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 3jva_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GIS 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.342 55.300 0.069 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 K N 4.534 124.939 120.400 0.009 0.000 2.501 2 K HA 0.599 4.920 4.320 0.000 0.000 0.252 2 K C -1.511 175.075 176.600 -0.024 0.000 0.934 2 K CA -0.652 55.630 56.287 -0.008 0.000 0.797 2 K CB 1.732 34.228 32.500 -0.006 0.000 1.270 2 K HN 0.778 nan 8.250 nan 0.000 0.431 3 I N 4.911 125.459 120.570 -0.037 0.000 2.587 3 I HA -0.044 4.126 4.170 0.000 0.000 0.284 3 I C 1.296 177.392 176.117 -0.035 0.000 1.134 3 I CA 0.341 61.614 61.300 -0.045 0.000 1.410 3 I CB 0.876 38.841 38.000 -0.058 0.000 1.392 3 I HN 0.737 nan 8.210 nan 0.000 0.545 4 K N 5.498 125.880 120.400 -0.029 0.000 2.141 4 K HA 0.111 4.431 4.320 0.000 0.000 0.202 4 K C 0.570 177.144 176.600 -0.042 0.000 1.045 4 K CA 0.612 56.883 56.287 -0.025 0.000 0.971 4 K CB 0.509 33.003 32.500 -0.010 0.000 0.795 4 K HN 0.697 nan 8.250 nan 0.000 0.459 5 Q N -0.125 119.646 119.800 -0.049 0.000 2.522 5 Q HA 0.335 4.675 4.340 0.000 0.000 0.285 5 Q C -2.035 173.886 176.000 -0.131 0.000 0.982 5 Q CA -0.900 54.829 55.803 -0.124 0.000 0.805 5 Q CB 2.555 31.170 28.738 -0.204 0.000 1.457 5 Q HN 0.001 nan 8.270 nan 0.000 0.394 6 V N 2.956 122.748 119.914 -0.203 0.000 2.444 6 V HA 0.459 4.579 4.120 0.000 0.000 0.294 6 V C -0.906 175.066 176.094 -0.203 0.000 1.022 6 V CA -0.640 61.593 62.300 -0.112 0.000 0.850 6 V CB 1.497 33.287 31.823 -0.055 0.000 0.992 6 V HN 0.709 nan 8.190 nan 0.000 0.426 7 H N 3.301 122.346 119.070 -0.042 0.000 2.459 7 H HA 0.714 5.270 4.556 0.000 0.000 0.332 7 H C -0.882 174.434 175.328 -0.020 0.000 1.094 7 H CA -0.580 55.450 56.048 -0.030 0.000 1.224 7 H CB 2.768 32.511 29.762 -0.032 0.000 1.449 7 H HN 0.446 nan 8.280 nan 0.000 0.484 8 V N 4.702 124.668 119.914 0.087 0.000 2.709 8 V HA 0.522 4.642 4.120 0.000 0.000 0.308 8 V C -0.991 175.128 176.094 0.041 0.000 1.062 8 V CA -0.647 61.684 62.300 0.051 0.000 0.901 8 V CB 2.242 34.074 31.823 0.015 0.000 1.003 8 V HN 0.969 nan 8.190 nan 0.000 0.425 9 R N 5.053 125.575 120.500 0.037 0.000 2.739 9 R HA 0.903 5.243 4.340 0.000 0.000 0.271 9 R C -0.979 175.330 176.300 0.015 0.000 1.010 9 R CA -0.600 55.516 56.100 0.026 0.000 0.897 9 R CB 2.003 32.323 30.300 0.035 0.000 1.236 9 R HN 0.856 nan 8.270 nan 0.000 0.466 10 A N 0.891 123.715 122.820 0.006 0.000 2.304 10 A HA 0.556 4.876 4.320 0.000 0.000 0.301 10 A C -0.498 177.086 177.584 0.001 0.000 1.132 10 A CA -0.474 51.562 52.037 -0.001 0.000 0.819 10 A CB 1.278 20.274 19.000 -0.007 0.000 1.094 10 A HN 0.635 nan 8.150 nan 0.000 0.492 11 S N 1.083 116.782 115.700 -0.003 0.000 2.614 11 S HA 0.540 5.010 4.470 0.000 0.000 0.288 11 S C -1.092 173.504 174.600 -0.008 0.000 1.137 11 S CA -0.707 57.491 58.200 -0.003 0.000 0.992 11 S CB 0.475 63.674 63.200 -0.001 0.000 1.026 11 S HN 0.572 nan 8.310 nan 0.000 0.486 12 K N 4.997 125.392 120.400 -0.007 0.000 2.572 12 K HA 0.479 4.799 4.320 0.000 0.000 0.244 12 K C -1.140 175.456 176.600 -0.006 0.000 0.965 12 K CA -0.316 55.965 56.287 -0.009 0.000 0.943 12 K CB 1.272 33.767 32.500 -0.009 0.000 1.154 12 K HN 0.576 nan 8.250 nan 0.000 0.447 13 I N 3.871 124.437 120.570 -0.007 0.000 2.355 13 I HA 0.216 4.387 4.170 0.000 0.000 0.288 13 I C 0.076 176.191 176.117 -0.002 0.000 0.999 13 I CA -1.117 60.180 61.300 -0.005 0.000 1.163 13 I CB 1.123 39.119 38.000 -0.008 0.000 1.316 13 I HN 0.207 nan 8.210 nan 0.000 0.454 14 K N 6.654 127.055 120.400 0.001 0.000 2.355 14 K HA 0.389 4.709 4.320 0.000 0.000 0.270 14 K C -0.379 176.225 176.600 0.007 0.000 1.003 14 K CA -0.284 56.006 56.287 0.006 0.000 0.957 14 K CB 0.927 33.431 32.500 0.008 0.000 0.939 14 K HN 0.529 nan 8.250 nan 0.000 0.482 15 L N 2.859 124.089 121.223 0.013 0.000 2.350 15 L HA 0.186 4.526 4.340 0.000 0.000 0.275 15 L C 1.643 178.522 176.870 0.014 0.000 1.099 15 L CA -0.350 54.496 54.840 0.010 0.000 0.808 15 L CB 0.613 42.684 42.059 0.019 0.000 1.149 15 L HN 0.519 nan 8.230 nan 0.000 0.442 16 K N 0.932 121.338 120.400 0.009 0.000 2.211 16 K HA -0.065 4.255 4.320 0.000 0.000 0.204 16 K C -0.118 176.492 176.600 0.017 0.000 1.047 16 K CA 1.064 57.357 56.287 0.012 0.000 0.935 16 K CB 0.122 32.628 32.500 0.010 0.000 0.728 16 K HN 0.489 nan 8.250 nan 0.000 0.452 17 E N -0.094 120.119 120.200 0.021 0.000 2.343 17 E HA 0.146 4.496 4.350 0.000 0.000 0.278 17 E C -1.119 175.520 176.600 0.066 0.000 0.910 17 E CA -0.379 56.043 56.400 0.037 0.000 0.757 17 E CB 1.974 31.692 29.700 0.031 0.000 1.218 17 E HN -0.151 nan 8.360 nan 0.000 0.435 18 T N 2.094 116.697 114.554 0.082 0.000 2.934 18 T HA 0.086 4.436 4.350 0.000 0.000 0.306 18 T C -0.007 174.817 174.700 0.207 0.000 1.042 18 T CA 0.413 62.586 62.100 0.120 0.000 1.145 18 T CB -0.098 68.824 68.868 0.090 0.000 0.982 18 T HN 0.259 nan 8.240 nan 0.000 0.544 19 F N 2.874 122.840 119.950 0.028 0.000 2.391 19 F HA 0.317 4.844 4.527 0.000 0.000 0.359 19 F C 0.278 176.098 175.800 0.035 0.000 1.122 19 F CA -0.891 57.125 58.000 0.026 0.000 1.120 19 F CB 0.736 39.752 39.000 0.027 0.000 1.142 19 F HN 0.394 nan 8.300 nan 0.000 0.483 20 T N 7.762 122.283 114.554 -0.057 0.000 2.758 20 T HA 0.490 4.840 4.350 0.000 0.000 0.285 20 T C -0.118 174.343 174.700 -0.398 0.000 0.981 20 T CA -0.405 61.579 62.100 -0.194 0.000 0.965 20 T CB 1.018 69.847 68.868 -0.065 0.000 0.927 20 T HN 0.565 nan 8.240 nan 0.000 0.448 21 I N -0.289 120.034 120.570 -0.412 0.000 3.206 21 I HA 0.825 4.995 4.170 0.000 0.000 0.313 21 I C 1.304 177.251 176.117 -0.282 0.000 1.103 21 I CA -1.493 59.573 61.300 -0.389 0.000 0.985 21 I CB 1.215 38.942 38.000 -0.455 0.000 1.240 21 I HN 0.536 nan 8.210 nan 0.000 0.464 22 A N 1.787 124.457 122.820 -0.249 0.000 1.940 22 A HA -0.035 4.285 4.320 0.000 0.000 0.219 22 A C 1.968 179.389 177.584 -0.271 0.000 1.176 22 A CA 1.628 53.532 52.037 -0.222 0.000 0.631 22 A CB -0.994 17.878 19.000 -0.213 0.000 0.814 22 A HN 0.760 nan 8.150 nan 0.000 0.446 23 L N -1.909 119.108 121.223 -0.343 0.000 2.291 23 L HA 0.253 4.593 4.340 0.000 0.000 0.214 23 L C 1.344 177.676 176.870 -0.897 0.000 1.120 23 L CA 0.474 55.006 54.840 -0.513 0.000 0.799 23 L CB -0.683 41.103 42.059 -0.455 0.000 0.925 23 L HN 0.630 nan 8.230 nan 0.000 0.446 24 G N -0.639 107.747 108.800 -0.690 0.000 2.350 24 G HA2 0.112 4.073 3.960 0.000 0.000 0.282 24 G HA3 0.112 4.073 3.960 0.000 0.000 0.282 24 G C -0.879 173.918 174.900 -0.172 0.000 1.314 24 G CA -0.248 44.507 45.100 -0.575 0.000 0.915 24 G HN -0.016 nan 8.290 nan 0.000 0.499 25 T N -1.403 113.224 114.554 0.122 0.000 2.925 25 T HA 0.749 5.099 4.350 0.000 0.000 0.285 25 T C -0.354 174.514 174.700 0.279 0.000 1.021 25 T CA -0.811 61.381 62.100 0.154 0.000 1.042 25 T CB 1.761 70.688 68.868 0.098 0.000 1.037 25 T HN 0.741 nan 8.240 nan 0.000 0.481 26 I N 3.299 123.991 120.570 0.203 0.000 2.389 26 I HA 0.336 4.506 4.170 0.000 0.000 0.288 26 I C 1.000 177.205 176.117 0.146 0.000 0.999 26 I CA -0.751 60.655 61.300 0.176 0.000 1.129 26 I CB 1.768 39.915 38.000 0.245 0.000 1.288 26 I HN 0.989 nan 8.210 nan 0.000 0.444 27 E N 3.409 123.660 120.200 0.084 0.000 2.434 27 E HA 0.114 4.464 4.350 0.000 0.000 0.207 27 E C 0.157 176.782 176.600 0.041 0.000 0.929 27 E CA 0.171 56.609 56.400 0.064 0.000 1.001 27 E CB 1.055 30.782 29.700 0.046 0.000 1.016 27 E HN 0.384 nan 8.360 nan 0.000 0.502 28 S N -0.543 115.173 115.700 0.026 0.000 2.556 28 S HA 0.675 5.146 4.470 0.000 0.000 0.271 28 S C -1.680 172.921 174.600 0.002 0.000 1.135 28 S CA -0.179 58.027 58.200 0.010 0.000 0.858 28 S CB 1.628 64.828 63.200 0.000 0.000 1.114 28 S HN 0.322 nan 8.310 nan 0.000 0.468 29 A N 3.161 125.979 122.820 -0.004 0.000 2.582 29 A HA 0.548 4.868 4.320 0.000 0.000 0.336 29 A C -1.052 176.522 177.584 -0.017 0.000 1.445 29 A CA -0.527 51.503 52.037 -0.012 0.000 0.997 29 A CB -0.136 18.855 19.000 -0.016 0.000 1.148 29 A HN 0.683 nan 8.150 nan 0.000 0.514 30 D N 2.363 122.749 120.400 -0.023 0.000 2.329 30 D HA 0.464 5.104 4.640 0.000 0.000 0.232 30 D C -0.020 176.264 176.300 -0.026 0.000 1.088 30 D CA 0.218 54.204 54.000 -0.024 0.000 0.835 30 D CB 1.584 42.366 40.800 -0.030 0.000 1.078 30 D HN 0.502 nan 8.370 nan 0.000 0.495 31 S N -0.122 115.566 115.700 -0.020 0.000 2.599 31 S HA 0.813 5.283 4.470 0.000 0.000 0.287 31 S C -0.648 173.946 174.600 -0.010 0.000 1.105 31 S CA -1.096 57.094 58.200 -0.018 0.000 0.899 31 S CB 2.092 65.284 63.200 -0.014 0.000 1.100 31 S HN 0.382 nan 8.310 nan 0.000 0.482 32 A N 1.811 124.626 122.820 -0.009 0.000 2.260 32 A HA 0.699 5.019 4.320 0.000 0.000 0.308 32 A C -0.314 177.280 177.584 0.016 0.000 1.254 32 A CA -0.770 51.267 52.037 -0.001 0.000 0.874 32 A CB -0.274 18.720 19.000 -0.011 0.000 1.153 32 A HN 0.818 nan 8.150 nan 0.000 0.527 33 I N 3.552 124.140 120.570 0.029 0.000 2.321 33 I HA 0.305 4.475 4.170 0.000 0.000 0.291 33 I C -0.544 175.613 176.117 0.068 0.000 0.998 33 I CA -0.565 60.768 61.300 0.055 0.000 1.227 33 I CB 1.613 39.651 38.000 0.063 0.000 1.368 33 I HN 0.293 nan 8.210 nan 0.000 0.466 34 V N 6.286 126.244 119.914 0.073 0.000 2.547 34 V HA 0.373 4.493 4.120 0.000 0.000 0.299 34 V C -0.145 175.971 176.094 0.036 0.000 1.040 34 V CA -0.650 61.686 62.300 0.059 0.000 0.913 34 V CB 1.854 33.703 31.823 0.042 0.000 0.992 34 V HN 0.674 nan 8.190 nan 0.000 0.449 35 E N 4.223 124.428 120.200 0.009 0.000 2.216 35 E HA 0.507 4.858 4.350 0.000 0.000 0.260 35 E C -1.268 175.320 176.600 -0.021 0.000 0.880 35 E CA -0.411 55.905 56.400 -0.140 0.000 0.765 35 E CB 2.391 31.947 29.700 -0.240 0.000 1.174 35 E HN 0.536 nan 8.360 nan 0.000 0.417 36 I N 2.858 123.365 120.570 -0.105 0.000 2.307 36 I HA 0.161 4.332 4.170 0.000 0.000 0.289 36 I C 0.177 176.251 176.117 -0.071 0.000 1.021 36 I CA -0.333 60.939 61.300 -0.047 0.000 1.224 36 I CB 1.057 39.008 38.000 -0.081 0.000 1.376 36 I HN 0.468 nan 8.210 nan 0.000 0.470 37 E N 5.789 125.998 120.200 0.015 0.000 2.197 37 E HA 0.351 4.701 4.350 0.000 0.000 0.281 37 E C -0.436 176.153 176.600 -0.017 0.000 0.995 37 E CA -0.565 55.832 56.400 -0.004 0.000 0.808 37 E CB 1.312 31.069 29.700 0.095 0.000 1.093 37 E HN 0.650 nan 8.360 nan 0.000 0.394 38 T N 0.846 115.379 114.554 -0.035 0.000 2.912 38 T HA 0.231 4.581 4.350 0.000 0.000 0.280 38 T C 0.940 175.631 174.700 -0.015 0.000 0.989 38 T CA -0.647 61.435 62.100 -0.030 0.000 0.995 38 T CB 1.363 70.209 68.868 -0.035 0.000 1.077 38 T HN 0.557 nan 8.240 nan 0.000 0.531 39 E N 0.420 120.614 120.200 -0.011 0.000 2.153 39 E HA -0.160 4.191 4.350 0.000 0.000 0.194 39 E C 1.952 178.550 176.600 -0.003 0.000 0.988 39 E CA 1.363 57.760 56.400 -0.006 0.000 0.811 39 E CB 0.015 29.712 29.700 -0.006 0.000 0.746 39 E HN 0.905 nan 8.360 nan 0.000 0.466 40 E N -0.436 119.763 120.200 -0.003 0.000 2.482 40 E HA -0.011 4.339 4.350 0.000 0.000 0.196 40 E C 1.292 177.890 176.600 -0.004 0.000 1.047 40 E CA 0.661 57.061 56.400 -0.001 0.000 0.869 40 E CB 0.360 30.063 29.700 0.005 0.000 0.836 40 E HN 0.239 nan 8.360 nan 0.000 0.520 41 G N 1.132 109.927 108.800 -0.009 0.000 2.238 41 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 41 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 41 G C 0.216 175.101 174.900 -0.026 0.000 0.996 41 G CA -0.011 45.081 45.100 -0.013 0.000 0.632 41 G HN 0.176 nan 8.290 nan 0.000 0.503 42 L N 1.427 122.633 121.223 -0.028 0.000 2.456 42 L HA 0.501 4.841 4.340 0.000 0.000 0.272 42 L C 0.371 177.192 176.870 -0.081 0.000 1.189 42 L CA -0.236 54.578 54.840 -0.043 0.000 0.846 42 L CB 1.248 43.286 42.059 -0.035 0.000 1.111 42 L HN 0.006 nan 8.230 nan 0.000 0.475 43 V N 1.873 121.717 119.914 -0.117 0.000 2.588 43 V HA 0.615 4.736 4.120 0.000 0.000 0.304 43 V C 0.390 176.297 176.094 -0.311 0.000 1.042 43 V CA -0.584 61.578 62.300 -0.230 0.000 0.877 43 V CB 1.742 33.379 31.823 -0.311 0.000 0.996 43 V HN 0.873 nan 8.190 nan 0.000 0.425 44 G N 2.558 111.160 108.800 -0.329 0.000 2.388 44 G HA2 0.649 4.609 3.960 0.000 0.000 0.330 44 G HA3 0.649 4.609 3.960 0.000 0.000 0.330 44 G C -1.621 173.048 174.900 -0.386 0.000 1.142 44 G CA -0.379 44.562 45.100 -0.266 0.000 0.908 44 G HN 0.478 nan 8.290 nan 0.000 0.473 45 Y N 0.178 120.463 120.300 -0.025 0.000 2.360 45 Y HA 0.653 5.203 4.550 0.000 0.000 0.337 45 Y C 0.863 176.761 175.900 -0.004 0.000 1.039 45 Y CA -0.145 57.947 58.100 -0.014 0.000 1.109 45 Y CB 2.555 41.005 38.460 -0.015 0.000 1.201 45 Y HN 0.759 nan 8.280 nan 0.000 0.458 46 G N 1.285 110.169 108.800 0.141 0.000 2.694 46 G HA2 0.614 4.574 3.960 0.000 0.000 0.290 46 G HA3 0.614 4.574 3.960 0.000 0.000 0.290 46 G C -1.984 172.966 174.900 0.082 0.000 1.386 46 G CA -0.810 44.345 45.100 0.092 0.000 0.872 46 G HN 0.528 nan 8.290 nan 0.000 0.475 47 E N -0.830 119.404 120.200 0.057 0.000 2.366 47 E HA 0.591 4.941 4.350 0.000 0.000 0.278 47 E C -0.862 175.750 176.600 0.022 0.000 0.923 47 E CA -1.056 55.367 56.400 0.038 0.000 0.761 47 E CB 2.076 31.793 29.700 0.029 0.000 1.231 47 E HN 0.805 nan 8.360 nan 0.000 0.443 48 G N 1.459 110.264 108.800 0.009 0.000 2.660 48 G HA2 0.550 4.511 3.960 0.000 0.000 0.305 48 G HA3 0.550 4.511 3.960 0.000 0.000 0.305 48 G C -0.502 174.385 174.900 -0.021 0.000 1.329 48 G CA -0.533 44.562 45.100 -0.007 0.000 1.000 48 G HN 0.418 nan 8.290 nan 0.000 0.514 49 G N 4.072 112.855 108.800 -0.028 0.000 2.873 49 G HA2 0.629 4.589 3.960 0.000 0.000 0.340 49 G HA3 0.629 4.589 3.960 0.000 0.000 0.340 49 G C -2.354 172.519 174.900 -0.046 0.000 1.171 49 G CA -1.302 43.778 45.100 -0.034 0.000 1.113 49 G HN 0.447 nan 8.290 nan 0.000 0.471 50 P HA 0.265 nan 4.420 nan 0.000 0.275 50 P C 0.213 177.474 177.300 -0.066 0.000 1.227 50 P CA -0.055 63.006 63.100 -0.065 0.000 0.781 50 P CB 2.131 33.791 31.700 -0.067 0.000 0.906 51 G N 3.065 111.830 108.800 -0.058 0.000 2.671 51 G HA2 0.223 4.183 3.960 0.000 0.000 0.318 51 G HA3 0.223 4.183 3.960 0.000 0.000 0.318 51 G C 0.795 175.661 174.900 -0.058 0.000 1.250 51 G CA -0.565 44.499 45.100 -0.059 0.000 1.028 51 G HN 0.587 nan 8.290 nan 0.000 0.501 52 I N 2.052 122.528 120.570 -0.156 0.000 2.315 52 I HA -0.181 3.989 4.170 0.000 0.000 0.251 52 I C 1.596 177.718 176.117 0.009 0.000 1.125 52 I CA 1.160 62.389 61.300 -0.118 0.000 1.392 52 I CB 0.118 37.988 38.000 -0.216 0.000 1.065 52 I HN 0.452 nan 8.210 nan 0.000 0.424 53 F N 0.530 120.497 119.950 0.029 0.000 2.407 53 F HA -0.069 4.458 4.527 0.000 0.000 0.299 53 F C 2.080 177.911 175.800 0.053 0.000 1.097 53 F CA 0.993 59.008 58.000 0.026 0.000 1.422 53 F CB -0.532 38.467 39.000 -0.001 0.000 1.067 53 F HN 0.066 nan 8.300 nan 0.000 0.539 54 I N -1.247 119.466 120.570 0.240 0.000 2.899 54 I HA -0.083 4.088 4.170 0.000 0.000 0.257 54 I C 2.119 178.402 176.117 0.277 0.000 1.115 54 I CA 1.500 62.929 61.300 0.215 0.000 1.451 54 I CB -0.421 37.648 38.000 0.116 0.000 1.251 54 I HN 0.059 nan 8.210 nan 0.000 0.456 55 T N -2.913 111.759 114.554 0.197 0.000 2.985 55 T HA 0.342 4.692 4.350 0.000 0.000 0.254 55 T C 1.520 176.419 174.700 0.331 0.000 1.021 55 T CA 0.537 62.831 62.100 0.324 0.000 0.957 55 T CB 0.968 69.940 68.868 0.172 0.000 1.047 55 T HN 0.474 nan 8.240 nan 0.000 0.511 56 G N 1.370 110.285 108.800 0.192 0.000 2.176 56 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 56 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 56 G C -0.183 174.777 174.900 0.101 0.000 0.979 56 G CA 0.118 45.306 45.100 0.148 0.000 0.641 56 G HN 0.664 nan 8.290 nan 0.000 0.530 57 E N 1.274 121.520 120.200 0.077 0.000 2.383 57 E HA 0.488 4.838 4.350 0.000 0.000 0.264 57 E C 0.839 177.422 176.600 -0.027 0.000 1.050 57 E CA 0.655 57.060 56.400 0.009 0.000 0.896 57 E CB 0.692 30.362 29.700 -0.050 0.000 0.982 57 E HN 0.465 nan 8.360 nan 0.000 0.424 58 T N -0.509 114.024 114.554 -0.035 0.000 2.926 58 T HA 0.243 4.594 4.350 0.000 0.000 0.289 58 T C 0.585 175.254 174.700 -0.051 0.000 1.054 58 T CA -0.918 61.154 62.100 -0.047 0.000 1.015 58 T CB 1.088 69.933 68.868 -0.037 0.000 1.167 58 T HN 0.298 nan 8.240 nan 0.000 0.526 59 L N 1.478 122.671 121.223 -0.051 0.000 2.056 59 L HA 0.189 4.530 4.340 0.000 0.000 0.207 59 L C 2.752 179.594 176.870 -0.046 0.000 1.078 59 L CA 2.436 57.248 54.840 -0.046 0.000 0.749 59 L CB -1.417 40.618 42.059 -0.040 0.000 0.901 59 L HN 0.947 nan 8.230 nan 0.000 0.433 60 A N -0.637 122.158 122.820 -0.042 0.000 1.902 60 A HA -0.088 4.232 4.320 0.000 0.000 0.217 60 A C 2.322 179.874 177.584 -0.053 0.000 1.181 60 A CA 1.627 53.639 52.037 -0.042 0.000 0.623 60 A CB -1.551 17.429 19.000 -0.033 0.000 0.818 60 A HN 0.517 nan 8.150 nan 0.000 0.443 61 G N -1.560 107.208 108.800 -0.052 0.000 2.403 61 G HA2 -0.070 3.890 3.960 0.000 0.000 0.216 61 G HA3 -0.070 3.890 3.960 0.000 0.000 0.216 61 G C 1.530 176.372 174.900 -0.096 0.000 1.154 61 G CA 1.534 46.595 45.100 -0.065 0.000 0.784 61 G HN 0.428 nan 8.290 nan 0.000 0.538 62 T N 1.353 115.854 114.554 -0.088 0.000 2.777 62 T HA -0.004 4.347 4.350 0.000 0.000 0.266 62 T C 2.421 177.053 174.700 -0.112 0.000 1.040 62 T CA 0.703 62.740 62.100 -0.104 0.000 1.141 62 T CB -0.162 68.661 68.868 -0.076 0.000 0.868 62 T HN 0.139 nan 8.240 nan 0.000 0.444 63 L N 0.653 121.825 121.223 -0.085 0.000 2.017 63 L HA -0.093 4.247 4.340 0.000 0.000 0.208 63 L C 2.797 179.604 176.870 -0.105 0.000 1.073 63 L CA 1.485 56.279 54.840 -0.077 0.000 0.745 63 L CB -0.472 41.555 42.059 -0.053 0.000 0.894 63 L HN 0.330 nan 8.230 nan 0.000 0.432 64 E N -0.347 119.786 120.200 -0.111 0.000 2.077 64 E HA -0.205 4.146 4.350 0.000 0.000 0.193 64 E C 1.976 178.454 176.600 -0.204 0.000 0.989 64 E CA 1.779 58.104 56.400 -0.125 0.000 0.800 64 E CB 0.120 29.760 29.700 -0.101 0.000 0.746 64 E HN 0.402 nan 8.360 nan 0.000 0.452 65 T N 1.112 115.497 114.554 -0.282 0.000 2.777 65 T HA -0.104 4.246 4.350 0.000 0.000 0.266 65 T C 1.880 176.138 174.700 -0.738 0.000 1.040 65 T CA 1.134 62.907 62.100 -0.544 0.000 1.141 65 T CB -0.155 68.368 68.868 -0.577 0.000 0.868 65 T HN 0.182 nan 8.240 nan 0.000 0.444 66 I N 0.882 121.208 120.570 -0.406 0.000 2.286 66 I HA -0.168 4.002 4.170 0.000 0.000 0.248 66 I C 2.728 178.778 176.117 -0.111 0.000 1.115 66 I CA 1.319 62.506 61.300 -0.190 0.000 1.392 66 I CB -0.291 37.675 38.000 -0.055 0.000 1.065 66 I HN 0.338 nan 8.210 nan 0.000 0.418 67 E N 1.167 121.288 120.200 -0.131 0.000 2.072 67 E HA -0.203 4.147 4.350 0.000 0.000 0.191 67 E C 2.373 178.932 176.600 -0.069 0.000 0.985 67 E CA 0.990 57.342 56.400 -0.080 0.000 0.801 67 E CB 0.045 29.698 29.700 -0.077 0.000 0.750 67 E HN 0.454 nan 8.360 nan 0.000 0.452 68 L N 0.053 121.198 121.223 -0.131 0.000 2.046 68 L HA -0.176 4.164 4.340 0.000 0.000 0.208 68 L C 2.408 179.321 176.870 0.071 0.000 1.077 68 L CA 0.840 55.636 54.840 -0.074 0.000 0.747 68 L CB -0.467 41.503 42.059 -0.148 0.000 0.896 68 L HN 0.188 nan 8.230 nan 0.000 0.432 69 F N 0.494 120.415 119.950 -0.049 0.000 2.102 69 F HA -0.085 4.443 4.527 0.002 0.000 0.298 69 F C 2.571 178.332 175.800 -0.066 0.000 1.105 69 F CA 0.943 58.906 58.000 -0.061 0.000 1.239 69 F CB -1.743 37.212 39.000 -0.074 0.000 0.991 69 F HN 0.017 nan 8.300 nan 0.000 0.474 70 G N 0.124 109.011 108.800 0.145 0.000 2.491 70 G HA2 -0.303 3.658 3.960 0.000 0.000 0.218 70 G HA3 -0.303 3.658 3.960 0.000 0.000 0.218 70 G C 1.427 176.331 174.900 0.007 0.000 1.180 70 G CA 0.983 46.108 45.100 0.041 0.000 0.774 70 G HN 0.541 nan 8.290 nan 0.000 0.562 71 Q N -0.130 119.674 119.800 0.006 0.000 2.488 71 Q HA 0.397 4.737 4.340 0.000 0.000 0.211 71 Q C 2.154 178.155 176.000 0.002 0.000 0.967 71 Q CA 1.036 56.834 55.803 -0.009 0.000 0.926 71 Q CB -0.076 28.654 28.738 -0.014 0.000 0.992 71 Q HN 0.416 nan 8.270 nan 0.000 0.506 72 A N 1.663 124.496 122.820 0.023 0.000 2.115 72 A HA 0.162 4.482 4.320 0.000 0.000 0.211 72 A C 1.865 179.441 177.584 -0.014 0.000 1.169 72 A CA 0.177 52.223 52.037 0.015 0.000 0.787 72 A CB -0.150 18.879 19.000 0.048 0.000 0.858 72 A HN 0.547 nan 8.150 nan 0.000 0.474 73 I N -2.948 117.607 120.570 -0.025 0.000 3.928 73 I HA 0.316 4.487 4.170 0.000 0.000 0.335 73 I C -0.478 175.610 176.117 -0.048 0.000 1.325 73 I CA -0.586 60.682 61.300 -0.053 0.000 1.107 73 I CB 0.017 37.968 38.000 -0.083 0.000 1.014 73 I HN -0.146 nan 8.210 nan 0.000 0.400 74 I N 3.640 124.188 120.570 -0.038 0.000 2.683 74 I HA 0.114 4.284 4.170 0.000 0.000 0.286 74 I C 1.550 177.647 176.117 -0.034 0.000 1.175 74 I CA 1.415 62.692 61.300 -0.039 0.000 1.429 74 I CB -0.217 37.761 38.000 -0.037 0.000 1.371 74 I HN 0.624 nan 8.210 nan 0.000 0.569 75 G N 5.461 114.241 108.800 -0.033 0.000 2.217 75 G HA2 -0.220 3.741 3.960 0.000 0.000 0.246 75 G HA3 -0.220 3.741 3.960 0.000 0.000 0.246 75 G C 0.278 175.161 174.900 -0.027 0.000 0.990 75 G CA -0.329 44.755 45.100 -0.027 0.000 0.627 75 G HN 0.463 nan 8.290 nan 0.000 0.522 76 L N 0.702 121.903 121.223 -0.038 0.000 2.439 76 L HA 0.411 4.751 4.340 0.000 0.000 0.261 76 L C 0.635 177.483 176.870 -0.037 0.000 1.153 76 L CA -0.951 53.865 54.840 -0.040 0.000 0.808 76 L CB 0.721 42.744 42.059 -0.060 0.000 1.126 76 L HN 0.172 nan 8.230 nan 0.000 0.460 77 N N 1.916 120.603 118.700 -0.021 0.000 2.444 77 N HA 0.156 4.896 4.740 0.000 0.000 0.271 77 N C -1.979 173.509 175.510 -0.036 0.000 1.069 77 N CA -1.747 51.308 53.050 0.008 0.000 0.965 77 N CB 1.778 40.302 38.487 0.062 0.000 1.092 77 N HN 0.221 nan 8.380 nan 0.000 0.476 78 P HA -0.055 nan 4.420 nan 0.000 0.219 78 P C 0.731 177.843 177.300 -0.313 0.000 1.146 78 P CA 1.099 64.054 63.100 -0.242 0.000 0.808 78 P CB 0.037 31.543 31.700 -0.324 0.000 0.779 79 F N -1.336 118.536 119.950 -0.131 0.000 2.502 79 F HA -0.013 4.514 4.527 0.001 0.000 0.298 79 F C 1.392 177.117 175.800 -0.126 0.000 1.111 79 F CA 0.698 58.618 58.000 -0.132 0.000 1.445 79 F CB -0.791 38.159 39.000 -0.083 0.000 1.081 79 F HN -0.123 nan 8.300 nan 0.000 0.558 80 N N 1.371 120.094 118.700 0.039 0.000 3.254 80 N HA -0.033 4.707 4.740 0.000 0.000 0.308 80 N C 1.332 176.787 175.510 -0.092 0.000 1.281 80 N CA 0.119 53.163 53.050 -0.011 0.000 1.212 80 N CB -0.454 38.023 38.487 -0.017 0.000 1.478 80 N HN 0.156 nan 8.380 nan 0.000 0.548 81 I N 0.569 121.064 120.570 -0.126 0.000 2.614 81 I HA -0.129 4.041 4.170 0.000 0.000 0.258 81 I C 1.785 177.748 176.117 -0.257 0.000 1.189 81 I CA 1.233 62.405 61.300 -0.214 0.000 1.462 81 I CB 0.154 38.007 38.000 -0.245 0.000 1.092 81 I HN 0.288 nan 8.210 nan 0.000 0.442 82 E N 0.446 120.551 120.200 -0.157 0.000 2.047 82 E HA -0.263 4.087 4.350 0.000 0.000 0.191 82 E C 2.124 178.676 176.600 -0.080 0.000 0.987 82 E CA 1.126 57.460 56.400 -0.111 0.000 0.799 82 E CB -0.255 29.450 29.700 0.010 0.000 0.752 82 E HN 0.518 nan 8.360 nan 0.000 0.449 83 K N 0.792 121.150 120.400 -0.071 0.000 2.103 83 K HA -0.045 4.275 4.320 0.000 0.000 0.204 83 K C 2.274 178.808 176.600 -0.110 0.000 1.052 83 K CA 0.513 56.760 56.287 -0.067 0.000 0.945 83 K CB -0.042 32.426 32.500 -0.053 0.000 0.722 83 K HN 0.005 nan 8.250 nan 0.000 0.443 84 I N 0.661 121.135 120.570 -0.160 0.000 2.163 84 I HA -0.324 3.846 4.170 0.000 0.000 0.243 84 I C 2.339 178.254 176.117 -0.336 0.000 1.085 84 I CA 1.272 62.422 61.300 -0.250 0.000 1.347 84 I CB -0.393 37.434 38.000 -0.289 0.000 1.044 84 I HN 0.338 nan 8.210 nan 0.000 0.408 85 H N 0.100 119.015 119.070 -0.258 0.000 2.428 85 H HA -0.149 4.407 4.556 0.000 0.000 0.296 85 H C 2.109 177.341 175.328 -0.160 0.000 1.062 85 H CA 1.441 57.353 56.048 -0.227 0.000 1.350 85 H CB 0.022 29.651 29.762 -0.221 0.000 1.403 85 H HN 0.459 nan 8.280 nan 0.000 0.533 86 E N 0.800 120.986 120.200 -0.024 0.000 2.038 86 E HA -0.131 4.219 4.350 0.000 0.000 0.195 86 E C 2.295 178.864 176.600 -0.051 0.000 1.000 86 E CA 1.335 57.726 56.400 -0.016 0.000 0.803 86 E CB 0.143 29.835 29.700 -0.014 0.000 0.750 86 E HN 0.089 nan 8.360 nan 0.000 0.448 87 V N 1.238 121.094 119.914 -0.096 0.000 2.287 87 V HA -0.308 3.812 4.120 0.000 0.000 0.248 87 V C 2.523 178.533 176.094 -0.140 0.000 1.053 87 V CA 2.130 64.370 62.300 -0.099 0.000 1.027 87 V CB -0.457 31.297 31.823 -0.115 0.000 0.646 87 V HN 0.403 nan 8.190 nan 0.000 0.447 88 M N -0.536 118.865 119.600 -0.331 0.000 2.175 88 M HA -0.159 4.321 4.480 0.000 0.000 0.264 88 M C 1.865 178.069 176.300 -0.160 0.000 1.063 88 M CA 1.617 56.556 55.300 -0.603 0.000 1.119 88 M CB -0.608 31.286 32.600 -1.177 0.000 1.377 88 M HN 0.323 nan 8.290 nan 0.000 0.415 89 D N 0.543 120.901 120.400 -0.069 0.000 2.224 89 D HA -0.076 4.564 4.640 0.000 0.000 0.205 89 D C 1.805 178.147 176.300 0.070 0.000 0.965 89 D CA 1.056 55.084 54.000 0.046 0.000 0.852 89 D CB -0.118 40.719 40.800 0.062 0.000 0.947 89 D HN 0.347 nan 8.370 nan 0.000 0.494 90 K N 0.031 120.458 120.400 0.046 0.000 2.217 90 K HA 0.064 4.384 4.320 0.000 0.000 0.202 90 K C 2.076 178.726 176.600 0.084 0.000 1.051 90 K CA 0.374 56.694 56.287 0.055 0.000 0.952 90 K CB 0.364 32.884 32.500 0.033 0.000 0.736 90 K HN 0.179 nan 8.250 nan 0.000 0.453 91 I N -0.151 120.495 120.570 0.127 0.000 2.339 91 I HA -0.106 4.064 4.170 0.000 0.000 0.245 91 I C 1.079 177.305 176.117 0.181 0.000 1.096 91 I CA 0.447 61.854 61.300 0.178 0.000 1.408 91 I CB 0.330 38.519 38.000 0.314 0.000 1.092 91 I HN -0.082 nan 8.210 nan 0.000 0.423 92 S N -0.390 115.458 115.700 0.247 0.000 2.557 92 S HA 0.601 5.071 4.470 0.000 0.000 0.291 92 S C 0.476 175.191 174.600 0.192 0.000 1.116 92 S CA -0.374 57.945 58.200 0.198 0.000 0.992 92 S CB 1.843 65.169 63.200 0.209 0.000 1.028 92 S HN 0.200 nan 8.310 nan 0.000 0.484 93 A N 3.553 126.478 122.820 0.175 0.000 2.066 93 A HA 0.362 4.682 4.320 0.000 0.000 0.218 93 A C 0.247 178.020 177.584 0.314 0.000 1.157 93 A CA 0.648 52.803 52.037 0.197 0.000 0.670 93 A CB -0.237 18.857 19.000 0.157 0.000 0.804 93 A HN 1.022 nan 8.150 nan 0.000 0.453 94 F N -1.926 118.091 119.950 0.111 0.000 2.881 94 F HA 0.501 5.028 4.527 -0.000 0.000 0.348 94 F C -0.640 175.227 175.800 0.112 0.000 1.240 94 F CA -0.339 57.733 58.000 0.119 0.000 1.130 94 F CB 0.944 40.011 39.000 0.111 0.000 1.417 94 F HN 0.164 nan 8.300 nan 0.000 0.585 95 A N 7.379 129.924 122.820 -0.458 0.000 3.134 95 A HA 0.370 4.690 4.320 0.000 0.000 0.237 95 A C -2.501 174.916 177.584 -0.279 0.000 1.233 95 A CA -0.495 51.314 52.037 -0.380 0.000 1.112 95 A CB -0.234 18.706 19.000 -0.100 0.000 1.365 95 A HN 0.380 nan 8.150 nan 0.000 0.796 96 P HA -0.229 nan 4.420 nan 0.000 0.216 96 P C 1.624 178.855 177.300 -0.114 0.000 1.150 96 P CA 2.103 65.072 63.100 -0.218 0.000 0.843 96 P CB 0.208 31.747 31.700 -0.268 0.000 0.787 97 A N 0.631 123.362 122.820 -0.148 0.000 1.877 97 A HA -0.045 4.275 4.320 0.000 0.000 0.216 97 A C 2.547 180.122 177.584 -0.016 0.000 1.186 97 A CA 2.273 54.263 52.037 -0.077 0.000 0.620 97 A CB -1.544 17.401 19.000 -0.091 0.000 0.822 97 A HN 0.243 nan 8.150 nan 0.000 0.443 98 A N -0.286 122.533 122.820 -0.002 0.000 1.930 98 A HA -0.127 4.193 4.320 0.000 0.000 0.217 98 A C 2.109 179.850 177.584 0.262 0.000 1.175 98 A CA 1.744 53.832 52.037 0.086 0.000 0.627 98 A CB -0.383 18.596 19.000 -0.034 0.000 0.815 98 A HN 0.545 nan 8.150 nan 0.000 0.443 99 K N -0.278 120.273 120.400 0.252 0.000 2.057 99 K HA 0.003 4.323 4.320 0.000 0.000 0.206 99 K C 2.283 178.912 176.600 0.049 0.000 1.050 99 K CA 1.011 57.360 56.287 0.104 0.000 0.935 99 K CB -0.296 32.243 32.500 0.065 0.000 0.715 99 K HN 0.421 nan 8.250 nan 0.000 0.439 100 A N 1.635 124.497 122.820 0.070 0.000 1.933 100 A HA -0.120 4.200 4.320 0.000 0.000 0.218 100 A C 2.370 179.990 177.584 0.060 0.000 1.175 100 A CA 1.781 53.861 52.037 0.070 0.000 0.628 100 A CB -0.646 18.376 19.000 0.037 0.000 0.814 100 A HN 0.327 nan 8.150 nan 0.000 0.444 101 A N 0.163 123.016 122.820 0.054 0.000 1.883 101 A HA -0.102 4.219 4.320 0.000 0.000 0.217 101 A C 2.044 179.653 177.584 0.042 0.000 1.186 101 A CA 1.721 53.788 52.037 0.051 0.000 0.624 101 A CB -0.494 18.537 19.000 0.052 0.000 0.822 101 A HN 0.411 nan 8.150 nan 0.000 0.444 102 I N 0.402 120.989 120.570 0.030 0.000 2.202 102 I HA -0.187 3.983 4.170 0.000 0.000 0.242 102 I C 2.354 178.438 176.117 -0.056 0.000 1.091 102 I CA 1.830 63.112 61.300 -0.030 0.000 1.368 102 I CB -1.370 36.575 38.000 -0.092 0.000 1.058 102 I HN 0.487 nan 8.210 nan 0.000 0.410 103 D N 1.497 121.872 120.400 -0.042 0.000 2.106 103 D HA -0.217 4.424 4.640 0.000 0.000 0.191 103 D C 2.272 178.699 176.300 0.211 0.000 0.997 103 D CA 1.595 55.643 54.000 0.081 0.000 0.834 103 D CB -0.047 40.897 40.800 0.240 0.000 0.956 103 D HN 0.334 nan 8.370 nan 0.000 0.448 104 I N 1.124 121.791 120.570 0.162 0.000 2.226 104 I HA -0.254 3.916 4.170 0.000 0.000 0.245 104 I C 2.761 178.946 176.117 0.114 0.000 1.100 104 I CA 1.124 62.518 61.300 0.156 0.000 1.374 104 I CB -0.310 37.745 38.000 0.090 0.000 1.057 104 I HN 0.023 nan 8.210 nan 0.000 0.413 105 A N -0.202 122.649 122.820 0.051 0.000 1.933 105 A HA -0.221 4.099 4.320 0.000 0.000 0.218 105 A C 2.434 179.980 177.584 -0.064 0.000 1.175 105 A CA 1.753 53.786 52.037 -0.007 0.000 0.628 105 A CB -1.145 17.834 19.000 -0.035 0.000 0.814 105 A HN 0.542 nan 8.150 nan 0.000 0.444 106 C N -2.293 116.952 119.300 -0.092 0.000 2.446 106 C HA -0.065 4.395 4.460 0.000 0.000 0.277 106 C C 2.472 177.291 174.990 -0.285 0.000 1.275 106 C CA 0.858 59.741 59.018 -0.226 0.000 1.727 106 C CB -1.630 25.935 27.740 -0.292 0.000 2.010 106 C HN 0.713 nan 8.230 nan 0.000 0.486 107 Y N 0.906 121.134 120.300 -0.120 0.000 2.242 107 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 107 Y C 2.309 178.127 175.900 -0.137 0.000 1.137 107 Y CA 1.936 59.966 58.100 -0.116 0.000 1.181 107 Y CB -0.392 38.039 38.460 -0.048 0.000 0.989 107 Y HN 0.318 nan 8.280 nan 0.000 0.527 108 D N 0.203 120.622 120.400 0.032 0.000 2.097 108 D HA -0.176 4.464 4.640 0.000 0.000 0.195 108 D C 2.030 178.285 176.300 -0.075 0.000 0.989 108 D CA 1.298 55.289 54.000 -0.014 0.000 0.827 108 D CB -0.285 40.531 40.800 0.027 0.000 0.966 108 D HN 0.282 nan 8.370 nan 0.000 0.456 109 L N -0.360 120.779 121.223 -0.139 0.000 2.083 109 L HA -0.148 4.192 4.340 0.000 0.000 0.209 109 L C 2.737 179.435 176.870 -0.288 0.000 1.083 109 L CA 0.837 55.560 54.840 -0.195 0.000 0.752 109 L CB -0.310 41.608 42.059 -0.233 0.000 0.899 109 L HN 0.153 nan 8.230 nan 0.000 0.433 110 M N -0.882 118.451 119.600 -0.444 0.000 2.117 110 M HA -0.153 4.327 4.480 0.000 0.000 0.262 110 M C 2.315 178.541 176.300 -0.123 0.000 1.065 110 M CA 1.979 56.902 55.300 -0.628 0.000 1.114 110 M CB -0.919 31.316 32.600 -0.608 0.000 1.361 110 M HN 0.364 nan 8.290 nan 0.000 0.408 111 G N -0.346 108.414 108.800 -0.067 0.000 2.418 111 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 111 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 111 G C 1.406 176.304 174.900 -0.002 0.000 1.158 111 G CA 0.496 45.588 45.100 -0.013 0.000 0.771 111 G HN 0.489 nan 8.290 nan 0.000 0.545 112 Q N -0.261 119.526 119.800 -0.021 0.000 2.079 112 Q HA -0.076 4.265 4.340 0.000 0.000 0.200 112 Q C 2.501 178.516 176.000 0.025 0.000 0.974 112 Q CA 1.426 57.228 55.803 -0.001 0.000 0.840 112 Q CB -0.112 28.619 28.738 -0.013 0.000 0.898 112 Q HN 0.337 nan 8.270 nan 0.000 0.430 113 K N 1.000 121.426 120.400 0.043 0.000 2.097 113 K HA -0.057 4.264 4.320 0.000 0.000 0.205 113 K C 1.654 178.337 176.600 0.138 0.000 1.050 113 K CA 1.393 57.749 56.287 0.114 0.000 0.938 113 K CB -0.307 32.326 32.500 0.221 0.000 0.718 113 K HN 0.158 nan 8.250 nan 0.000 0.442 114 A N 0.147 123.068 122.820 0.169 0.000 2.167 114 A HA 0.002 4.322 4.320 0.000 0.000 0.214 114 A C 0.014 177.634 177.584 0.059 0.000 1.151 114 A CA 0.749 52.861 52.037 0.124 0.000 0.735 114 A CB -0.313 18.782 19.000 0.157 0.000 0.802 114 A HN 0.498 nan 8.150 nan 0.000 0.467 115 Q N -1.682 118.145 119.800 0.045 0.000 2.463 115 Q HA -0.161 4.179 4.340 0.000 0.000 0.299 115 Q C -1.219 174.786 176.000 0.008 0.000 1.353 115 Q CA 0.678 56.495 55.803 0.023 0.000 0.828 115 Q CB -1.759 26.992 28.738 0.022 0.000 1.157 115 Q HN 0.645 nan 8.270 nan 0.000 0.436 116 L N -0.127 121.093 121.223 -0.005 0.000 2.434 116 L HA 0.602 4.942 4.340 0.000 0.000 0.260 116 L C -2.204 174.615 176.870 -0.086 0.000 0.983 116 L CA -2.280 52.533 54.840 -0.046 0.000 0.820 116 L CB 2.106 44.139 42.059 -0.043 0.000 1.361 116 L HN -0.121 nan 8.230 nan 0.000 0.410 117 P HA -0.005 nan 4.420 nan 0.000 0.269 117 P C 0.544 177.708 177.300 -0.227 0.000 1.209 117 P CA -0.384 62.617 63.100 -0.163 0.000 0.776 117 P CB 1.242 32.807 31.700 -0.225 0.000 0.876 118 L N 4.151 125.262 121.223 -0.186 0.000 2.079 118 L HA -0.225 4.115 4.340 0.000 0.000 0.210 118 L C 2.516 179.433 176.870 0.078 0.000 1.081 118 L CA 1.957 56.721 54.840 -0.126 0.000 0.752 118 L CB -1.945 39.895 42.059 -0.364 0.000 0.896 118 L HN 0.447 nan 8.230 nan 0.000 0.433 119 Y N -1.759 118.787 120.300 0.408 0.000 2.384 119 Y HA -0.169 4.381 4.550 0.000 0.000 0.289 119 Y C 2.122 178.112 175.900 0.150 0.000 1.152 119 Y CA 1.164 59.416 58.100 0.253 0.000 1.258 119 Y CB -1.148 37.422 38.460 0.183 0.000 0.979 119 Y HN 0.264 nan 8.280 nan 0.000 0.549 120 Q N 0.775 120.387 119.800 -0.313 0.000 2.123 120 Q HA 0.008 4.348 4.340 0.000 0.000 0.199 120 Q C 2.324 178.329 176.000 0.009 0.000 0.966 120 Q CA 1.210 56.930 55.803 -0.139 0.000 0.845 120 Q CB -0.218 28.359 28.738 -0.268 0.000 0.907 120 Q HN 0.614 nan 8.270 nan 0.000 0.439 121 L N 0.113 121.346 121.223 0.017 0.000 2.313 121 L HA -0.040 4.300 4.340 0.000 0.000 0.214 121 L C 1.844 178.782 176.870 0.115 0.000 1.119 121 L CA 0.480 55.371 54.840 0.084 0.000 0.809 121 L CB -0.088 42.043 42.059 0.120 0.000 0.933 121 L HN 0.129 nan 8.230 nan 0.000 0.449 122 L N -1.193 120.096 121.223 0.111 0.000 2.592 122 L HA 0.235 4.576 4.340 0.000 0.000 0.227 122 L C 1.367 178.296 176.870 0.099 0.000 1.127 122 L CA 0.621 55.518 54.840 0.095 0.000 0.884 122 L CB 0.095 42.191 42.059 0.062 0.000 1.065 122 L HN 0.389 nan 8.230 nan 0.000 0.457 123 G N -1.547 107.326 108.800 0.123 0.000 3.382 123 G HA2 -0.105 3.855 3.960 0.000 0.000 0.214 123 G HA3 -0.105 3.855 3.960 0.000 0.000 0.214 123 G C 0.935 175.942 174.900 0.179 0.000 1.025 123 G CA -0.128 45.048 45.100 0.125 0.000 0.869 123 G HN 0.247 nan 8.290 nan 0.000 0.458 124 G N -0.260 108.682 108.800 0.237 0.000 2.212 124 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 124 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 124 G C 0.908 175.967 174.900 0.266 0.000 1.002 124 G CA 1.339 46.615 45.100 0.294 0.000 0.729 124 G HN 1.343 nan 8.290 nan 0.000 0.517 125 Y N 0.577 120.934 120.300 0.096 0.000 2.274 125 Y HA 0.228 4.779 4.550 0.000 0.000 0.290 125 Y C 1.307 177.214 175.900 0.011 0.000 1.145 125 Y CA 1.856 59.983 58.100 0.046 0.000 1.203 125 Y CB 0.399 38.876 38.460 0.028 0.000 0.984 125 Y HN 0.372 nan 8.280 nan 0.000 0.533 126 D N -2.214 118.198 120.400 0.020 0.000 2.665 126 D HA 0.122 4.762 4.640 0.000 0.000 0.287 126 D C -0.978 175.103 176.300 -0.365 0.000 1.266 126 D CA -0.297 53.607 54.000 -0.159 0.000 0.830 126 D CB 0.740 41.467 40.800 -0.122 0.000 1.356 126 D HN 0.136 nan 8.370 nan 0.000 0.437 127 N N 0.218 118.620 118.700 -0.496 0.000 2.291 127 N HA 0.099 4.839 4.740 0.000 0.000 0.244 127 N C -0.623 174.569 175.510 -0.529 0.000 1.216 127 N CA -0.192 52.299 53.050 -0.931 0.000 0.879 127 N CB 0.479 38.505 38.487 -0.767 0.000 1.167 127 N HN 0.551 nan 8.380 nan 0.000 0.515 128 Q N -1.945 117.656 119.800 -0.332 0.000 2.633 128 Q HA 0.645 4.986 4.340 0.000 0.000 0.289 128 Q C -2.039 173.882 176.000 -0.131 0.000 0.940 128 Q CA -1.103 54.577 55.803 -0.205 0.000 0.785 128 Q CB 1.883 30.531 28.738 -0.150 0.000 1.467 128 Q HN -0.105 nan 8.270 nan 0.000 0.401 129 V N 1.291 121.155 119.914 -0.083 0.000 2.971 129 V HA 0.635 4.755 4.120 0.000 0.000 0.309 129 V C -1.678 174.413 176.094 -0.005 0.000 1.130 129 V CA -0.817 61.462 62.300 -0.034 0.000 0.964 129 V CB 2.178 33.987 31.823 -0.023 0.000 1.029 129 V HN 0.814 nan 8.190 nan 0.000 0.427 130 I N 4.681 125.261 120.570 0.016 0.000 2.354 130 I HA 0.467 4.637 4.170 0.000 0.000 0.292 130 I C 0.169 176.337 176.117 0.086 0.000 0.989 130 I CA -0.167 61.157 61.300 0.040 0.000 1.188 130 I CB 1.844 39.860 38.000 0.027 0.000 1.342 130 I HN 0.688 nan 8.210 nan 0.000 0.457 131 T N 3.565 118.210 114.554 0.153 0.000 2.940 131 T HA 0.383 4.733 4.350 0.000 0.000 0.288 131 T C -0.488 174.402 174.700 0.317 0.000 1.033 131 T CA -0.693 61.529 62.100 0.203 0.000 1.033 131 T CB 1.315 70.312 68.868 0.216 0.000 1.079 131 T HN 0.699 nan 8.240 nan 0.000 0.496 132 D N 1.824 122.358 120.400 0.223 0.000 2.478 132 D HA 0.484 5.124 4.640 0.000 0.000 0.274 132 D C -0.336 176.010 176.300 0.078 0.000 1.234 132 D CA -0.579 53.537 54.000 0.192 0.000 1.069 132 D CB 0.488 41.341 40.800 0.089 0.000 1.113 132 D HN 0.578 nan 8.370 nan 0.000 0.571 133 I N -1.370 119.092 120.570 -0.179 0.000 2.619 133 I HA 0.294 4.464 4.170 0.000 0.000 0.292 133 I C -1.147 174.861 176.117 -0.183 0.000 1.100 133 I CA -0.498 60.601 61.300 -0.335 0.000 1.043 133 I CB 2.016 39.411 38.000 -1.008 0.000 1.239 133 I HN 0.324 nan 8.210 nan 0.000 0.420 134 T N 7.613 122.099 114.554 -0.115 0.000 2.845 134 T HA 0.489 4.839 4.350 0.000 0.000 0.288 134 T C -0.275 174.421 174.700 -0.008 0.000 0.980 134 T CA -0.322 61.765 62.100 -0.021 0.000 1.071 134 T CB 0.833 69.745 68.868 0.072 0.000 0.941 134 T HN 0.322 nan 8.240 nan 0.000 0.487 135 L N 2.879 124.134 121.223 0.054 0.000 2.280 135 L HA 0.507 4.847 4.340 0.000 0.000 0.287 135 L C 1.175 178.141 176.870 0.161 0.000 1.023 135 L CA -0.984 53.895 54.840 0.066 0.000 0.819 135 L CB 1.079 43.149 42.059 0.018 0.000 1.212 135 L HN 0.747 nan 8.230 nan 0.000 0.420 136 G N 3.485 112.438 108.800 0.255 0.000 2.594 136 G HA2 0.313 4.274 3.960 0.000 0.000 0.243 136 G HA3 0.313 4.274 3.960 0.000 0.000 0.243 136 G C 0.133 175.079 174.900 0.075 0.000 1.229 136 G CA -0.622 44.627 45.100 0.248 0.000 0.843 136 G HN 0.521 nan 8.290 nan 0.000 0.578 137 I N 1.433 122.000 120.570 -0.005 0.000 2.741 137 I HA 0.072 4.242 4.170 0.000 0.000 0.288 137 I C 0.368 176.484 176.117 -0.001 0.000 1.192 137 I CA 0.783 62.071 61.300 -0.021 0.000 1.426 137 I CB 0.313 38.276 38.000 -0.062 0.000 1.367 137 I HN 0.424 nan 8.210 nan 0.000 0.563 138 D N 4.631 125.033 120.400 0.002 0.000 2.851 138 D HA 0.169 4.809 4.640 0.000 0.000 0.339 138 D C -0.897 175.404 176.300 0.001 0.000 1.347 138 D CA -0.519 53.484 54.000 0.005 0.000 0.888 138 D CB 1.507 42.315 40.800 0.014 0.000 1.431 138 D HN 0.265 nan 8.370 nan 0.000 0.509 139 E N 0.748 120.949 120.200 0.001 0.000 2.398 139 E HA 0.143 4.494 4.350 0.000 0.000 0.263 139 E C -1.616 174.980 176.600 -0.006 0.000 1.046 139 E CA -1.123 55.276 56.400 -0.002 0.000 0.908 139 E CB 0.791 30.491 29.700 -0.001 0.000 0.963 139 E HN 0.165 nan 8.360 nan 0.000 0.431 140 P HA -0.207 nan 4.420 nan 0.000 0.216 140 P C 0.702 177.992 177.300 -0.017 0.000 1.157 140 P CA 1.652 64.740 63.100 -0.019 0.000 0.880 140 P CB 0.181 31.865 31.700 -0.025 0.000 0.791 141 N N -0.753 117.940 118.700 -0.012 0.000 2.018 141 N HA -0.140 4.600 4.740 0.000 0.000 0.196 141 N C 1.598 177.104 175.510 -0.007 0.000 1.043 141 N CA 1.278 54.322 53.050 -0.009 0.000 0.856 141 N CB -0.891 37.593 38.487 -0.005 0.000 1.042 141 N HN -0.052 nan 8.380 nan 0.000 0.423 142 V N 1.780 121.692 119.914 -0.004 0.000 2.343 142 V HA -0.236 3.884 4.120 0.000 0.000 0.247 142 V C 2.344 178.437 176.094 -0.002 0.000 1.051 142 V CA 1.595 63.895 62.300 -0.001 0.000 1.036 142 V CB -0.524 31.301 31.823 0.004 0.000 0.654 142 V HN 0.333 nan 8.190 nan 0.000 0.451 143 M N -0.043 119.555 119.600 -0.004 0.000 2.080 143 M HA -0.190 4.290 4.480 0.000 0.000 0.260 143 M C 2.441 178.734 176.300 -0.012 0.000 1.068 143 M CA 2.270 57.567 55.300 -0.005 0.000 1.109 143 M CB -0.654 31.942 32.600 -0.007 0.000 1.342 143 M HN 0.416 nan 8.290 nan 0.000 0.405 144 A N -0.333 122.477 122.820 -0.017 0.000 1.940 144 A HA -0.197 4.124 4.320 0.000 0.000 0.219 144 A C 2.104 179.680 177.584 -0.014 0.000 1.176 144 A CA 1.379 53.404 52.037 -0.021 0.000 0.631 144 A CB -0.656 18.329 19.000 -0.025 0.000 0.814 144 A HN 0.479 nan 8.150 nan 0.000 0.446 145 Q N -0.055 119.740 119.800 -0.010 0.000 2.030 145 Q HA -0.198 4.143 4.340 0.000 0.000 0.204 145 Q C 2.034 178.031 176.000 -0.005 0.000 0.986 145 Q CA 2.000 57.800 55.803 -0.006 0.000 0.843 145 Q CB -0.321 28.415 28.738 -0.003 0.000 0.904 145 Q HN 0.732 nan 8.270 nan 0.000 0.420 146 K N -0.031 120.365 120.400 -0.006 0.000 2.209 146 K HA -0.068 4.252 4.320 0.000 0.000 0.204 146 K C 2.029 178.621 176.600 -0.014 0.000 1.048 146 K CA 0.890 57.171 56.287 -0.009 0.000 0.940 146 K CB -0.095 32.400 32.500 -0.009 0.000 0.729 146 K HN 0.137 nan 8.250 nan 0.000 0.451 147 A N 1.081 123.893 122.820 -0.014 0.000 1.902 147 A HA -0.123 4.197 4.320 0.000 0.000 0.217 147 A C 2.359 179.943 177.584 -0.000 0.000 1.181 147 A CA 1.368 53.396 52.037 -0.014 0.000 0.623 147 A CB -0.618 18.371 19.000 -0.018 0.000 0.818 147 A HN 0.062 nan 8.150 nan 0.000 0.443 148 V N 0.088 120.001 119.914 -0.000 0.000 2.343 148 V HA -0.273 3.847 4.120 0.000 0.000 0.247 148 V C 2.392 178.495 176.094 0.015 0.000 1.051 148 V CA 2.270 64.574 62.300 0.006 0.000 1.036 148 V CB -0.885 30.939 31.823 0.002 0.000 0.654 148 V HN 0.630 nan 8.190 nan 0.000 0.451 149 E N -0.130 120.076 120.200 0.010 0.000 2.058 149 E HA -0.259 4.091 4.350 0.000 0.000 0.194 149 E C 2.301 178.923 176.600 0.037 0.000 0.997 149 E CA 1.298 57.707 56.400 0.014 0.000 0.801 149 E CB -0.117 29.586 29.700 0.004 0.000 0.746 149 E HN 0.381 nan 8.360 nan 0.000 0.450 150 K N 0.250 120.673 120.400 0.038 0.000 2.057 150 K HA -0.075 4.246 4.320 0.000 0.000 0.206 150 K C 1.995 178.718 176.600 0.206 0.000 1.050 150 K CA 0.551 56.898 56.287 0.099 0.000 0.935 150 K CB -0.554 31.922 32.500 -0.040 0.000 0.715 150 K HN -0.020 nan 8.250 nan 0.000 0.439 151 V N 1.249 121.233 119.914 0.116 0.000 2.407 151 V HA -0.235 3.885 4.120 0.000 0.000 0.248 151 V C 2.265 178.399 176.094 0.066 0.000 1.055 151 V CA 1.694 64.056 62.300 0.103 0.000 1.049 151 V CB -0.373 31.483 31.823 0.055 0.000 0.662 151 V HN 0.353 nan 8.190 nan 0.000 0.455 152 K N -0.114 120.315 120.400 0.048 0.000 2.283 152 K HA -0.062 4.259 4.320 0.000 0.000 0.202 152 K C 1.853 178.455 176.600 0.003 0.000 1.048 152 K CA 1.030 57.327 56.287 0.018 0.000 0.948 152 K CB -0.093 32.414 32.500 0.012 0.000 0.742 152 K HN 0.430 nan 8.250 nan 0.000 0.458 153 L N -0.667 120.579 121.223 0.037 0.000 2.552 153 L HA 0.076 4.417 4.340 0.000 0.000 0.227 153 L C 1.227 177.990 176.870 -0.177 0.000 1.146 153 L CA 0.726 55.554 54.840 -0.019 0.000 0.858 153 L CB 0.155 42.280 42.059 0.110 0.000 0.969 153 L HN 0.594 nan 8.230 nan 0.000 0.451 154 G N -0.971 107.749 108.800 -0.134 0.000 2.192 154 G HA2 -0.239 3.721 3.960 0.000 0.000 0.193 154 G HA3 -0.239 3.721 3.960 0.000 0.000 0.193 154 G C 0.060 174.806 174.900 -0.257 0.000 0.999 154 G CA -0.712 44.254 45.100 -0.224 0.000 0.659 154 G HN 0.098 nan 8.290 nan 0.000 0.503 155 F N 2.479 122.406 119.950 -0.038 0.000 2.504 155 F HA 0.418 4.945 4.527 0.001 0.000 0.369 155 F C 1.397 177.194 175.800 -0.005 0.000 1.082 155 F CA 0.135 58.125 58.000 -0.018 0.000 1.216 155 F CB 1.129 40.118 39.000 -0.018 0.000 1.108 155 F HN 0.175 nan 8.300 nan 0.000 0.554 156 D N -0.739 119.758 120.400 0.162 0.000 2.369 156 D HA 0.057 4.697 4.640 0.000 0.000 0.211 156 D C -0.045 176.321 176.300 0.111 0.000 1.077 156 D CA 0.147 54.209 54.000 0.104 0.000 0.842 156 D CB -0.030 40.806 40.800 0.060 0.000 0.947 156 D HN 0.304 nan 8.370 nan 0.000 0.509 157 T N 0.727 115.371 114.554 0.150 0.000 2.928 157 T HA 0.526 4.876 4.350 0.000 0.000 0.296 157 T C -0.531 174.224 174.700 0.091 0.000 1.000 157 T CA -0.646 61.520 62.100 0.110 0.000 0.989 157 T CB 1.747 70.679 68.868 0.107 0.000 1.005 157 T HN 0.004 nan 8.240 nan 0.000 0.442 158 L N 2.685 123.938 121.223 0.049 0.000 2.346 158 L HA 0.603 4.944 4.340 0.000 0.000 0.276 158 L C 0.023 176.902 176.870 0.014 0.000 1.006 158 L CA -1.023 53.822 54.840 0.008 0.000 0.817 158 L CB 2.113 44.170 42.059 -0.004 0.000 1.272 158 L HN 0.427 nan 8.230 nan 0.000 0.421 159 K N 4.004 124.407 120.400 0.004 0.000 2.263 159 K HA 0.564 4.884 4.320 0.000 0.000 0.272 159 K C -1.018 175.598 176.600 0.026 0.000 1.033 159 K CA -0.404 55.896 56.287 0.022 0.000 0.884 159 K CB 0.864 33.383 32.500 0.031 0.000 1.107 159 K HN 0.519 nan 8.250 nan 0.000 0.460 160 I N 4.992 125.576 120.570 0.024 0.000 2.321 160 I HA 0.218 4.388 4.170 0.000 0.000 0.291 160 I C 0.069 176.194 176.117 0.013 0.000 0.998 160 I CA -0.920 60.393 61.300 0.021 0.000 1.227 160 I CB 1.329 39.338 38.000 0.014 0.000 1.368 160 I HN 0.344 nan 8.210 nan 0.000 0.466 161 K N 6.401 126.809 120.400 0.013 0.000 2.276 161 K HA 0.522 4.842 4.320 0.000 0.000 0.283 161 K C -0.325 176.250 176.600 -0.042 0.000 1.044 161 K CA -0.203 56.065 56.287 -0.033 0.000 0.944 161 K CB 1.820 34.288 32.500 -0.054 0.000 1.012 161 K HN 0.547 nan 8.250 nan 0.000 0.472 162 V N -2.039 117.830 119.914 -0.075 0.000 3.167 162 V HA 0.929 5.049 4.120 0.000 0.000 0.310 162 V C 0.382 176.403 176.094 -0.122 0.000 1.207 162 V CA -0.295 61.981 62.300 -0.040 0.000 1.059 162 V CB 1.800 33.660 31.823 0.062 0.000 1.079 162 V HN 0.804 nan 8.190 nan 0.000 0.446 163 G N -0.190 108.585 108.800 -0.042 0.000 2.207 163 G HA2 0.000 3.961 3.960 0.000 0.000 0.193 163 G HA3 0.000 3.961 3.960 0.000 0.000 0.193 163 G C 0.328 175.218 174.900 -0.016 0.000 1.050 163 G CA 0.796 45.831 45.100 -0.109 0.000 0.780 163 G HN 1.847 nan 8.290 nan 0.000 0.504 164 T N -2.616 111.968 114.554 0.050 0.000 3.000 164 T HA 0.577 4.927 4.350 0.000 0.000 0.248 164 T C 1.124 175.869 174.700 0.075 0.000 1.034 164 T CA 0.915 63.036 62.100 0.034 0.000 1.060 164 T CB 1.516 70.392 68.868 0.012 0.000 0.983 164 T HN 1.820 nan 8.240 nan 0.000 0.482 165 G N 0.395 109.276 108.800 0.134 0.000 2.405 165 G HA2 0.432 4.392 3.960 0.000 0.000 0.312 165 G HA3 0.432 4.392 3.960 0.000 0.000 0.312 165 G C 0.197 175.168 174.900 0.117 0.000 1.579 165 G CA -0.361 44.809 45.100 0.118 0.000 0.933 165 G HN 0.223 nan 8.290 nan 0.000 0.628 166 I N 1.065 121.664 120.570 0.048 0.000 2.143 166 I HA -0.271 3.899 4.170 0.000 0.000 0.245 166 I C 2.770 178.845 176.117 -0.071 0.000 1.068 166 I CA 2.708 63.936 61.300 -0.120 0.000 1.326 166 I CB 0.147 37.990 38.000 -0.261 0.000 1.028 166 I HN 0.765 nan 8.210 nan 0.000 0.412 167 E N 1.864 122.039 120.200 -0.042 0.000 2.077 167 E HA -0.233 4.118 4.350 0.000 0.000 0.193 167 E C 2.039 178.631 176.600 -0.014 0.000 0.989 167 E CA 1.654 58.035 56.400 -0.032 0.000 0.800 167 E CB -0.864 28.822 29.700 -0.022 0.000 0.746 167 E HN 0.617 nan 8.360 nan 0.000 0.452 168 A N 1.753 124.578 122.820 0.007 0.000 1.930 168 A HA -0.121 4.200 4.320 0.000 0.000 0.215 168 A C 1.858 179.456 177.584 0.022 0.000 1.176 168 A CA 1.408 53.453 52.037 0.012 0.000 0.632 168 A CB -0.300 18.712 19.000 0.020 0.000 0.819 168 A HN 0.141 nan 8.150 nan 0.000 0.445 169 D N 0.068 120.506 120.400 0.064 0.000 2.144 169 D HA -0.127 4.513 4.640 0.000 0.000 0.199 169 D C 1.665 177.993 176.300 0.047 0.000 0.984 169 D CA 1.094 55.159 54.000 0.107 0.000 0.834 169 D CB -0.275 40.697 40.800 0.287 0.000 0.955 169 D HN 0.359 nan 8.370 nan 0.000 0.465 170 I N 1.481 122.048 120.570 -0.004 0.000 2.315 170 I HA -0.165 4.005 4.170 0.000 0.000 0.248 170 I C 2.455 178.505 176.117 -0.112 0.000 1.117 170 I CA 0.547 61.808 61.300 -0.065 0.000 1.404 170 I CB -0.662 37.296 38.000 -0.071 0.000 1.071 170 I HN -0.109 nan 8.210 nan 0.000 0.419 171 A N 0.288 123.064 122.820 -0.073 0.000 1.933 171 A HA -0.202 4.119 4.320 0.000 0.000 0.218 171 A C 2.455 179.987 177.584 -0.088 0.000 1.175 171 A CA 1.441 53.431 52.037 -0.079 0.000 0.628 171 A CB -0.519 18.457 19.000 -0.041 0.000 0.814 171 A HN 0.325 nan 8.150 nan 0.000 0.444 172 R N -0.599 119.866 120.500 -0.059 0.000 2.080 172 R HA -0.112 4.228 4.340 0.000 0.000 0.236 172 R C 2.057 178.306 176.300 -0.085 0.000 1.137 172 R CA 1.643 57.713 56.100 -0.051 0.000 0.943 172 R CB -0.760 29.529 30.300 -0.018 0.000 0.846 172 R HN 0.398 nan 8.270 nan 0.000 0.431 173 V N 1.767 121.616 119.914 -0.109 0.000 2.343 173 V HA -0.287 3.834 4.120 0.000 0.000 0.247 173 V C 2.478 178.401 176.094 -0.285 0.000 1.051 173 V CA 1.921 64.128 62.300 -0.155 0.000 1.036 173 V CB -0.586 31.153 31.823 -0.139 0.000 0.654 173 V HN 0.361 nan 8.190 nan 0.000 0.451 174 K N 0.574 120.721 120.400 -0.422 0.000 2.032 174 K HA -0.231 4.089 4.320 0.000 0.000 0.209 174 K C 2.204 178.673 176.600 -0.219 0.000 1.048 174 K CA 1.827 57.794 56.287 -0.534 0.000 0.927 174 K CB -0.391 31.850 32.500 -0.433 0.000 0.712 174 K HN 0.415 nan 8.250 nan 0.000 0.441 175 A N 1.342 124.077 122.820 -0.142 0.000 1.902 175 A HA -0.138 4.183 4.320 0.000 0.000 0.217 175 A C 2.125 179.664 177.584 -0.074 0.000 1.181 175 A CA 1.621 53.612 52.037 -0.078 0.000 0.623 175 A CB -0.574 18.392 19.000 -0.056 0.000 0.818 175 A HN 0.381 nan 8.150 nan 0.000 0.443 176 I N -1.071 119.448 120.570 -0.086 0.000 2.179 176 I HA -0.253 3.918 4.170 0.000 0.000 0.242 176 I C 2.684 178.744 176.117 -0.095 0.000 1.088 176 I CA 1.752 63.008 61.300 -0.073 0.000 1.357 176 I CB -0.290 37.673 38.000 -0.062 0.000 1.051 176 I HN 0.308 nan 8.210 nan 0.000 0.409 177 R N 1.463 121.885 120.500 -0.130 0.000 2.083 177 R HA -0.184 4.156 4.340 0.000 0.000 0.237 177 R C 2.100 178.279 176.300 -0.202 0.000 1.137 177 R CA 1.687 57.667 56.100 -0.199 0.000 0.951 177 R CB -0.530 29.666 30.300 -0.172 0.000 0.851 177 R HN 0.264 nan 8.270 nan 0.000 0.434 178 E N 0.093 120.232 120.200 -0.100 0.000 2.118 178 E HA -0.155 4.195 4.350 0.000 0.000 0.195 178 E C 1.820 178.394 176.600 -0.044 0.000 0.992 178 E CA 1.501 57.875 56.400 -0.044 0.000 0.804 178 E CB -0.332 29.373 29.700 0.009 0.000 0.741 178 E HN 0.502 nan 8.360 nan 0.000 0.458 179 A N 0.899 123.690 122.820 -0.049 0.000 1.970 179 A HA -0.068 4.252 4.320 0.000 0.000 0.216 179 A C 2.364 179.928 177.584 -0.034 0.000 1.170 179 A CA 1.441 53.459 52.037 -0.032 0.000 0.645 179 A CB -0.162 18.821 19.000 -0.028 0.000 0.816 179 A HN 0.202 nan 8.150 nan 0.000 0.447 180 V N -4.364 115.516 119.914 -0.057 0.000 3.621 180 V HA 0.564 4.684 4.120 0.000 0.000 0.263 180 V C 1.072 177.135 176.094 -0.052 0.000 1.272 180 V CA 0.507 62.780 62.300 -0.044 0.000 1.080 180 V CB -0.970 30.830 31.823 -0.039 0.000 0.816 180 V HN 1.667 nan 8.190 nan 0.000 0.451 181 G N 0.265 108.998 108.800 -0.112 0.000 2.710 181 G HA2 -0.188 3.772 3.960 0.000 0.000 0.668 181 G HA3 -0.188 3.772 3.960 0.000 0.000 0.668 181 G C -0.480 174.306 174.900 -0.189 0.000 1.320 181 G CA -0.063 44.978 45.100 -0.098 0.000 0.860 181 G HN 0.280 nan 8.290 nan 0.000 0.538 182 F N 0.336 120.312 119.950 0.043 0.000 2.773 182 F HA 0.223 4.750 4.527 0.001 0.000 0.304 182 F C 2.007 177.829 175.800 0.037 0.000 1.129 182 F CA 0.600 58.626 58.000 0.043 0.000 1.378 182 F CB 0.484 39.504 39.000 0.033 0.000 1.095 182 F HN 0.370 nan 8.300 nan 0.000 0.565 183 D N 0.114 120.604 120.400 0.149 0.000 2.349 183 D HA 0.047 4.687 4.640 0.000 0.000 0.215 183 D C 0.752 177.098 176.300 0.077 0.000 1.016 183 D CA 0.711 54.774 54.000 0.105 0.000 0.870 183 D CB 0.630 41.476 40.800 0.077 0.000 0.917 183 D HN 0.068 nan 8.370 nan 0.000 0.524 184 I N 1.461 122.067 120.570 0.060 0.000 2.359 184 I HA 0.154 4.325 4.170 0.000 0.000 0.294 184 I C 0.649 176.799 176.117 0.056 0.000 0.987 184 I CA -0.715 60.614 61.300 0.049 0.000 1.225 184 I CB 1.351 39.366 38.000 0.026 0.000 1.366 184 I HN -0.420 nan 8.210 nan 0.000 0.466 185 K N 6.482 126.921 120.400 0.065 0.000 2.322 185 K HA 0.492 4.813 4.320 0.000 0.000 0.283 185 K C -0.853 175.781 176.600 0.057 0.000 1.042 185 K CA -0.291 56.037 56.287 0.069 0.000 0.958 185 K CB 0.946 33.488 32.500 0.070 0.000 0.984 185 K HN 0.424 nan 8.250 nan 0.000 0.473 186 L N 4.990 126.248 121.223 0.058 0.000 2.349 186 L HA 0.458 4.799 4.340 0.000 0.000 0.278 186 L C -0.135 176.769 176.870 0.057 0.000 0.996 186 L CA -0.866 54.002 54.840 0.047 0.000 0.825 186 L CB 1.375 43.454 42.059 0.034 0.000 1.243 186 L HN 0.596 nan 8.230 nan 0.000 0.412 187 R N 3.886 124.415 120.500 0.049 0.000 2.637 187 R HA 0.846 5.186 4.340 0.000 0.000 0.291 187 R C -1.391 174.935 176.300 0.043 0.000 0.963 187 R CA -0.875 55.255 56.100 0.051 0.000 0.901 187 R CB 1.693 32.021 30.300 0.047 0.000 1.160 187 R HN 0.449 nan 8.270 nan 0.000 0.457 188 L N 1.191 122.443 121.223 0.048 0.000 2.334 188 L HA 0.510 4.850 4.340 0.000 0.000 0.272 188 L C -0.572 176.294 176.870 -0.006 0.000 1.020 188 L CA -1.062 53.798 54.840 0.034 0.000 0.812 188 L CB 1.746 43.852 42.059 0.078 0.000 1.264 188 L HN 0.664 nan 8.230 nan 0.000 0.439 189 D N 0.573 120.944 120.400 -0.050 0.000 2.575 189 D HA 0.434 5.074 4.640 0.000 0.000 0.250 189 D C 0.044 176.219 176.300 -0.209 0.000 1.279 189 D CA -0.359 53.580 54.000 -0.101 0.000 0.925 189 D CB 2.281 43.048 40.800 -0.056 0.000 1.261 189 D HN 0.590 nan 8.370 nan 0.000 0.567 190 A N 3.569 126.169 122.820 -0.366 0.000 2.238 190 A HA 0.085 4.405 4.320 0.000 0.000 0.210 190 A C 0.890 178.198 177.584 -0.461 0.000 1.179 190 A CA -0.052 51.606 52.037 -0.632 0.000 0.827 190 A CB -0.203 17.980 19.000 -1.362 0.000 0.856 190 A HN 0.704 nan 8.150 nan 0.000 0.488 191 N N 0.407 118.932 118.700 -0.292 0.000 2.705 191 N HA -0.232 4.509 4.740 0.000 0.000 0.255 191 N C -0.369 175.016 175.510 -0.208 0.000 1.008 191 N CA 1.291 54.218 53.050 -0.206 0.000 0.742 191 N CB -1.387 36.986 38.487 -0.190 0.000 0.906 191 N HN 0.782 nan 8.380 nan 0.000 0.541 192 Q N -4.202 115.471 119.800 -0.211 0.000 2.452 192 Q HA -0.313 4.027 4.340 0.000 0.000 0.248 192 Q C 1.039 176.936 176.000 -0.172 0.000 0.874 192 Q CA 1.160 56.870 55.803 -0.155 0.000 1.208 192 Q CB -1.752 26.933 28.738 -0.089 0.000 1.569 192 Q HN 0.661 nan 8.270 nan 0.000 0.579 193 A N -0.544 122.085 122.820 -0.318 0.000 2.066 193 A HA -0.029 4.291 4.320 0.000 0.000 0.218 193 A C 0.405 177.973 177.584 -0.027 0.000 1.157 193 A CA 0.693 52.581 52.037 -0.249 0.000 0.670 193 A CB 0.072 18.852 19.000 -0.365 0.000 0.804 193 A HN 0.431 nan 8.150 nan 0.000 0.453 194 W N 0.035 121.331 121.300 -0.006 0.000 2.578 194 W HA 0.506 5.167 4.660 0.001 0.000 0.353 194 W C 0.333 176.857 176.519 0.009 0.000 1.088 194 W CA -0.670 56.676 57.345 0.002 0.000 1.235 194 W CB -0.059 29.407 29.460 0.010 0.000 1.362 194 W HN 0.125 nan 8.180 nan 0.000 0.592 195 T N -0.865 113.842 114.554 0.256 0.000 2.882 195 T HA 0.194 4.544 4.350 0.000 0.000 0.287 195 T C -1.185 173.618 174.700 0.172 0.000 1.014 195 T CA -1.400 60.788 62.100 0.147 0.000 1.049 195 T CB 1.778 70.697 68.868 0.085 0.000 1.001 195 T HN 0.158 nan 8.240 nan 0.000 0.525 196 P HA -0.183 nan 4.420 nan 0.000 0.216 196 P C 1.353 178.791 177.300 0.231 0.000 1.153 196 P CA 1.344 64.568 63.100 0.208 0.000 0.858 196 P CB 0.186 31.997 31.700 0.184 0.000 0.789 197 K N -0.225 120.259 120.400 0.141 0.000 2.026 197 K HA -0.150 4.170 4.320 0.000 0.000 0.208 197 K C 1.798 178.439 176.600 0.067 0.000 1.048 197 K CA 1.738 58.101 56.287 0.126 0.000 0.929 197 K CB -0.401 32.125 32.500 0.043 0.000 0.713 197 K HN -0.108 nan 8.250 nan 0.000 0.439 198 D N 0.161 120.580 120.400 0.032 0.000 2.219 198 D HA -0.072 4.568 4.640 0.000 0.000 0.205 198 D C 1.650 177.847 176.300 -0.172 0.000 0.970 198 D CA 1.031 54.987 54.000 -0.073 0.000 0.851 198 D CB -0.064 40.697 40.800 -0.066 0.000 0.943 198 D HN 0.350 nan 8.370 nan 0.000 0.488 199 A N 0.429 123.265 122.820 0.027 0.000 1.858 199 A HA -0.147 4.173 4.320 0.000 0.000 0.216 199 A C 2.494 180.067 177.584 -0.018 0.000 1.190 199 A CA 1.311 53.414 52.037 0.110 0.000 0.617 199 A CB -0.825 18.389 19.000 0.356 0.000 0.827 199 A HN 0.134 nan 8.150 nan 0.000 0.443 200 V N 0.369 120.303 119.914 0.033 0.000 2.287 200 V HA -0.329 3.791 4.120 0.000 0.000 0.248 200 V C 2.469 178.530 176.094 -0.055 0.000 1.053 200 V CA 2.486 64.784 62.300 -0.003 0.000 1.027 200 V CB -0.815 31.020 31.823 0.020 0.000 0.646 200 V HN 0.559 nan 8.190 nan 0.000 0.447 201 K N 0.334 120.685 120.400 -0.081 0.000 2.009 201 K HA -0.184 4.136 4.320 0.000 0.000 0.210 201 K C 2.352 178.850 176.600 -0.169 0.000 1.049 201 K CA 1.668 57.890 56.287 -0.109 0.000 0.929 201 K CB -0.526 31.904 32.500 -0.117 0.000 0.714 201 K HN 0.478 nan 8.250 nan 0.000 0.440 202 A N 1.510 124.135 122.820 -0.325 0.000 1.877 202 A HA -0.159 4.162 4.320 0.000 0.000 0.216 202 A C 2.163 179.613 177.584 -0.223 0.000 1.186 202 A CA 1.400 53.180 52.037 -0.428 0.000 0.620 202 A CB -0.662 17.704 19.000 -1.056 0.000 0.822 202 A HN 0.200 nan 8.150 nan 0.000 0.443 203 I N -0.497 119.986 120.570 -0.146 0.000 2.226 203 I HA -0.314 3.856 4.170 0.000 0.000 0.245 203 I C 2.718 178.841 176.117 0.010 0.000 1.100 203 I CA 1.543 62.841 61.300 -0.004 0.000 1.374 203 I CB -0.500 37.529 38.000 0.047 0.000 1.057 203 I HN 0.463 nan 8.210 nan 0.000 0.413 204 Q N 0.622 120.412 119.800 -0.017 0.000 2.167 204 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 204 Q C 2.419 178.429 176.000 0.016 0.000 0.970 204 Q CA 1.390 57.192 55.803 -0.002 0.000 0.855 204 Q CB -0.228 28.500 28.738 -0.017 0.000 0.911 204 Q HN 0.560 nan 8.270 nan 0.000 0.438 205 A N 0.753 123.576 122.820 0.004 0.000 2.070 205 A HA -0.091 4.230 4.320 0.000 0.000 0.220 205 A C 1.739 179.409 177.584 0.143 0.000 1.159 205 A CA 0.938 52.999 52.037 0.039 0.000 0.656 205 A CB -0.228 18.767 19.000 -0.010 0.000 0.800 205 A HN 0.291 nan 8.150 nan 0.000 0.453 206 L N -1.140 120.177 121.223 0.157 0.000 2.667 206 L HA 0.187 4.528 4.340 0.000 0.000 0.232 206 L C 2.385 179.400 176.870 0.241 0.000 1.138 206 L CA 0.307 55.345 54.840 0.331 0.000 0.921 206 L CB -0.108 42.087 42.059 0.227 0.000 1.180 206 L HN 0.351 nan 8.230 nan 0.000 0.487 207 A N 0.109 122.996 122.820 0.113 0.000 2.093 207 A HA -0.231 4.089 4.320 0.000 0.000 0.222 207 A C 1.641 179.230 177.584 0.010 0.000 1.162 207 A CA 1.900 53.968 52.037 0.052 0.000 0.655 207 A CB -0.250 18.759 19.000 0.016 0.000 0.805 207 A HN 0.390 nan 8.150 nan 0.000 0.461 208 D N -2.627 117.731 120.400 -0.070 0.000 2.369 208 D HA 0.120 4.760 4.640 0.000 0.000 0.211 208 D C 0.126 176.295 176.300 -0.217 0.000 1.077 208 D CA 0.230 54.109 54.000 -0.202 0.000 0.842 208 D CB 0.062 40.667 40.800 -0.326 0.000 0.947 208 D HN 0.606 nan 8.370 nan 0.000 0.509 209 Y N 0.883 121.298 120.300 0.192 0.000 2.468 209 Y HA 0.117 4.667 4.550 0.001 0.000 0.268 209 Y C 0.662 176.741 175.900 0.300 0.000 1.177 209 Y CA -0.235 58.021 58.100 0.260 0.000 1.265 209 Y CB 0.087 38.610 38.460 0.106 0.000 1.103 209 Y HN -0.093 nan 8.280 nan 0.000 0.522 210 Q N 1.402 121.406 119.800 0.339 0.000 2.453 210 Q HA -0.179 4.161 4.340 0.000 0.000 0.350 210 Q C -1.337 174.788 176.000 0.207 0.000 1.447 210 Q CA -0.175 55.788 55.803 0.268 0.000 0.968 210 Q CB -0.962 28.014 28.738 0.397 0.000 1.175 210 Q HN 0.219 nan 8.270 nan 0.000 0.354 211 I N 2.592 123.262 120.570 0.166 0.000 2.325 211 I HA 0.031 4.202 4.170 0.000 0.000 0.291 211 I C 1.594 177.773 176.117 0.103 0.000 1.019 211 I CA 0.393 61.772 61.300 0.131 0.000 1.302 211 I CB 1.136 39.215 38.000 0.131 0.000 1.401 211 I HN 0.616 nan 8.210 nan 0.000 0.485 212 E N 6.659 126.913 120.200 0.090 0.000 2.031 212 E HA -0.139 4.211 4.350 0.000 0.000 0.193 212 E C -0.296 176.343 176.600 0.066 0.000 0.994 212 E CA 1.309 57.754 56.400 0.074 0.000 0.800 212 E CB 0.396 30.136 29.700 0.067 0.000 0.752 212 E HN 0.581 nan 8.360 nan 0.000 0.447 213 L N -3.379 117.884 121.223 0.067 0.000 2.775 213 L HA 0.527 4.867 4.340 0.000 0.000 0.263 213 L C -1.374 175.537 176.870 0.068 0.000 1.017 213 L CA -1.126 53.751 54.840 0.062 0.000 0.891 213 L CB 1.913 44.001 42.059 0.049 0.000 1.482 213 L HN -0.294 nan 8.230 nan 0.000 0.410 214 V N 0.720 120.676 119.914 0.070 0.000 2.444 214 V HA 0.518 4.638 4.120 0.000 0.000 0.294 214 V C -0.338 175.779 176.094 0.038 0.000 1.022 214 V CA -0.319 62.026 62.300 0.075 0.000 0.850 214 V CB 1.370 33.277 31.823 0.140 0.000 0.992 214 V HN 0.894 nan 8.190 nan 0.000 0.426 215 E N 3.285 123.486 120.200 0.002 0.000 2.259 215 E HA 0.320 4.671 4.350 0.000 0.000 0.281 215 E C -0.035 176.530 176.600 -0.059 0.000 1.027 215 E CA -0.631 55.760 56.400 -0.015 0.000 0.838 215 E CB 0.735 30.427 29.700 -0.014 0.000 1.066 215 E HN 0.639 nan 8.360 nan 0.000 0.401 216 Q N 3.903 123.683 119.800 -0.033 0.000 2.410 216 Q HA -0.169 4.171 4.340 0.000 0.000 0.369 216 Q C -1.966 173.965 176.000 -0.115 0.000 1.342 216 Q CA 0.643 56.417 55.803 -0.049 0.000 1.133 216 Q CB -0.111 28.602 28.738 -0.042 0.000 1.288 216 Q HN 0.473 nan 8.270 nan 0.000 0.320 217 P HA -0.073 nan 4.420 nan 0.000 0.222 217 P C 0.418 177.690 177.300 -0.046 0.000 1.153 217 P CA 1.422 64.460 63.100 -0.103 0.000 0.798 217 P CB 0.152 31.956 31.700 0.174 0.000 0.796 218 V N -4.487 115.431 119.914 0.007 0.000 3.181 218 V HA 0.616 4.736 4.120 0.000 0.000 0.314 218 V C -0.052 176.036 176.094 -0.010 0.000 1.173 218 V CA -1.887 60.430 62.300 0.028 0.000 1.052 218 V CB 0.862 32.730 31.823 0.076 0.000 1.123 218 V HN -0.397 nan 8.190 nan 0.000 0.454 219 K N 1.540 121.937 120.400 -0.004 0.000 2.524 219 K HA 0.070 4.390 4.320 0.000 0.000 0.279 219 K C 1.679 178.265 176.600 -0.023 0.000 0.993 219 K CA 1.032 57.307 56.287 -0.019 0.000 1.030 219 K CB 0.302 32.793 32.500 -0.015 0.000 0.891 219 K HN 0.849 nan 8.250 nan 0.000 0.488 220 R N 3.346 123.825 120.500 -0.034 0.000 2.139 220 R HA -0.213 4.128 4.340 0.000 0.000 0.243 220 R C 0.756 177.014 176.300 -0.070 0.000 1.145 220 R CA 1.706 57.776 56.100 -0.049 0.000 0.976 220 R CB -0.175 30.086 30.300 -0.065 0.000 0.866 220 R HN 0.451 nan 8.270 nan 0.000 0.449 221 R N 0.388 120.847 120.500 -0.068 0.000 2.317 221 R HA 0.053 4.393 4.340 0.000 0.000 0.208 221 R C 0.010 176.285 176.300 -0.042 0.000 0.914 221 R CA 0.360 56.417 56.100 -0.071 0.000 1.060 221 R CB 0.092 30.345 30.300 -0.078 0.000 1.015 221 R HN 0.145 nan 8.270 nan 0.000 0.498 222 D N 1.266 121.651 120.400 -0.025 0.000 2.631 222 D HA 0.073 4.713 4.640 0.000 0.000 0.227 222 D C 0.980 177.283 176.300 0.005 0.000 1.146 222 D CA -0.052 53.943 54.000 -0.008 0.000 1.009 222 D CB 0.190 40.992 40.800 0.004 0.000 1.057 222 D HN 0.079 nan 8.370 nan 0.000 0.509 223 L N 0.978 122.199 121.223 -0.003 0.000 2.093 223 L HA -0.094 4.247 4.340 0.000 0.000 0.208 223 L C 2.118 179.004 176.870 0.028 0.000 1.085 223 L CA 0.867 55.712 54.840 0.008 0.000 0.755 223 L CB -0.222 41.835 42.059 -0.003 0.000 0.904 223 L HN 0.314 nan 8.230 nan 0.000 0.435 224 E N 0.399 120.613 120.200 0.024 0.000 2.077 224 E HA -0.180 4.170 4.350 0.000 0.000 0.193 224 E C 2.240 178.884 176.600 0.074 0.000 0.989 224 E CA 1.180 57.603 56.400 0.038 0.000 0.800 224 E CB -0.294 29.415 29.700 0.014 0.000 0.746 224 E HN 0.564 nan 8.360 nan 0.000 0.452 225 G N 1.320 110.156 108.800 0.060 0.000 2.408 225 G HA2 -0.233 3.728 3.960 0.000 0.000 0.217 225 G HA3 -0.233 3.728 3.960 0.000 0.000 0.217 225 G C 1.550 176.543 174.900 0.155 0.000 1.150 225 G CA 0.406 45.567 45.100 0.102 0.000 0.776 225 G HN 0.126 nan 8.290 nan 0.000 0.542 226 L N 0.830 122.112 121.223 0.099 0.000 2.046 226 L HA 0.093 4.434 4.340 0.000 0.000 0.208 226 L C 2.613 179.536 176.870 0.089 0.000 1.077 226 L CA 2.350 57.242 54.840 0.087 0.000 0.747 226 L CB -0.534 41.556 42.059 0.051 0.000 0.896 226 L HN 0.252 nan 8.230 nan 0.000 0.432 227 K N -1.879 118.573 120.400 0.087 0.000 2.097 227 K HA -0.271 4.049 4.320 0.000 0.000 0.206 227 K C 2.273 178.931 176.600 0.095 0.000 1.049 227 K CA 1.669 58.001 56.287 0.075 0.000 0.933 227 K CB -0.441 32.100 32.500 0.068 0.000 0.717 227 K HN 0.416 nan 8.250 nan 0.000 0.442 228 Y N 1.199 121.512 120.300 0.020 0.000 2.128 228 Y HA -0.254 4.297 4.550 0.000 0.000 0.284 228 Y C 1.859 177.776 175.900 0.028 0.000 1.154 228 Y CA 1.629 59.741 58.100 0.021 0.000 1.149 228 Y CB -0.431 38.041 38.460 0.021 0.000 0.976 228 Y HN -0.158 nan 8.280 nan 0.000 0.505 229 V N -0.403 119.521 119.914 0.018 0.000 2.287 229 V HA -0.353 3.767 4.120 0.000 0.000 0.248 229 V C 2.282 178.327 176.094 -0.082 0.000 1.053 229 V CA 2.499 64.769 62.300 -0.051 0.000 1.027 229 V CB -1.270 30.607 31.823 0.089 0.000 0.646 229 V HN 0.487 nan 8.190 nan 0.000 0.447 230 T N 0.478 115.015 114.554 -0.028 0.000 2.788 230 T HA -0.169 4.182 4.350 0.000 0.000 0.268 230 T C 2.000 176.666 174.700 -0.057 0.000 1.044 230 T CA 1.875 63.962 62.100 -0.022 0.000 1.139 230 T CB -0.321 68.550 68.868 0.004 0.000 0.867 230 T HN 0.734 nan 8.240 nan 0.000 0.454 231 S N 0.635 116.279 115.700 -0.094 0.000 2.496 231 S HA 0.042 4.512 4.470 0.000 0.000 0.224 231 S C 1.838 176.341 174.600 -0.161 0.000 0.996 231 S CA 0.174 58.312 58.200 -0.102 0.000 0.927 231 S CB -0.091 63.063 63.200 -0.076 0.000 0.774 231 S HN 0.278 nan 8.310 nan 0.000 0.524 232 Q N 1.010 120.653 119.800 -0.262 0.000 2.396 232 Q HA 0.291 4.631 4.340 0.000 0.000 0.209 232 Q C 0.670 176.581 176.000 -0.147 0.000 0.906 232 Q CA 0.382 56.021 55.803 -0.272 0.000 0.927 232 Q CB 0.906 29.334 28.738 -0.516 0.000 1.069 232 Q HN 0.693 nan 8.270 nan 0.000 0.523 233 V N -1.999 117.854 119.914 -0.101 0.000 2.769 233 V HA 0.441 4.561 4.120 0.000 0.000 0.312 233 V C 0.508 176.586 176.094 -0.027 0.000 1.061 233 V CA -0.885 61.385 62.300 -0.049 0.000 0.931 233 V CB 1.970 33.779 31.823 -0.024 0.000 1.010 233 V HN 0.010 nan 8.190 nan 0.000 0.433 234 N N 1.359 120.051 118.700 -0.014 0.000 2.461 234 N HA 0.005 4.746 4.740 0.000 0.000 0.188 234 N C 0.364 175.881 175.510 0.010 0.000 1.134 234 N CA 0.190 53.237 53.050 -0.004 0.000 0.878 234 N CB 0.254 38.739 38.487 -0.003 0.000 0.972 234 N HN 0.852 nan 8.380 nan 0.000 0.456 235 T N 0.632 115.197 114.554 0.019 0.000 2.907 235 T HA 0.059 4.409 4.350 0.000 0.000 0.298 235 T C 0.064 174.785 174.700 0.035 0.000 1.017 235 T CA 0.090 62.212 62.100 0.037 0.000 1.118 235 T CB 1.351 70.252 68.868 0.055 0.000 0.948 235 T HN -0.028 nan 8.240 nan 0.000 0.531 236 T N 5.012 119.589 114.554 0.039 0.000 2.867 236 T HA 0.180 4.531 4.350 0.000 0.000 0.297 236 T C 0.227 174.952 174.700 0.042 0.000 0.989 236 T CA -0.192 61.929 62.100 0.035 0.000 1.159 236 T CB -0.090 68.800 68.868 0.036 0.000 0.928 236 T HN 0.250 nan 8.240 nan 0.000 0.538 237 I N 4.041 124.633 120.570 0.036 0.000 2.404 237 I HA 0.432 4.602 4.170 0.000 0.000 0.293 237 I C 0.041 176.178 176.117 0.034 0.000 0.992 237 I CA -0.782 60.543 61.300 0.041 0.000 1.149 237 I CB 1.487 39.512 38.000 0.040 0.000 1.315 237 I HN 0.648 nan 8.210 nan 0.000 0.446 238 M N 5.256 124.875 119.600 0.033 0.000 2.383 238 M HA 0.735 5.215 4.480 0.000 0.000 0.325 238 M C -0.865 175.451 176.300 0.026 0.000 1.092 238 M CA -0.523 54.795 55.300 0.028 0.000 0.961 238 M CB 2.084 34.701 32.600 0.028 0.000 1.672 238 M HN 0.680 nan 8.290 nan 0.000 0.438 239 A N 2.915 125.753 122.820 0.030 0.000 2.310 239 A HA 0.471 4.792 4.320 0.000 0.000 0.299 239 A C -0.523 177.090 177.584 0.047 0.000 1.147 239 A CA -0.417 51.641 52.037 0.035 0.000 0.818 239 A CB 0.823 19.844 19.000 0.036 0.000 1.096 239 A HN 0.965 nan 8.150 nan 0.000 0.495 240 D N 0.383 120.817 120.400 0.057 0.000 3.028 240 D HA 0.033 4.673 4.640 0.000 0.000 0.205 240 D C 1.214 177.604 176.300 0.149 0.000 1.489 240 D CA 0.352 54.402 54.000 0.083 0.000 1.452 240 D CB -0.226 40.608 40.800 0.056 0.000 1.052 240 D HN 0.385 nan 8.370 nan 0.000 0.221 241 E N 0.272 120.561 120.200 0.148 0.000 2.219 241 E HA -0.038 4.312 4.350 0.000 0.000 0.198 241 E C 1.904 178.581 176.600 0.128 0.000 0.998 241 E CA 0.909 57.456 56.400 0.244 0.000 0.818 241 E CB -0.193 29.597 29.700 0.151 0.000 0.741 241 E HN 0.068 nan 8.360 nan 0.000 0.477 242 S N -0.877 114.854 115.700 0.052 0.000 2.555 242 S HA -0.011 4.459 4.470 0.000 0.000 0.230 242 S C 0.427 175.028 174.600 0.000 0.000 0.978 242 S CA 0.194 58.381 58.200 -0.022 0.000 0.934 242 S CB -0.044 63.151 63.200 -0.008 0.000 0.766 242 S HN 0.339 nan 8.310 nan 0.000 0.533 243 C N 1.314 120.686 119.300 0.120 0.000 2.407 243 C HA 0.597 5.057 4.460 0.000 0.000 0.328 243 C C 0.572 175.797 174.990 0.392 0.000 1.137 243 C CA -0.858 58.260 59.018 0.166 0.000 1.390 243 C CB -1.227 26.581 27.740 0.113 0.000 1.989 243 C HN 0.353 nan 8.230 nan 0.000 0.432 244 F N 2.505 122.491 119.950 0.061 0.000 2.298 244 F HA 0.242 4.769 4.527 -0.000 0.000 0.282 244 F C 1.389 177.239 175.800 0.084 0.000 1.045 244 F CA 0.896 58.953 58.000 0.095 0.000 1.280 244 F CB -0.368 38.724 39.000 0.154 0.000 1.114 244 F HN 0.652 nan 8.300 nan 0.000 0.546 245 D N -1.426 119.149 120.400 0.292 0.000 2.689 245 D HA 0.464 5.104 4.640 0.000 0.000 0.255 245 D C 1.065 177.425 176.300 0.101 0.000 1.113 245 D CA -0.097 54.004 54.000 0.168 0.000 1.115 245 D CB 0.186 41.092 40.800 0.176 0.000 1.334 245 D HN 0.014 nan 8.370 nan 0.000 0.621 246 A N -0.742 122.115 122.820 0.062 0.000 1.933 246 A HA -0.217 4.104 4.320 0.000 0.000 0.218 246 A C 2.020 179.624 177.584 0.034 0.000 1.175 246 A CA 1.709 53.764 52.037 0.030 0.000 0.628 246 A CB -0.953 18.049 19.000 0.003 0.000 0.814 246 A HN 0.589 nan 8.150 nan 0.000 0.444 247 Q N -0.571 119.257 119.800 0.046 0.000 2.124 247 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 247 Q C 1.396 177.414 176.000 0.029 0.000 0.977 247 Q CA 1.423 57.247 55.803 0.035 0.000 0.850 247 Q CB -0.193 28.569 28.738 0.040 0.000 0.901 247 Q HN 0.604 nan 8.270 nan 0.000 0.429 248 D N 0.396 120.821 120.400 0.041 0.000 2.117 248 D HA -0.122 4.518 4.640 0.000 0.000 0.197 248 D C 1.752 178.068 176.300 0.026 0.000 0.987 248 D CA 1.292 55.307 54.000 0.026 0.000 0.829 248 D CB -0.173 40.653 40.800 0.042 0.000 0.961 248 D HN 0.237 nan 8.370 nan 0.000 0.460 249 A N 0.849 123.691 122.820 0.037 0.000 1.902 249 A HA -0.148 4.172 4.320 0.000 0.000 0.217 249 A C 2.156 179.750 177.584 0.016 0.000 1.181 249 A CA 1.023 53.077 52.037 0.027 0.000 0.623 249 A CB -0.744 18.271 19.000 0.025 0.000 0.818 249 A HN 0.238 nan 8.150 nan 0.000 0.443 250 L N 0.240 121.472 121.223 0.014 0.000 2.042 250 L HA -0.181 4.159 4.340 0.000 0.000 0.210 250 L C 2.299 179.173 176.870 0.008 0.000 1.076 250 L CA 2.778 57.623 54.840 0.009 0.000 0.749 250 L CB -0.705 41.359 42.059 0.008 0.000 0.893 250 L HN 0.636 nan 8.230 nan 0.000 0.432 251 E N -0.683 119.521 120.200 0.007 0.000 2.051 251 E HA -0.231 4.119 4.350 0.000 0.000 0.192 251 E C 2.232 178.835 176.600 0.005 0.000 0.991 251 E CA 1.573 57.975 56.400 0.003 0.000 0.799 251 E CB -0.248 29.451 29.700 -0.002 0.000 0.748 251 E HN 0.597 nan 8.360 nan 0.000 0.449 252 L N 0.711 121.938 121.223 0.007 0.000 2.046 252 L HA -0.165 4.175 4.340 0.000 0.000 0.208 252 L C 2.758 179.634 176.870 0.011 0.000 1.077 252 L CA 1.324 56.170 54.840 0.010 0.000 0.747 252 L CB -0.592 41.476 42.059 0.014 0.000 0.896 252 L HN 0.249 nan 8.230 nan 0.000 0.432 253 V N -3.148 116.771 119.914 0.010 0.000 2.548 253 V HA -0.179 3.942 4.120 0.000 0.000 0.249 253 V C 2.294 178.393 176.094 0.007 0.000 1.055 253 V CA 1.264 63.568 62.300 0.008 0.000 1.065 253 V CB -0.696 31.130 31.823 0.006 0.000 0.681 253 V HN 0.366 nan 8.190 nan 0.000 0.462 254 K N 0.796 121.200 120.400 0.007 0.000 2.097 254 K HA -0.068 4.252 4.320 0.000 0.000 0.205 254 K C 2.115 178.720 176.600 0.007 0.000 1.050 254 K CA 1.694 57.985 56.287 0.006 0.000 0.938 254 K CB -0.206 32.297 32.500 0.005 0.000 0.718 254 K HN 0.483 nan 8.250 nan 0.000 0.442 255 K N -0.356 120.049 120.400 0.009 0.000 2.426 255 K HA 0.048 4.369 4.320 0.000 0.000 0.193 255 K C 0.665 177.273 176.600 0.014 0.000 1.028 255 K CA 0.442 56.736 56.287 0.012 0.000 1.047 255 K CB 0.621 33.128 32.500 0.012 0.000 0.821 255 K HN 0.307 nan 8.250 nan 0.000 0.513 256 G N 1.996 110.803 108.800 0.012 0.000 2.249 256 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 256 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 256 G C 0.702 175.611 174.900 0.016 0.000 1.036 256 G CA 0.821 45.929 45.100 0.013 0.000 0.824 256 G HN 0.286 nan 8.290 nan 0.000 0.504 257 T N -1.448 113.117 114.554 0.018 0.000 2.788 257 T HA 0.187 4.537 4.350 0.000 0.000 0.268 257 T C 1.467 176.182 174.700 0.024 0.000 1.044 257 T CA 1.837 63.951 62.100 0.023 0.000 1.139 257 T CB -0.110 68.770 68.868 0.021 0.000 0.867 257 T HN 1.599 nan 8.240 nan 0.000 0.454 258 V N -1.917 118.009 119.914 0.020 0.000 3.182 258 V HA 0.550 4.670 4.120 0.000 0.000 0.308 258 V C -0.522 175.582 176.094 0.017 0.000 1.240 258 V CA -0.959 61.354 62.300 0.021 0.000 1.063 258 V CB 2.052 33.890 31.823 0.024 0.000 1.076 258 V HN -0.148 nan 8.190 nan 0.000 0.446 259 D N -0.195 120.216 120.400 0.018 0.000 2.338 259 D HA 0.289 4.929 4.640 0.000 0.000 0.208 259 D C 0.241 176.551 176.300 0.017 0.000 0.997 259 D CA 1.073 55.082 54.000 0.016 0.000 0.880 259 D CB 1.591 42.401 40.800 0.017 0.000 0.980 259 D HN 0.383 nan 8.370 nan 0.000 0.509 260 V N 1.047 120.973 119.914 0.020 0.000 3.049 260 V HA 0.420 4.541 4.120 0.000 0.000 0.309 260 V C -0.757 175.351 176.094 0.023 0.000 1.148 260 V CA -0.813 61.499 62.300 0.020 0.000 0.990 260 V CB 3.292 35.128 31.823 0.023 0.000 1.039 260 V HN -0.119 nan 8.190 nan 0.000 0.430 261 I N 2.425 123.009 120.570 0.022 0.000 2.498 261 I HA 0.418 4.588 4.170 0.000 0.000 0.290 261 I C -0.730 175.405 176.117 0.030 0.000 1.032 261 I CA -0.644 60.674 61.300 0.029 0.000 1.073 261 I CB 2.184 40.201 38.000 0.029 0.000 1.251 261 I HN 0.576 nan 8.210 nan 0.000 0.426 262 N N 7.090 125.812 118.700 0.037 0.000 2.414 262 N HA 0.415 5.156 4.740 0.000 0.000 0.256 262 N C -0.917 174.615 175.510 0.038 0.000 1.029 262 N CA -0.122 52.949 53.050 0.035 0.000 0.948 262 N CB 0.675 39.184 38.487 0.037 0.000 1.102 262 N HN 0.433 nan 8.380 nan 0.000 0.496 263 I N 2.872 123.456 120.570 0.024 0.000 2.396 263 I HA 0.262 4.432 4.170 0.000 0.000 0.292 263 I C 0.341 176.462 176.117 0.008 0.000 0.999 263 I CA -0.405 60.906 61.300 0.019 0.000 1.310 263 I CB 0.952 38.956 38.000 0.007 0.000 1.404 263 I HN 0.233 nan 8.210 nan 0.000 0.496 264 K N 6.175 126.574 120.400 -0.001 0.000 2.541 264 K HA 0.387 4.707 4.320 0.000 0.000 0.250 264 K C 0.449 177.032 176.600 -0.028 0.000 0.950 264 K CA -0.649 55.627 56.287 -0.019 0.000 0.805 264 K CB 2.396 34.876 32.500 -0.033 0.000 1.166 264 K HN 0.540 nan 8.250 nan 0.000 0.430 265 L N 1.886 123.095 121.223 -0.022 0.000 2.127 265 L HA -0.179 4.161 4.340 0.000 0.000 0.211 265 L C 1.721 178.574 176.870 -0.028 0.000 1.089 265 L CA 1.177 56.008 54.840 -0.015 0.000 0.757 265 L CB -0.271 41.785 42.059 -0.006 0.000 0.899 265 L HN 0.682 nan 8.230 nan 0.000 0.434 266 M N -0.706 118.864 119.600 -0.051 0.000 2.619 266 M HA -0.075 4.405 4.480 0.000 0.000 0.251 266 M C 1.815 178.024 176.300 -0.152 0.000 1.106 266 M CA 1.279 56.530 55.300 -0.082 0.000 1.086 266 M CB -0.643 31.912 32.600 -0.076 0.000 1.465 266 M HN 0.211 nan 8.290 nan 0.000 0.506 267 K N -0.436 119.866 120.400 -0.164 0.000 2.244 267 K HA 0.025 4.346 4.320 0.000 0.000 0.200 267 K C 1.892 178.408 176.600 -0.139 0.000 1.052 267 K CA 1.071 57.176 56.287 -0.302 0.000 0.980 267 K CB 0.316 32.631 32.500 -0.310 0.000 0.838 267 K HN 0.495 nan 8.250 nan 0.000 0.481 268 C N -1.060 118.219 119.300 -0.035 0.000 2.673 268 C HA 0.426 4.886 4.460 0.000 0.000 0.264 268 C C 1.350 176.372 174.990 0.053 0.000 1.304 268 C CA -0.035 59.007 59.018 0.040 0.000 1.727 268 C CB -0.492 27.271 27.740 0.039 0.000 1.932 268 C HN 0.574 nan 8.230 nan 0.000 0.563 269 G N 0.015 108.835 108.800 0.033 0.000 2.142 269 G HA2 0.414 4.375 3.960 0.000 0.000 0.225 269 G HA3 0.414 4.375 3.960 0.000 0.000 0.225 269 G C 0.614 175.622 174.900 0.180 0.000 1.015 269 G CA 0.231 45.386 45.100 0.092 0.000 0.716 269 G HN 2.523 nan 8.290 nan 0.000 0.508 270 G N -1.721 107.148 108.800 0.115 0.000 2.423 270 G HA2 0.185 4.146 3.960 0.000 0.000 0.684 270 G HA3 0.185 4.146 3.960 0.000 0.000 0.684 270 G C 0.709 175.658 174.900 0.082 0.000 1.309 270 G CA -0.141 45.046 45.100 0.146 0.000 0.950 270 G HN 0.866 nan 8.290 nan 0.000 0.587 271 I N -0.477 120.112 120.570 0.032 0.000 2.264 271 I HA -0.195 3.975 4.170 0.000 0.000 0.248 271 I C 2.381 178.455 176.117 -0.072 0.000 1.111 271 I CA 2.077 63.281 61.300 -0.160 0.000 1.382 271 I CB -0.310 37.313 38.000 -0.628 0.000 1.060 271 I HN 0.725 nan 8.210 nan 0.000 0.418 272 H N 0.907 120.006 119.070 0.049 0.000 2.319 272 H HA -0.258 4.298 4.556 0.000 0.000 0.297 272 H C 2.100 177.361 175.328 -0.112 0.000 1.097 272 H CA 2.269 58.335 56.048 0.030 0.000 1.285 272 H CB 0.083 29.792 29.762 -0.088 0.000 1.368 272 H HN 0.243 nan 8.280 nan 0.000 0.495 273 E N -0.147 119.978 120.200 -0.124 0.000 2.112 273 E HA 0.024 4.374 4.350 0.000 0.000 0.190 273 E C 2.243 178.789 176.600 -0.090 0.000 0.979 273 E CA 0.971 57.292 56.400 -0.132 0.000 0.814 273 E CB -0.417 29.254 29.700 -0.049 0.000 0.762 273 E HN 0.531 nan 8.360 nan 0.000 0.460 274 A N 0.548 123.330 122.820 -0.062 0.000 1.933 274 A HA -0.148 4.172 4.320 0.000 0.000 0.218 274 A C 2.212 179.754 177.584 -0.070 0.000 1.175 274 A CA 1.326 53.332 52.037 -0.051 0.000 0.628 274 A CB -0.739 18.232 19.000 -0.048 0.000 0.814 274 A HN 0.341 nan 8.150 nan 0.000 0.444 275 L N -0.694 120.468 121.223 -0.101 0.000 2.046 275 L HA -0.231 4.110 4.340 0.000 0.000 0.208 275 L C 2.601 179.414 176.870 -0.096 0.000 1.077 275 L CA 1.794 56.576 54.840 -0.096 0.000 0.747 275 L CB -0.413 41.583 42.059 -0.105 0.000 0.896 275 L HN 0.373 nan 8.230 nan 0.000 0.432 276 K N 0.172 120.494 120.400 -0.130 0.000 2.026 276 K HA -0.166 4.154 4.320 0.000 0.000 0.208 276 K C 2.064 178.630 176.600 -0.058 0.000 1.048 276 K CA 1.416 57.640 56.287 -0.105 0.000 0.929 276 K CB -0.276 32.148 32.500 -0.126 0.000 0.713 276 K HN 0.229 nan 8.250 nan 0.000 0.439 277 I N 1.521 122.065 120.570 -0.044 0.000 2.163 277 I HA -0.328 3.843 4.170 0.000 0.000 0.243 277 I C 2.334 178.439 176.117 -0.020 0.000 1.085 277 I CA 1.336 62.625 61.300 -0.018 0.000 1.347 277 I CB -0.414 37.585 38.000 -0.002 0.000 1.044 277 I HN 0.238 nan 8.210 nan 0.000 0.408 278 N N 0.665 119.347 118.700 -0.029 0.000 2.120 278 N HA -0.220 4.520 4.740 0.000 0.000 0.188 278 N C 1.888 177.378 175.510 -0.033 0.000 1.024 278 N CA 1.522 54.555 53.050 -0.030 0.000 0.852 278 N CB -0.013 38.452 38.487 -0.036 0.000 1.003 278 N HN 0.343 nan 8.380 nan 0.000 0.424 279 Q N -0.375 119.403 119.800 -0.038 0.000 2.123 279 Q HA -0.032 4.308 4.340 0.000 0.000 0.199 279 Q C 2.116 178.100 176.000 -0.026 0.000 0.966 279 Q CA 0.924 56.706 55.803 -0.035 0.000 0.845 279 Q CB 0.046 28.762 28.738 -0.038 0.000 0.907 279 Q HN 0.520 nan 8.270 nan 0.000 0.439 280 I N 0.190 120.746 120.570 -0.023 0.000 2.179 280 I HA -0.325 3.845 4.170 0.000 0.000 0.242 280 I C 2.416 178.526 176.117 -0.011 0.000 1.088 280 I CA 0.807 62.099 61.300 -0.015 0.000 1.357 280 I CB -0.296 37.698 38.000 -0.011 0.000 1.051 280 I HN 0.279 nan 8.210 nan 0.000 0.409 281 C N 0.343 119.636 119.300 -0.011 0.000 2.432 281 C HA -0.188 4.272 4.460 0.000 0.000 0.277 281 C C 2.797 177.779 174.990 -0.013 0.000 1.249 281 C CA 1.137 60.150 59.018 -0.008 0.000 1.725 281 C CB -1.002 26.735 27.740 -0.006 0.000 2.028 281 C HN 0.531 nan 8.230 nan 0.000 0.477 282 E N 0.407 120.594 120.200 -0.021 0.000 2.118 282 E HA -0.227 4.123 4.350 0.000 0.000 0.195 282 E C 1.879 178.466 176.600 -0.021 0.000 0.992 282 E CA 1.787 58.171 56.400 -0.027 0.000 0.804 282 E CB -0.092 29.584 29.700 -0.040 0.000 0.741 282 E HN 0.594 nan 8.360 nan 0.000 0.458 283 T N 0.016 114.559 114.554 -0.017 0.000 2.833 283 T HA -0.065 4.285 4.350 0.000 0.000 0.269 283 T C 1.532 176.227 174.700 -0.008 0.000 1.054 283 T CA 1.180 63.272 62.100 -0.013 0.000 1.135 283 T CB -0.089 68.772 68.868 -0.011 0.000 0.869 283 T HN 0.293 nan 8.240 nan 0.000 0.466 284 A N 0.214 123.030 122.820 -0.007 0.000 2.307 284 A HA 0.553 4.874 4.320 0.000 0.000 0.218 284 A C 1.733 179.315 177.584 -0.003 0.000 1.228 284 A CA 0.553 52.588 52.037 -0.003 0.000 0.857 284 A CB -0.648 18.351 19.000 -0.001 0.000 0.897 284 A HN 0.657 nan 8.150 nan 0.000 0.495 285 G N -0.514 108.282 108.800 -0.006 0.000 2.176 285 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 285 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 285 G C -0.034 174.865 174.900 -0.003 0.000 1.024 285 G CA 0.433 45.530 45.100 -0.005 0.000 0.755 285 G HN 0.501 nan 8.290 nan 0.000 0.507 286 I N 0.743 121.311 120.570 -0.004 0.000 2.339 286 I HA 0.317 4.487 4.170 0.000 0.000 0.290 286 I C 0.636 176.751 176.117 -0.003 0.000 0.994 286 I CA -0.717 60.583 61.300 0.000 0.000 1.191 286 I CB 1.252 39.254 38.000 0.003 0.000 1.343 286 I HN 0.131 nan 8.210 nan 0.000 0.458 287 E N 4.204 124.404 120.200 -0.001 0.000 2.371 287 E HA 0.354 4.704 4.350 0.000 0.000 0.257 287 E C -1.026 175.575 176.600 0.002 0.000 1.134 287 E CA -0.417 55.981 56.400 -0.003 0.000 0.919 287 E CB 1.351 31.053 29.700 0.002 0.000 1.025 287 E HN 0.529 nan 8.360 nan 0.000 0.438 288 C N 1.538 120.838 119.300 -0.001 0.000 2.707 288 C HA 0.563 5.024 4.460 0.000 0.000 0.313 288 C C -0.290 174.705 174.990 0.009 0.000 1.209 288 C CA -0.683 58.337 59.018 0.005 0.000 1.635 288 C CB 1.052 28.791 27.740 -0.001 0.000 2.206 288 C HN 0.731 nan 8.230 nan 0.000 0.485 289 M N 2.592 122.201 119.600 0.015 0.000 2.456 289 M HA 0.704 5.184 4.480 0.000 0.000 0.324 289 M C -1.280 175.028 176.300 0.014 0.000 1.124 289 M CA -0.537 54.774 55.300 0.018 0.000 0.959 289 M CB 1.296 33.911 32.600 0.024 0.000 1.692 289 M HN 0.717 nan 8.290 nan 0.000 0.444 290 I N 3.747 124.325 120.570 0.012 0.000 2.331 290 I HA 0.703 4.874 4.170 0.000 0.000 0.292 290 I C -0.088 176.031 176.117 0.004 0.000 0.998 290 I CA 0.270 61.573 61.300 0.006 0.000 1.267 290 I CB 1.210 39.212 38.000 0.003 0.000 1.386 290 I HN 0.748 nan 8.210 nan 0.000 0.476 291 G N 5.562 114.363 108.800 0.001 0.000 3.175 291 G HA2 0.749 4.709 3.960 0.000 0.000 0.255 291 G HA3 0.749 4.709 3.960 0.000 0.000 0.255 291 G C -1.207 173.684 174.900 -0.014 0.000 1.352 291 G CA -0.127 44.972 45.100 -0.001 0.000 1.037 291 G HN 1.006 nan 8.290 nan 0.000 0.556 292 C N -2.418 116.873 119.300 -0.014 0.000 3.320 292 C HA 0.825 5.286 4.460 0.000 0.000 0.335 292 C C -0.674 174.313 174.990 -0.005 0.000 1.430 292 C CA -1.209 57.793 59.018 -0.026 0.000 1.271 292 C CB 0.944 28.649 27.740 -0.058 0.000 1.609 292 C HN 0.641 nan 8.230 nan 0.000 0.457 293 M N 1.734 121.328 119.600 -0.010 0.000 2.423 293 M HA 0.474 4.954 4.480 0.000 0.000 0.335 293 M C 1.142 177.451 176.300 0.014 0.000 1.177 293 M CA -0.280 55.030 55.300 0.015 0.000 1.038 293 M CB 1.365 33.962 32.600 -0.006 0.000 1.641 293 M HN 1.070 nan 8.290 nan 0.000 0.455 294 A N 1.486 124.348 122.820 0.070 0.000 2.119 294 A HA -0.055 4.265 4.320 0.000 0.000 0.217 294 A C 1.490 179.081 177.584 0.010 0.000 1.153 294 A CA 1.272 53.337 52.037 0.047 0.000 0.692 294 A CB -0.370 18.750 19.000 0.200 0.000 0.799 294 A HN 0.857 nan 8.150 nan 0.000 0.458 295 E N 0.682 120.888 120.200 0.009 0.000 2.435 295 E HA 0.003 4.353 4.350 0.000 0.000 0.195 295 E C 0.719 177.305 176.600 -0.024 0.000 1.029 295 E CA 0.615 57.008 56.400 -0.012 0.000 0.865 295 E CB 0.035 29.721 29.700 -0.024 0.000 0.833 295 E HN 0.910 nan 8.360 nan 0.000 0.510 296 E N 0.058 120.241 120.200 -0.030 0.000 2.280 296 E HA 0.393 4.743 4.350 0.000 0.000 0.261 296 E C 0.302 176.877 176.600 -0.042 0.000 1.088 296 E CA -0.506 55.874 56.400 -0.033 0.000 0.915 296 E CB 1.238 30.919 29.700 -0.032 0.000 1.141 296 E HN -0.003 nan 8.360 nan 0.000 0.433 297 T N -2.047 112.486 114.554 -0.036 0.000 2.619 297 T HA 0.207 4.557 4.350 0.000 0.000 0.244 297 T C 1.298 175.974 174.700 -0.039 0.000 0.893 297 T CA 0.082 62.158 62.100 -0.040 0.000 1.093 297 T CB 0.241 69.092 68.868 -0.028 0.000 1.567 297 T HN 0.413 nan 8.240 nan 0.000 0.549 298 T N 1.287 115.821 114.554 -0.033 0.000 2.653 298 T HA -0.114 4.236 4.350 0.000 0.000 0.268 298 T C 1.953 176.645 174.700 -0.014 0.000 1.035 298 T CA 2.029 64.113 62.100 -0.026 0.000 1.154 298 T CB -0.794 68.056 68.868 -0.030 0.000 0.862 298 T HN 0.481 nan 8.240 nan 0.000 0.441 299 I N 1.138 121.701 120.570 -0.012 0.000 2.142 299 I HA -0.115 4.055 4.170 0.000 0.000 0.240 299 I C 3.005 179.135 176.117 0.022 0.000 1.078 299 I CA 1.515 62.821 61.300 0.011 0.000 1.343 299 I CB -0.893 37.123 38.000 0.027 0.000 1.046 299 I HN 0.340 nan 8.210 nan 0.000 0.405 300 G N 1.246 110.051 108.800 0.008 0.000 2.418 300 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 300 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 300 G C 1.603 176.502 174.900 -0.001 0.000 1.158 300 G CA 0.439 45.542 45.100 0.004 0.000 0.771 300 G HN 0.186 nan 8.290 nan 0.000 0.545 301 I N 1.462 122.021 120.570 -0.018 0.000 2.252 301 I HA -0.098 4.072 4.170 0.000 0.000 0.245 301 I C 2.860 178.984 176.117 0.012 0.000 1.102 301 I CA 1.387 62.669 61.300 -0.030 0.000 1.385 301 I CB -1.468 36.486 38.000 -0.076 0.000 1.064 301 I HN 0.109 nan 8.210 nan 0.000 0.414 302 T N 1.349 115.929 114.554 0.043 0.000 2.777 302 T HA -0.073 4.277 4.350 0.000 0.000 0.266 302 T C 2.090 176.908 174.700 0.198 0.000 1.040 302 T CA 1.424 63.596 62.100 0.120 0.000 1.141 302 T CB -0.238 68.705 68.868 0.125 0.000 0.868 302 T HN 0.431 nan 8.240 nan 0.000 0.444 303 A N 1.611 124.500 122.820 0.113 0.000 1.877 303 A HA 0.112 4.432 4.320 0.000 0.000 0.216 303 A C 2.665 180.300 177.584 0.085 0.000 1.186 303 A CA 1.906 53.996 52.037 0.089 0.000 0.620 303 A CB -1.189 17.834 19.000 0.037 0.000 0.822 303 A HN 0.504 nan 8.150 nan 0.000 0.443 304 A N -0.228 122.621 122.820 0.048 0.000 1.933 304 A HA 0.134 4.454 4.320 0.000 0.000 0.218 304 A C 2.496 180.102 177.584 0.037 0.000 1.175 304 A CA 2.190 54.242 52.037 0.024 0.000 0.628 304 A CB -0.988 18.012 19.000 0.000 0.000 0.814 304 A HN 1.078 nan 8.150 nan 0.000 0.444 305 A N -1.270 121.577 122.820 0.044 0.000 1.902 305 A HA -0.185 4.135 4.320 0.000 0.000 0.217 305 A C 2.069 179.655 177.584 0.003 0.000 1.181 305 A CA 1.510 53.550 52.037 0.005 0.000 0.623 305 A CB -0.946 18.037 19.000 -0.028 0.000 0.818 305 A HN 0.681 nan 8.150 nan 0.000 0.443 306 H N -1.225 117.875 119.070 0.051 0.000 2.353 306 H HA -0.124 4.433 4.556 0.000 0.000 0.300 306 H C 2.125 177.502 175.328 0.083 0.000 1.090 306 H CA 1.884 57.997 56.048 0.108 0.000 1.327 306 H CB -0.196 29.638 29.762 0.120 0.000 1.383 306 H HN 0.438 nan 8.280 nan 0.000 0.508 307 L N 0.974 122.282 121.223 0.142 0.000 2.056 307 L HA -0.049 4.292 4.340 0.000 0.000 0.207 307 L C 2.578 179.477 176.870 0.048 0.000 1.078 307 L CA 1.819 56.693 54.840 0.057 0.000 0.749 307 L CB -0.809 41.245 42.059 -0.010 0.000 0.901 307 L HN 0.134 nan 8.230 nan 0.000 0.433 308 A N -0.397 122.445 122.820 0.035 0.000 1.902 308 A HA -0.078 4.242 4.320 0.000 0.000 0.217 308 A C 2.439 180.045 177.584 0.037 0.000 1.181 308 A CA 1.784 53.836 52.037 0.024 0.000 0.623 308 A CB -1.169 17.839 19.000 0.013 0.000 0.818 308 A HN 0.582 nan 8.150 nan 0.000 0.443 309 A N -0.302 122.531 122.820 0.023 0.000 1.930 309 A HA 0.225 4.545 4.320 0.000 0.000 0.217 309 A C 2.447 180.088 177.584 0.094 0.000 1.175 309 A CA 1.861 53.900 52.037 0.003 0.000 0.627 309 A CB -0.848 18.069 19.000 -0.137 0.000 0.815 309 A HN 1.005 nan 8.150 nan 0.000 0.443 310 A N -1.399 121.504 122.820 0.138 0.000 1.969 310 A HA 0.010 4.330 4.320 0.000 0.000 0.218 310 A C 1.201 178.874 177.584 0.149 0.000 1.169 310 A CA 0.690 52.842 52.037 0.192 0.000 0.635 310 A CB -0.106 19.009 19.000 0.193 0.000 0.810 310 A HN 0.476 nan 8.150 nan 0.000 0.445 311 Q N -0.331 119.511 119.800 0.071 0.000 2.314 311 Q HA 0.202 4.543 4.340 0.000 0.000 0.259 311 Q C 0.443 176.370 176.000 -0.122 0.000 0.951 311 Q CA -0.235 55.553 55.803 -0.025 0.000 0.909 311 Q CB 1.802 30.522 28.738 -0.030 0.000 1.236 311 Q HN 0.569 nan 8.270 nan 0.000 0.444 312 K N 3.027 123.191 120.400 -0.392 0.000 2.063 312 K HA -0.222 4.099 4.320 0.000 0.000 0.208 312 K C 1.143 177.577 176.600 -0.277 0.000 1.048 312 K CA 1.823 57.697 56.287 -0.688 0.000 0.928 312 K CB 0.218 32.087 32.500 -1.053 0.000 0.713 312 K HN 0.406 nan 8.250 nan 0.000 0.442 313 N N 0.432 119.021 118.700 -0.185 0.000 2.550 313 N HA -0.015 4.725 4.740 0.000 0.000 0.186 313 N C -0.132 175.346 175.510 -0.052 0.000 1.110 313 N CA 0.313 53.304 53.050 -0.098 0.000 0.912 313 N CB 0.094 38.534 38.487 -0.078 0.000 0.968 313 N HN 0.171 nan 8.380 nan 0.000 0.448 314 I N 1.188 121.732 120.570 -0.044 0.000 2.241 314 I HA 0.047 4.217 4.170 0.000 0.000 0.294 314 I C 0.981 177.100 176.117 0.004 0.000 1.145 314 I CA -0.143 61.150 61.300 -0.013 0.000 1.261 314 I CB 0.543 38.540 38.000 -0.006 0.000 1.475 314 I HN 0.177 nan 8.210 nan 0.000 0.533 315 T N 2.102 116.661 114.554 0.008 0.000 3.065 315 T HA 0.229 4.579 4.350 0.000 0.000 0.252 315 T C 0.905 175.625 174.700 0.033 0.000 1.099 315 T CA 0.075 62.189 62.100 0.025 0.000 1.063 315 T CB 0.218 69.098 68.868 0.021 0.000 0.948 315 T HN 0.396 nan 8.240 nan 0.000 0.506 316 R N 0.142 120.660 120.500 0.029 0.000 2.837 316 R HA 0.805 5.146 4.340 0.000 0.000 0.271 316 R C -1.552 174.768 176.300 0.033 0.000 0.993 316 R CA -0.865 55.256 56.100 0.036 0.000 0.931 316 R CB 2.320 32.642 30.300 0.035 0.000 1.206 316 R HN 0.243 nan 8.270 nan 0.000 0.474 317 A N 0.921 123.766 122.820 0.041 0.000 2.455 317 A HA 0.408 4.728 4.320 0.000 0.000 0.300 317 A C -1.553 176.057 177.584 0.042 0.000 1.040 317 A CA -0.560 51.498 52.037 0.036 0.000 0.697 317 A CB 1.664 20.686 19.000 0.036 0.000 1.265 317 A HN 0.692 nan 8.150 nan 0.000 0.407 318 D N 2.455 122.868 120.400 0.022 0.000 2.513 318 D HA 0.393 5.034 4.640 0.000 0.000 0.295 318 D C -1.198 175.083 176.300 -0.033 0.000 1.202 318 D CA 0.067 54.074 54.000 0.011 0.000 0.849 318 D CB -0.019 40.791 40.800 0.017 0.000 1.116 318 D HN 0.338 nan 8.370 nan 0.000 0.502 319 L N 2.589 123.778 121.223 -0.056 0.000 2.506 319 L HA 0.378 4.718 4.340 0.000 0.000 0.247 319 L C 0.078 176.736 176.870 -0.353 0.000 1.141 319 L CA -0.396 54.358 54.840 -0.144 0.000 0.973 319 L CB 0.914 42.916 42.059 -0.094 0.000 1.319 319 L HN 0.168 nan 8.230 nan 0.000 0.455 320 D N 0.053 120.196 120.400 -0.428 0.000 2.479 320 D HA 0.079 4.719 4.640 0.000 0.000 0.218 320 D C 1.452 177.330 176.300 -0.704 0.000 1.177 320 D CA 0.077 53.573 54.000 -0.840 0.000 0.830 320 D CB 0.660 41.281 40.800 -0.300 0.000 1.014 320 D HN 0.255 nan 8.370 nan 0.000 0.503 321 A N 1.172 123.719 122.820 -0.454 0.000 1.940 321 A HA -0.177 4.143 4.320 0.000 0.000 0.219 321 A C 2.294 179.727 177.584 -0.253 0.000 1.176 321 A CA 2.389 54.252 52.037 -0.290 0.000 0.631 321 A CB -1.184 17.707 19.000 -0.181 0.000 0.814 321 A HN 0.414 nan 8.150 nan 0.000 0.446 322 T N -3.353 111.012 114.554 -0.316 0.000 2.995 322 T HA -0.060 4.290 4.350 0.000 0.000 0.269 322 T C 1.438 176.164 174.700 0.042 0.000 1.091 322 T CA 1.121 63.144 62.100 -0.129 0.000 1.128 322 T CB -0.560 68.261 68.868 -0.077 0.000 0.891 322 T HN 0.229 nan 8.240 nan 0.000 0.492 323 F N 2.345 122.271 119.950 -0.040 0.000 2.269 323 F HA 0.285 4.812 4.527 0.000 0.000 0.301 323 F C 2.553 178.316 175.800 -0.062 0.000 1.082 323 F CA 0.061 58.039 58.000 -0.037 0.000 1.360 323 F CB -1.272 37.702 39.000 -0.044 0.000 1.041 323 F HN 0.409 nan 8.300 nan 0.000 0.512 324 G N -0.314 108.525 108.800 0.065 0.000 3.042 324 G HA2 0.188 4.149 3.960 0.000 0.000 0.212 324 G HA3 0.188 4.149 3.960 0.000 0.000 0.212 324 G C 0.641 175.539 174.900 -0.002 0.000 1.166 324 G CA -0.211 44.886 45.100 -0.004 0.000 0.767 324 G HN 0.103 nan 8.290 nan 0.000 0.546 325 L N 0.575 121.802 121.223 0.007 0.000 2.380 325 L HA 0.254 4.595 4.340 0.000 0.000 0.273 325 L C 1.549 178.427 176.870 0.014 0.000 1.138 325 L CA -0.512 54.330 54.840 0.003 0.000 0.832 325 L CB 1.419 43.477 42.059 -0.003 0.000 1.124 325 L HN 0.034 nan 8.230 nan 0.000 0.454 326 E N 0.736 120.941 120.200 0.008 0.000 2.216 326 E HA -0.038 4.312 4.350 0.000 0.000 0.192 326 E C 0.375 176.980 176.600 0.008 0.000 0.988 326 E CA 0.565 56.971 56.400 0.009 0.000 0.834 326 E CB 0.425 30.129 29.700 0.006 0.000 0.772 326 E HN 0.661 nan 8.360 nan 0.000 0.479 327 T N -1.894 112.662 114.554 0.005 0.000 2.792 327 T HA 0.714 5.065 4.350 0.000 0.000 0.303 327 T C -1.869 172.830 174.700 -0.002 0.000 1.310 327 T CA -0.301 61.800 62.100 0.002 0.000 1.007 327 T CB 1.134 70.001 68.868 -0.002 0.000 1.335 327 T HN -0.042 nan 8.240 nan 0.000 0.504 328 A N 2.600 125.416 122.820 -0.006 0.000 2.318 328 A HA 0.746 5.067 4.320 0.000 0.000 0.324 328 A C -1.575 175.995 177.584 -0.023 0.000 1.170 328 A CA -1.461 50.568 52.037 -0.014 0.000 0.810 328 A CB 1.068 20.060 19.000 -0.014 0.000 1.198 328 A HN 0.717 nan 8.150 nan 0.000 0.484 329 P HA 0.047 nan 4.420 nan 0.000 0.231 329 P C 0.197 177.462 177.300 -0.058 0.000 1.168 329 P CA 1.208 64.288 63.100 -0.033 0.000 0.779 329 P CB -0.186 31.499 31.700 -0.025 0.000 0.844 330 V N -5.038 114.826 119.914 -0.083 0.000 3.206 330 V HA 0.615 4.735 4.120 0.000 0.000 0.305 330 V C -0.554 175.473 176.094 -0.112 0.000 1.257 330 V CA -0.818 61.399 62.300 -0.138 0.000 1.057 330 V CB 1.383 33.053 31.823 -0.256 0.000 1.075 330 V HN -0.241 nan 8.190 nan 0.000 0.443 331 T N 1.351 115.830 114.554 -0.125 0.000 2.918 331 T HA 0.770 5.120 4.350 0.000 0.000 0.283 331 T C 0.447 175.098 174.700 -0.081 0.000 1.001 331 T CA 0.897 62.948 62.100 -0.081 0.000 1.041 331 T CB 0.871 69.702 68.868 -0.062 0.000 1.028 331 T HN 2.257 nan 8.240 nan 0.000 0.511 332 G N 0.515 109.290 108.800 -0.041 0.000 2.681 332 G HA2 0.333 4.293 3.960 0.000 0.000 0.220 332 G HA3 0.333 4.293 3.960 0.000 0.000 0.220 332 G C 0.337 175.231 174.900 -0.010 0.000 1.353 332 G CA -0.337 44.751 45.100 -0.020 0.000 0.872 332 G HN 1.917 nan 8.290 nan 0.000 0.557 333 G N -2.536 106.277 108.800 0.021 0.000 2.697 333 G HA2 0.174 4.134 3.960 0.000 0.000 0.240 333 G HA3 0.174 4.134 3.960 0.000 0.000 0.240 333 G C 0.355 175.278 174.900 0.039 0.000 1.346 333 G CA 0.459 45.586 45.100 0.044 0.000 0.887 333 G HN 2.074 nan 8.290 nan 0.000 0.569 334 V N 1.140 121.078 119.914 0.040 0.000 2.529 334 V HA 0.405 4.526 4.120 0.000 0.000 0.292 334 V C 1.478 177.601 176.094 0.047 0.000 1.028 334 V CA 0.884 63.208 62.300 0.040 0.000 1.074 334 V CB 0.909 32.748 31.823 0.026 0.000 0.958 334 V HN 1.344 nan 8.190 nan 0.000 0.481 335 S N 4.265 120.007 115.700 0.069 0.000 2.589 335 S HA 0.198 4.668 4.470 0.000 0.000 0.265 335 S C 0.864 175.543 174.600 0.130 0.000 1.342 335 S CA -0.507 57.739 58.200 0.077 0.000 1.005 335 S CB 0.618 63.857 63.200 0.064 0.000 0.909 335 S HN 0.484 nan 8.310 nan 0.000 0.555 336 L N 1.679 122.967 121.223 0.108 0.000 2.478 336 L HA 0.305 4.645 4.340 0.000 0.000 0.223 336 L C 1.412 178.400 176.870 0.196 0.000 1.140 336 L CA 0.777 55.705 54.840 0.147 0.000 0.842 336 L CB -0.987 41.120 42.059 0.079 0.000 0.953 336 L HN 0.734 nan 8.230 nan 0.000 0.452 337 E N 1.241 121.515 120.200 0.124 0.000 2.415 337 E HA 0.154 4.504 4.350 0.000 0.000 0.263 337 E C 0.040 176.579 176.600 -0.102 0.000 0.995 337 E CA -0.176 56.239 56.400 0.025 0.000 0.915 337 E CB 0.673 30.368 29.700 -0.008 0.000 0.951 337 E HN 0.248 nan 8.360 nan 0.000 0.449 338 A N 6.160 128.796 122.820 -0.307 0.000 2.544 338 A HA 0.185 4.505 4.320 0.000 0.000 0.301 338 A C -0.511 176.749 177.584 -0.541 0.000 1.368 338 A CA -0.089 51.434 52.037 -0.858 0.000 1.045 338 A CB -0.242 18.499 19.000 -0.432 0.000 1.129 338 A HN 0.557 nan 8.150 nan 0.000 0.540 339 K N 2.571 122.591 120.400 -0.633 0.000 2.527 339 K HA 0.574 4.894 4.320 0.000 0.000 0.260 339 K C -2.902 173.419 176.600 -0.467 0.000 0.937 339 K CA -1.733 54.223 56.287 -0.552 0.000 0.826 339 K CB 2.250 34.577 32.500 -0.288 0.000 1.359 339 K HN 0.121 nan 8.250 nan 0.000 0.434 340 P HA -0.093 nan 4.420 nan 0.000 0.222 340 P C 0.221 177.488 177.300 -0.054 0.000 1.153 340 P CA 0.456 63.366 63.100 -0.317 0.000 0.798 340 P CB 0.259 31.666 31.700 -0.488 0.000 0.796 341 L N 1.342 122.498 121.223 -0.111 0.000 2.260 341 L HA 0.266 4.606 4.340 0.000 0.000 0.289 341 L C -0.383 176.481 176.870 -0.010 0.000 1.057 341 L CA -0.374 54.434 54.840 -0.052 0.000 0.811 341 L CB -0.032 41.979 42.059 -0.080 0.000 1.184 341 L HN -0.178 nan 8.230 nan 0.000 0.429 342 L N 5.872 127.097 121.223 0.004 0.000 2.301 342 L HA 0.458 4.798 4.340 0.000 0.000 0.278 342 L C -0.160 176.680 176.870 -0.050 0.000 1.022 342 L CA -0.412 54.431 54.840 0.005 0.000 0.854 342 L CB 0.781 42.854 42.059 0.024 0.000 1.226 342 L HN 0.588 nan 8.230 nan 0.000 0.429 343 E N 3.222 123.391 120.200 -0.051 0.000 2.200 343 E HA 0.228 4.578 4.350 0.000 0.000 0.283 343 E C 0.528 177.080 176.600 -0.080 0.000 1.015 343 E CA -0.416 55.936 56.400 -0.080 0.000 0.819 343 E CB 2.288 31.954 29.700 -0.057 0.000 1.081 343 E HN 0.590 nan 8.360 nan 0.000 0.397 344 L N 2.332 123.471 121.223 -0.140 0.000 2.179 344 L HA 0.098 4.438 4.340 0.000 0.000 0.208 344 L C 1.175 178.080 176.870 0.058 0.000 1.096 344 L CA 0.821 55.593 54.840 -0.114 0.000 0.779 344 L CB -0.511 41.351 42.059 -0.328 0.000 0.922 344 L HN 0.859 nan 8.230 nan 0.000 0.443 345 G N 0.154 108.998 108.800 0.073 0.000 2.757 345 G HA2 -0.199 3.762 3.960 0.000 0.000 0.638 345 G HA3 -0.199 3.762 3.960 0.000 0.000 0.638 345 G C 0.055 175.086 174.900 0.218 0.000 1.344 345 G CA -0.387 44.786 45.100 0.121 0.000 0.855 345 G HN 0.128 nan 8.290 nan 0.000 0.537 346 E N -0.077 120.214 120.200 0.152 0.000 2.498 346 E HA 0.404 4.754 4.350 0.000 0.000 0.203 346 E C 1.589 178.245 176.600 0.093 0.000 1.013 346 E CA 0.624 57.105 56.400 0.135 0.000 0.927 346 E CB 0.617 30.373 29.700 0.094 0.000 1.012 346 E HN 1.072 nan 8.360 nan 0.000 0.482 347 A N 1.490 124.370 122.820 0.099 0.000 2.483 347 A HA 0.394 4.715 4.320 0.000 0.000 0.238 347 A C 0.610 178.229 177.584 0.059 0.000 1.070 347 A CA 0.335 52.415 52.037 0.071 0.000 0.770 347 A CB 0.238 19.281 19.000 0.072 0.000 1.008 347 A HN 0.163 nan 8.150 nan 0.000 0.497 348 A N 1.755 124.593 122.820 0.031 0.000 2.483 348 A HA 0.544 4.864 4.320 0.000 0.000 0.238 348 A C 1.572 179.151 177.584 -0.009 0.000 1.070 348 A CA 0.816 52.857 52.037 0.007 0.000 0.770 348 A CB -0.789 18.217 19.000 0.010 0.000 1.008 348 A HN 2.907 nan 8.150 nan 0.000 0.497 349 G N 0.159 108.928 108.800 -0.052 0.000 2.583 349 G HA2 -0.289 3.672 3.960 0.000 0.000 0.292 349 G HA3 -0.289 3.672 3.960 0.000 0.000 0.292 349 G C 0.860 175.632 174.900 -0.213 0.000 1.203 349 G CA 0.593 45.633 45.100 -0.100 0.000 0.987 349 G HN 1.157 nan 8.290 nan 0.000 0.554 350 L N 1.961 123.091 121.223 -0.154 0.000 2.291 350 L HA 0.304 4.645 4.340 0.000 0.000 0.214 350 L C 2.398 179.291 176.870 0.039 0.000 1.120 350 L CA 1.209 55.955 54.840 -0.157 0.000 0.799 350 L CB -0.603 41.442 42.059 -0.023 0.000 0.925 350 L HN 2.077 nan 8.230 nan 0.000 0.446 351 G N 0.999 109.826 108.800 0.045 0.000 2.182 351 G HA2 -0.267 3.694 3.960 0.000 0.000 0.248 351 G HA3 -0.267 3.694 3.960 0.000 0.000 0.248 351 G C -0.028 174.897 174.900 0.040 0.000 1.042 351 G CA -0.118 45.028 45.100 0.077 0.000 0.775 351 G HN 0.282 nan 8.290 nan 0.000 0.501 352 I N 0.530 121.104 120.570 0.007 0.000 2.441 352 I HA 0.578 4.749 4.170 0.000 0.000 0.295 352 I C 0.416 176.448 176.117 -0.141 0.000 0.994 352 I CA -0.663 60.582 61.300 -0.092 0.000 1.144 352 I CB 2.055 39.955 38.000 -0.167 0.000 1.314 352 I HN 0.131 nan 8.210 nan 0.000 0.445 353 S N 0.000 115.589 115.700 -0.185 0.000 2.498 353 S HA 0.000 4.470 4.470 0.000 0.000 0.327 353 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 353 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517