 0.000 0.215 39 S C 0.676 175.325 174.600 0.083 0.000 0.966 39 S CA -0.126 58.125 58.200 0.085 0.000 0.911 39 S CB 0.054 63.285 63.200 0.051 0.000 0.780 39 S HN 0.407 nan 8.310 nan 0.000 0.514 40 R N 2.745 123.297 120.500 0.086 0.000 2.734 40 R HA 0.174 4.515 4.340 0.001 0.000 0.266 40 R C -2.563 173.819 176.300 0.138 0.000 1.044 40 R CA -1.157 54.943 56.100 0.000 0.000 1.128 40 R CB -1.139 28.956 30.300 -0.343 0.000 1.010 40 R HN 0.142 nan 8.270 nan 0.000 0.461 41 P HA 0.092 nan 4.420 nan 0.000 0.272 41 P C 0.086 177.521 177.300 0.226 0.000 1.223 41 P CA -0.287 62.885 63.100 0.121 0.000 0.784 41 P CB 0.502 32.242 31.700 0.067 0.000 0.923 42 I N 1.952 122.623 120.570 0.169 0.000 2.692 42 I HA 0.092 4.262 4.170 0.001 0.000 0.284 42 I C 0.992 177.184 176.117 0.126 0.000 1.159 42 I CA 0.038 61.423 61.300 0.143 0.000 1.423 42 I CB -0.580 37.461 38.000 0.067 0.000 1.380 42 I HN 0.283 nan 8.210 nan 0.000 0.580 43 L N 3.708 124.997 121.223 0.109 0.000 2.330 43 L HA 0.560 4.901 4.340 0.001 0.000 0.271 43 L C 0.782 177.530 176.870 -0.203 0.000 1.013 43 L CA -0.793 54.055 54.840 0.014 0.000 0.816 43 L CB 1.821 43.949 42.059 0.115 0.000 1.287 43 L HN 0.697 nan 8.230 nan 0.000 0.435 44 G N -0.521 107.839 108.800 -0.734 0.000 2.432 44 G HA2 0.032 3.993 3.960 0.001 0.000 0.239 44 G HA3 0.032 3.993 3.960 0.001 0.000 0.239 44 G C 0.929 175.559 174.900 -0.450 0.000 1.291 44 G CA -0.207 44.337 45.100 -0.926 0.000 0.863 44 G HN 0.918 nan 8.290 nan 0.000 0.560 45 H N 1.264 120.218 119.070 -0.192 0.000 2.518 45 H HA -0.016 4.541 4.556 0.001 0.000 0.289 45 H C 1.405 176.791 175.328 0.097 0.000 1.051 45 H CA 0.841 56.880 56.048 -0.016 0.000 1.280 45 H CB 0.023 29.797 29.762 0.020 0.000 1.380 45 H HN 0.380 nan 8.280 nan 0.000 0.566 46 L N 0.854 121.917 121.223 -0.266 0.000 2.959 46 L HA 0.184 4.524 4.340 0.001 0.000 0.259 46 L C 0.194 177.106 176.870 0.070 0.000 1.185 46 L CA -0.204 54.614 54.840 -0.037 0.000 0.998 46 L CB 0.147 42.151 42.059 -0.091 0.000 1.337 46 L HN 0.202 nan 8.230 nan 0.000 0.555 47 H N 0.530 119.542 119.070 -0.097 0.000 2.732 47 H HA 0.021 4.578 4.556 0.001 0.000 0.351 47 H C -1.400 173.897 175.328 -0.052 0.000 1.090 47 H CA -1.751 54.257 56.048 -0.065 0.000 1.431 47 H CB 1.069 30.805 29.762 -0.042 0.000 1.447 47 H HN -0.113 nan 8.280 nan 0.000 0.582 48 P HA -0.203 nan 4.420 nan 0.000 0.217 48 P C 0.828 178.132 177.300 0.007 0.000 1.151 48 P CA 1.390 64.492 63.100 0.003 0.000 0.849 48 P CB 0.294 31.980 31.700 -0.022 0.000 0.787 49 E N -1.536 118.687 120.200 0.039 0.000 2.150 49 E HA -0.092 4.258 4.350 0.001 0.000 0.193 49 E C 1.940 178.560 176.600 0.034 0.000 0.985 49 E CA 1.332 57.753 56.400 0.034 0.000 0.814 49 E CB -1.154 28.578 29.700 0.053 0.000 0.752 49 E HN 0.228 nan 8.360 nan 0.000 0.466 50 T N 0.854 115.433 114.554 0.042 0.000 2.777 50 T HA -0.042 4.308 4.350 0.001 0.000 0.266 50 T C 1.797 176.425 174.700 -0.120 0.000 1.040 50 T CA 0.782 62.876 62.100 -0.011 0.000 1.141 50 T CB -0.168 68.690 68.868 -0.016 0.000 0.868 50 T HN 0.080 nan 8.240 nan 0.000 0.444 51 L N 0.774 121.924 121.223 -0.120 0.000 2.141 51 L HA -0.047 4.293 4.340 0.001 0.000 0.209 51 L C 2.607 179.384 176.870 -0.155 0.000 1.094 51 L CA 0.972 55.693 54.840 -0.198 0.000 0.763 51 L CB -0.533 41.445 42.059 -0.134 0.000 0.908 51 L HN 0.166 nan 8.230 nan 0.000 0.437 52 K N 1.506 121.856 120.400 -0.083 0.000 2.026 52 K HA -0.159 4.162 4.320 0.001 0.000 0.208 52 K C 1.841 178.411 176.600 -0.051 0.000 1.048 52 K CA 1.720 57.974 56.287 -0.055 0.000 0.929 52 K CB -0.456 32.027 32.500 -0.029 0.000 0.713 52 K HN 0.185 nan 8.250 nan 0.000 0.439 53 I N 0.239 120.784 120.570 -0.042 0.000 2.226 53 I HA -0.306 3.865 4.170 0.001 0.000 0.245 53 I C 2.438 178.526 176.117 -0.050 0.000 1.100 53 I CA 1.589 62.883 61.300 -0.011 0.000 1.374 53 I CB -0.240 37.793 38.000 0.055 0.000 1.057 53 I HN 0.206 nan 8.210 nan 0.000 0.413 54 M N 0.103 119.585 119.600 -0.196 0.000 2.080 54 M HA -0.242 4.239 4.480 0.001 0.000 0.260 54 M C 1.834 178.102 176.300 -0.055 0.000 1.068 54 M CA 1.758 56.847 55.300 -0.352 0.000 1.109 54 M CB -0.513 31.494 32.600 -0.988 0.000 1.342 54 M HN 0.154 nan 8.290 nan 0.000 0.405 55 D N 0.545 120.899 120.400 -0.077 0.000 2.123 55 D HA -0.159 4.482 4.640 0.001 0.000 0.196 55 D C 1.607 177.923 176.300 0.027 0.000 0.992 55 D CA 1.304 55.301 54.000 -0.005 0.000 0.833 55 D CB -0.434 40.346 40.800 -0.033 0.000 0.954 55 D HN 0.316 nan 8.370 nan 0.000 0.455 56 D N -0.021 120.387 120.400 0.014 0.000 2.123 56 D HA -0.037 4.604 4.640 0.001 0.000 0.200 56 D C 2.306 178.629 176.300 0.037 0.000 0.976 56 D CA 0.239 54.249 54.000 0.017 0.000 0.831 56 D CB -0.232 40.574 40.800 0.009 0.000 0.974 56 D HN 0.252 nan 8.370 nan 0.000 0.469 57 I N 0.920 121.536 120.570 0.077 0.000 2.163 57 I HA -0.292 3.878 4.170 0.001 0.000 0.243 57 I C 2.219 178.379 176.117 0.071 0.000 1.085 57 I CA 1.230 62.594 61.300 0.106 0.000 1.347 57 I CB -0.116 38.014 38.000 0.216 0.000 1.044 57 I HN -0.041 nan 8.210 nan 0.000 0.408 58 K N 0.574 121.049 120.400 0.126 0.000 2.063 58 K HA -0.213 4.107 4.320 0.001 0.000 0.208 58 K C 1.999 178.584 176.600 -0.024 0.000 1.048 58 K CA 1.581 57.895 56.287 0.044 0.000 0.928 58 K CB -0.179 32.386 32.500 0.108 0.000 0.713 58 K HN 0.398 nan 8.250 nan 0.000 0.442 59 E N -0.177 120.024 120.200 0.002 0.000 2.077 59 E HA -0.146 4.205 4.350 0.001 0.000 0.193 59 E C 2.227 178.825 176.600 -0.003 0.000 0.989 59 E CA 1.107 57.504 56.400 -0.005 0.000 0.800 59 E CB -0.162 29.536 29.700 -0.002 0.000 0.746 59 E HN 0.472 nan 8.360 nan 0.000 0.452 60 G N 1.314 110.109 108.800 -0.009 0.000 2.402 60 G HA2 -0.239 3.721 3.960 0.001 0.000 0.216 60 G HA3 -0.239 3.721 3.960 0.001 0.000 0.216 60 G C 1.759 176.630 174.900 -0.048 0.000 1.162 60 G CA 0.856 45.960 45.100 0.007 0.000 0.777 60 G HN 0.285 nan 8.290 nan 0.000 0.539 61 V N 0.496 120.301 119.914 -0.181 0.000 2.427 61 V HA -0.076 4.045 4.120 0.001 0.000 0.248 61 V C 2.613 178.424 176.094 -0.471 0.000 1.051 61 V CA 2.141 64.163 62.300 -0.463 0.000 1.048 61 V CB -0.478 30.898 31.823 -0.746 0.000 0.666 61 V HN 0.362 nan 8.190 nan 0.000 0.456 62 R N -1.249 119.100 120.500 -0.251 0.000 2.103 62 R HA -0.199 4.142 4.340 0.001 0.000 0.242 62 R C 2.263 178.537 176.300 -0.043 0.000 1.142 62 R CA 2.281 58.307 56.100 -0.123 0.000 0.960 62 R CB -0.778 29.492 30.300 -0.051 0.000 0.858 62 R HN 0.754 nan 8.270 nan 0.000 0.439 63 Y N 1.323 121.558 120.300 -0.108 0.000 2.089 63 Y HA -0.234 4.313 4.550 -0.004 0.000 0.282 63 Y C 1.987 177.836 175.900 -0.086 0.000 1.139 63 Y CA 1.391 59.443 58.100 -0.080 0.000 1.123 63 Y CB -0.406 38.012 38.460 -0.070 0.000 0.980 63 Y HN -0.099 nan 8.280 nan 0.000 0.493 64 L N -0.718 120.360 121.223 -0.242 0.000 2.046 64 L HA -0.214 4.127 4.340 0.001 0.000 0.208 64 L C 2.276 179.052 176.870 -0.156 0.000 1.077 64 L CA 1.623 56.297 54.840 -0.276 0.000 0.747 64 L CB -1.732 40.275 42.059 -0.087 0.000 0.896 64 L HN 0.240 nan 8.230 nan 0.000 0.432 65 F N -0.377 119.376 119.950 -0.327 0.000 2.456 65 F HA 0.012 4.539 4.527 -0.001 0.000 0.298 65 F C 1.043 176.621 175.800 -0.370 0.000 1.104 65 F CA -0.329 57.474 58.000 -0.329 0.000 1.435 65 F CB -0.519 38.331 39.000 -0.249 0.000 1.078 65 F HN 0.176 nan 8.300 nan 0.000 0.546 66 Q N 0.864 120.562 119.800 -0.170 0.000 2.454 66 Q HA -0.223 4.118 4.340 0.001 0.000 0.341 66 Q C 0.116 176.083 176.000 -0.055 0.000 1.437 66 Q CA 0.973 56.679 55.803 -0.161 0.000 0.935 66 Q CB -2.033 26.556 28.738 -0.249 0.000 1.164 66 Q HN 0.365 nan 8.270 nan 0.000 0.373 67 T N -0.626 113.926 114.554 -0.002 0.000 2.903 67 T HA 0.498 4.849 4.350 0.001 0.000 0.299 67 T C 0.480 175.192 174.700 0.020 0.000 1.093 67 T CA -0.593 61.519 62.100 0.021 0.000 1.002 67 T CB 0.912 69.816 68.868 0.059 0.000 1.127 67 T HN 0.228 nan 8.240 nan 0.000 0.488 68 N N 2.897 121.613 118.700 0.027 0.000 2.251 68 N HA 0.140 4.881 4.740 0.001 0.000 0.217 68 N C -0.306 175.227 175.510 0.038 0.000 1.124 68 N CA -0.099 52.968 53.050 0.028 0.000 0.843 68 N CB 0.059 38.563 38.487 0.027 0.000 1.024 68 N HN 0.605 nan 8.380 nan 0.000 0.501 69 N N 1.362 120.091 118.700 0.047 0.000 2.411 69 N HA -0.001 4.739 4.740 0.001 0.000 0.265 69 N C 1.863 177.409 175.510 0.060 0.000 1.266 69 N CA -0.188 52.907 53.050 0.075 0.000 0.889 69 N CB 0.945 39.484 38.487 0.087 0.000 1.069 69 N HN 0.279 nan 8.380 nan 0.000 0.476 70 I N 0.207 120.827 120.570 0.083 0.000 2.361 70 I HA -0.076 4.095 4.170 0.001 0.000 0.251 70 I C 1.116 177.225 176.117 -0.013 0.000 1.133 70 I CA 0.889 62.212 61.300 0.039 0.000 1.413 70 I CB -0.096 37.944 38.000 0.066 0.000 1.073 70 I HN 0.306 nan 8.210 nan 0.000 0.424 71 A N 1.657 124.541 122.820 0.105 0.000 3.077 71 A HA 0.427 4.747 4.320 0.001 0.000 0.255 71 A C 0.073 177.726 177.584 0.115 0.000 1.728 71 A CA -0.066 52.079 52.037 0.180 0.000 1.383 71 A CB -1.071 18.218 19.000 0.481 0.000 1.097 71 A HN 0.417 nan 8.150 nan 0.000 0.634 72 T N 1.734 116.295 114.554 0.012 0.000 2.812 72 T HA 0.683 5.033 4.350 0.001 0.000 0.282 72 T C -0.611 174.002 174.700 -0.146 0.000 0.990 72 T CA -0.185 61.808 62.100 -0.177 0.000 0.960 72 T CB 0.602 69.379 68.868 -0.151 0.000 0.948 72 T HN 0.628 nan 8.240 nan 0.000 0.438 73 F N -0.602 119.107 119.950 -0.402 0.000 3.169 73 F HA 0.811 5.338 4.527 0.000 0.000 0.325 73 F C -1.505 173.681 175.800 -1.022 0.000 1.175 73 F CA -1.530 55.935 58.000 -0.891 0.000 0.887 73 F CB 0.480 38.861 39.000 -1.032 0.000 1.457 73 F HN 0.452 nan 8.300 nan 0.000 0.496 74 C N 1.378 119.865 119.300 -1.355 0.000 2.561 74 C HA 0.790 5.250 4.460 0.001 0.000 0.319 74 C C -0.332 174.546 174.990 -0.186 0.000 1.198 74 C CA -0.824 57.844 59.018 -0.583 0.000 1.665 74 C CB 1.409 28.961 27.740 -0.312 0.000 2.258 74 C HN 0.683 nan 8.230 nan 0.000 0.493 75 L N 1.792 123.023 121.223 0.013 0.000 2.312 75 L HA 0.319 4.660 4.340 0.001 0.000 0.281 75 L C 0.603 177.602 176.870 0.216 0.000 1.070 75 L CA 0.205 55.138 54.840 0.156 0.000 0.805 75 L CB 1.233 43.373 42.059 0.134 0.000 1.174 75 L HN 0.693 nan 8.230 nan 0.000 0.434 76 S N 3.008 118.855 115.700 0.245 0.000 4.183 76 S HA 0.563 5.034 4.470 0.001 0.000 0.195 76 S C 0.053 174.896 174.600 0.405 0.000 1.421 76 S CA -0.306 58.080 58.200 0.311 0.000 0.920 76 S CB -0.397 62.989 63.200 0.310 0.000 1.525 76 S HN 0.665 nan 8.310 nan 0.000 0.447 77 A N 1.395 124.421 122.820 0.344 0.000 2.583 77 A HA 0.701 5.022 4.320 0.001 0.000 0.292 77 A C 0.100 177.818 177.584 0.222 0.000 1.045 77 A CA -0.840 51.412 52.037 0.360 0.000 0.672 77 A CB 0.250 19.583 19.000 0.554 0.000 1.283 77 A HN 0.536 nan 8.150 nan 0.000 0.419 78 S N 0.087 115.909 115.700 0.203 0.000 2.617 78 S HA 0.435 4.905 4.470 0.001 0.000 0.255 78 S C 1.504 176.173 174.600 0.115 0.000 1.318 78 S CA 0.516 58.812 58.200 0.161 0.000 0.978 78 S CB 0.317 63.629 63.200 0.185 0.000 0.961 78 S HN 2.246 nan 8.310 nan 0.000 0.582 79 G N -0.057 108.799 108.800 0.093 0.000 2.469 79 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 79 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 79 G C 1.155 175.997 174.900 -0.096 0.000 1.136 79 G CA 1.364 46.468 45.100 0.007 0.000 0.759 79 G HN 0.918 nan 8.290 nan 0.000 0.562 80 H N 0.156 119.216 119.070 -0.017 0.000 2.390 80 H HA -0.034 4.523 4.556 0.001 0.000 0.298 80 H C 2.802 178.008 175.328 -0.203 0.000 1.106 80 H CA 1.397 57.429 56.048 -0.028 0.000 1.297 80 H CB -0.325 29.493 29.762 0.094 0.000 1.375 80 H HN 0.369 nan 8.280 nan 0.000 0.509 81 G N -0.428 108.316 108.800 -0.093 0.000 2.442 81 G HA2 -0.263 3.697 3.960 0.001 0.000 0.219 81 G HA3 -0.263 3.697 3.960 0.001 0.000 0.219 81 G C 2.021 176.516 174.900 -0.675 0.000 1.141 81 G CA 0.836 45.683 45.100 -0.421 0.000 0.763 81 G HN 0.546 nan 8.290 nan 0.000 0.554 82 G N 0.543 108.965 108.800 -0.631 0.000 2.421 82 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 82 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 82 G C 1.768 175.889 174.900 -1.297 0.000 1.171 82 G CA 1.070 45.552 45.100 -1.030 0.000 0.775 82 G HN 0.407 nan 8.290 nan 0.000 0.543 83 M N 0.082 118.963 119.600 -1.199 0.000 2.080 83 M HA -0.074 4.407 4.480 0.001 0.000 0.260 83 M C 2.585 178.708 176.300 -0.295 0.000 1.068 83 M CA 1.568 56.583 55.300 -0.475 0.000 1.109 83 M CB -0.156 32.361 32.600 -0.139 0.000 1.342 83 M HN 0.154 nan 8.290 nan 0.000 0.405 84 E N 0.354 120.336 120.200 -0.363 0.000 2.049 84 E HA -0.230 4.121 4.350 0.001 0.000 0.198 84 E C 1.969 178.251 176.600 -0.530 0.000 1.007 84 E CA 1.793 57.991 56.400 -0.337 0.000 0.809 84 E CB -0.513 28.822 29.700 -0.607 0.000 0.749 84 E HN 0.659 nan 8.360 nan 0.000 0.450 85 A N 0.531 122.891 122.820 -0.766 0.000 1.930 85 A HA -0.129 4.191 4.320 0.001 0.000 0.217 85 A C 2.454 180.014 177.584 -0.040 0.000 1.175 85 A CA 1.934 53.719 52.037 -0.420 0.000 0.627 85 A CB -0.792 18.066 19.000 -0.237 0.000 0.815 85 A HN 0.229 nan 8.150 nan 0.000 0.443 86 T N 0.047 114.588 114.554 -0.022 0.000 2.777 86 T HA -0.040 4.311 4.350 0.001 0.000 0.266 86 T C 1.791 176.574 174.700 0.138 0.000 1.040 86 T CA 1.468 63.675 62.100 0.178 0.000 1.141 86 T CB -0.362 68.546 68.868 0.066 0.000 0.868 86 T HN 0.377 nan 8.240 nan 0.000 0.444 87 L N 0.124 121.364 121.223 0.027 0.000 2.056 87 L HA -0.055 4.286 4.340 0.001 0.000 0.207 87 L C 2.963 179.706 176.870 -0.212 0.000 1.078 87 L CA 0.855 55.689 54.840 -0.011 0.000 0.749 87 L CB -0.643 41.447 42.059 0.052 0.000 0.901 87 L HN 0.407 nan 8.230 nan 0.000 0.433 88 C N 0.451 119.476 119.300 -0.458 0.000 2.429 88 C HA -0.135 4.326 4.460 0.001 0.000 0.277 88 C C 2.683 177.544 174.990 -0.214 0.000 1.262 88 C CA 1.032 59.636 59.018 -0.690 0.000 1.733 88 C CB -0.956 26.489 27.740 -0.492 0.000 2.010 88 C HN 0.525 nan 8.230 nan 0.000 0.483 89 N N 0.245 118.919 118.700 -0.043 0.000 2.300 89 N HA 0.041 4.782 4.740 0.001 0.000 0.179 89 N C 1.378 176.917 175.510 0.049 0.000 1.016 89 N CA 1.099 54.183 53.050 0.056 0.000 0.876 89 N CB -0.119 38.400 38.487 0.053 0.000 0.979 89 N HN 0.547 nan 8.380 nan 0.000 0.432 90 L N 0.539 121.795 121.223 0.055 0.000 2.693 90 L HA 0.319 4.659 4.340 0.001 0.000 0.235 90 L C -0.097 176.801 176.870 0.047 0.000 1.127 90 L CA 0.088 54.975 54.840 0.080 0.000 0.914 90 L CB 0.349 42.500 42.059 0.153 0.000 1.193 90 L HN -0.085 nan 8.230 nan 0.000 0.502 91 L N -0.096 121.133 121.223 0.010 0.000 2.365 91 L HA 0.451 4.792 4.340 0.001 0.000 0.273 91 L C -0.389 176.484 176.870 0.005 0.000 1.000 91 L CA -0.373 54.479 54.840 0.019 0.000 0.819 91 L CB 2.484 44.566 42.059 0.039 0.000 1.284 91 L HN 0.004 nan 8.230 nan 0.000 0.418 92 E N 0.751 120.960 120.200 0.016 0.000 2.281 92 E HA 0.264 4.615 4.350 0.001 0.000 0.262 92 E C -1.339 175.283 176.600 0.037 0.000 0.933 92 E CA -1.090 55.321 56.400 0.017 0.000 0.809 92 E CB 1.540 31.238 29.700 -0.003 0.000 1.242 92 E HN 0.427 nan 8.360 nan 0.000 0.418 93 D N 0.351 120.775 120.400 0.040 0.000 2.533 93 D HA 0.124 4.764 4.640 0.001 0.000 0.236 93 D C 1.021 177.342 176.300 0.035 0.000 1.137 93 D CA 1.677 55.704 54.000 0.045 0.000 0.867 93 D CB 0.623 41.446 40.800 0.038 0.000 1.170 93 D HN 0.744 nan 8.370 nan 0.000 0.474 94 G N 2.371 111.194 108.800 0.038 0.000 2.205 94 G HA2 -0.271 3.689 3.960 0.001 0.000 0.261 94 G HA3 -0.271 3.689 3.960 0.001 0.000 0.261 94 G C 0.067 174.986 174.900 0.033 0.000 0.980 94 G CA -0.026 45.093 45.100 0.032 0.000 0.632 94 G HN 0.544 nan 8.290 nan 0.000 0.533 95 D N 0.458 120.880 120.400 0.037 0.000 2.455 95 D HA 0.397 5.037 4.640 0.001 0.000 0.241 95 D C 0.741 177.066 176.300 0.040 0.000 1.138 95 D CA 0.085 54.109 54.000 0.039 0.000 0.877 95 D CB 1.555 42.380 40.800 0.042 0.000 1.187 95 D HN 0.174 nan 8.370 nan 0.000 0.451 96 V N 3.706 123.645 119.914 0.042 0.000 2.432 96 V HA 0.272 4.392 4.120 0.001 0.000 0.271 96 V C 0.291 176.407 176.094 0.037 0.000 1.046 96 V CA -0.479 61.843 62.300 0.036 0.000 0.945 96 V CB 0.466 32.317 31.823 0.048 0.000 0.992 96 V HN 0.261 nan 8.190 nan 0.000 0.471 97 I N 5.417 125.999 120.570 0.020 0.000 2.509 97 I HA 0.553 4.723 4.170 0.001 0.000 0.293 97 I C -0.651 175.456 176.117 -0.017 0.000 1.020 97 I CA -0.847 60.470 61.300 0.029 0.000 1.088 97 I CB 1.654 39.679 38.000 0.043 0.000 1.267 97 I HN 0.381 nan 8.210 nan 0.000 0.430 98 L N 6.815 128.039 121.223 0.000 0.000 2.272 98 L HA 0.662 5.003 4.340 0.001 0.000 0.289 98 L C -0.660 176.234 176.870 0.041 0.000 1.032 98 L CA -0.471 54.344 54.840 -0.042 0.000 0.810 98 L CB 1.175 43.224 42.059 -0.017 0.000 1.205 98 L HN 0.665 nan 8.230 nan 0.000 0.422 99 I N 3.759 124.347 120.570 0.029 0.000 2.336 99 I HA 0.687 4.858 4.170 0.001 0.000 0.292 99 I C 0.382 176.570 176.117 0.118 0.000 0.991 99 I CA -0.026 61.340 61.300 0.109 0.000 1.227 99 I CB 1.412 39.451 38.000 0.064 0.000 1.366 99 I HN 0.695 nan 8.210 nan 0.000 0.466 100 G N 5.739 114.630 108.800 0.151 0.000 2.448 100 G HA2 0.153 4.113 3.960 0.001 0.000 0.309 100 G HA3 0.153 4.113 3.960 0.001 0.000 0.309 100 G C -0.697 174.301 174.900 0.163 0.000 1.027 100 G CA -0.323 44.852 45.100 0.124 0.000 1.104 100 G HN 0.915 nan 8.290 nan 0.000 0.428 101 H N 1.968 121.073 119.070 0.060 0.000 2.705 101 H HA 0.383 4.940 4.556 0.001 0.000 0.291 101 H C 1.027 176.389 175.328 0.057 0.000 1.085 101 H CA -0.108 55.975 56.048 0.058 0.000 1.357 101 H CB 0.992 30.770 29.762 0.027 0.000 1.419 101 H HN 0.357 nan 8.280 nan 0.000 0.462 102 T N 1.593 116.200 114.554 0.088 0.000 3.228 102 T HA 0.518 4.869 4.350 0.001 0.000 0.278 102 T C 0.671 175.422 174.700 0.084 0.000 1.014 102 T CA -0.016 62.158 62.100 0.123 0.000 0.904 102 T CB 0.321 69.238 68.868 0.082 0.000 1.110 102 T HN 0.787 nan 8.240 nan 0.000 0.541 103 G N 0.800 109.536 108.800 -0.107 0.000 2.350 103 G HA2 0.136 4.097 3.960 0.001 0.000 0.282 103 G HA3 0.136 4.097 3.960 0.001 0.000 0.282 103 G C -0.010 174.660 174.900 -0.384 0.000 1.314 103 G CA 0.055 45.097 45.100 -0.096 0.000 0.915 103 G HN 0.212 nan 8.290 nan 0.000 0.499 104 H N -0.613 118.240 119.070 -0.362 0.000 2.362 104 H HA -0.142 4.415 4.556 0.001 0.000 0.294 104 H C 2.236 177.209 175.328 -0.592 0.000 1.113 104 H CA 3.266 58.994 56.048 -0.534 0.000 1.253 104 H CB -0.195 29.101 29.762 -0.777 0.000 1.363 104 H HN 0.515 nan 8.280 nan 0.000 0.494 105 W N 0.049 121.209 121.300 -0.234 0.000 2.421 105 W HA 0.011 4.672 4.660 0.002 0.000 0.270 105 W C 2.797 179.160 176.519 -0.261 0.000 1.233 105 W CA 0.675 57.885 57.345 -0.226 0.000 1.226 105 W CB -0.405 29.033 29.460 -0.036 0.000 1.121 105 W HN 0.331 nan 8.180 nan 0.000 0.579 106 G N 0.317 108.964 108.800 -0.254 0.000 2.402 106 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 106 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 106 G C 1.206 176.003 174.900 -0.170 0.000 1.162 106 G CA 1.369 46.322 45.100 -0.245 0.000 0.777 106 G HN 0.133 nan 8.290 nan 0.000 0.539 107 D N 0.315 120.548 120.400 -0.278 0.000 2.097 107 D HA -0.069 4.572 4.640 0.001 0.000 0.197 107 D C 2.523 178.681 176.300 -0.236 0.000 0.984 107 D CA 0.823 54.722 54.000 -0.168 0.000 0.826 107 D CB -0.103 40.599 40.800 -0.163 0.000 0.973 107 D HN 0.180 nan 8.370 nan 0.000 0.460 108 R N 1.077 121.335 120.500 -0.403 0.000 2.075 108 R HA -0.099 4.242 4.340 0.001 0.000 0.232 108 R C 2.378 178.597 176.300 -0.135 0.000 1.126 108 R CA 1.771 57.731 56.100 -0.233 0.000 0.963 108 R CB -0.338 29.848 30.300 -0.190 0.000 0.858 108 R HN 0.170 nan 8.270 nan 0.000 0.435 109 S N -0.227 115.346 115.700 -0.212 0.000 2.382 109 S HA -0.093 4.377 4.470 0.001 0.000 0.228 109 S C 2.200 176.645 174.600 -0.258 0.000 1.027 109 S CA 0.919 58.877 58.200 -0.402 0.000 0.991 109 S CB -0.544 62.058 63.200 -0.997 0.000 0.823 109 S HN 0.395 nan 8.310 nan 0.000 0.469 110 A N 2.327 125.046 122.820 -0.169 0.000 1.902 110 A HA -0.144 4.176 4.320 0.001 0.000 0.217 110 A C 1.997 179.539 177.584 -0.070 0.000 1.181 110 A CA 1.911 53.893 52.037 -0.092 0.000 0.623 110 A CB -1.192 17.780 19.000 -0.045 0.000 0.818 110 A HN 0.597 nan 8.150 nan 0.000 0.443 111 D N -0.267 120.088 120.400 -0.075 0.000 2.087 111 D HA -0.194 4.447 4.640 0.001 0.000 0.192 111 D C 1.982 178.244 176.300 -0.064 0.000 0.993 111 D CA 2.058 56.022 54.000 -0.059 0.000 0.828 111 D CB -0.324 40.443 40.800 -0.055 0.000 0.968 111 D HN 0.462 nan 8.370 nan 0.000 0.448 112 M N 0.018 119.582 119.600 -0.060 0.000 2.117 112 M HA -0.095 4.386 4.480 0.001 0.000 0.262 112 M C 2.422 178.733 176.300 0.018 0.000 1.065 112 M CA 1.566 56.834 55.300 -0.053 0.000 1.114 112 M CB -0.307 32.312 32.600 0.031 0.000 1.361 112 M HN 0.118 nan 8.290 nan 0.000 0.408 113 A N 0.038 122.882 122.820 0.040 0.000 1.908 113 A HA -0.206 4.114 4.320 0.001 0.000 0.218 113 A C 2.255 179.881 177.584 0.070 0.000 1.181 113 A CA 2.450 54.543 52.037 0.094 0.000 0.627 113 A CB -1.302 17.709 19.000 0.019 0.000 0.818 113 A HN 0.553 nan 8.150 nan 0.000 0.445 114 T N -1.276 113.283 114.554 0.007 0.000 2.821 114 T HA -0.163 4.187 4.350 0.001 0.000 0.267 114 T C 1.981 176.671 174.700 -0.017 0.000 1.046 114 T CA 1.565 63.665 62.100 -0.000 0.000 1.139 114 T CB -0.361 68.499 68.868 -0.012 0.000 0.871 114 T HN 0.550 nan 8.240 nan 0.000 0.454 115 R N -0.845 119.606 120.500 -0.082 0.000 2.120 115 R HA -0.018 4.322 4.340 0.001 0.000 0.234 115 R C 1.737 177.943 176.300 -0.157 0.000 1.123 115 R CA 1.373 57.376 56.100 -0.162 0.000 0.975 115 R CB -0.333 29.794 30.300 -0.288 0.000 0.866 115 R HN 0.474 nan 8.270 nan 0.000 0.446 116 Y N -0.413 119.910 120.300 0.037 0.000 2.529 116 Y HA 0.160 4.711 4.550 0.001 0.000 0.290 116 Y C 1.560 177.482 175.900 0.036 0.000 1.177 116 Y CA 0.588 58.717 58.100 0.049 0.000 1.305 116 Y CB 0.298 38.793 38.460 0.058 0.000 1.047 116 Y HN 0.286 nan 8.280 nan 0.000 0.522 117 G N -0.655 108.225 108.800 0.133 0.000 2.157 117 G HA2 -0.180 3.780 3.960 0.001 0.000 0.239 117 G HA3 -0.180 3.780 3.960 0.001 0.000 0.239 117 G C 0.475 175.420 174.900 0.075 0.000 0.982 117 G CA -0.066 45.087 45.100 0.089 0.000 0.650 117 G HN 0.624 nan 8.290 nan 0.000 0.527 118 A N -0.227 122.643 122.820 0.083 0.000 2.313 118 A HA 0.562 4.883 4.320 0.001 0.000 0.261 118 A C 0.302 177.907 177.584 0.037 0.000 1.090 118 A CA 0.472 52.545 52.037 0.060 0.000 0.807 118 A CB 0.485 19.525 19.000 0.066 0.000 1.055 118 A HN 0.443 nan 8.150 nan 0.000 0.492 119 D N 1.145 121.563 120.400 0.029 0.000 2.411 119 D HA 0.366 5.007 4.640 0.001 0.000 0.225 119 D C -0.732 175.568 176.300 0.000 0.000 1.156 119 D CA -0.007 54.004 54.000 0.017 0.000 0.874 119 D CB 0.407 41.221 40.800 0.023 0.000 1.034 119 D HN 0.103 nan 8.370 nan 0.000 0.502 120 V N 5.810 125.717 119.914 -0.012 0.000 2.432 120 V HA 0.414 4.535 4.120 0.001 0.000 0.275 120 V C 0.572 176.621 176.094 -0.075 0.000 1.043 120 V CA -0.593 61.686 62.300 -0.035 0.000 0.925 120 V CB 0.949 32.756 31.823 -0.026 0.000 0.985 120 V HN 0.365 nan 8.190 nan 0.000 0.466 121 R N 3.420 123.832 120.500 -0.147 0.000 2.711 121 R HA 0.784 5.124 4.340 0.001 0.000 0.284 121 R C -0.901 175.264 176.300 -0.225 0.000 0.968 121 R CA -0.737 55.181 56.100 -0.302 0.000 0.924 121 R CB 2.226 32.066 30.300 -0.767 0.000 1.162 121 R HN 0.533 nan 8.270 nan 0.000 0.465 122 V N 0.785 120.600 119.914 -0.165 0.000 2.709 122 V HA 0.550 4.671 4.120 0.001 0.000 0.308 122 V C -1.224 174.867 176.094 -0.005 0.000 1.062 122 V CA -0.785 61.483 62.300 -0.055 0.000 0.901 122 V CB 2.295 34.121 31.823 0.004 0.000 1.003 122 V HN 0.473 nan 8.190 nan 0.000 0.425 123 V N 6.384 126.320 119.914 0.036 0.000 2.384 123 V HA 0.625 4.746 4.120 0.001 0.000 0.287 123 V C -0.170 175.960 176.094 0.060 0.000 1.020 123 V CA -0.543 61.793 62.300 0.060 0.000 0.850 123 V CB 1.552 33.422 31.823 0.079 0.000 0.987 123 V HN 1.079 nan 8.190 nan 0.000 0.436 124 K N 4.358 124.769 120.400 0.019 0.000 2.185 124 K HA 0.565 4.886 4.320 0.001 0.000 0.269 124 K C 0.353 176.969 176.600 0.026 0.000 0.987 124 K CA -0.253 56.032 56.287 -0.003 0.000 0.865 124 K CB 1.316 33.742 32.500 -0.123 0.000 1.090 124 K HN 0.912 nan 8.250 nan 0.000 0.450 125 S N 3.153 118.895 115.700 0.071 0.000 2.589 125 S HA 0.193 4.664 4.470 0.001 0.000 0.265 125 S C 0.049 174.665 174.600 0.026 0.000 1.342 125 S CA -0.598 57.633 58.200 0.051 0.000 1.005 125 S CB 0.634 63.879 63.200 0.075 0.000 0.909 125 S HN 0.408 nan 8.310 nan 0.000 0.555 126 K N 0.820 121.225 120.400 0.008 0.000 2.380 126 K HA 0.127 4.448 4.320 0.001 0.000 0.267 126 K C 0.149 176.745 176.600 -0.007 0.000 0.990 126 K CA -0.262 56.020 56.287 -0.008 0.000 0.946 126 K CB 0.728 33.215 32.500 -0.022 0.000 0.937 126 K HN 0.613 nan 8.250 nan 0.000 0.491 127 V N 2.284 122.184 119.914 -0.023 0.000 2.557 127 V HA 0.088 4.209 4.120 0.001 0.000 0.301 127 V C 1.239 177.257 176.094 -0.128 0.000 1.026 127 V CA 1.805 64.079 62.300 -0.042 0.000 1.137 127 V CB -0.365 31.423 31.823 -0.058 0.000 0.917 127 V HN 1.031 nan 8.190 nan 0.000 0.484 128 G N 4.073 112.802 108.800 -0.120 0.000 2.155 128 G HA2 -0.253 3.707 3.960 0.001 0.000 0.257 128 G HA3 -0.253 3.707 3.960 0.001 0.000 0.257 128 G C 0.118 174.977 174.900 -0.069 0.000 0.983 128 G CA 0.751 45.739 45.100 -0.187 0.000 0.676 128 G HN 0.920 nan 8.290 nan 0.000 0.528 129 Q N -0.114 119.671 119.800 -0.026 0.000 2.351 129 Q HA 0.648 4.988 4.340 0.001 0.000 0.273 129 Q C 0.513 176.519 176.000 0.011 0.000 1.077 129 Q CA -0.214 55.579 55.803 -0.016 0.000 0.843 129 Q CB 1.847 30.568 28.738 -0.028 0.000 1.367 129 Q HN 0.523 nan 8.270 nan 0.000 0.449 130 S N 0.352 116.052 115.700 -0.001 0.000 2.634 130 S HA 0.443 4.914 4.470 0.001 0.000 0.261 130 S C 0.021 174.620 174.600 -0.003 0.000 1.271 130 S CA -0.739 57.462 58.200 0.000 0.000 0.985 130 S CB 0.367 63.555 63.200 -0.021 0.000 0.968 130 S HN 0.462 nan 8.310 nan 0.000 0.568 131 L N 2.315 123.536 121.223 -0.003 0.000 2.349 131 L HA 0.332 4.673 4.340 0.001 0.000 0.275 131 L C 0.989 177.843 176.870 -0.028 0.000 1.115 131 L CA -0.448 54.388 54.840 -0.006 0.000 0.820 131 L CB 1.213 43.274 42.059 0.003 0.000 1.135 131 L HN 0.958 nan 8.230 nan 0.000 0.445 132 S N 2.845 118.529 115.700 -0.026 0.000 2.614 132 S HA 0.177 4.647 4.470 0.001 0.000 0.265 132 S C 1.129 175.704 174.600 -0.042 0.000 1.303 132 S CA -0.729 57.449 58.200 -0.037 0.000 1.000 132 S CB 0.983 64.164 63.200 -0.031 0.000 0.935 132 S HN 0.699 nan 8.310 nan 0.000 0.551 133 L N 0.344 121.535 121.223 -0.053 0.000 2.042 133 L HA -0.145 4.196 4.340 0.001 0.000 0.210 133 L C 1.768 178.616 176.870 -0.037 0.000 1.076 133 L CA 1.995 56.803 54.840 -0.054 0.000 0.749 133 L CB -0.776 41.245 42.059 -0.064 0.000 0.893 133 L HN 0.754 nan 8.230 nan 0.000 0.432 134 D N -0.076 120.306 120.400 -0.031 0.000 2.097 134 D HA -0.214 4.427 4.640 0.001 0.000 0.195 134 D C 2.066 178.354 176.300 -0.020 0.000 0.989 134 D CA 1.238 55.224 54.000 -0.024 0.000 0.827 134 D CB -0.029 40.758 40.800 -0.023 0.000 0.966 134 D HN 0.414 nan 8.370 nan 0.000 0.456 135 E N 0.042 120.232 120.200 -0.017 0.000 2.077 135 E HA -0.131 4.219 4.350 0.001 0.000 0.193 135 E C 2.343 178.942 176.600 -0.001 0.000 0.989 135 E CA 0.509 56.904 56.400 -0.008 0.000 0.800 135 E CB -0.035 29.662 29.700 -0.004 0.000 0.746 135 E HN 0.308 nan 8.360 nan 0.000 0.452 136 I N 0.568 121.134 120.570 -0.008 0.000 2.142 136 I HA -0.298 3.873 4.170 0.001 0.000 0.240 136 I C 2.732 178.846 176.117 -0.005 0.000 1.078 136 I CA 1.137 62.434 61.300 -0.003 0.000 1.343 136 I CB -0.261 37.726 38.000 -0.021 0.000 1.046 136 I HN 0.036 nan 8.210 nan 0.000 0.405 137 R N 1.082 121.573 120.500 -0.016 0.000 2.094 137 R HA -0.229 4.111 4.340 0.001 0.000 0.239 137 R C 1.942 178.218 176.300 -0.039 0.000 1.137 137 R CA 2.327 58.413 56.100 -0.023 0.000 0.943 137 R CB -0.249 30.042 30.300 -0.015 0.000 0.850 137 R HN 0.281 nan 8.270 nan 0.000 0.433 138 D N 0.091 120.473 120.400 -0.030 0.000 2.104 138 D HA -0.161 4.480 4.640 0.001 0.000 0.194 138 D C 1.734 178.009 176.300 -0.042 0.000 0.994 138 D CA 1.741 55.718 54.000 -0.040 0.000 0.830 138 D CB -0.350 40.432 40.800 -0.030 0.000 0.959 138 D HN 0.452 nan 8.370 nan 0.000 0.452 139 A N 0.378 123.199 122.820 0.002 0.000 1.930 139 A HA -0.078 4.242 4.320 0.001 0.000 0.217 139 A C 2.381 180.024 177.584 0.099 0.000 1.175 139 A CA 0.711 52.794 52.037 0.076 0.000 0.627 139 A CB -0.734 18.356 19.000 0.149 0.000 0.815 139 A HN 0.196 nan 8.150 nan 0.000 0.443 140 L N -1.024 120.218 121.223 0.031 0.000 2.012 140 L HA -0.211 4.129 4.340 0.001 0.000 0.210 140 L C 2.629 179.441 176.870 -0.097 0.000 1.073 140 L CA 1.602 56.434 54.840 -0.014 0.000 0.748 140 L CB -0.416 41.610 42.059 -0.056 0.000 0.891 140 L HN 0.494 nan 8.230 nan 0.000 0.431 141 L N -0.818 120.315 121.223 -0.150 0.000 2.056 141 L HA -0.227 4.113 4.340 0.001 0.000 0.207 141 L C 2.412 179.201 176.870 -0.134 0.000 1.078 141 L CA 1.081 55.809 54.840 -0.186 0.000 0.749 141 L CB -0.085 41.880 42.059 -0.157 0.000 0.901 141 L HN 0.133 nan 8.230 nan 0.000 0.433 142 I N -0.540 119.939 120.570 -0.153 0.000 2.202 142 I HA -0.272 3.898 4.170 0.001 0.000 0.242 142 I C 2.237 178.188 176.117 -0.277 0.000 1.091 142 I CA 1.723 62.874 61.300 -0.249 0.000 1.368 142 I CB -1.369 36.407 38.000 -0.373 0.000 1.058 142 I HN 0.362 nan 8.210 nan 0.000 0.410 143 H N 0.377 119.430 119.070 -0.028 0.000 2.547 143 H HA 0.144 4.701 4.556 0.001 0.000 0.272 143 H C 0.200 175.523 175.328 -0.009 0.000 0.971 143 H CA -0.092 55.948 56.048 -0.012 0.000 1.245 143 H CB 0.211 29.972 29.762 -0.002 0.000 1.440 143 H HN 0.075 nan 8.280 nan 0.000 0.540 144 K N 0.984 121.430 120.400 0.078 0.000 3.278 144 K HA -0.124 4.196 4.320 0.001 0.000 0.270 144 K C -2.688 173.959 176.600 0.079 0.000 0.955 144 K CA 0.156 56.473 56.287 0.050 0.000 0.723 144 K CB -1.123 31.398 32.500 0.034 0.000 1.382 144 K HN 0.416 nan 8.250 nan 0.000 0.461 145 P HA 0.037 nan 4.420 nan 0.000 0.276 145 P C 0.606 177.954 177.300 0.081 0.000 1.244 145 P CA -0.274 62.874 63.100 0.079 0.000 0.801 145 P CB 1.407 33.148 31.700 0.068 0.000 1.006 146 S N -0.121 115.624 115.700 0.076 0.000 2.501 146 S HA 0.121 4.591 4.470 0.001 0.000 0.220 146 S C 0.632 175.288 174.600 0.094 0.000 0.997 146 S CA 0.156 58.405 58.200 0.082 0.000 0.919 146 S CB -0.234 63.007 63.200 0.067 0.000 0.778 146 S HN 0.285 nan 8.310 nan 0.000 0.523 147 V N 1.833 121.803 119.914 0.092 0.000 2.760 147 V HA 0.633 4.753 4.120 0.001 0.000 0.309 147 V C -1.144 175.013 176.094 0.105 0.000 1.077 147 V CA -0.906 61.459 62.300 0.108 0.000 0.910 147 V CB 1.809 33.706 31.823 0.122 0.000 1.008 147 V HN 0.430 nan 8.190 nan 0.000 0.424 148 L N 4.488 125.772 121.223 0.102 0.000 2.341 148 L HA 0.750 5.090 4.340 0.001 0.000 0.278 148 L C -1.359 175.585 176.870 0.123 0.000 1.005 148 L CA -0.228 54.669 54.840 0.095 0.000 0.818 148 L CB 1.496 43.584 42.059 0.048 0.000 1.259 148 L HN 0.575 nan 8.230 nan 0.000 0.418 149 F N 5.794 125.748 119.950 0.007 0.000 2.449 149 F HA 0.727 5.256 4.527 0.002 0.000 0.342 149 F C -1.491 174.301 175.800 -0.012 0.000 1.127 149 F CA -0.590 57.412 58.000 0.003 0.000 0.975 149 F CB 1.165 40.178 39.000 0.023 0.000 1.146 149 F HN 0.383 nan 8.300 nan 0.000 0.444 150 L N 4.554 125.536 121.223 -0.402 0.000 2.370 150 L HA 0.561 4.901 4.340 0.001 0.000 0.266 150 L C -0.522 176.109 176.870 -0.397 0.000 1.002 150 L CA -0.882 53.817 54.840 -0.235 0.000 0.818 150 L CB 2.551 44.500 42.059 -0.184 0.000 1.325 150 L HN 0.457 nan 8.230 nan 0.000 0.418 151 T N 0.623 115.096 114.554 -0.135 0.000 2.770 151 T HA 0.129 4.479 4.350 0.001 0.000 0.297 151 T C 0.606 175.216 174.700 -0.149 0.000 0.997 151 T CA -0.235 61.779 62.100 -0.142 0.000 0.949 151 T CB 1.667 70.575 68.868 0.067 0.000 0.941 151 T HN 0.634 nan 8.240 nan 0.000 0.457 152 Q N 3.247 122.911 119.800 -0.226 0.000 2.050 152 Q HA -0.006 4.335 4.340 0.001 0.000 0.202 152 Q C 0.963 176.893 176.000 -0.117 0.000 0.980 152 Q CA 1.119 56.821 55.803 -0.169 0.000 0.840 152 Q CB -0.003 28.622 28.738 -0.187 0.000 0.898 152 Q HN 0.733 nan 8.270 nan 0.000 0.424 153 G N 1.409 110.125 108.800 -0.141 0.000 2.671 153 G HA2 0.141 4.102 3.960 0.001 0.000 0.318 153 G HA3 0.141 4.102 3.960 0.001 0.000 0.318 153 G C -1.625 173.248 174.900 -0.046 0.000 1.250 153 G CA -0.524 44.525 45.100 -0.084 0.000 1.028 153 G HN 0.180 nan 8.290 nan 0.000 0.501 154 D N 2.589 123.021 120.400 0.054 0.000 2.365 154 D HA 0.077 4.717 4.640 0.001 0.000 0.237 154 D C 1.658 178.093 176.300 0.226 0.000 1.190 154 D CA -0.171 53.958 54.000 0.214 0.000 0.867 154 D CB 1.210 42.145 40.800 0.226 0.000 1.050 154 D HN 0.322 nan 8.370 nan 0.000 0.491 155 S N 1.719 117.606 115.700 0.312 0.000 2.515 155 S HA -0.164 4.306 4.470 0.001 0.000 0.231 155 S C 1.846 176.561 174.600 0.193 0.000 0.987 155 S CA 0.905 59.249 58.200 0.239 0.000 0.936 155 S CB -0.109 63.242 63.200 0.251 0.000 0.766 155 S HN 0.430 nan 8.310 nan 0.000 0.528 156 S N 1.998 117.814 115.700 0.194 0.000 2.414 156 S HA -0.069 4.402 4.470 0.001 0.000 0.227 156 S C 1.856 176.420 174.600 -0.060 0.000 1.022 156 S CA 1.046 59.242 58.200 -0.007 0.000 0.958 156 S CB -1.020 62.120 63.200 -0.100 0.000 0.797 156 S HN 0.750 nan 8.310 nan 0.000 0.493 157 T N -3.420 111.156 114.554 0.037 0.000 2.985 157 T HA 0.508 4.859 4.350 0.001 0.000 0.254 157 T C 1.431 176.218 174.700 0.146 0.000 1.021 157 T CA 0.487 62.638 62.100 0.084 0.000 0.957 157 T CB -0.055 68.941 68.868 0.213 0.000 1.047 157 T HN 1.251 nan 8.240 nan 0.000 0.511 158 G N 1.119 109.981 108.800 0.104 0.000 2.225 158 G HA2 -0.166 3.795 3.960 0.001 0.000 0.264 158 G HA3 -0.166 3.795 3.960 0.001 0.000 0.264 158 G C -0.135 174.824 174.900 0.097 0.000 1.060 158 G CA 0.051 45.210 45.100 0.099 0.000 0.833 158 G HN 0.717 nan 8.290 nan 0.000 0.498 159 V N 0.558 120.527 119.914 0.092 0.000 2.459 159 V HA 0.675 4.796 4.120 0.001 0.000 0.295 159 V C 0.246 176.363 176.094 0.037 0.000 1.029 159 V CA -0.953 61.387 62.300 0.067 0.000 0.874 159 V CB 1.757 33.627 31.823 0.079 0.000 0.985 159 V HN 0.477 nan 8.190 nan 0.000 0.438 160 L N 4.890 126.124 121.223 0.018 0.000 2.272 160 L HA 0.578 4.918 4.340 0.001 0.000 0.289 160 L C -0.152 176.702 176.870 -0.025 0.000 1.032 160 L CA -0.112 54.724 54.840 -0.006 0.000 0.810 160 L CB 1.453 43.514 42.059 0.002 0.000 1.205 160 L HN 0.753 nan 8.230 nan 0.000 0.422 161 Q N 3.546 123.318 119.800 -0.046 0.000 2.294 161 Q HA 0.550 4.891 4.340 0.001 0.000 0.257 161 Q C 0.056 175.987 176.000 -0.113 0.000 0.955 161 Q CA -0.011 55.751 55.803 -0.068 0.000 0.936 161 Q CB 1.380 30.076 28.738 -0.071 0.000 1.188 161 Q HN 0.844 nan 8.270 nan 0.000 0.420 162 G N 3.473 112.195 108.800 -0.130 0.000 2.491 162 G HA2 0.342 4.302 3.960 0.001 0.000 0.242 162 G HA3 0.342 4.302 3.960 0.001 0.000 0.242 162 G C -0.061 174.668 174.900 -0.285 0.000 1.266 162 G CA -0.342 44.632 45.100 -0.209 0.000 0.844 162 G HN 0.782 nan 8.290 nan 0.000 0.571 163 L N 0.562 121.491 121.223 -0.490 0.000 3.039 163 L HA 0.214 4.555 4.340 0.001 0.000 0.269 163 L C 0.726 177.199 176.870 -0.662 0.000 1.169 163 L CA -0.079 54.444 54.840 -0.529 0.000 0.986 163 L CB 0.225 42.000 42.059 -0.473 0.000 1.377 163 L HN 0.496 nan 8.230 nan 0.000 0.575 164 E N 1.259 120.988 120.200 -0.784 0.000 2.415 164 E HA 0.197 4.548 4.350 0.001 0.000 0.263 164 E C 1.062 177.466 176.600 -0.326 0.000 0.995 164 E CA 0.780 56.796 56.400 -0.640 0.000 0.915 164 E CB 0.666 30.074 29.700 -0.486 0.000 0.951 164 E HN 0.329 nan 8.360 nan 0.000 0.449 165 G N 2.088 110.752 108.800 -0.226 0.000 2.225 165 G HA2 -0.378 3.583 3.960 0.001 0.000 0.254 165 G HA3 -0.378 3.583 3.960 0.001 0.000 0.254 165 G C 0.897 175.722 174.900 -0.125 0.000 0.988 165 G CA 0.444 45.465 45.100 -0.131 0.000 0.625 165 G HN 0.553 nan 8.290 nan 0.000 0.527 166 V N 1.290 121.107 119.914 -0.161 0.000 2.379 166 V HA 0.288 4.408 4.120 0.001 0.000 0.245 166 V C 2.641 178.641 176.094 -0.158 0.000 1.044 166 V CA 2.710 64.929 62.300 -0.136 0.000 1.036 166 V CB -0.821 30.922 31.823 -0.133 0.000 0.664 166 V HN 1.027 nan 8.190 nan 0.000 0.453 167 G N -0.277 108.412 108.800 -0.185 0.000 2.446 167 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 167 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 167 G C 1.824 176.426 174.900 -0.498 0.000 1.168 167 G CA 1.352 46.241 45.100 -0.351 0.000 0.771 167 G HN 0.902 nan 8.290 nan 0.000 0.551 168 A N 0.500 123.194 122.820 -0.210 0.000 1.892 168 A HA -0.045 4.275 4.320 0.001 0.000 0.218 168 A C 2.396 179.928 177.584 -0.088 0.000 1.188 168 A CA 1.920 53.898 52.037 -0.098 0.000 0.631 168 A CB -0.585 18.395 19.000 -0.034 0.000 0.822 168 A HN 0.500 nan 8.150 nan 0.000 0.447 169 L N -0.189 120.990 121.223 -0.074 0.000 2.017 169 L HA -0.176 4.165 4.340 0.001 0.000 0.208 169 L C 2.528 179.433 176.870 0.058 0.000 1.073 169 L CA 2.193 57.038 54.840 0.007 0.000 0.745 169 L CB -0.999 41.074 42.059 0.023 0.000 0.894 169 L HN 0.486 nan 8.230 nan 0.000 0.432 170 C N -0.351 118.927 119.300 -0.038 0.000 2.401 170 C HA -0.201 4.259 4.460 0.001 0.000 0.276 170 C C 2.618 177.672 174.990 0.107 0.000 1.233 170 C CA 0.953 59.978 59.018 0.013 0.000 1.753 170 C CB -1.466 26.214 27.740 -0.100 0.000 2.029 170 C HN 0.640 nan 8.230 nan 0.000 0.478 171 H N 0.146 119.238 119.070 0.036 0.000 2.524 171 H HA -0.038 4.518 4.556 -0.000 0.000 0.282 171 H C 2.154 177.455 175.328 -0.046 0.000 1.016 171 H CA 0.879 56.935 56.048 0.013 0.000 1.270 171 H CB -0.622 29.151 29.762 0.018 0.000 1.394 171 H HN 0.650 nan 8.280 nan 0.000 0.568 172 Q N -0.110 119.672 119.800 -0.029 0.000 2.364 172 Q HA -0.083 4.258 4.340 0.001 0.000 0.207 172 Q C 0.417 176.140 176.000 -0.462 0.000 0.970 172 Q CA 0.984 56.615 55.803 -0.287 0.000 0.888 172 Q CB 0.132 28.590 28.738 -0.466 0.000 0.951 172 Q HN 0.667 nan 8.270 nan 0.000 0.469 173 H N -1.236 117.877 119.070 0.070 0.000 2.575 173 H HA 0.236 4.793 4.556 0.001 0.000 0.256 173 H C -0.821 174.549 175.328 0.070 0.000 1.162 173 H CA -0.519 55.564 56.048 0.058 0.000 0.969 173 H CB 0.207 29.996 29.762 0.044 0.000 1.796 173 H HN 0.194 nan 8.280 nan 0.000 0.607 174 N N 0.362 119.146 118.700 0.140 0.000 2.714 174 N HA -0.225 4.515 4.740 0.001 0.000 0.252 174 N C -0.982 174.610 175.510 0.137 0.000 1.014 174 N CA 0.631 53.752 53.050 0.118 0.000 0.735 174 N CB -1.054 37.484 38.487 0.086 0.000 0.924 174 N HN 0.383 nan 8.380 nan 0.000 0.540 175 C N 0.645 120.054 119.300 0.182 0.000 2.507 175 C HA 0.653 5.113 4.460 0.001 0.000 0.319 175 C C 0.039 175.159 174.990 0.217 0.000 1.208 175 C CA -0.940 58.178 59.018 0.166 0.000 1.619 175 C CB 0.507 28.335 27.740 0.146 0.000 2.230 175 C HN 0.347 nan 8.230 nan 0.000 0.492 176 L N 4.521 125.848 121.223 0.174 0.000 2.379 176 L HA 0.560 4.901 4.340 0.001 0.000 0.269 176 L C -0.373 176.579 176.870 0.137 0.000 1.084 176 L CA -0.639 54.318 54.840 0.195 0.000 0.802 176 L CB 1.297 43.449 42.059 0.154 0.000 1.175 176 L HN 0.504 nan 8.230 nan 0.000 0.448 177 L N 3.998 125.292 121.223 0.117 0.000 2.319 177 L HA 0.554 4.895 4.340 0.001 0.000 0.281 177 L C -0.653 176.197 176.870 -0.034 0.000 1.005 177 L CA 0.063 54.909 54.840 0.011 0.000 0.828 177 L CB 1.075 43.103 42.059 -0.053 0.000 1.227 177 L HN 0.326 nan 8.230 nan 0.000 0.415 178 I N 5.642 126.157 120.570 -0.092 0.000 2.404 178 I HA 0.552 4.723 4.170 0.001 0.000 0.293 178 I C -0.837 174.961 176.117 -0.533 0.000 0.992 178 I CA -0.932 60.245 61.300 -0.206 0.000 1.149 178 I CB 1.934 39.917 38.000 -0.028 0.000 1.315 178 I HN 0.257 nan 8.210 nan 0.000 0.446 179 V N 4.415 123.993 119.914 -0.560 0.000 2.577 179 V HA 0.238 4.358 4.120 0.001 0.000 0.303 179 V C -0.495 175.105 176.094 -0.823 0.000 1.042 179 V CA -0.684 61.218 62.300 -0.664 0.000 0.872 179 V CB 2.095 33.654 31.823 -0.441 0.000 0.998 179 V HN 0.679 nan 8.190 nan 0.000 0.423 180 D N 3.473 123.328 120.400 -0.908 0.000 2.317 180 D HA 0.196 4.836 4.640 0.001 0.000 0.252 180 D C 0.749 176.591 176.300 -0.764 0.000 1.174 180 D CA 0.086 53.446 54.000 -1.066 0.000 0.866 180 D CB 1.930 42.378 40.800 -0.587 0.000 1.127 180 D HN 0.744 nan 8.370 nan 0.000 0.467 181 T N 0.474 114.548 114.554 -0.799 0.000 3.296 181 T HA 0.124 4.475 4.350 0.001 0.000 0.285 181 T C 1.631 176.086 174.700 -0.409 0.000 1.014 181 T CA -0.304 61.483 62.100 -0.522 0.000 0.920 181 T CB 0.001 68.564 68.868 -0.510 0.000 1.143 181 T HN 0.130 nan 8.240 nan 0.000 0.522 182 V N 1.608 121.260 119.914 -0.437 0.000 2.287 182 V HA -0.123 3.997 4.120 0.001 0.000 0.248 182 V C 3.064 179.022 176.094 -0.226 0.000 1.053 182 V CA 2.412 64.539 62.300 -0.287 0.000 1.027 182 V CB -1.072 30.569 31.823 -0.304 0.000 0.646 182 V HN 0.756 nan 8.190 nan 0.000 0.447 183 A N -0.245 122.426 122.820 -0.249 0.000 2.081 183 A HA -0.026 4.294 4.320 0.001 0.000 0.214 183 A C 2.347 179.839 177.584 -0.154 0.000 1.158 183 A CA 1.358 53.297 52.037 -0.164 0.000 0.724 183 A CB -0.244 18.678 19.000 -0.129 0.000 0.826 183 A HN 0.653 nan 8.150 nan 0.000 0.463 184 S N -1.067 114.519 115.700 -0.189 0.000 2.475 184 S HA 0.230 4.700 4.470 0.001 0.000 0.224 184 S C 0.521 175.003 174.600 -0.197 0.000 1.042 184 S CA -0.270 57.828 58.200 -0.171 0.000 0.935 184 S CB -0.631 62.472 63.200 -0.161 0.000 0.801 184 S HN 0.276 nan 8.310 nan 0.000 0.509 185 L N 3.094 124.187 121.223 -0.217 0.000 2.540 185 L HA 0.465 4.805 4.340 0.001 0.000 0.276 185 L C 1.347 178.086 176.870 -0.218 0.000 1.212 185 L CA 1.723 56.435 54.840 -0.213 0.000 0.893 185 L CB 0.016 41.973 42.059 -0.170 0.000 1.138 185 L HN 0.588 nan 8.230 nan 0.000 0.491 186 G N 2.756 111.418 108.800 -0.229 0.000 2.225 186 G HA2 -0.272 3.689 3.960 0.001 0.000 0.254 186 G HA3 -0.272 3.689 3.960 0.001 0.000 0.254 186 G C 0.770 175.447 174.900 -0.372 0.000 0.988 186 G CA 0.363 45.310 45.100 -0.255 0.000 0.625 186 G HN 1.269 nan 8.290 nan 0.000 0.527 187 G N -0.648 107.947 108.800 -0.342 0.000 3.228 187 G HA2 0.756 4.716 3.960 0.001 0.000 0.245 187 G HA3 0.756 4.716 3.960 0.001 0.000 0.245 187 G C 0.263 175.105 174.900 -0.098 0.000 1.051 187 G CA 1.601 46.538 45.100 -0.273 0.000 0.809 187 G HN 1.786 nan 8.290 nan 0.000 0.531 188 A N -0.116 122.642 122.820 -0.103 0.000 2.606 188 A HA 0.788 5.109 4.320 0.001 0.000 0.293 188 A C -3.129 174.421 177.584 -0.058 0.000 1.082 188 A CA -1.207 50.807 52.037 -0.038 0.000 0.685 188 A CB 1.047 20.038 19.000 -0.014 0.000 1.284 188 A HN -0.037 nan 8.150 nan 0.000 0.408 189 P HA 0.391 nan 4.420 nan 0.000 0.266 189 P C -0.685 176.546 177.300 -0.114 0.000 1.195 189 P CA 0.297 63.382 63.100 -0.025 0.000 0.768 189 P CB 0.323 32.199 31.700 0.292 0.000 0.838 190 M N 4.168 123.364 119.600 -0.674 0.000 2.277 190 M HA 0.509 4.990 4.480 0.001 0.000 0.282 190 M C -2.250 173.182 176.300 -1.445 0.000 1.074 190 M CA -0.683 54.103 55.300 -0.856 0.000 0.954 190 M CB 0.947 33.248 32.600 -0.499 0.000 1.672 190 M HN 0.070 nan 8.290 nan 0.000 0.471 191 F N 5.560 124.665 119.950 -1.408 0.000 2.676 191 F HA 0.380 4.906 4.527 -0.001 0.000 0.371 191 F C 1.035 176.407 175.800 -0.712 0.000 1.141 191 F CA -0.492 56.900 58.000 -1.014 0.000 1.133 191 F CB 1.369 39.672 39.000 -1.163 0.000 1.376 191 F HN 0.765 nan 8.300 nan 0.000 0.491 192 M N 0.775 120.189 119.600 -0.311 0.000 2.065 192 M HA -0.213 4.268 4.480 0.001 0.000 0.259 192 M C 1.198 177.469 176.300 -0.048 0.000 1.069 192 M CA 2.181 57.380 55.300 -0.170 0.000 1.110 192 M CB 0.079 32.581 32.600 -0.163 0.000 1.328 192 M HN 0.443 nan 8.290 nan 0.000 0.405 193 D N -0.646 119.733 120.400 -0.034 0.000 2.123 193 D HA -0.119 4.521 4.640 0.001 0.000 0.200 193 D C 2.007 178.332 176.300 0.042 0.000 0.976 193 D CA 0.978 54.991 54.000 0.021 0.000 0.831 193 D CB -0.454 40.358 40.800 0.020 0.000 0.974 193 D HN 0.364 nan 8.370 nan 0.000 0.469 194 R N -0.110 120.386 120.500 -0.007 0.000 2.096 194 R HA -0.127 4.214 4.340 0.001 0.000 0.235 194 R C 1.015 177.442 176.300 0.210 0.000 1.127 194 R CA 0.985 57.096 56.100 0.019 0.000 0.968 194 R CB -0.095 30.129 30.300 -0.126 0.000 0.861 194 R HN 0.213 nan 8.270 nan 0.000 0.440 195 W N 1.290 122.605 121.300 0.025 0.000 3.345 195 W HA 0.179 4.842 4.660 0.005 0.000 0.282 195 W C -0.196 176.305 176.519 -0.030 0.000 1.302 195 W CA -0.213 57.125 57.345 -0.011 0.000 1.724 195 W CB -0.398 29.053 29.460 -0.016 0.000 1.104 195 W HN 0.202 nan 8.180 nan 0.000 0.694 196 E N -0.283 120.037 120.200 0.200 0.000 2.389 196 E HA -0.248 4.102 4.350 0.001 0.000 0.243 196 E C -0.132 176.559 176.600 0.152 0.000 1.154 196 E CA 0.278 56.786 56.400 0.181 0.000 0.723 196 E CB -1.940 27.846 29.700 0.144 0.000 1.261 196 E HN 0.235 nan 8.360 nan 0.000 0.390 197 I N 0.932 121.569 120.570 0.112 0.000 2.395 197 I HA 0.035 4.205 4.170 0.001 0.000 0.289 197 I C 1.458 177.609 176.117 0.056 0.000 1.023 197 I CA -0.090 61.234 61.300 0.040 0.000 1.350 197 I CB 0.786 38.764 38.000 -0.036 0.000 1.409 197 I HN 0.022 nan 8.210 nan 0.000 0.507 198 D N 4.936 125.377 120.400 0.068 0.000 2.301 198 D HA 0.188 4.829 4.640 0.001 0.000 0.206 198 D C 0.343 176.661 176.300 0.029 0.000 0.979 198 D CA 0.605 54.665 54.000 0.100 0.000 0.874 198 D CB 0.699 41.601 40.800 0.169 0.000 0.968 198 D HN 0.563 nan 8.370 nan 0.000 0.510 199 A N 0.444 123.209 122.820 -0.091 0.000 2.517 199 A HA 0.690 5.010 4.320 0.001 0.000 0.297 199 A C -1.189 176.192 177.584 -0.340 0.000 1.050 199 A CA -0.523 51.337 52.037 -0.295 0.000 0.694 199 A CB 2.164 21.026 19.000 -0.231 0.000 1.277 199 A HN 0.057 nan 8.150 nan 0.000 0.400 200 M N 1.976 121.313 119.600 -0.439 0.000 2.471 200 M HA 0.685 5.165 4.480 0.001 0.000 0.284 200 M C -2.157 173.916 176.300 -0.379 0.000 1.203 200 M CA -0.565 54.436 55.300 -0.500 0.000 0.915 200 M CB 2.219 34.409 32.600 -0.682 0.000 1.734 200 M HN 1.098 nan 8.290 nan 0.000 0.485 201 Y N -0.813 119.218 120.300 -0.447 0.000 2.588 201 Y HA 0.913 5.463 4.550 0.001 0.000 0.343 201 Y C -1.054 174.710 175.900 -0.226 0.000 1.065 201 Y CA -0.826 57.128 58.100 -0.242 0.000 1.038 201 Y CB 1.695 40.022 38.460 -0.223 0.000 1.297 201 Y HN 0.664 nan 8.280 nan 0.000 0.467 202 T N -0.045 114.559 114.554 0.083 0.000 2.804 202 T HA 0.770 5.120 4.350 0.001 0.000 0.290 202 T C -0.545 174.189 174.700 0.056 0.000 1.099 202 T CA -0.300 61.786 62.100 -0.024 0.000 1.011 202 T CB 1.425 70.312 68.868 0.031 0.000 1.291 202 T HN 1.265 nan 8.240 nan 0.000 0.523 203 G N 0.386 109.183 108.800 -0.006 0.000 2.417 203 G HA2 0.472 4.432 3.960 0.001 0.000 0.334 203 G HA3 0.472 4.432 3.960 0.001 0.000 0.334 203 G C 1.007 175.918 174.900 0.018 0.000 1.150 203 G CA 0.073 45.180 45.100 0.012 0.000 0.923 203 G HN 0.796 nan 8.290 nan 0.000 0.485 204 S N -0.170 115.551 115.700 0.036 0.000 2.436 204 S HA -0.039 4.432 4.470 0.001 0.000 0.228 204 S C 1.228 175.850 174.600 0.037 0.000 1.014 204 S CA 0.692 58.916 58.200 0.040 0.000 0.950 204 S CB -0.220 63.015 63.200 0.058 0.000 0.784 204 S HN 0.793 nan 8.310 nan 0.000 0.504 208 L N 1.937 123.164 121.223 0.007 0.000 2.093 208 L HA 0.304 4.645 4.340 0.001 0.000 0.208 208 L C 2.034 178.928 176.870 0.040 0.000 1.085 208 L CA 2.547 57.402 54.840 0.025 0.000 0.755 208 L CB -0.971 41.099 42.059 0.019 0.000 0.904 208 L HN 0.677 nan 8.230 nan 0.000 0.435 209 G N -1.367 107.457 108.800 0.041 0.000 2.179 209 G HA2 -0.233 3.727 3.960 0.001 0.000 0.257 209 G HA3 -0.233 3.727 3.960 0.001 0.000 0.257 209 G C 0.549 175.477 174.900 0.048 0.000 1.010 209 G CA 0.349 45.477 45.100 0.046 0.000 0.736 209 G HN 0.713 nan 8.290 nan 0.000 0.513 210 A N 0.410 123.259 122.820 0.048 0.000 2.296 210 A HA 0.781 5.101 4.320 0.001 0.000 0.264 210 A C -1.064 176.555 177.584 0.059 0.000 1.097 210 A CA -0.680 51.390 52.037 0.056 0.000 0.811 210 A CB 0.421 19.456 19.000 0.058 0.000 1.072 210 A HN 0.286 nan 8.150 nan 0.000 0.495 211 P HA 0.199 nan 4.420 nan 0.000 0.269 211 P C -2.622 174.721 177.300 0.071 0.000 1.215 211 P CA -0.928 62.212 63.100 0.067 0.000 0.780 211 P CB -0.555 31.187 31.700 0.069 0.000 0.898 212 P HA 0.090 nan 4.420 nan 0.000 0.270 212 P C 0.984 178.341 177.300 0.095 0.000 1.227 212 P CA 0.927 64.078 63.100 0.084 0.000 0.788 212 P CB -0.041 31.712 31.700 0.089 0.000 0.926 213 G N -0.712 108.154 108.800 0.109 0.000 2.184 213 G HA2 -0.128 3.833 3.960 0.001 0.000 0.206 213 G HA3 -0.128 3.833 3.960 0.001 0.000 0.206 213 G C -0.359 174.631 174.900 0.149 0.000 0.995 213 G CA -0.128 45.051 45.100 0.131 0.000 0.651 213 G HN 0.453 nan 8.290 nan 0.000 0.511 214 I N 0.500 121.147 120.570 0.129 0.000 2.569 214 I HA 0.716 4.886 4.170 0.001 0.000 0.290 214 I C -0.182 175.991 176.117 0.093 0.000 1.088 214 I CA -0.806 60.577 61.300 0.139 0.000 1.047 214 I CB 2.211 40.299 38.000 0.146 0.000 1.237 214 I HN 0.214 nan 8.210 nan 0.000 0.421 215 T N 3.902 118.498 114.554 0.070 0.000 2.847 215 T HA 0.656 5.006 4.350 0.001 0.000 0.291 215 T C -2.911 171.765 174.700 -0.040 0.000 0.998 215 T CA -2.169 59.947 62.100 0.027 0.000 0.967 215 T CB 1.639 70.525 68.868 0.031 0.000 0.954 215 T HN 0.293 nan 8.240 nan 0.000 0.441 216 P HA 0.374 nan 4.420 nan 0.000 0.268 216 P C -0.926 176.329 177.300 -0.074 0.000 1.204 216 P CA -0.295 62.700 63.100 -0.175 0.000 0.768 216 P CB 0.800 32.364 31.700 -0.226 0.000 0.842 217 V N 1.992 121.732 119.914 -0.290 0.000 2.971 217 V HA 0.646 4.766 4.120 0.001 0.000 0.309 217 V C -0.367 175.450 176.094 -0.461 0.000 1.130 217 V CA -0.508 61.607 62.300 -0.309 0.000 0.964 217 V CB 2.354 33.892 31.823 -0.475 0.000 1.029 217 V HN 0.513 nan 8.190 nan 0.000 0.427 218 S N 2.089 117.574 115.700 -0.359 0.000 2.540 218 S HA 0.871 5.342 4.470 0.001 0.000 0.275 218 S C -1.812 172.490 174.600 -0.495 0.000 1.123 218 S CA -0.310 57.713 58.200 -0.295 0.000 0.907 218 S CB 1.137 64.376 63.200 0.064 0.000 1.081 218 S HN 0.427 nan 8.310 nan 0.000 0.476 219 F N 2.445 122.361 119.950 -0.057 0.000 2.529 219 F HA 0.484 5.011 4.527 0.000 0.000 0.320 219 F C 0.840 176.674 175.800 0.057 0.000 1.118 219 F CA -0.605 57.401 58.000 0.011 0.000 0.915 219 F CB 2.169 41.194 39.000 0.042 0.000 1.161 219 F HN 0.611 nan 8.300 nan 0.000 0.445 220 S N 1.436 117.273 115.700 0.227 0.000 2.624 220 S HA 0.066 4.536 4.470 0.001 0.000 0.263 220 S C 1.289 176.013 174.600 0.206 0.000 1.287 220 S CA -0.363 57.948 58.200 0.185 0.000 0.990 220 S CB 0.543 63.829 63.200 0.144 0.000 0.950 220 S HN 0.858 nan 8.310 nan 0.000 0.561 221 H N 1.420 120.550 119.070 0.100 0.000 2.387 221 H HA -0.077 4.480 4.556 0.003 0.000 0.299 221 H C 2.015 177.374 175.328 0.053 0.000 1.099 221 H CA 1.968 58.064 56.048 0.079 0.000 1.315 221 H CB -0.081 29.713 29.762 0.054 0.000 1.380 221 H HN 0.671 nan 8.280 nan 0.000 0.513 222 R N -0.004 120.524 120.500 0.047 0.000 2.096 222 R HA -0.084 4.257 4.340 0.001 0.000 0.235 222 R C 2.621 178.911 176.300 -0.016 0.000 1.127 222 R CA 1.075 57.155 56.100 -0.033 0.000 0.968 222 R CB -0.205 30.053 30.300 -0.069 0.000 0.861 222 R HN 0.326 nan 8.270 nan 0.000 0.440 223 A N 0.519 123.380 122.820 0.068 0.000 1.898 223 A HA -0.088 4.232 4.320 0.001 0.000 0.216 223 A C 2.326 179.944 177.584 0.057 0.000 1.181 223 A CA 1.168 53.284 52.037 0.132 0.000 0.620 223 A CB -0.419 18.768 19.000 0.312 0.000 0.819 223 A HN 0.107 nan 8.150 nan 0.000 0.442 224 V N 0.400 120.315 119.914 0.003 0.000 2.343 224 V HA -0.226 3.894 4.120 0.001 0.000 0.247 224 V C 2.563 178.596 176.094 -0.101 0.000 1.051 224 V CA 2.112 64.358 62.300 -0.090 0.000 1.036 224 V CB -0.754 31.010 31.823 -0.098 0.000 0.654 224 V HN 0.498 nan 8.190 nan 0.000 0.451 225 E N 0.219 120.306 120.200 -0.189 0.000 2.097 225 E HA -0.269 4.082 4.350 0.001 0.000 0.196 225 E C 2.302 178.868 176.600 -0.056 0.000 1.000 225 E CA 1.581 57.887 56.400 -0.157 0.000 0.804 225 E CB -0.399 29.179 29.700 -0.204 0.000 0.740 225 E HN 0.482 nan 8.360 nan 0.000 0.454 226 R N 0.339 120.827 120.500 -0.021 0.000 2.083 226 R HA -0.195 4.145 4.340 0.001 0.000 0.237 226 R C 2.307 178.611 176.300 0.006 0.000 1.137 226 R CA 1.571 57.675 56.100 0.006 0.000 0.951 226 R CB -1.127 29.196 30.300 0.039 0.000 0.851 226 R HN 0.268 nan 8.270 nan 0.000 0.434 227 Y N 1.098 121.335 120.300 -0.104 0.000 2.128 227 Y HA -0.207 4.344 4.550 0.002 0.000 0.284 227 Y C 1.640 177.470 175.900 -0.117 0.000 1.154 227 Y CA 2.204 60.228 58.100 -0.127 0.000 1.149 227 Y CB -0.080 38.263 38.460 -0.196 0.000 0.976 227 Y HN 0.065 nan 8.280 nan 0.000 0.505 228 K N 0.107 120.547 120.400 0.067 0.000 2.280 228 K HA -0.163 4.158 4.320 0.001 0.000 0.202 228 K C 1.795 178.344 176.600 -0.084 0.000 1.047 228 K CA 1.545 57.825 56.287 -0.012 0.000 0.942 228 K CB -0.161 32.334 32.500 -0.009 0.000 0.739 228 K HN 0.513 nan 8.250 nan 0.000 0.457 229 R N 0.748 121.199 120.500 -0.081 0.000 2.317 229 R HA 0.119 4.460 4.340 0.001 0.000 0.208 229 R C -0.032 176.212 176.300 -0.093 0.000 0.914 229 R CA -0.198 55.859 56.100 -0.072 0.000 1.060 229 R CB 0.012 30.287 30.300 -0.043 0.000 1.015 229 R HN -0.084 nan 8.270 nan 0.000 0.498 230 R N 1.271 121.678 120.500 -0.156 0.000 2.640 230 R HA 0.005 4.346 4.340 0.001 0.000 0.270 230 R C -0.072 176.150 176.300 -0.130 0.000 1.024 230 R CA 0.438 56.437 56.100 -0.167 0.000 1.085 230 R CB 0.288 30.413 30.300 -0.292 0.000 0.963 230 R HN 0.379 nan 8.270 nan 0.000 0.426 231 N N -0.401 118.246 118.700 -0.089 0.000 2.373 231 N HA -0.049 4.692 4.740 0.001 0.000 0.181 231 N C -0.300 175.174 175.510 -0.061 0.000 1.082 231 N CA 0.565 53.577 53.050 -0.063 0.000 0.885 231 N CB 0.563 39.027 38.487 -0.038 0.000 0.977 231 N HN 0.630 nan 8.380 nan 0.000 0.462 232 T N -2.465 112.044 114.554 -0.075 0.000 2.906 232 T HA 0.340 4.691 4.350 0.001 0.000 0.295 232 T C -0.616 174.032 174.700 -0.087 0.000 1.061 232 T CA -1.097 60.968 62.100 -0.058 0.000 1.000 232 T CB 2.178 71.030 68.868 -0.027 0.000 1.103 232 T HN -0.252 nan 8.240 nan 0.000 0.486 233 K N 1.753 122.119 120.400 -0.055 0.000 2.414 233 K HA 0.230 4.551 4.320 0.001 0.000 0.272 233 K C 0.969 177.556 176.600 -0.021 0.000 0.993 233 K CA -0.257 56.003 56.287 -0.046 0.000 0.964 233 K CB 0.856 33.365 32.500 0.014 0.000 0.925 233 K HN 0.747 nan 8.250 nan 0.000 0.487 234 V N 0.393 120.299 119.914 -0.013 0.000 2.901 234 V HA -0.061 4.060 4.120 0.001 0.000 0.307 234 V C 1.153 177.304 176.094 0.094 0.000 1.084 234 V CA 0.190 62.514 62.300 0.040 0.000 1.184 234 V CB 0.333 32.212 31.823 0.094 0.000 0.941 234 V HN 0.703 nan 8.190 nan 0.000 0.493 235 K N 2.602 123.074 120.400 0.120 0.000 2.283 235 K HA 0.108 4.429 4.320 0.001 0.000 0.202 235 K C 0.541 177.249 176.600 0.180 0.000 1.048 235 K CA 1.373 57.760 56.287 0.167 0.000 0.948 235 K CB 0.191 32.841 32.500 0.250 0.000 0.742 235 K HN 0.766 nan 8.250 nan 0.000 0.458 236 V N 0.048 120.081 119.914 0.200 0.000 2.409 236 V HA 0.114 4.235 4.120 0.001 0.000 0.290 236 V C 0.485 176.666 176.094 0.144 0.000 1.017 236 V CA -0.927 61.449 62.300 0.128 0.000 0.841 236 V CB 0.980 32.795 31.823 -0.013 0.000 1.003 236 V HN 0.321 nan 8.190 nan 0.000 0.426 237 Y N 6.272 126.596 120.300 0.041 0.000 2.139 237 Y HA -0.302 4.249 4.550 0.002 0.000 0.282 237 Y C 1.824 177.832 175.900 0.180 0.000 1.179 237 Y CA 2.896 61.053 58.100 0.094 0.000 1.161 237 Y CB -0.303 38.175 38.460 0.030 0.000 0.970 237 Y HN 0.795 nan 8.280 nan 0.000 0.511 238 Y N -0.803 119.455 120.300 -0.070 0.000 2.315 238 Y HA -0.270 4.281 4.550 0.002 0.000 0.288 238 Y C 1.123 176.976 175.900 -0.078 0.000 1.154 238 Y CA 1.900 59.866 58.100 -0.223 0.000 1.229 238 Y CB -0.556 37.582 38.460 -0.538 0.000 0.980 238 Y HN 0.303 nan 8.280 nan 0.000 0.540 239 W N -0.589 120.785 121.300 0.123 0.000 3.220 239 W HA 0.119 4.780 4.660 0.001 0.000 0.328 239 W C 0.396 176.906 176.519 -0.015 0.000 1.205 239 W CA -0.541 56.834 57.345 0.051 0.000 1.773 239 W CB 0.223 29.753 29.460 0.117 0.000 1.086 239 W HN -0.232 nan 8.180 nan 0.000 0.622 240 D N 2.490 122.959 120.400 0.114 0.000 2.389 240 D HA -0.069 4.572 4.640 0.001 0.000 0.263 240 D C 1.356 177.596 176.300 -0.100 0.000 1.255 240 D CA 0.502 54.538 54.000 0.059 0.000 0.914 240 D CB 0.843 41.662 40.800 0.031 0.000 1.116 240 D HN 0.090 nan 8.370 nan 0.000 0.502 241 M N 3.401 122.919 119.600 -0.136 0.000 2.149 241 M HA -0.221 4.259 4.480 0.001 0.000 0.261 241 M C 1.718 177.814 176.300 -0.340 0.000 1.064 241 M CA 1.348 56.488 55.300 -0.267 0.000 1.102 241 M CB -0.008 32.234 32.600 -0.598 0.000 1.369 241 M HN 0.331 nan 8.290 nan 0.000 0.408 242 S N 0.571 115.959 115.700 -0.520 0.000 2.368 242 S HA -0.068 4.403 4.470 0.001 0.000 0.224 242 S C 1.783 176.312 174.600 -0.120 0.000 1.029 242 S CA 1.041 59.029 58.200 -0.355 0.000 0.988 242 S CB -0.240 62.744 63.200 -0.359 0.000 0.838 242 S HN 0.590 nan 8.310 nan 0.000 0.462 243 L N 0.905 122.018 121.223 -0.184 0.000 2.044 243 L HA 0.020 4.361 4.340 0.001 0.000 0.205 243 L C 2.609 179.232 176.870 -0.412 0.000 1.075 243 L CA 1.297 56.008 54.840 -0.215 0.000 0.747 243 L CB -0.741 41.183 42.059 -0.225 0.000 0.903 243 L HN 0.343 nan 8.230 nan 0.000 0.435 244 V N 0.145 119.666 119.914 -0.654 0.000 2.453 244 V HA -0.073 4.048 4.120 0.001 0.000 0.247 244 V C 2.293 178.017 176.094 -0.615 0.000 1.048 244 V CA 1.918 63.829 62.300 -0.648 0.000 1.049 244 V CB -0.541 30.901 31.823 -0.635 0.000 0.672 244 V HN 0.431 nan 8.190 nan 0.000 0.457 245 G N -0.306 108.023 108.800 -0.785 0.000 2.469 245 G HA2 -0.289 3.671 3.960 0.001 0.000 0.219 245 G HA3 -0.289 3.671 3.960 0.001 0.000 0.219 245 G C 1.272 176.052 174.900 -0.201 0.000 1.150 245 G CA 1.116 45.892 45.100 -0.540 0.000 0.763 245 G HN 0.565 nan 8.290 nan 0.000 0.561 246 D N -0.701 119.705 120.400 0.010 0.000 2.097 246 D HA -0.117 4.524 4.640 0.001 0.000 0.195 246 D C 2.008 178.374 176.300 0.110 0.000 0.989 246 D CA 0.726 54.782 54.000 0.092 0.000 0.827 246 D CB -0.450 40.424 40.800 0.123 0.000 0.966 246 D HN 0.292 nan 8.370 nan 0.000 0.456 247 Y N -0.167 120.111 120.300 -0.036 0.000 2.207 247 Y HA -0.204 4.348 4.550 0.002 0.000 0.287 247 Y C 1.312 177.171 175.900 -0.068 0.000 1.156 247 Y CA 1.024 59.109 58.100 -0.025 0.000 1.182 247 Y CB -0.645 37.817 38.460 0.003 0.000 0.979 247 Y HN 0.020 nan 8.280 nan 0.000 0.521 248 W N 0.387 121.514 121.300 -0.288 0.000 3.353 248 W HA 0.375 5.034 4.660 -0.001 0.000 0.304 248 W C 1.535 177.923 176.519 -0.218 0.000 1.273 248 W CA 0.882 58.032 57.345 -0.326 0.000 1.773 248 W CB -0.261 29.034 29.460 -0.274 0.000 1.095 248 W HN 0.270 nan 8.180 nan 0.000 0.676 249 G N -0.429 108.357 108.800 -0.024 0.000 2.225 249 G HA2 -0.329 3.632 3.960 0.001 0.000 0.264 249 G HA3 -0.329 3.632 3.960 0.001 0.000 0.264 249 G C 0.595 175.437 174.900 -0.097 0.000 1.060 249 G CA 0.256 45.331 45.100 -0.043 0.000 0.833 249 G HN 0.343 nan 8.290 nan 0.000 0.498 250 C N -1.351 117.793 119.300 -0.260 0.000 2.551 250 C HA 0.391 4.851 4.460 0.001 0.000 0.277 250 C C 1.562 176.227 174.990 -0.540 0.000 1.349 250 C CA 0.848 59.541 59.018 -0.541 0.000 1.750 250 C CB -0.659 26.476 27.740 -1.009 0.000 2.058 250 C HN 0.505 nan 8.230 nan 0.000 0.518 251 F N 0.338 120.311 119.950 0.038 0.000 2.735 251 F HA 0.403 4.930 4.527 0.001 0.000 0.308 251 F C 1.678 177.495 175.800 0.028 0.000 1.112 251 F CA 0.163 58.179 58.000 0.027 0.000 1.235 251 F CB -0.712 38.288 39.000 -0.000 0.000 1.027 251 F HN 0.234 nan 8.300 nan 0.000 0.528 252 G N 0.883 109.765 108.800 0.137 0.000 2.168 252 G HA2 -0.306 3.654 3.960 0.001 0.000 0.263 252 G HA3 -0.306 3.654 3.960 0.001 0.000 0.263 252 G C 0.655 175.611 174.900 0.093 0.000 0.977 252 G CA -0.080 45.079 45.100 0.098 0.000 0.659 252 G HN 0.360 nan 8.290 nan 0.000 0.533 253 R N 0.234 120.802 120.500 0.113 0.000 2.607 253 R HA 0.504 4.845 4.340 0.001 0.000 0.261 253 R C -2.141 174.206 176.300 0.078 0.000 1.051 253 R CA -1.729 54.428 56.100 0.096 0.000 1.110 253 R CB 0.268 30.636 30.300 0.114 0.000 1.158 253 R HN 0.055 nan 8.270 nan 0.000 0.543 254 P HA -0.004 nan 4.420 nan 0.000 0.266 254 P C -0.714 176.635 177.300 0.081 0.000 1.195 254 P CA 0.197 63.336 63.100 0.065 0.000 0.768 254 P CB 0.506 32.243 31.700 0.062 0.000 0.838 255 R N 2.869 123.416 120.500 0.078 0.000 2.491 255 R HA 0.385 4.726 4.340 0.001 0.000 0.283 255 R C 0.535 176.911 176.300 0.127 0.000 1.072 255 R CA 0.012 56.181 56.100 0.114 0.000 1.048 255 R CB -0.059 30.302 30.300 0.101 0.000 0.983 255 R HN 0.564 nan 8.270 nan 0.000 0.450 256 I N -1.622 119.043 120.570 0.158 0.000 3.343 256 I HA 0.359 4.529 4.170 0.001 0.000 0.315 256 I C -0.887 175.317 176.117 0.145 0.000 1.153 256 I CA -1.532 59.855 61.300 0.146 0.000 0.952 256 I CB 1.268 39.347 38.000 0.132 0.000 1.287 256 I HN 0.286 nan 8.210 nan 0.000 0.472 257 Y N 2.500 122.804 120.300 0.007 0.000 2.436 257 Y HA 0.237 4.788 4.550 0.001 0.000 0.336 257 Y C 0.731 176.621 175.900 -0.017 0.000 1.049 257 Y CA 0.215 58.282 58.100 -0.055 0.000 1.294 257 Y CB 0.164 38.635 38.460 0.018 0.000 1.179 257 Y HN 0.617 nan 8.280 nan 0.000 0.520 258 H N 5.360 124.039 119.070 -0.652 0.000 2.373 258 H HA 0.122 4.679 4.556 0.002 0.000 0.290 258 H C -0.464 174.517 175.328 -0.578 0.000 0.989 258 H CA 1.053 56.807 56.048 -0.491 0.000 1.250 258 H CB 0.619 30.217 29.762 -0.273 0.000 1.477 258 H HN 0.787 nan 8.280 nan 0.000 0.551 259 H N -0.841 117.774 119.070 -0.759 0.000 2.981 259 H HA 0.229 4.785 4.556 0.001 0.000 0.327 259 H C -1.244 173.953 175.328 -0.218 0.000 1.342 259 H CA -0.580 55.172 56.048 -0.492 0.000 1.123 259 H CB 0.749 30.405 29.762 -0.177 0.000 1.851 259 H HN -0.039 nan 8.280 nan 0.000 0.531 260 T N 3.312 117.763 114.554 -0.171 0.000 2.738 260 T HA 0.316 4.667 4.350 0.001 0.000 0.294 260 T C 0.815 175.509 174.700 -0.010 0.000 0.914 260 T CA -0.496 61.447 62.100 -0.261 0.000 1.052 260 T CB -0.990 67.719 68.868 -0.265 0.000 0.897 260 T HN 0.362 nan 8.240 nan 0.000 0.522 261 I N 1.155 121.725 120.570 -0.001 0.000 2.836 261 I HA 0.264 4.435 4.170 0.001 0.000 0.285 261 I C 0.912 177.100 176.117 0.118 0.000 1.174 261 I CA -0.248 61.150 61.300 0.163 0.000 1.405 261 I CB 0.275 38.372 38.000 0.161 0.000 1.385 261 I HN 0.357 nan 8.210 nan 0.000 0.594 262 S N 2.360 118.139 115.700 0.130 0.000 2.494 262 S HA 0.171 4.641 4.470 0.001 0.000 0.312 262 S C 1.324 175.868 174.600 -0.094 0.000 1.121 262 S CA -0.071 58.153 58.200 0.040 0.000 1.068 262 S CB -0.333 62.912 63.200 0.076 0.000 1.141 262 S HN 0.833 nan 8.310 nan 0.000 0.527 263 S N 3.833 119.419 115.700 -0.190 0.000 2.399 263 S HA -0.136 4.335 4.470 0.001 0.000 0.231 263 S C 1.842 175.849 174.600 -0.987 0.000 1.022 263 S CA 1.609 59.508 58.200 -0.500 0.000 0.983 263 S CB -0.982 61.976 63.200 -0.403 0.000 0.803 263 S HN 0.720 nan 8.310 nan 0.000 0.480 264 T N 3.591 117.811 114.554 -0.557 0.000 2.607 264 T HA -0.045 4.305 4.350 0.001 0.000 0.267 264 T C 1.725 176.305 174.700 -0.201 0.000 1.049 264 T CA 1.731 63.628 62.100 -0.338 0.000 1.162 264 T CB -0.674 68.152 68.868 -0.071 0.000 0.863 264 T HN 0.322 nan 8.240 nan 0.000 0.424 265 L N 0.320 121.482 121.223 -0.102 0.000 2.083 265 L HA -0.049 4.292 4.340 0.001 0.000 0.209 265 L C 2.583 179.458 176.870 0.009 0.000 1.083 265 L CA 1.036 55.877 54.840 0.001 0.000 0.752 265 L CB -0.696 41.398 42.059 0.059 0.000 0.899 265 L HN 0.278 nan 8.230 nan 0.000 0.433 266 L N -1.373 119.810 121.223 -0.066 0.000 2.042 266 L HA -0.276 4.064 4.340 0.001 0.000 0.210 266 L C 2.776 179.712 176.870 0.109 0.000 1.076 266 L CA 1.425 56.268 54.840 0.006 0.000 0.749 266 L CB -0.686 41.337 42.059 -0.059 0.000 0.893 266 L HN 0.198 nan 8.230 nan 0.000 0.432 267 Y N 0.063 120.394 120.300 0.051 0.000 2.097 267 Y HA -0.153 4.397 4.550 0.000 0.000 0.282 267 Y C 2.624 178.548 175.900 0.041 0.000 1.152 267 Y CA 0.887 59.009 58.100 0.038 0.000 1.136 267 Y CB -1.661 36.819 38.460 0.033 0.000 0.975 267 Y HN 0.093 nan 8.280 nan 0.000 0.498 268 G N -0.202 108.716 108.800 0.197 0.000 2.418 268 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 268 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 268 G C 1.761 176.722 174.900 0.102 0.000 1.158 268 G CA 0.953 46.129 45.100 0.128 0.000 0.771 268 G HN 0.341 nan 8.290 nan 0.000 0.545 269 L N 0.632 121.915 121.223 0.100 0.000 2.017 269 L HA 0.062 4.403 4.340 0.001 0.000 0.208 269 L C 2.708 179.627 176.870 0.083 0.000 1.073 269 L CA 1.818 56.710 54.840 0.086 0.000 0.745 269 L CB -0.480 41.637 42.059 0.096 0.000 0.894 269 L HN 0.123 nan 8.230 nan 0.000 0.432 270 R N -0.145 120.417 120.500 0.103 0.000 2.083 270 R HA -0.163 4.177 4.340 0.001 0.000 0.237 270 R C 2.016 178.354 176.300 0.063 0.000 1.137 270 R CA 1.768 57.920 56.100 0.087 0.000 0.951 270 R CB -0.418 29.947 30.300 0.108 0.000 0.851 270 R HN 0.458 nan 8.270 nan 0.000 0.434 271 E N 0.331 120.574 120.200 0.070 0.000 2.106 271 E HA -0.110 4.241 4.350 0.001 0.000 0.192 271 E C 1.914 178.538 176.600 0.041 0.000 0.984 271 E CA 1.183 57.612 56.400 0.048 0.000 0.806 271 E CB -0.310 29.420 29.700 0.050 0.000 0.750 271 E HN 0.417 nan 8.360 nan 0.000 0.458 272 A N 1.421 124.271 122.820 0.049 0.000 1.877 272 A HA -0.158 4.162 4.320 0.001 0.000 0.216 272 A C 2.353 179.959 177.584 0.036 0.000 1.186 272 A CA 1.219 53.282 52.037 0.043 0.000 0.620 272 A CB -0.699 18.329 19.000 0.047 0.000 0.822 272 A HN 0.169 nan 8.150 nan 0.000 0.443 273 I N -0.282 120.308 120.570 0.034 0.000 2.226 273 I HA -0.290 3.880 4.170 0.001 0.000 0.245 273 I C 3.005 179.137 176.117 0.024 0.000 1.100 273 I CA 1.024 62.341 61.300 0.028 0.000 1.374 273 I CB -0.429 37.583 38.000 0.019 0.000 1.057 273 I HN 0.375 nan 8.210 nan 0.000 0.413 274 A N 0.828 123.658 122.820 0.017 0.000 1.892 274 A HA -0.264 4.057 4.320 0.001 0.000 0.218 274 A C 2.366 179.949 177.584 -0.001 0.000 1.188 274 A CA 1.903 53.940 52.037 -0.000 0.000 0.631 274 A CB -0.645 18.355 19.000 0.000 0.000 0.822 274 A HN 0.352 nan 8.150 nan 0.000 0.447 275 M N -0.712 118.895 119.600 0.012 0.000 2.086 275 M HA -0.173 4.308 4.480 0.001 0.000 0.261 275 M C 2.560 178.875 176.300 0.025 0.000 1.067 275 M CA 1.579 56.889 55.300 0.015 0.000 1.116 275 M CB -0.460 32.153 32.600 0.022 0.000 1.348 275 M HN 0.495 nan 8.290 nan 0.000 0.407 276 A N -0.506 122.337 122.820 0.039 0.000 1.898 276 A HA -0.166 4.155 4.320 0.001 0.000 0.216 276 A C 2.271 179.906 177.584 0.085 0.000 1.181 276 A CA 1.590 53.664 52.037 0.063 0.000 0.620 276 A CB -1.232 17.805 19.000 0.063 0.000 0.819 276 A HN 0.612 nan 8.150 nan 0.000 0.442 277 C N -0.980 118.353 119.300 0.056 0.000 2.425 277 C HA -0.053 4.408 4.460 0.001 0.000 0.277 277 C C 2.689 177.618 174.990 -0.102 0.000 1.280 277 C CA 1.390 60.384 59.018 -0.039 0.000 1.744 277 C CB -0.953 26.706 27.740 -0.135 0.000 1.989 277 C HN 0.759 nan 8.230 nan 0.000 0.491 278 E N 1.306 121.474 120.200 -0.053 0.000 2.072 278 E HA -0.186 4.165 4.350 0.001 0.000 0.191 278 E C 2.046 178.635 176.600 -0.018 0.000 0.985 278 E CA 1.467 57.838 56.400 -0.048 0.000 0.801 278 E CB -0.378 29.304 29.700 -0.031 0.000 0.750 278 E HN 0.685 nan 8.360 nan 0.000 0.452 279 E N -0.554 119.653 120.200 0.012 0.000 2.106 279 E HA -0.029 4.322 4.350 0.001 0.000 0.192 279 E C 0.346 176.977 176.600 0.051 0.000 0.984 279 E CA 0.805 57.224 56.400 0.030 0.000 0.806 279 E CB -0.127 29.599 29.700 0.044 0.000 0.750 279 E HN 0.290 nan 8.360 nan 0.000 0.458 280 G N -0.416 108.437 108.800 0.090 0.000 2.777 280 G HA2 -0.235 3.726 3.960 0.001 0.000 0.686 280 G HA3 -0.235 3.726 3.960 0.001 0.000 0.686 280 G C 0.276 175.279 174.900 0.172 0.000 1.177 280 G CA -0.149 45.055 45.100 0.173 0.000 0.775 280 G HN 0.201 nan 8.290 nan 0.000 0.613 281 L N 1.960 123.304 121.223 0.200 0.000 2.012 281 L HA -0.084 4.257 4.340 0.001 0.000 0.210 281 L C 0.434 177.313 176.870 0.014 0.000 1.073 281 L CA 2.319 57.162 54.840 0.005 0.000 0.748 281 L CB -1.097 40.837 42.059 -0.209 0.000 0.891 281 L HN 0.515 nan 8.230 nan 0.000 0.431 282 P HA -0.188 nan 4.420 nan 0.000 0.215 282 P C 1.420 178.750 177.300 0.049 0.000 1.157 282 P CA 1.915 65.045 63.100 0.049 0.000 0.868 282 P CB -0.025 31.714 31.700 0.065 0.000 0.788 283 A N -0.910 121.942 122.820 0.053 0.000 1.898 283 A HA -0.147 4.174 4.320 0.001 0.000 0.216 283 A C 2.163 179.783 177.584 0.060 0.000 1.181 283 A CA 1.290 53.355 52.037 0.047 0.000 0.620 283 A CB -1.650 17.373 19.000 0.039 0.000 0.819 283 A HN 0.130 nan 8.150 nan 0.000 0.442 284 L N 0.161 121.430 121.223 0.077 0.000 1.989 284 L HA -0.156 4.184 4.340 0.001 0.000 0.211 284 L C 2.291 179.276 176.870 0.191 0.000 1.071 284 L CA 1.965 56.882 54.840 0.128 0.000 0.749 284 L CB -0.451 41.664 42.059 0.093 0.000 0.890 284 L HN 0.449 nan 8.230 nan 0.000 0.431 285 I N -0.656 119.963 120.570 0.082 0.000 2.179 285 I HA -0.300 3.871 4.170 0.001 0.000 0.242 285 I C 2.582 178.755 176.117 0.092 0.000 1.088 285 I CA 1.199 62.534 61.300 0.059 0.000 1.357 285 I CB -0.672 37.324 38.000 -0.006 0.000 1.051 285 I HN 0.367 nan 8.210 nan 0.000 0.409 286 A N 0.868 123.729 122.820 0.067 0.000 1.908 286 A HA -0.268 4.052 4.320 0.001 0.000 0.218 286 A C 2.430 180.035 177.584 0.035 0.000 1.181 286 A CA 2.015 54.080 52.037 0.048 0.000 0.627 286 A CB -0.696 18.325 19.000 0.035 0.000 0.818 286 A HN 0.401 nan 8.150 nan 0.000 0.445 287 R N -1.270 119.249 120.500 0.031 0.000 2.073 287 R HA -0.202 4.138 4.340 0.001 0.000 0.234 287 R C 2.024 178.263 176.300 -0.102 0.000 1.134 287 R CA 2.060 58.131 56.100 -0.049 0.000 0.952 287 R CB -0.479 29.770 30.300 -0.085 0.000 0.850 287 R HN 0.661 nan 8.270 nan 0.000 0.433 288 H N 0.038 119.087 119.070 -0.034 0.000 2.353 288 H HA -0.042 4.515 4.556 0.001 0.000 0.300 288 H C 1.921 177.214 175.328 -0.057 0.000 1.090 288 H CA 1.980 58.001 56.048 -0.045 0.000 1.327 288 H CB 0.037 29.777 29.762 -0.037 0.000 1.383 288 H HN 0.412 nan 8.280 nan 0.000 0.508 289 E N 0.154 120.403 120.200 0.081 0.000 2.077 289 E HA -0.163 4.187 4.350 0.001 0.000 0.193 289 E C 1.467 178.049 176.600 -0.030 0.000 0.989 289 E CA 1.225 57.643 56.400 0.030 0.000 0.800 289 E CB 0.070 29.799 29.700 0.049 0.000 0.746 289 E HN 0.512 nan 8.360 nan 0.000 0.452 290 D N 0.161 120.542 120.400 -0.032 0.000 2.144 290 D HA -0.113 4.528 4.640 0.001 0.000 0.200 290 D C 1.979 178.216 176.300 -0.106 0.000 0.978 290 D CA 0.707 54.673 54.000 -0.056 0.000 0.833 290 D CB -0.449 40.327 40.800 -0.039 0.000 0.961 290 D HN 0.201 nan 8.370 nan 0.000 0.470 291 C N 1.042 120.267 119.300 -0.125 0.000 2.429 291 C HA -0.033 4.427 4.460 0.001 0.000 0.277 291 C C 2.905 177.755 174.990 -0.234 0.000 1.262 291 C CA 0.810 59.733 59.018 -0.158 0.000 1.733 291 C CB -0.968 26.672 27.740 -0.167 0.000 2.010 291 C HN 0.368 nan 8.230 nan 0.000 0.483 292 A N 0.477 123.126 122.820 -0.285 0.000 1.902 292 A HA -0.211 4.110 4.320 0.001 0.000 0.217 292 A C 2.063 179.027 177.584 -1.033 0.000 1.181 292 A CA 2.253 53.940 52.037 -0.584 0.000 0.623 292 A CB -0.499 18.247 19.000 -0.422 0.000 0.818 292 A HN 0.517 nan 8.150 nan 0.000 0.443 293 K N 0.280 120.355 120.400 -0.541 0.000 2.057 293 K HA -0.135 4.185 4.320 0.001 0.000 0.207 293 K C 2.150 178.631 176.600 -0.198 0.000 1.049 293 K CA 1.891 58.005 56.287 -0.288 0.000 0.931 293 K CB -0.392 32.075 32.500 -0.056 0.000 0.714 293 K HN 0.451 nan 8.250 nan 0.000 0.440 294 R N -0.181 120.210 120.500 -0.181 0.000 2.081 294 R HA -0.123 4.217 4.340 0.001 0.000 0.235 294 R C 2.220 178.455 176.300 -0.108 0.000 1.131 294 R CA 1.534 57.570 56.100 -0.107 0.000 0.960 294 R CB -0.452 29.793 30.300 -0.093 0.000 0.856 294 R HN 0.259 nan 8.270 nan 0.000 0.436 295 L N 0.269 121.369 121.223 -0.205 0.000 2.012 295 L HA -0.208 4.133 4.340 0.001 0.000 0.210 295 L C 1.854 178.713 176.870 -0.018 0.000 1.073 295 L CA 1.737 56.483 54.840 -0.155 0.000 0.748 295 L CB -0.637 41.282 42.059 -0.234 0.000 0.891 295 L HN 0.194 nan 8.230 nan 0.000 0.431 296 Y N -0.253 120.046 120.300 -0.002 0.000 2.165 296 Y HA -0.233 4.317 4.550 0.001 0.000 0.286 296 Y C 2.861 178.784 175.900 0.038 0.000 1.155 296 Y CA 1.441 59.553 58.100 0.019 0.000 1.164 296 Y CB -1.023 37.450 38.460 0.021 0.000 0.978 296 Y HN 0.187 nan 8.280 nan 0.000 0.513 297 R N -0.264 120.342 120.500 0.177 0.000 2.066 297 R HA -0.090 4.250 4.340 0.001 0.000 0.232 297 R C 2.658 179.023 176.300 0.109 0.000 1.131 297 R CA 1.335 57.507 56.100 0.120 0.000 0.955 297 R CB -0.858 29.486 30.300 0.073 0.000 0.851 297 R HN 0.436 nan 8.270 nan 0.000 0.432 298 G N 0.372 109.226 108.800 0.090 0.000 2.418 298 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 298 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 298 G C 1.371 176.369 174.900 0.163 0.000 1.158 298 G CA 0.593 45.752 45.100 0.099 0.000 0.771 298 G HN 0.178 nan 8.290 nan 0.000 0.545 299 L N -0.302 121.025 121.223 0.174 0.000 2.046 299 L HA -0.106 4.235 4.340 0.001 0.000 0.208 299 L C 3.135 180.206 176.870 0.334 0.000 1.077 299 L CA 1.270 56.271 54.840 0.269 0.000 0.747 299 L CB -0.396 41.765 42.059 0.171 0.000 0.896 299 L HN 0.264 nan 8.230 nan 0.000 0.432 300 Q N -0.536 119.400 119.800 0.226 0.000 2.187 300 Q HA -0.160 4.181 4.340 0.001 0.000 0.199 300 Q C 1.729 177.813 176.000 0.140 0.000 0.957 300 Q CA 0.989 56.900 55.803 0.179 0.000 0.857 300 Q CB 0.034 28.851 28.738 0.133 0.000 0.929 300 Q HN 0.425 nan 8.270 nan 0.000 0.453 301 D N 0.885 121.364 120.400 0.132 0.000 2.123 301 D HA -0.139 4.502 4.640 0.001 0.000 0.196 301 D C 1.505 177.864 176.300 0.099 0.000 0.992 301 D CA 1.406 55.465 54.000 0.098 0.000 0.833 301 D CB -0.124 40.729 40.800 0.087 0.000 0.954 301 D HN 0.253 nan 8.370 nan 0.000 0.455 302 A N -0.578 122.340 122.820 0.162 0.000 2.235 302 A HA 0.362 4.683 4.320 0.001 0.000 0.208 302 A C 1.747 179.321 177.584 -0.016 0.000 1.172 302 A CA 1.272 53.395 52.037 0.143 0.000 0.786 302 A CB -0.243 18.959 19.000 0.335 0.000 0.804 302 A HN 0.295 nan 8.150 nan 0.000 0.479 303 G N -2.301 106.510 108.800 0.019 0.000 2.141 303 G HA2 -0.229 3.732 3.960 0.001 0.000 0.231 303 G HA3 -0.229 3.732 3.960 0.001 0.000 0.231 303 G C -0.022 174.814 174.900 -0.107 0.000 0.984 303 G CA -0.009 45.045 45.100 -0.076 0.000 0.660 303 G HN 0.315 nan 8.290 nan 0.000 0.525 304 F N 0.910 120.927 119.950 0.112 0.000 2.382 304 F HA 0.560 5.088 4.527 0.001 0.000 0.331 304 F C 0.936 176.809 175.800 0.122 0.000 1.121 304 F CA -0.195 57.895 58.000 0.151 0.000 1.183 304 F CB 0.993 40.134 39.000 0.234 0.000 1.207 304 F HN 0.095 nan 8.300 nan 0.000 0.555 305 E N 3.003 123.402 120.200 0.333 0.000 2.151 305 E HA 0.406 4.756 4.350 0.001 0.000 0.275 305 E C -1.224 175.502 176.600 0.209 0.000 0.936 305 E CA -0.607 55.917 56.400 0.206 0.000 0.777 305 E CB 0.908 30.698 29.700 0.151 0.000 1.108 305 E HN 0.513 nan 8.360 nan 0.000 0.401 306 L N 4.616 125.917 121.223 0.131 0.000 2.371 306 L HA 0.145 4.485 4.340 0.001 0.000 0.272 306 L C 0.806 177.742 176.870 0.109 0.000 1.124 306 L CA -0.325 54.577 54.840 0.102 0.000 0.816 306 L CB 0.467 42.519 42.059 -0.011 0.000 1.129 306 L HN 0.760 nan 8.230 nan 0.000 0.448 307 Y N 2.550 122.857 120.300 0.012 0.000 2.243 307 Y HA 0.121 4.671 4.550 0.001 0.000 0.293 307 Y C 1.270 177.162 175.900 -0.013 0.000 1.124 307 Y CA 0.738 58.841 58.100 0.006 0.000 1.159 307 Y CB 0.282 38.747 38.460 0.008 0.000 1.008 307 Y HN 0.616 nan 8.280 nan 0.000 0.527 308 A N 1.086 123.950 122.820 0.073 0.000 2.388 308 A HA 0.086 4.406 4.320 0.001 0.000 0.257 308 A C -0.351 177.175 177.584 -0.095 0.000 1.095 308 A CA -0.344 51.684 52.037 -0.016 0.000 0.791 308 A CB -0.201 18.834 19.000 0.057 0.000 1.029 308 A HN 0.427 nan 8.150 nan 0.000 0.489 309 D N 2.302 122.639 120.400 -0.106 0.000 2.533 309 D HA 0.019 4.660 4.640 0.001 0.000 0.236 309 D C -1.439 174.808 176.300 -0.088 0.000 1.137 309 D CA -0.901 53.043 54.000 -0.094 0.000 0.867 309 D CB 0.927 41.681 40.800 -0.077 0.000 1.170 309 D HN 0.161 nan 8.370 nan 0.000 0.474 310 P HA -0.161 nan 4.420 nan 0.000 0.222 310 P C 1.021 178.277 177.300 -0.073 0.000 1.142 310 P CA 1.353 64.386 63.100 -0.112 0.000 0.788 310 P CB 0.008 31.652 31.700 -0.093 0.000 0.767 311 K N -1.404 118.965 120.400 -0.052 0.000 2.418 311 K HA 0.017 4.338 4.320 0.001 0.000 0.195 311 K C 0.380 176.965 176.600 -0.026 0.000 1.035 311 K CA 0.941 57.208 56.287 -0.033 0.000 1.003 311 K CB -0.079 32.402 32.500 -0.032 0.000 0.793 311 K HN -0.017 nan 8.250 nan 0.000 0.494 312 D N 1.142 121.523 120.400 -0.030 0.000 2.513 312 D HA 0.118 4.759 4.640 0.001 0.000 0.222 312 D C -0.398 175.902 176.300 -0.000 0.000 1.210 312 D CA -0.153 53.837 54.000 -0.017 0.000 0.825 312 D CB 0.549 41.337 40.800 -0.019 0.000 1.037 312 D HN 0.122 nan 8.370 nan 0.000 0.506 313 R N 0.893 121.392 120.500 -0.002 0.000 2.491 313 R HA 0.278 4.619 4.340 0.001 0.000 0.283 313 R C -0.100 176.248 176.300 0.080 0.000 1.072 313 R CA -0.583 55.535 56.100 0.029 0.000 1.048 313 R CB 1.249 31.534 30.300 -0.025 0.000 0.983 313 R HN -0.026 nan 8.270 nan 0.000 0.450 314 L N 2.754 124.032 121.223 0.091 0.000 2.264 314 L HA 0.102 4.442 4.340 0.001 0.000 0.289 314 L C 1.334 178.274 176.870 0.116 0.000 1.044 314 L CA 0.371 55.258 54.840 0.078 0.000 0.807 314 L CB 1.646 43.734 42.059 0.049 0.000 1.192 314 L HN 0.770 nan 8.230 nan 0.000 0.425 315 S N 1.334 117.092 115.700 0.097 0.000 2.383 315 S HA -0.211 4.260 4.470 0.001 0.000 0.229 315 S C 1.501 176.143 174.600 0.069 0.000 1.030 315 S CA 1.605 59.860 58.200 0.092 0.000 1.002 315 S CB -0.996 62.249 63.200 0.075 0.000 0.829 315 S HN 0.867 nan 8.310 nan 0.000 0.467 316 T N -1.195 113.390 114.554 0.052 0.000 3.043 316 T HA 0.290 4.640 4.350 0.001 0.000 0.263 316 T C 0.450 175.174 174.700 0.040 0.000 1.094 316 T CA 0.261 62.390 62.100 0.048 0.000 1.127 316 T CB -0.234 68.630 68.868 -0.007 0.000 0.905 316 T HN 0.255 nan 8.240 nan 0.000 0.490 317 V N 1.705 121.648 119.914 0.048 0.000 2.524 317 V HA 0.419 4.539 4.120 0.001 0.000 0.297 317 V C -0.650 175.485 176.094 0.069 0.000 1.035 317 V CA -0.826 61.501 62.300 0.045 0.000 0.867 317 V CB 1.781 33.631 31.823 0.044 0.000 1.004 317 V HN 0.262 nan 8.190 nan 0.000 0.426 318 T N 3.377 117.966 114.554 0.058 0.000 2.758 318 T HA 0.463 4.813 4.350 0.001 0.000 0.285 318 T C 0.266 174.988 174.700 0.038 0.000 0.981 318 T CA -0.354 61.806 62.100 0.101 0.000 0.965 318 T CB 1.098 70.058 68.868 0.153 0.000 0.927 318 T HN 0.838 nan 8.240 nan 0.000 0.448 319 T N 2.019 116.608 114.554 0.059 0.000 2.771 319 T HA 0.707 5.058 4.350 0.001 0.000 0.291 319 T C -0.126 174.630 174.700 0.092 0.000 0.954 319 T CA -0.731 61.386 62.100 0.029 0.000 1.045 319 T CB 0.152 69.014 68.868 -0.011 0.000 0.917 319 T HN 0.418 nan 8.240 nan 0.000 0.484 320 I N 2.515 123.139 120.570 0.090 0.000 2.418 320 I HA 0.326 4.497 4.170 0.001 0.000 0.287 320 I C 0.306 176.583 176.117 0.267 0.000 1.008 320 I CA -1.078 60.331 61.300 0.182 0.000 1.104 320 I CB 1.901 39.969 38.000 0.113 0.000 1.264 320 I HN 0.503 nan 8.210 nan 0.000 0.438 321 K N 4.419 124.991 120.400 0.288 0.000 2.484 321 K HA 0.137 4.458 4.320 0.001 0.000 0.280 321 K C -0.520 176.282 176.600 0.335 0.000 1.013 321 K CA -0.195 56.248 56.287 0.260 0.000 1.029 321 K CB 0.606 33.252 32.500 0.243 0.000 0.902 321 K HN 0.319 nan 8.250 nan 0.000 0.481 322 V N 6.391 126.418 119.914 0.188 0.000 2.446 322 V HA 0.034 4.154 4.120 0.001 0.000 0.276 322 V C -1.857 174.388 176.094 0.251 0.000 1.030 322 V CA -1.404 61.026 62.300 0.216 0.000 1.033 322 V CB 0.038 31.823 31.823 -0.064 0.000 0.993 322 V HN 0.683 nan 8.190 nan 0.000 0.477 323 P HA 0.180 nan 4.420 nan 0.000 0.268 323 P C -0.663 176.719 177.300 0.137 0.000 1.205 323 P CA -0.501 62.721 63.100 0.203 0.000 0.771 323 P CB 0.297 32.099 31.700 0.170 0.000 0.858 324 Q N 1.621 121.474 119.800 0.089 0.000 2.269 324 Q HA 0.307 4.647 4.340 0.001 0.000 0.300 324 Q C 1.269 177.305 176.000 0.059 0.000 1.070 324 Q CA 0.703 56.545 55.803 0.065 0.000 0.957 324 Q CB -0.953 27.811 28.738 0.044 0.000 1.131 324 Q HN 0.833 nan 8.270 nan 0.000 0.377 325 G N 0.633 109.468 108.800 0.059 0.000 2.176 325 G HA2 -0.254 3.706 3.960 0.001 0.000 0.253 325 G HA3 -0.254 3.706 3.960 0.001 0.000 0.253 325 G C -0.043 174.893 174.900 0.061 0.000 0.979 325 G CA -0.040 45.089 45.100 0.048 0.000 0.641 325 G HN 1.473 nan 8.290 nan 0.000 0.530 326 V N -0.803 119.172 119.914 0.102 0.000 2.481 326 V HA 0.719 4.840 4.120 0.001 0.000 0.286 326 V C -0.145 176.034 176.094 0.141 0.000 1.042 326 V CA -0.722 61.657 62.300 0.133 0.000 0.928 326 V CB 1.986 33.935 31.823 0.210 0.000 0.986 326 V HN 0.178 nan 8.190 nan 0.000 0.462 327 D N 7.018 127.475 120.400 0.095 0.000 2.352 327 D HA 0.085 4.726 4.640 0.001 0.000 0.245 327 D C 1.075 177.417 176.300 0.069 0.000 1.224 327 D CA -0.434 53.583 54.000 0.028 0.000 0.879 327 D CB 0.715 41.491 40.800 -0.041 0.000 1.057 327 D HN 0.894 nan 8.370 nan 0.000 0.491 328 W N 4.690 126.007 121.300 0.028 0.000 2.363 328 W HA -0.127 4.534 4.660 0.001 0.000 0.296 328 W C 1.019 177.640 176.519 0.170 0.000 1.212 328 W CA 0.027 57.386 57.345 0.023 0.000 1.260 328 W CB -0.718 28.434 29.460 -0.512 0.000 1.131 328 W HN 0.317 nan 8.180 nan 0.000 0.530 329 L N 1.589 122.112 121.223 -1.166 0.000 2.093 329 L HA -0.172 4.168 4.340 0.001 0.000 0.208 329 L C 2.717 179.389 176.870 -0.331 0.000 1.085 329 L CA 1.719 55.894 54.840 -1.108 0.000 0.755 329 L CB -0.333 41.010 42.059 -1.194 0.000 0.904 329 L HN -0.044 nan 8.230 nan 0.000 0.435 330 K N -0.423 119.857 120.400 -0.200 0.000 2.097 330 K HA -0.128 4.193 4.320 0.001 0.000 0.205 330 K C 2.095 178.744 176.600 0.082 0.000 1.050 330 K CA 1.196 57.459 56.287 -0.040 0.000 0.938 330 K CB -0.131 32.349 32.500 -0.034 0.000 0.718 330 K HN 0.346 nan 8.250 nan 0.000 0.442 331 A N 1.720 124.631 122.820 0.151 0.000 1.877 331 A HA -0.145 4.175 4.320 0.001 0.000 0.216 331 A C 2.413 180.164 177.584 0.279 0.000 1.186 331 A CA 1.913 54.084 52.037 0.223 0.000 0.620 331 A CB -0.790 18.404 19.000 0.324 0.000 0.822 331 A HN 0.325 nan 8.150 nan 0.000 0.443 332 A N -0.745 122.278 122.820 0.337 0.000 1.917 332 A HA -0.271 4.050 4.320 0.001 0.000 0.219 332 A C 2.142 179.845 177.584 0.199 0.000 1.182 332 A CA 1.915 54.140 52.037 0.312 0.000 0.633 332 A CB -0.660 18.560 19.000 0.368 0.000 0.819 332 A HN 0.672 nan 8.150 nan 0.000 0.448 333 Q N -2.236 117.643 119.800 0.132 0.000 2.084 333 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 333 Q C 2.029 178.096 176.000 0.112 0.000 0.978 333 Q CA 1.758 57.615 55.803 0.089 0.000 0.844 333 Q CB -0.365 28.395 28.738 0.038 0.000 0.898 333 Q HN 0.829 nan 8.270 nan 0.000 0.426 334 Y N 0.880 121.204 120.300 0.039 0.000 2.128 334 Y HA -0.310 4.240 4.550 0.001 0.000 0.284 334 Y C 2.199 178.135 175.900 0.060 0.000 1.154 334 Y CA 1.601 59.720 58.100 0.032 0.000 1.149 334 Y CB -0.317 38.162 38.460 0.033 0.000 0.976 334 Y HN 0.111 nan 8.280 nan 0.000 0.505 335 A N -0.239 122.724 122.820 0.239 0.000 1.902 335 A HA -0.216 4.104 4.320 0.001 0.000 0.217 335 A C 2.228 179.886 177.584 0.124 0.000 1.181 335 A CA 1.967 54.140 52.037 0.228 0.000 0.623 335 A CB -0.830 18.326 19.000 0.261 0.000 0.818 335 A HN 0.597 nan 8.150 nan 0.000 0.443 336 M N -0.015 119.638 119.600 0.089 0.000 2.099 336 M HA -0.047 4.433 4.480 0.001 0.000 0.262 336 M C 1.782 178.075 176.300 -0.012 0.000 1.067 336 M CA 1.909 57.243 55.300 0.057 0.000 1.124 336 M CB -0.461 32.178 32.600 0.064 0.000 1.353 336 M HN 0.332 nan 8.290 nan 0.000 0.410 337 K N -1.017 119.342 120.400 -0.069 0.000 2.057 337 K HA -0.130 4.191 4.320 0.001 0.000 0.207 337 K C 2.078 178.543 176.600 -0.224 0.000 1.049 337 K CA 1.927 58.138 56.287 -0.126 0.000 0.931 337 K CB -0.597 31.823 32.500 -0.133 0.000 0.714 337 K HN 0.614 nan 8.250 nan 0.000 0.440 338 T N -1.772 112.553 114.554 -0.381 0.000 2.937 338 T HA -0.064 4.287 4.350 0.001 0.000 0.260 338 T C 1.367 175.724 174.700 -0.571 0.000 1.051 338 T CA 0.718 62.456 62.100 -0.604 0.000 1.141 338 T CB -0.022 68.254 68.868 -0.987 0.000 0.879 338 T HN 0.284 nan 8.240 nan 0.000 0.459 339 Y N 0.083 120.325 120.300 -0.097 0.000 2.471 339 Y HA 0.528 5.079 4.550 0.001 0.000 0.249 339 Y C 0.885 176.774 175.900 -0.019 0.000 1.116 339 Y CA -0.821 57.253 58.100 -0.043 0.000 1.240 339 Y CB 0.590 39.039 38.460 -0.020 0.000 1.251 339 Y HN -0.041 nan 8.280 nan 0.000 0.527 340 L N 0.911 122.195 121.223 0.101 0.000 3.839 340 L HA -0.206 4.135 4.340 0.001 0.000 0.416 340 L C -0.298 176.631 176.870 0.097 0.000 1.195 340 L CA 0.316 55.203 54.840 0.079 0.000 0.946 340 L CB -1.622 40.471 42.059 0.057 0.000 1.891 340 L HN 0.174 nan 8.230 nan 0.000 0.963 341 V N -0.608 119.383 119.914 0.129 0.000 2.435 341 V HA 0.467 4.588 4.120 0.001 0.000 0.290 341 V C 0.451 176.612 176.094 0.112 0.000 1.030 341 V CA -0.402 61.959 62.300 0.103 0.000 0.881 341 V CB 1.985 33.850 31.823 0.070 0.000 0.983 341 V HN 0.290 nan 8.190 nan 0.000 0.445 342 E N 6.126 126.383 120.200 0.095 0.000 2.223 342 E HA 0.458 4.808 4.350 0.001 0.000 0.282 342 E C -0.589 176.083 176.600 0.119 0.000 1.046 342 E CA -0.533 55.934 56.400 0.112 0.000 0.857 342 E CB 1.048 30.805 29.700 0.095 0.000 1.055 342 E HN 0.847 nan 8.360 nan 0.000 0.409 343 I N 0.920 121.593 120.570 0.173 0.000 2.569 343 I HA 0.533 4.704 4.170 0.001 0.000 0.296 343 I C -0.667 175.622 176.117 0.287 0.000 1.028 343 I CA -0.661 60.755 61.300 0.192 0.000 1.082 343 I CB 2.313 40.442 38.000 0.214 0.000 1.264 343 I HN 0.177 nan 8.210 nan 0.000 0.429 344 S N 2.835 118.682 115.700 0.245 0.000 2.621 344 S HA 0.796 5.267 4.470 0.001 0.000 0.302 344 S C 0.279 174.966 174.600 0.145 0.000 1.093 344 S CA -0.342 57.989 58.200 0.218 0.000 1.017 344 S CB 1.730 64.987 63.200 0.096 0.000 1.077 344 S HN 1.002 nan 8.310 nan 0.000 0.517 345 G N 0.262 108.947 108.800 -0.192 0.000 2.509 345 G HA2 0.595 4.556 3.960 0.001 0.000 0.269 345 G HA3 0.595 4.556 3.960 0.001 0.000 0.269 345 G C 0.398 174.935 174.900 -0.606 0.000 1.416 345 G CA -0.246 44.254 45.100 -1.000 0.000 1.052 345 G HN 0.812 nan 8.290 nan 0.000 0.542 346 G N -1.899 106.465 108.800 -0.728 0.000 2.510 346 G HA2 0.529 4.490 3.960 0.001 0.000 0.280 346 G HA3 0.529 4.490 3.960 0.001 0.000 0.280 346 G C -1.077 173.615 174.900 -0.347 0.000 1.386 346 G CA -0.603 44.222 45.100 -0.458 0.000 1.047 346 G HN 0.701 nan 8.290 nan 0.000 0.527 347 L N -0.852 120.187 121.223 -0.308 0.000 2.526 347 L HA 0.512 4.852 4.340 0.001 0.000 0.263 347 L C 0.897 177.568 176.870 -0.332 0.000 0.943 347 L CA 0.499 55.140 54.840 -0.331 0.000 0.859 347 L CB 1.288 43.149 42.059 -0.330 0.000 1.313 347 L HN 1.299 nan 8.230 nan 0.000 0.406 348 G N 5.494 114.086 108.800 -0.346 0.000 2.596 348 G HA2 -0.289 3.672 3.960 0.001 0.000 0.304 348 G HA3 -0.289 3.672 3.960 0.001 0.000 0.304 348 G C -1.608 173.239 174.900 -0.089 0.000 1.189 348 G CA 0.362 45.362 45.100 -0.166 0.000 0.986 348 G HN 0.537 nan 8.290 nan 0.000 0.548 349 P HA -0.022 nan 4.420 nan 0.000 0.222 349 P C 1.585 178.842 177.300 -0.072 0.000 1.147 349 P CA 2.872 65.968 63.100 -0.006 0.000 0.790 349 P CB -0.409 31.336 31.700 0.075 0.000 0.780 350 T N -4.121 110.332 114.554 -0.168 0.000 3.105 350 T HA 0.473 4.823 4.350 0.001 0.000 0.253 350 T C 0.876 175.399 174.700 -0.295 0.000 1.047 350 T CA -0.332 61.596 62.100 -0.286 0.000 0.944 350 T CB -0.555 68.026 68.868 -0.477 0.000 1.016 350 T HN 0.084 nan 8.240 nan 0.000 0.544 351 A N 0.805 123.486 122.820 -0.232 0.000 2.548 351 A HA 0.505 4.826 4.320 0.001 0.000 0.247 351 A C 1.778 179.229 177.584 -0.220 0.000 1.067 351 A CA 0.345 52.238 52.037 -0.240 0.000 0.757 351 A CB -1.181 17.731 19.000 -0.147 0.000 0.996 351 A HN 1.498 nan 8.150 nan 0.000 0.504 352 G N 1.660 110.247 108.800 -0.356 0.000 2.184 352 G HA2 -0.317 3.643 3.960 0.001 0.000 0.264 352 G HA3 -0.317 3.643 3.960 0.001 0.000 0.264 352 G C 0.708 175.455 174.900 -0.255 0.000 0.975 352 G CA 0.947 45.901 45.100 -0.243 0.000 0.642 352 G HN 0.815 nan 8.290 nan 0.000 0.536 353 Q N -0.860 118.756 119.800 -0.307 0.000 2.392 353 Q HA 0.434 4.774 4.340 0.001 0.000 0.219 353 Q C 1.042 176.888 176.000 -0.256 0.000 0.895 353 Q CA 1.104 56.785 55.803 -0.203 0.000 0.929 353 Q CB 1.303 29.956 28.738 -0.141 0.000 1.077 353 Q HN 1.050 nan 8.270 nan 0.000 0.532 354 V N -3.009 116.649 119.914 -0.427 0.000 3.130 354 V HA 0.587 4.707 4.120 0.001 0.000 0.310 354 V C -1.049 174.746 176.094 -0.498 0.000 1.158 354 V CA -1.200 60.888 62.300 -0.354 0.000 1.029 354 V CB 1.375 32.993 31.823 -0.341 0.000 1.057 354 V HN -0.050 nan 8.190 nan 0.000 0.436 355 F N 0.841 120.723 119.950 -0.114 0.000 2.403 355 F HA 0.781 5.308 4.527 0.001 0.000 0.326 355 F C 0.836 176.535 175.800 -0.168 0.000 1.081 355 F CA -0.606 57.331 58.000 -0.106 0.000 1.041 355 F CB 1.704 40.730 39.000 0.043 0.000 1.234 355 F HN 0.381 nan 8.300 nan 0.000 0.503 356 R N 2.729 123.255 120.500 0.044 0.000 2.451 356 R HA 0.546 4.886 4.340 0.001 0.000 0.307 356 R C -1.421 174.855 176.300 -0.039 0.000 0.965 356 R CA -0.586 55.499 56.100 -0.026 0.000 0.865 356 R CB 1.819 32.092 30.300 -0.044 0.000 1.174 356 R HN 0.575 nan 8.270 nan 0.000 0.455 357 I N 1.980 122.491 120.570 -0.098 0.000 2.339 357 I HA 0.314 4.484 4.170 0.001 0.000 0.290 357 I C 0.725 176.809 176.117 -0.054 0.000 0.994 357 I CA -0.574 60.656 61.300 -0.117 0.000 1.191 357 I CB 1.916 39.776 38.000 -0.234 0.000 1.343 357 I HN 0.654 nan 8.210 nan 0.000 0.458 358 G N 7.175 115.960 108.800 -0.026 0.000 2.356 358 G HA2 0.632 4.593 3.960 0.001 0.000 0.298 358 G HA3 0.632 4.593 3.960 0.001 0.000 0.298 358 G C -0.643 174.254 174.900 -0.005 0.000 1.145 358 G CA -0.458 44.642 45.100 0.001 0.000 0.850 358 G HN 0.508 nan 8.290 nan 0.000 0.487 359 L N 2.880 124.112 121.223 0.015 0.000 2.366 359 L HA 0.482 4.823 4.340 0.001 0.000 0.266 359 L C -0.230 176.714 176.870 0.124 0.000 1.010 359 L CA -0.142 54.708 54.840 0.016 0.000 0.879 359 L CB 0.946 42.987 42.059 -0.029 0.000 1.228 359 L HN 0.346 nan 8.230 nan 0.000 0.439 360 M N 1.657 121.323 119.600 0.110 0.000 2.271 360 M HA 0.514 4.994 4.480 0.001 0.000 0.285 360 M C 0.750 177.159 176.300 0.183 0.000 1.059 360 M CA -0.298 55.129 55.300 0.211 0.000 0.940 360 M CB 2.262 34.922 32.600 0.100 0.000 1.636 360 M HN 0.647 nan 8.290 nan 0.000 0.460 361 G N 1.747 110.765 108.800 0.364 0.000 2.602 361 G HA2 -0.295 3.666 3.960 0.001 0.000 0.310 361 G HA3 -0.295 3.666 3.960 0.001 0.000 0.310 361 G C 0.630 175.553 174.900 0.038 0.000 1.183 361 G CA 0.391 45.593 45.100 0.171 0.000 0.979 361 G HN 0.652 nan 8.290 nan 0.000 0.545 362 Q N 0.880 120.698 119.800 0.030 0.000 2.297 362 Q HA -0.063 4.277 4.340 0.001 0.000 0.208 362 Q C 2.231 178.219 176.000 -0.020 0.000 0.981 362 Q CA 1.714 57.518 55.803 0.002 0.000 0.876 362 Q CB -0.298 28.448 28.738 0.013 0.000 0.921 362 Q HN 0.643 nan 8.270 nan 0.000 0.446 363 N N -0.082 118.608 118.700 -0.017 0.000 2.353 363 N HA 0.056 4.796 4.740 0.001 0.000 0.185 363 N C 0.023 175.487 175.510 -0.076 0.000 1.098 363 N CA 0.328 53.359 53.050 -0.033 0.000 0.872 363 N CB 0.388 38.869 38.487 -0.010 0.000 0.970 363 N HN 0.051 nan 8.380 nan 0.000 0.467 364 A N 1.140 123.878 122.820 -0.136 0.000 3.091 364 A HA 0.354 4.674 4.320 0.001 0.000 0.264 364 A C 0.429 177.886 177.584 -0.212 0.000 1.673 364 A CA -0.343 51.544 52.037 -0.250 0.000 1.362 364 A CB -0.854 17.772 19.000 -0.625 0.000 1.137 364 A HN 0.175 nan 8.150 nan 0.000 0.617 365 T N -3.351 111.123 114.554 -0.133 0.000 2.906 365 T HA 0.473 4.824 4.350 0.001 0.000 0.295 365 T C 1.195 175.843 174.700 -0.087 0.000 1.075 365 T CA 0.185 62.224 62.100 -0.102 0.000 1.005 365 T CB 1.150 69.975 68.868 -0.073 0.000 1.136 365 T HN 0.583 nan 8.240 nan 0.000 0.498 366 T N -0.472 114.039 114.554 -0.072 0.000 2.788 366 T HA -0.134 4.217 4.350 0.001 0.000 0.268 366 T C 1.399 176.067 174.700 -0.053 0.000 1.044 366 T CA 1.599 63.663 62.100 -0.061 0.000 1.139 366 T CB -0.686 68.153 68.868 -0.048 0.000 0.867 366 T HN 0.687 nan 8.240 nan 0.000 0.454 367 E N 1.215 121.387 120.200 -0.047 0.000 2.077 367 E HA 0.004 4.354 4.350 0.001 0.000 0.193 367 E C 2.545 179.117 176.600 -0.046 0.000 0.989 367 E CA 1.052 57.428 56.400 -0.040 0.000 0.800 367 E CB -0.214 29.466 29.700 -0.033 0.000 0.746 367 E HN 0.553 nan 8.360 nan 0.000 0.452 368 R N -0.111 120.358 120.500 -0.052 0.000 2.119 368 R HA 0.040 4.380 4.340 0.001 0.000 0.222 368 R C 2.271 178.533 176.300 -0.063 0.000 1.088 368 R CA 0.558 56.626 56.100 -0.054 0.000 0.984 368 R CB -0.179 30.092 30.300 -0.049 0.000 0.884 368 R HN 0.040 nan 8.270 nan 0.000 0.447 369 V N 1.835 121.706 119.914 -0.072 0.000 2.287 369 V HA -0.276 3.845 4.120 0.001 0.000 0.248 369 V C 1.493 177.549 176.094 -0.063 0.000 1.053 369 V CA 2.065 64.317 62.300 -0.079 0.000 1.027 369 V CB -0.380 31.388 31.823 -0.092 0.000 0.646 369 V HN 0.258 nan 8.190 nan 0.000 0.447 370 D N -0.556 119.812 120.400 -0.053 0.000 2.117 370 D HA -0.166 4.475 4.640 0.001 0.000 0.197 370 D C 2.278 178.549 176.300 -0.048 0.000 0.987 370 D CA 1.218 55.194 54.000 -0.041 0.000 0.829 370 D CB -0.318 40.462 40.800 -0.033 0.000 0.961 370 D HN 0.233 nan 8.370 nan 0.000 0.460 371 R N 0.999 121.462 120.500 -0.061 0.000 2.080 371 R HA -0.086 4.254 4.340 0.001 0.000 0.236 371 R C 2.134 178.381 176.300 -0.088 0.000 1.137 371 R CA 1.085 57.133 56.100 -0.087 0.000 0.943 371 R CB -1.065 29.186 30.300 -0.082 0.000 0.846 371 R HN 0.107 nan 8.270 nan 0.000 0.431 372 V N 0.363 120.237 119.914 -0.066 0.000 2.407 372 V HA -0.166 3.955 4.120 0.001 0.000 0.248 372 V C 2.192 178.276 176.094 -0.017 0.000 1.055 372 V CA 1.841 64.110 62.300 -0.051 0.000 1.049 372 V CB -0.308 31.472 31.823 -0.072 0.000 0.662 372 V HN 0.399 nan 8.190 nan 0.000 0.455 373 L N -0.208 121.001 121.223 -0.022 0.000 2.012 373 L HA -0.249 4.091 4.340 0.001 0.000 0.210 373 L C 2.706 179.615 176.870 0.064 0.000 1.073 373 L CA 2.394 57.252 54.840 0.031 0.000 0.748 373 L CB -0.732 41.337 42.059 0.017 0.000 0.891 373 L HN 0.461 nan 8.230 nan 0.000 0.431 374 Q N 0.080 119.884 119.800 0.006 0.000 1.975 374 Q HA -0.248 4.093 4.340 0.001 0.000 0.205 374 Q C 2.318 178.308 176.000 -0.017 0.000 0.990 374 Q CA 2.882 58.676 55.803 -0.014 0.000 0.845 374 Q CB -0.377 28.317 28.738 -0.073 0.000 0.913 374 Q HN 0.434 nan 8.270 nan 0.000 0.420 375 V N 0.162 120.027 119.914 -0.082 0.000 2.427 375 V HA -0.187 3.934 4.120 0.001 0.000 0.248 375 V C 2.167 178.322 176.094 0.102 0.000 1.051 375 V CA 2.010 64.283 62.300 -0.045 0.000 1.048 375 V CB -0.907 30.784 31.823 -0.219 0.000 0.666 375 V HN 0.474 nan 8.190 nan 0.000 0.456 376 F N 1.575 121.478 119.950 -0.079 0.000 2.095 376 F HA -0.145 4.383 4.527 0.002 0.000 0.298 376 F C 2.459 178.200 175.800 -0.098 0.000 1.104 376 F CA 2.487 60.394 58.000 -0.154 0.000 1.232 376 F CB -0.507 38.324 39.000 -0.282 0.000 0.987 376 F HN 0.246 nan 8.300 nan 0.000 0.475 377 Q N -0.043 119.722 119.800 -0.059 0.000 2.084 377 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 377 Q C 2.191 178.160 176.000 -0.051 0.000 0.978 377 Q CA 2.017 57.803 55.803 -0.029 0.000 0.844 377 Q CB -0.357 28.453 28.738 0.120 0.000 0.898 377 Q HN 0.578 nan 8.270 nan 0.000 0.426 378 E N 0.364 120.573 120.200 0.015 0.000 2.077 378 E HA -0.176 4.174 4.350 0.001 0.000 0.193 378 E C 1.981 178.565 176.600 -0.027 0.000 0.989 378 E CA 0.912 57.350 56.400 0.064 0.000 0.800 378 E CB -0.099 29.741 29.700 0.234 0.000 0.746 378 E HN 0.340 nan 8.360 nan 0.000 0.452 379 A N 0.848 123.678 122.820 0.017 0.000 1.898 379 A HA -0.130 4.191 4.320 0.001 0.000 0.216 379 A C 2.477 179.938 177.584 -0.205 0.000 1.181 379 A CA 1.099 53.117 52.037 -0.031 0.000 0.620 379 A CB -0.560 18.529 19.000 0.148 0.000 0.819 379 A HN 0.107 nan 8.150 nan 0.000 0.442 380 V N -0.154 119.596 119.914 -0.273 0.000 2.307 380 V HA -0.213 3.908 4.120 0.001 0.000 0.245 380 V C 3.063 179.078 176.094 -0.131 0.000 1.045 380 V CA 1.852 64.029 62.300 -0.205 0.000 1.024 380 V CB -1.246 30.407 31.823 -0.282 0.000 0.651 380 V HN 0.603 nan 8.190 nan 0.000 0.449 381 A N 0.163 122.902 122.820 -0.136 0.000 1.908 381 A HA -0.161 4.160 4.320 0.001 0.000 0.218 381 A C 2.440 179.925 177.584 -0.166 0.000 1.181 381 A CA 2.163 54.130 52.037 -0.116 0.000 0.627 381 A CB -0.851 18.099 19.000 -0.083 0.000 0.818 381 A HN 0.586 nan 8.150 nan 0.000 0.445 382 A N -0.275 122.368 122.820 -0.296 0.000 1.940 382 A HA 0.157 4.478 4.320 0.001 0.000 0.219 382 A C 1.427 178.839 177.584 -0.287 0.000 1.176 382 A CA 1.614 53.387 52.037 -0.440 0.000 0.631 382 A CB -1.419 16.888 19.000 -1.155 0.000 0.814 382 A HN 1.195 nan 8.150 nan 0.000 0.446 383 V N -4.233 115.555 119.914 -0.210 0.000 2.973 383 V HA 0.575 4.696 4.120 0.001 0.000 0.314 383 V C 0.132 176.194 176.094 -0.054 0.000 1.066 383 V CA -1.510 60.728 62.300 -0.103 0.000 1.021 383 V CB 0.631 32.425 31.823 -0.047 0.000 1.076 383 V HN 0.173 nan 8.190 nan 0.000 0.462 384 K N 3.014 123.398 120.400 -0.027 0.000 2.189 384 K HA -0.014 4.306 4.320 0.001 0.000 0.242 384 K C -2.126 174.461 176.600 -0.023 0.000 1.381 384 K CA 0.274 56.549 56.287 -0.020 0.000 1.357 384 K CB -1.586 30.910 32.500 -0.006 0.000 0.735 384 K HN 0.750 nan 8.250 nan 0.000 0.517 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 385 P CB 0.000 31.673 31.700 -0.044 0.000 0.726