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 3jzu_1_G 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 GISH 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 K N 4.485 124.881 120.400 -0.007 0.000 2.375 2 K HA 0.658 4.978 4.320 0.000 0.000 0.249 2 K C -1.078 175.501 176.600 -0.035 0.000 0.942 2 K CA -0.833 55.443 56.287 -0.019 0.000 0.806 2 K CB 2.656 35.146 32.500 -0.017 0.000 1.227 2 K HN 0.660 nan 8.250 nan 0.000 0.430 3 I N 3.149 123.693 120.570 -0.043 0.000 2.452 3 I HA 0.005 4.175 4.170 0.000 0.000 0.287 3 I C 1.387 177.476 176.117 -0.046 0.000 1.079 3 I CA 0.231 61.497 61.300 -0.057 0.000 1.387 3 I CB 0.813 38.776 38.000 -0.062 0.000 1.404 3 I HN 0.672 nan 8.210 nan 0.000 0.522 4 K N 6.346 126.712 120.400 -0.056 0.000 2.056 4 K HA 0.074 4.394 4.320 0.000 0.000 0.205 4 K C 0.201 176.777 176.600 -0.040 0.000 1.035 4 K CA 0.634 56.895 56.287 -0.044 0.000 0.955 4 K CB 0.392 32.862 32.500 -0.049 0.000 0.769 4 K HN 0.741 nan 8.250 nan 0.000 0.447 5 Q N 0.280 120.033 119.800 -0.078 0.000 2.423 5 Q HA 0.498 4.838 4.340 0.000 0.000 0.278 5 Q C -1.393 174.539 176.000 -0.113 0.000 1.097 5 Q CA -1.113 54.649 55.803 -0.068 0.000 0.809 5 Q CB 2.629 31.314 28.738 -0.087 0.000 1.391 5 Q HN -0.079 nan 8.270 nan 0.000 0.428 6 V N 1.887 121.812 119.914 0.018 0.000 2.376 6 V HA 0.375 4.495 4.120 0.000 0.000 0.287 6 V C -0.915 175.320 176.094 0.235 0.000 1.015 6 V CA -0.553 61.773 62.300 0.042 0.000 0.834 6 V CB 1.004 32.855 31.823 0.047 0.000 1.001 6 V HN 0.752 nan 8.190 nan 0.000 0.428 7 H N 2.746 121.817 119.070 0.001 0.000 2.469 7 H HA 0.773 5.329 4.556 0.000 0.000 0.342 7 H C -0.932 174.403 175.328 0.012 0.000 1.115 7 H CA -0.831 55.223 56.048 0.010 0.000 1.204 7 H CB 2.791 32.566 29.762 0.021 0.000 1.492 7 H HN 0.477 nan 8.280 nan 0.000 0.499 8 V N 4.546 124.530 119.914 0.117 0.000 2.760 8 V HA 0.543 4.663 4.120 0.000 0.000 0.309 8 V C -0.926 175.187 176.094 0.032 0.000 1.077 8 V CA -0.495 61.843 62.300 0.063 0.000 0.910 8 V CB 1.874 33.720 31.823 0.038 0.000 1.008 8 V HN 0.988 nan 8.190 nan 0.000 0.424 9 R N 5.015 125.532 120.500 0.028 0.000 2.962 9 R HA 0.981 5.321 4.340 0.000 0.000 0.256 9 R C -1.019 175.283 176.300 0.004 0.000 1.199 9 R CA -0.513 55.594 56.100 0.012 0.000 1.012 9 R CB 1.714 32.026 30.300 0.019 0.000 1.289 9 R HN 0.954 nan 8.270 nan 0.000 0.462 10 A N 0.293 123.112 122.820 -0.003 0.000 2.354 10 A HA 0.687 5.007 4.320 0.000 0.000 0.321 10 A C -1.055 176.523 177.584 -0.010 0.000 1.125 10 A CA -0.639 51.393 52.037 -0.009 0.000 0.799 10 A CB 1.942 20.934 19.000 -0.014 0.000 1.293 10 A HN 0.593 nan 8.150 nan 0.000 0.452 11 S N 0.104 115.794 115.700 -0.016 0.000 2.571 11 S HA 0.668 5.138 4.470 0.000 0.000 0.284 11 S C -1.465 173.122 174.600 -0.022 0.000 1.128 11 S CA -0.568 57.621 58.200 -0.018 0.000 0.970 11 S CB 0.709 63.895 63.200 -0.023 0.000 1.039 11 S HN 0.520 nan 8.310 nan 0.000 0.485 12 K N 3.812 124.200 120.400 -0.019 0.000 2.502 12 K HA 0.596 4.916 4.320 0.000 0.000 0.254 12 K C -1.180 175.411 176.600 -0.017 0.000 0.947 12 K CA -0.075 56.200 56.287 -0.019 0.000 0.834 12 K CB 1.337 33.827 32.500 -0.017 0.000 1.112 12 K HN 0.608 nan 8.250 nan 0.000 0.427 13 I N 2.610 123.169 120.570 -0.019 0.000 2.411 13 I HA 0.265 4.435 4.170 0.000 0.000 0.284 13 I C -0.109 176.002 176.117 -0.009 0.000 1.012 13 I CA -0.984 60.308 61.300 -0.014 0.000 1.119 13 I CB 1.645 39.633 38.000 -0.019 0.000 1.261 13 I HN 0.420 nan 8.210 nan 0.000 0.448 14 K N 6.694 127.093 120.400 -0.001 0.000 2.355 14 K HA 0.359 4.680 4.320 0.000 0.000 0.270 14 K C -0.844 175.765 176.600 0.015 0.000 1.003 14 K CA -0.229 56.062 56.287 0.007 0.000 0.957 14 K CB 0.751 33.257 32.500 0.009 0.000 0.939 14 K HN 0.544 nan 8.250 nan 0.000 0.482 15 L N 4.789 126.028 121.223 0.027 0.000 2.334 15 L HA 0.198 4.538 4.340 0.000 0.000 0.277 15 L C 1.328 178.232 176.870 0.057 0.000 1.075 15 L CA -0.497 54.371 54.840 0.046 0.000 0.804 15 L CB 1.339 43.440 42.059 0.070 0.000 1.174 15 L HN 0.756 nan 8.230 nan 0.000 0.438 16 K N 1.360 121.799 120.400 0.065 0.000 2.211 16 K HA -0.126 4.194 4.320 0.000 0.000 0.204 16 K C -0.143 176.497 176.600 0.067 0.000 1.047 16 K CA 1.209 57.533 56.287 0.061 0.000 0.935 16 K CB 0.056 32.596 32.500 0.067 0.000 0.728 16 K HN 0.660 nan 8.250 nan 0.000 0.452 17 E N -0.106 120.154 120.200 0.099 0.000 2.304 17 E HA 0.144 4.494 4.350 0.000 0.000 0.277 17 E C -1.171 175.518 176.600 0.149 0.000 0.898 17 E CA -0.666 55.790 56.400 0.094 0.000 0.764 17 E CB 1.560 31.307 29.700 0.078 0.000 1.216 17 E HN -0.224 nan 8.360 nan 0.000 0.419 18 T N 2.225 116.836 114.554 0.095 0.000 2.926 18 T HA 0.258 4.608 4.350 0.000 0.000 0.307 18 T C -0.928 173.858 174.700 0.143 0.000 1.059 18 T CA 0.055 62.228 62.100 0.123 0.000 1.122 18 T CB 0.025 68.931 68.868 0.063 0.000 0.972 18 T HN 0.346 nan 8.240 nan 0.000 0.545 19 F N 2.104 122.066 119.950 0.021 0.000 2.480 19 F HA 0.496 5.023 4.527 0.000 0.000 0.329 19 F C 0.638 176.461 175.800 0.039 0.000 1.091 19 F CA -0.443 57.571 58.000 0.023 0.000 0.972 19 F CB 2.315 41.329 39.000 0.023 0.000 1.150 19 F HN 0.460 nan 8.300 nan 0.000 0.467 20 T N 5.642 120.219 114.554 0.039 0.000 2.848 20 T HA 0.684 5.034 4.350 0.000 0.000 0.285 20 T C -0.435 174.298 174.700 0.055 0.000 0.995 20 T CA -0.468 61.666 62.100 0.056 0.000 0.970 20 T CB 1.076 69.937 68.868 -0.011 0.000 0.976 20 T HN 0.504 nan 8.240 nan 0.000 0.441 21 I N -0.383 120.226 120.570 0.065 0.000 3.445 21 I HA 0.850 5.021 4.170 0.000 0.000 0.303 21 I C 1.362 177.462 176.117 -0.030 0.000 1.129 21 I CA -1.485 59.817 61.300 0.004 0.000 0.989 21 I CB 1.046 39.027 38.000 -0.032 0.000 1.314 21 I HN 0.570 nan 8.210 nan 0.000 0.488 22 A N 1.142 123.918 122.820 -0.074 0.000 1.933 22 A HA 0.020 4.340 4.320 0.000 0.000 0.218 22 A C 1.971 179.510 177.584 -0.075 0.000 1.175 22 A CA 1.450 53.446 52.037 -0.069 0.000 0.628 22 A CB -0.996 17.943 19.000 -0.102 0.000 0.814 22 A HN 0.731 nan 8.150 nan 0.000 0.444 23 L N -1.636 119.488 121.223 -0.164 0.000 2.465 23 L HA 0.232 4.572 4.340 0.000 0.000 0.224 23 L C 1.374 178.237 176.870 -0.013 0.000 1.145 23 L CA 0.456 55.164 54.840 -0.219 0.000 0.834 23 L CB -0.581 41.099 42.059 -0.632 0.000 0.944 23 L HN 0.653 nan 8.230 nan 0.000 0.451 24 G N -0.660 108.183 108.800 0.072 0.000 2.291 24 G HA2 0.102 4.062 3.960 0.000 0.000 0.249 24 G HA3 0.102 4.062 3.960 0.000 0.000 0.249 24 G C -0.753 174.296 174.900 0.248 0.000 1.340 24 G CA -0.208 45.028 45.100 0.226 0.000 1.017 24 G HN 0.081 nan 8.290 nan 0.000 0.470 25 T N -2.454 112.256 114.554 0.259 0.000 2.865 25 T HA 0.807 5.157 4.350 0.000 0.000 0.294 25 T C -1.219 173.579 174.700 0.163 0.000 1.119 25 T CA -0.328 61.891 62.100 0.198 0.000 1.007 25 T CB 2.282 71.216 68.868 0.109 0.000 1.225 25 T HN 2.020 nan 8.240 nan 0.000 0.515 26 I N 0.559 121.214 120.570 0.142 0.000 2.787 26 I HA 0.430 4.601 4.170 0.000 0.000 0.294 26 I C -0.313 175.854 176.117 0.085 0.000 1.365 26 I CA -0.617 60.725 61.300 0.070 0.000 1.029 26 I CB 2.229 40.258 38.000 0.049 0.000 1.313 26 I HN 1.034 nan 8.210 nan 0.000 0.431 27 E N 2.938 123.163 120.200 0.042 0.000 2.665 27 E HA 0.274 4.624 4.350 0.000 0.000 0.225 27 E C -0.342 176.270 176.600 0.021 0.000 0.922 27 E CA -0.146 56.282 56.400 0.048 0.000 1.242 27 E CB 0.753 30.477 29.700 0.040 0.000 1.197 27 E HN 0.300 nan 8.360 nan 0.000 0.581 28 S N 1.116 116.815 115.700 -0.002 0.000 2.640 28 S HA 0.607 5.077 4.470 0.000 0.000 0.320 28 S C -0.619 173.964 174.600 -0.029 0.000 1.097 28 S CA -0.414 57.777 58.200 -0.015 0.000 1.092 28 S CB 1.152 64.339 63.200 -0.022 0.000 0.988 28 S HN 0.366 nan 8.310 nan 0.000 0.470 29 A N 4.696 127.499 122.820 -0.028 0.000 2.539 29 A HA 0.419 4.739 4.320 0.000 0.000 0.306 29 A C -0.473 177.087 177.584 -0.039 0.000 1.392 29 A CA -0.424 51.589 52.037 -0.040 0.000 1.060 29 A CB -0.104 18.868 19.000 -0.046 0.000 1.134 29 A HN 0.778 nan 8.150 nan 0.000 0.542 30 D N 2.329 122.703 120.400 -0.044 0.000 2.349 30 D HA 0.464 5.104 4.640 0.000 0.000 0.232 30 D C -0.154 176.123 176.300 -0.040 0.000 1.071 30 D CA 0.167 54.143 54.000 -0.039 0.000 0.832 30 D CB 1.639 42.414 40.800 -0.041 0.000 1.086 30 D HN 0.513 nan 8.370 nan 0.000 0.504 31 S N -0.224 115.455 115.700 -0.034 0.000 2.569 31 S HA 0.782 5.253 4.470 0.000 0.000 0.280 31 S C -0.682 173.905 174.600 -0.023 0.000 1.111 31 S CA -1.074 57.108 58.200 -0.031 0.000 0.887 31 S CB 2.084 65.264 63.200 -0.034 0.000 1.095 31 S HN 0.415 nan 8.310 nan 0.000 0.476 32 A N 2.450 125.259 122.820 -0.018 0.000 2.289 32 A HA 0.648 4.968 4.320 0.000 0.000 0.298 32 A C -0.177 177.409 177.584 0.003 0.000 1.208 32 A CA -0.713 51.319 52.037 -0.008 0.000 0.845 32 A CB -0.109 18.886 19.000 -0.008 0.000 1.125 32 A HN 0.754 nan 8.150 nan 0.000 0.517 33 I N 3.541 124.116 120.570 0.009 0.000 2.342 33 I HA 0.294 4.464 4.170 0.000 0.000 0.291 33 I C -0.059 176.086 176.117 0.046 0.000 1.010 33 I CA -0.134 61.180 61.300 0.024 0.000 1.308 33 I CB 1.104 39.112 38.000 0.014 0.000 1.400 33 I HN 0.290 nan 8.210 nan 0.000 0.488 34 V N 6.701 126.650 119.914 0.058 0.000 2.581 34 V HA 0.447 4.567 4.120 0.000 0.000 0.303 34 V C -0.099 176.030 176.094 0.059 0.000 1.041 34 V CA -0.707 61.628 62.300 0.058 0.000 0.907 34 V CB 2.332 34.180 31.823 0.041 0.000 0.994 34 V HN 0.668 nan 8.190 nan 0.000 0.442 35 E N 3.922 124.141 120.200 0.030 0.000 2.283 35 E HA 0.503 4.853 4.350 0.000 0.000 0.258 35 E C -1.438 175.092 176.600 -0.118 0.000 0.893 35 E CA -0.381 55.987 56.400 -0.054 0.000 0.798 35 E CB 2.264 31.961 29.700 -0.005 0.000 1.242 35 E HN 0.540 nan 8.360 nan 0.000 0.414 36 I N 2.495 122.969 120.570 -0.160 0.000 2.339 36 I HA 0.262 4.432 4.170 0.000 0.000 0.290 36 I C 0.024 176.026 176.117 -0.192 0.000 0.994 36 I CA -0.462 60.743 61.300 -0.159 0.000 1.191 36 I CB 1.420 39.344 38.000 -0.128 0.000 1.343 36 I HN 0.437 nan 8.210 nan 0.000 0.458 37 E N 5.457 125.540 120.200 -0.195 0.000 2.158 37 E HA 0.352 4.702 4.350 0.000 0.000 0.271 37 E C -0.489 176.037 176.600 -0.123 0.000 0.911 37 E CA -0.626 55.672 56.400 -0.169 0.000 0.767 37 E CB 1.501 31.087 29.700 -0.191 0.000 1.120 37 E HN 0.690 nan 8.360 nan 0.000 0.405 38 T N 1.249 115.743 114.554 -0.099 0.000 2.882 38 T HA 0.070 4.420 4.350 0.000 0.000 0.287 38 T C 1.023 175.690 174.700 -0.055 0.000 1.014 38 T CA -0.598 61.459 62.100 -0.071 0.000 1.049 38 T CB 1.367 70.201 68.868 -0.057 0.000 1.001 38 T HN 0.579 nan 8.240 nan 0.000 0.525 39 E N 0.411 120.587 120.200 -0.040 0.000 2.396 39 E HA -0.181 4.170 4.350 0.000 0.000 0.200 39 E C 1.768 178.353 176.600 -0.026 0.000 1.023 39 E CA 1.605 57.987 56.400 -0.030 0.000 0.857 39 E CB -0.220 29.467 29.700 -0.022 0.000 0.775 39 E HN 0.924 nan 8.360 nan 0.000 0.525 40 E N -2.511 117.673 120.200 -0.027 0.000 2.415 40 E HA 0.150 4.500 4.350 0.000 0.000 0.197 40 E C 1.283 177.867 176.600 -0.026 0.000 1.007 40 E CA 0.562 56.949 56.400 -0.022 0.000 0.890 40 E CB 0.453 30.143 29.700 -0.017 0.000 0.891 40 E HN 0.163 nan 8.360 nan 0.000 0.496 41 G N 1.199 109.977 108.800 -0.037 0.000 2.260 41 G HA2 -0.171 3.789 3.960 0.000 0.000 0.179 41 G HA3 -0.171 3.789 3.960 0.000 0.000 0.179 41 G C 0.092 174.961 174.900 -0.052 0.000 1.002 41 G CA -0.139 44.936 45.100 -0.041 0.000 0.677 41 G HN 0.128 nan 8.290 nan 0.000 0.486 42 L N 1.398 122.587 121.223 -0.057 0.000 2.456 42 L HA 0.516 4.857 4.340 0.000 0.000 0.272 42 L C 0.366 177.164 176.870 -0.119 0.000 1.189 42 L CA -0.317 54.479 54.840 -0.073 0.000 0.846 42 L CB 1.343 43.364 42.059 -0.063 0.000 1.111 42 L HN -0.037 nan 8.230 nan 0.000 0.475 43 V N 2.001 121.819 119.914 -0.159 0.000 2.487 43 V HA 0.590 4.710 4.120 0.000 0.000 0.298 43 V C 0.387 176.230 176.094 -0.418 0.000 1.028 43 V CA -0.520 61.614 62.300 -0.277 0.000 0.860 43 V CB 1.716 33.371 31.823 -0.280 0.000 0.991 43 V HN 0.868 nan 8.190 nan 0.000 0.427 44 G N 3.241 111.801 108.800 -0.400 0.000 2.416 44 G HA2 0.610 4.570 3.960 0.000 0.000 0.324 44 G HA3 0.610 4.570 3.960 0.000 0.000 0.324 44 G C -1.469 173.202 174.900 -0.383 0.000 1.194 44 G CA -0.346 44.545 45.100 -0.348 0.000 0.922 44 G HN 0.474 nan 8.290 nan 0.000 0.467 45 Y N 0.979 121.263 120.300 -0.028 0.000 2.326 45 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 45 Y C 0.946 176.836 175.900 -0.017 0.000 1.023 45 Y CA -0.277 57.802 58.100 -0.034 0.000 1.143 45 Y CB 2.106 40.540 38.460 -0.044 0.000 1.183 45 Y HN 0.687 nan 8.280 nan 0.000 0.485 46 G N 1.711 110.589 108.800 0.129 0.000 2.658 46 G HA2 0.650 4.610 3.960 0.000 0.000 0.292 46 G HA3 0.650 4.610 3.960 0.000 0.000 0.292 46 G C -1.806 173.130 174.900 0.059 0.000 1.320 46 G CA -0.785 44.361 45.100 0.076 0.000 0.933 46 G HN 0.520 nan 8.290 nan 0.000 0.476 47 E N -1.196 119.025 120.200 0.035 0.000 2.413 47 E HA 0.611 4.961 4.350 0.000 0.000 0.277 47 E C -1.062 175.540 176.600 0.005 0.000 0.958 47 E CA -1.100 55.309 56.400 0.015 0.000 0.779 47 E CB 2.189 31.889 29.700 -0.000 0.000 1.278 47 E HN 0.878 nan 8.360 nan 0.000 0.456 48 G N 0.994 109.791 108.800 -0.005 0.000 2.954 48 G HA2 0.506 4.466 3.960 0.000 0.000 0.290 48 G HA3 0.506 4.466 3.960 0.000 0.000 0.290 48 G C -0.624 174.262 174.900 -0.025 0.000 1.574 48 G CA -0.331 44.762 45.100 -0.013 0.000 1.088 48 G HN 0.443 nan 8.290 nan 0.000 0.557 49 G N 3.734 112.515 108.800 -0.033 0.000 2.571 49 G HA2 0.616 4.576 3.960 0.000 0.000 0.327 49 G HA3 0.616 4.576 3.960 0.000 0.000 0.327 49 G C -2.187 172.692 174.900 -0.035 0.000 1.008 49 G CA -1.268 43.810 45.100 -0.037 0.000 1.136 49 G HN 0.408 nan 8.290 nan 0.000 0.444 50 P HA 0.220 nan 4.420 nan 0.000 0.276 50 P C 0.252 177.546 177.300 -0.010 0.000 1.230 50 P CA -0.049 63.037 63.100 -0.023 0.000 0.776 50 P CB 1.993 33.677 31.700 -0.027 0.000 0.888 51 G N 3.085 111.909 108.800 0.040 0.000 2.655 51 G HA2 0.204 4.164 3.960 0.000 0.000 0.334 51 G HA3 0.204 4.164 3.960 0.000 0.000 0.334 51 G C 0.843 175.829 174.900 0.142 0.000 1.099 51 G CA -0.419 44.745 45.100 0.107 0.000 1.075 51 G HN 0.443 nan 8.290 nan 0.000 0.463 52 I N 2.885 123.442 120.570 -0.021 0.000 2.185 52 I HA -0.201 3.969 4.170 0.000 0.000 0.246 52 I C 2.080 178.303 176.117 0.177 0.000 1.088 52 I CA 1.465 62.772 61.300 0.013 0.000 1.347 52 I CB -0.166 37.767 38.000 -0.112 0.000 1.041 52 I HN 0.629 nan 8.210 nan 0.000 0.415 53 F N -2.209 117.772 119.950 0.052 0.000 2.692 53 F HA 0.287 4.814 4.527 0.000 0.000 0.303 53 F C 1.372 177.219 175.800 0.078 0.000 1.114 53 F CA -0.483 57.552 58.000 0.057 0.000 1.361 53 F CB -0.202 38.821 39.000 0.040 0.000 1.063 53 F HN -0.044 nan 8.300 nan 0.000 0.550 54 I N 1.124 121.982 120.570 0.482 0.000 3.518 54 I HA -0.038 4.132 4.170 0.000 0.000 0.260 54 I C 2.276 178.622 176.117 0.382 0.000 1.148 54 I CA 1.501 62.980 61.300 0.299 0.000 1.440 54 I CB -0.403 37.727 38.000 0.217 0.000 1.485 54 I HN 0.201 nan 8.210 nan 0.000 0.456 55 T N -2.358 112.411 114.554 0.359 0.000 3.010 55 T HA 0.318 4.668 4.350 0.000 0.000 0.257 55 T C 1.443 176.399 174.700 0.426 0.000 1.020 55 T CA 0.623 63.029 62.100 0.510 0.000 0.938 55 T CB 0.668 69.789 68.868 0.423 0.000 1.049 55 T HN 0.500 nan 8.240 nan 0.000 0.522 56 G N 1.424 110.392 108.800 0.279 0.000 2.148 56 G HA2 -0.237 3.724 3.960 0.000 0.000 0.254 56 G HA3 -0.237 3.724 3.960 0.000 0.000 0.254 56 G C -0.261 174.735 174.900 0.160 0.000 0.981 56 G CA 0.162 45.385 45.100 0.205 0.000 0.670 56 G HN 0.673 nan 8.290 nan 0.000 0.528 57 E N 1.033 121.314 120.200 0.136 0.000 2.331 57 E HA 0.500 4.850 4.350 0.000 0.000 0.272 57 E C 0.724 177.335 176.600 0.018 0.000 1.036 57 E CA 0.408 56.842 56.400 0.058 0.000 0.864 57 E CB 0.858 30.560 29.700 0.003 0.000 1.035 57 E HN 0.430 nan 8.360 nan 0.000 0.408 58 T N -0.546 114.008 114.554 0.000 0.000 2.932 58 T HA 0.282 4.632 4.350 0.000 0.000 0.289 58 T C 0.830 175.513 174.700 -0.029 0.000 1.039 58 T CA -0.823 61.266 62.100 -0.018 0.000 1.024 58 T CB 0.923 69.783 68.868 -0.013 0.000 1.090 58 T HN 0.172 nan 8.240 nan 0.000 0.496 59 L N 1.564 122.767 121.223 -0.034 0.000 2.046 59 L HA 0.097 4.437 4.340 0.000 0.000 0.208 59 L C 3.088 179.937 176.870 -0.035 0.000 1.077 59 L CA 2.261 57.080 54.840 -0.035 0.000 0.747 59 L CB -1.391 40.647 42.059 -0.034 0.000 0.896 59 L HN 0.975 nan 8.230 nan 0.000 0.432 60 A N -0.349 122.452 122.820 -0.032 0.000 1.978 60 A HA -0.124 4.196 4.320 0.000 0.000 0.220 60 A C 2.409 179.970 177.584 -0.039 0.000 1.170 60 A CA 1.874 53.891 52.037 -0.032 0.000 0.636 60 A CB -1.252 17.732 19.000 -0.026 0.000 0.810 60 A HN 0.455 nan 8.150 nan 0.000 0.448 61 G N -1.726 107.051 108.800 -0.038 0.000 2.408 61 G HA2 -0.016 3.944 3.960 0.000 0.000 0.213 61 G HA3 -0.016 3.944 3.960 0.000 0.000 0.213 61 G C 1.540 176.396 174.900 -0.072 0.000 1.177 61 G CA 1.341 46.413 45.100 -0.048 0.000 0.802 61 G HN 0.399 nan 8.290 nan 0.000 0.533 62 T N 1.700 116.217 114.554 -0.062 0.000 2.759 62 T HA -0.055 4.295 4.350 0.000 0.000 0.269 62 T C 2.422 177.077 174.700 -0.075 0.000 1.042 62 T CA 0.917 62.976 62.100 -0.068 0.000 1.140 62 T CB -0.189 68.651 68.868 -0.047 0.000 0.864 62 T HN 0.124 nan 8.240 nan 0.000 0.455 63 L N 0.594 121.780 121.223 -0.061 0.000 2.027 63 L HA -0.042 4.299 4.340 0.000 0.000 0.206 63 L C 2.765 179.586 176.870 -0.081 0.000 1.074 63 L CA 1.444 56.251 54.840 -0.056 0.000 0.745 63 L CB -0.530 41.505 42.059 -0.041 0.000 0.898 63 L HN 0.306 nan 8.230 nan 0.000 0.433 64 E N -0.357 119.790 120.200 -0.089 0.000 2.204 64 E HA -0.185 4.165 4.350 0.000 0.000 0.195 64 E C 1.795 178.288 176.600 -0.180 0.000 0.990 64 E CA 1.550 57.887 56.400 -0.106 0.000 0.821 64 E CB 0.167 29.815 29.700 -0.086 0.000 0.750 64 E HN 0.414 nan 8.360 nan 0.000 0.477 65 T N 0.774 115.183 114.554 -0.241 0.000 2.814 65 T HA 0.021 4.371 4.350 0.000 0.000 0.254 65 T C 1.843 176.199 174.700 -0.573 0.000 1.037 65 T CA 0.810 62.620 62.100 -0.482 0.000 1.143 65 T CB -0.131 68.458 68.868 -0.463 0.000 0.866 65 T HN 0.156 nan 8.240 nan 0.000 0.431 66 I N 1.273 121.684 120.570 -0.265 0.000 2.502 66 I HA -0.201 3.970 4.170 0.000 0.000 0.258 66 I C 2.379 178.475 176.117 -0.035 0.000 1.172 66 I CA 1.409 62.673 61.300 -0.060 0.000 1.430 66 I CB -0.310 37.692 38.000 0.004 0.000 1.086 66 I HN 0.397 nan 8.210 nan 0.000 0.440 67 E N 0.334 120.478 120.200 -0.094 0.000 2.122 67 E HA -0.064 4.286 4.350 0.000 0.000 0.190 67 E C 2.260 178.829 176.600 -0.052 0.000 0.977 67 E CA 0.654 57.025 56.400 -0.048 0.000 0.820 67 E CB 0.088 29.756 29.700 -0.053 0.000 0.770 67 E HN 0.462 nan 8.360 nan 0.000 0.462 68 L N 0.152 121.287 121.223 -0.147 0.000 2.217 68 L HA -0.096 4.244 4.340 0.000 0.000 0.211 68 L C 1.959 178.850 176.870 0.034 0.000 1.107 68 L CA 0.562 55.334 54.840 -0.112 0.000 0.783 68 L CB -0.213 41.713 42.059 -0.221 0.000 0.919 68 L HN 0.112 nan 8.230 nan 0.000 0.442 69 F N 0.357 120.294 119.950 -0.021 0.000 2.118 69 F HA 0.051 4.578 4.527 0.000 0.000 0.293 69 F C 2.577 178.357 175.800 -0.033 0.000 1.102 69 F CA 0.695 58.676 58.000 -0.033 0.000 1.247 69 F CB -1.619 37.354 39.000 -0.046 0.000 1.017 69 F HN -0.021 nan 8.300 nan 0.000 0.475 70 G N -0.335 108.572 108.800 0.178 0.000 2.574 70 G HA2 -0.327 3.634 3.960 0.000 0.000 0.220 70 G HA3 -0.327 3.634 3.960 0.000 0.000 0.220 70 G C 1.550 176.488 174.900 0.063 0.000 1.173 70 G CA 1.080 46.233 45.100 0.089 0.000 0.772 70 G HN 0.239 nan 8.290 nan 0.000 0.585 71 Q N 0.436 120.273 119.800 0.061 0.000 2.124 71 Q HA 0.135 4.475 4.340 0.000 0.000 0.202 71 Q C 2.838 178.863 176.000 0.041 0.000 0.977 71 Q CA 1.537 57.366 55.803 0.043 0.000 0.850 71 Q CB -0.734 28.024 28.738 0.033 0.000 0.901 71 Q HN 0.486 nan 8.270 nan 0.000 0.429 72 A N 0.625 123.484 122.820 0.064 0.000 1.969 72 A HA -0.059 4.262 4.320 0.000 0.000 0.218 72 A C 1.725 179.318 177.584 0.016 0.000 1.169 72 A CA 1.169 53.236 52.037 0.051 0.000 0.635 72 A CB -0.668 18.386 19.000 0.089 0.000 0.810 72 A HN 0.514 nan 8.150 nan 0.000 0.445 73 I N -2.876 117.698 120.570 0.006 0.000 3.812 73 I HA 0.372 4.543 4.170 0.000 0.000 0.319 73 I C -0.305 175.796 176.117 -0.026 0.000 1.353 73 I CA -0.326 60.956 61.300 -0.030 0.000 1.170 73 I CB -0.177 37.784 38.000 -0.064 0.000 1.057 73 I HN -0.002 nan 8.210 nan 0.000 0.411 74 I N 3.192 123.756 120.570 -0.009 0.000 2.452 74 I HA 0.297 4.468 4.170 0.000 0.000 0.287 74 I C 1.305 177.414 176.117 -0.014 0.000 1.079 74 I CA 0.671 61.965 61.300 -0.011 0.000 1.387 74 I CB 0.802 38.803 38.000 0.002 0.000 1.404 74 I HN 0.572 nan 8.210 nan 0.000 0.522 75 G N 5.376 114.164 108.800 -0.020 0.000 2.141 75 G HA2 -0.191 3.769 3.960 0.000 0.000 0.231 75 G HA3 -0.191 3.769 3.960 0.000 0.000 0.231 75 G C -0.186 174.701 174.900 -0.021 0.000 0.984 75 G CA -0.526 44.563 45.100 -0.018 0.000 0.660 75 G HN 0.459 nan 8.290 nan 0.000 0.525 76 L N -0.106 121.099 121.223 -0.030 0.000 2.332 76 L HA 0.561 4.901 4.340 0.000 0.000 0.269 76 L C 0.321 177.170 176.870 -0.035 0.000 1.016 76 L CA -1.306 53.514 54.840 -0.034 0.000 0.809 76 L CB 1.350 43.380 42.059 -0.048 0.000 1.280 76 L HN 0.107 nan 8.230 nan 0.000 0.447 77 N N 1.183 119.870 118.700 -0.023 0.000 2.472 77 N HA 0.207 4.947 4.740 0.000 0.000 0.277 77 N C -2.074 173.412 175.510 -0.039 0.000 1.081 77 N CA -1.716 51.334 53.050 0.000 0.000 0.973 77 N CB 1.965 40.480 38.487 0.046 0.000 1.105 77 N HN 0.228 nan 8.380 nan 0.000 0.470 78 P HA -0.011 nan 4.420 nan 0.000 0.225 78 P C 0.627 177.719 177.300 -0.346 0.000 1.148 78 P CA 0.978 63.939 63.100 -0.231 0.000 0.779 78 P CB 0.057 31.586 31.700 -0.285 0.000 0.780 79 F N -1.367 118.495 119.950 -0.145 0.000 2.512 79 F HA 0.049 4.576 4.527 0.000 0.000 0.296 79 F C 1.395 177.115 175.800 -0.133 0.000 1.110 79 F CA 0.561 58.471 58.000 -0.151 0.000 1.446 79 F CB -0.520 38.416 39.000 -0.107 0.000 1.092 79 F HN -0.149 nan 8.300 nan 0.000 0.554 80 N N 1.449 120.165 118.700 0.028 0.000 3.254 80 N HA -0.035 4.705 4.740 0.000 0.000 0.308 80 N C 1.246 176.704 175.510 -0.086 0.000 1.281 80 N CA 0.151 53.194 53.050 -0.011 0.000 1.212 80 N CB -0.461 38.017 38.487 -0.014 0.000 1.478 80 N HN 0.152 nan 8.380 nan 0.000 0.548 81 I N 0.457 120.954 120.570 -0.122 0.000 2.916 81 I HA -0.097 4.073 4.170 0.000 0.000 0.267 81 I C 1.733 177.709 176.117 -0.233 0.000 1.263 81 I CA 1.022 62.204 61.300 -0.196 0.000 1.471 81 I CB 0.149 38.021 38.000 -0.212 0.000 1.089 81 I HN 0.268 nan 8.210 nan 0.000 0.468 82 E N 0.458 120.584 120.200 -0.124 0.000 2.028 82 E HA -0.231 4.119 4.350 0.000 0.000 0.190 82 E C 2.081 178.645 176.600 -0.060 0.000 0.984 82 E CA 0.940 57.297 56.400 -0.072 0.000 0.800 82 E CB -0.280 29.438 29.700 0.029 0.000 0.758 82 E HN 0.488 nan 8.360 nan 0.000 0.448 83 K N 0.636 121.003 120.400 -0.055 0.000 2.097 83 K HA -0.101 4.219 4.320 0.000 0.000 0.205 83 K C 2.123 178.666 176.600 -0.095 0.000 1.050 83 K CA 0.551 56.806 56.287 -0.054 0.000 0.938 83 K CB 0.059 32.533 32.500 -0.042 0.000 0.718 83 K HN -0.032 nan 8.250 nan 0.000 0.442 84 I N 1.485 121.967 120.570 -0.147 0.000 2.099 84 I HA -0.305 3.865 4.170 0.000 0.000 0.239 84 I C 2.361 178.299 176.117 -0.298 0.000 1.066 84 I CA 1.687 62.846 61.300 -0.235 0.000 1.324 84 I CB -1.647 36.171 38.000 -0.303 0.000 1.037 84 I HN 0.341 nan 8.210 nan 0.000 0.401 85 H N 0.401 119.325 119.070 -0.244 0.000 2.421 85 H HA -0.166 4.390 4.556 0.000 0.000 0.298 85 H C 2.171 177.406 175.328 -0.155 0.000 1.087 85 H CA 1.617 57.533 56.048 -0.220 0.000 1.330 85 H CB 0.040 29.671 29.762 -0.217 0.000 1.388 85 H HN 0.502 nan 8.280 nan 0.000 0.526 86 E N 0.851 121.046 120.200 -0.008 0.000 2.051 86 E HA -0.115 4.235 4.350 0.000 0.000 0.192 86 E C 2.235 178.815 176.600 -0.034 0.000 0.991 86 E CA 1.189 57.586 56.400 -0.004 0.000 0.799 86 E CB 0.167 29.865 29.700 -0.002 0.000 0.748 86 E HN 0.117 nan 8.360 nan 0.000 0.449 87 V N 1.249 121.117 119.914 -0.077 0.000 2.358 87 V HA -0.267 3.854 4.120 0.000 0.000 0.246 87 V C 2.531 178.557 176.094 -0.112 0.000 1.047 87 V CA 1.879 64.136 62.300 -0.072 0.000 1.035 87 V CB -0.461 31.314 31.823 -0.080 0.000 0.658 87 V HN 0.368 nan 8.190 nan 0.000 0.452 88 M N -0.223 119.191 119.600 -0.310 0.000 2.086 88 M HA -0.191 4.290 4.480 0.000 0.000 0.261 88 M C 2.008 178.201 176.300 -0.178 0.000 1.067 88 M CA 1.874 56.780 55.300 -0.657 0.000 1.116 88 M CB -0.717 31.192 32.600 -1.152 0.000 1.348 88 M HN 0.325 nan 8.290 nan 0.000 0.407 89 D N 0.341 120.699 120.400 -0.070 0.000 2.178 89 D HA -0.148 4.492 4.640 0.000 0.000 0.201 89 D C 1.834 178.185 176.300 0.086 0.000 0.980 89 D CA 1.185 55.218 54.000 0.055 0.000 0.842 89 D CB -0.286 40.552 40.800 0.064 0.000 0.948 89 D HN 0.191 nan 8.370 nan 0.000 0.472 90 K N 0.809 121.246 120.400 0.061 0.000 2.148 90 K HA -0.028 4.293 4.320 0.000 0.000 0.204 90 K C 1.903 178.567 176.600 0.106 0.000 1.050 90 K CA 0.756 57.086 56.287 0.071 0.000 0.942 90 K CB -0.187 32.342 32.500 0.047 0.000 0.724 90 K HN 0.142 nan 8.250 nan 0.000 0.446 91 I N -0.983 119.688 120.570 0.169 0.000 2.296 91 I HA -0.042 4.128 4.170 0.000 0.000 0.242 91 I C 0.741 176.979 176.117 0.201 0.000 1.087 91 I CA 0.284 61.712 61.300 0.213 0.000 1.393 91 I CB 0.032 38.249 38.000 0.362 0.000 1.093 91 I HN 0.004 nan 8.210 nan 0.000 0.421 92 S N 0.088 115.967 115.700 0.298 0.000 2.449 92 S HA 0.576 5.046 4.470 0.000 0.000 0.310 92 S C 0.604 175.332 174.600 0.213 0.000 1.096 92 S CA -0.471 57.865 58.200 0.228 0.000 1.095 92 S CB 1.740 65.099 63.200 0.265 0.000 1.007 92 S HN 0.246 nan 8.310 nan 0.000 0.474 93 A N 4.026 126.957 122.820 0.184 0.000 2.119 93 A HA 0.361 4.681 4.320 0.000 0.000 0.216 93 A C 0.204 177.973 177.584 0.309 0.000 1.152 93 A CA 0.499 52.654 52.037 0.197 0.000 0.708 93 A CB -0.207 18.885 19.000 0.153 0.000 0.805 93 A HN 0.915 nan 8.150 nan 0.000 0.460 94 F N -2.003 118.015 119.950 0.115 0.000 2.767 94 F HA 0.492 5.019 4.527 0.000 0.000 0.341 94 F C -0.714 175.165 175.800 0.131 0.000 1.192 94 F CA -0.347 57.727 58.000 0.124 0.000 1.127 94 F CB 0.849 39.910 39.000 0.102 0.000 1.388 94 F HN 0.222 nan 8.300 nan 0.000 0.574 95 A N 7.327 129.860 122.820 -0.477 0.000 2.883 95 A HA 0.347 4.667 4.320 0.000 0.000 0.238 95 A C -2.550 174.890 177.584 -0.240 0.000 1.307 95 A CA -0.368 51.449 52.037 -0.367 0.000 1.267 95 A CB -0.375 18.587 19.000 -0.065 0.000 1.294 95 A HN 0.392 nan 8.150 nan 0.000 0.834 96 P HA -0.222 nan 4.420 nan 0.000 0.216 96 P C 1.598 178.848 177.300 -0.083 0.000 1.153 96 P CA 2.118 65.120 63.100 -0.165 0.000 0.858 96 P CB 0.204 31.797 31.700 -0.178 0.000 0.789 97 A N 0.477 123.233 122.820 -0.107 0.000 1.930 97 A HA -0.005 4.315 4.320 0.000 0.000 0.217 97 A C 2.536 180.117 177.584 -0.006 0.000 1.175 97 A CA 2.062 54.067 52.037 -0.054 0.000 0.627 97 A CB -1.482 17.482 19.000 -0.059 0.000 0.815 97 A HN 0.248 nan 8.150 nan 0.000 0.443 98 A N -0.122 122.707 122.820 0.015 0.000 1.930 98 A HA -0.116 4.204 4.320 0.000 0.000 0.217 98 A C 2.096 179.794 177.584 0.190 0.000 1.175 98 A CA 1.693 53.788 52.037 0.097 0.000 0.627 98 A CB -0.343 18.707 19.000 0.084 0.000 0.815 98 A HN 0.541 nan 8.150 nan 0.000 0.443 99 K N -0.303 120.195 120.400 0.164 0.000 2.167 99 K HA 0.099 4.419 4.320 0.000 0.000 0.203 99 K C 2.227 178.850 176.600 0.039 0.000 1.052 99 K CA 0.858 57.182 56.287 0.061 0.000 0.956 99 K CB -0.229 32.298 32.500 0.045 0.000 0.735 99 K HN 0.406 nan 8.250 nan 0.000 0.451 100 A N 1.707 124.558 122.820 0.052 0.000 1.930 100 A HA -0.076 4.244 4.320 0.000 0.000 0.217 100 A C 2.372 179.977 177.584 0.036 0.000 1.175 100 A CA 1.678 53.742 52.037 0.046 0.000 0.627 100 A CB -0.576 18.432 19.000 0.014 0.000 0.815 100 A HN 0.303 nan 8.150 nan 0.000 0.443 101 A N 0.247 123.087 122.820 0.033 0.000 1.858 101 A HA -0.073 4.247 4.320 0.000 0.000 0.216 101 A C 2.030 179.632 177.584 0.029 0.000 1.190 101 A CA 1.689 53.746 52.037 0.033 0.000 0.617 101 A CB -0.509 18.514 19.000 0.037 0.000 0.827 101 A HN 0.388 nan 8.150 nan 0.000 0.443 102 I N 0.606 121.188 120.570 0.020 0.000 2.142 102 I HA -0.211 3.959 4.170 0.000 0.000 0.240 102 I C 2.371 178.459 176.117 -0.049 0.000 1.078 102 I CA 1.876 63.161 61.300 -0.025 0.000 1.343 102 I CB -1.489 36.471 38.000 -0.066 0.000 1.046 102 I HN 0.507 nan 8.210 nan 0.000 0.405 103 D N 1.399 121.768 120.400 -0.052 0.000 2.126 103 D HA -0.236 4.404 4.640 0.000 0.000 0.190 103 D C 2.290 178.701 176.300 0.185 0.000 1.001 103 D CA 1.724 55.756 54.000 0.053 0.000 0.841 103 D CB -0.070 40.840 40.800 0.182 0.000 0.949 103 D HN 0.342 nan 8.370 nan 0.000 0.446 104 I N 1.050 121.692 120.570 0.120 0.000 2.264 104 I HA -0.271 3.899 4.170 0.000 0.000 0.248 104 I C 2.759 178.939 176.117 0.105 0.000 1.111 104 I CA 1.105 62.475 61.300 0.116 0.000 1.382 104 I CB -0.348 37.689 38.000 0.062 0.000 1.060 104 I HN 0.043 nan 8.210 nan 0.000 0.418 105 A N -0.071 122.777 122.820 0.046 0.000 1.933 105 A HA -0.224 4.096 4.320 0.000 0.000 0.218 105 A C 2.462 180.014 177.584 -0.054 0.000 1.175 105 A CA 1.762 53.795 52.037 -0.007 0.000 0.628 105 A CB -1.135 17.842 19.000 -0.038 0.000 0.814 105 A HN 0.534 nan 8.150 nan 0.000 0.444 106 C N -2.186 117.074 119.300 -0.066 0.000 2.432 106 C HA -0.112 4.349 4.460 0.000 0.000 0.277 106 C C 2.488 177.326 174.990 -0.253 0.000 1.249 106 C CA 0.981 59.886 59.018 -0.189 0.000 1.725 106 C CB -1.696 25.904 27.740 -0.234 0.000 2.028 106 C HN 0.704 nan 8.230 nan 0.000 0.477 107 Y N 1.105 121.314 120.300 -0.152 0.000 2.224 107 Y HA -0.198 4.352 4.550 0.000 0.000 0.289 107 Y C 2.220 178.025 175.900 -0.158 0.000 1.146 107 Y CA 2.146 60.155 58.100 -0.153 0.000 1.182 107 Y CB -0.596 37.822 38.460 -0.069 0.000 0.983 107 Y HN 0.383 nan 8.280 nan 0.000 0.524 108 D N -0.012 120.407 120.400 0.031 0.000 2.123 108 D HA -0.180 4.461 4.640 0.000 0.000 0.196 108 D C 1.963 178.210 176.300 -0.087 0.000 0.992 108 D CA 1.335 55.329 54.000 -0.011 0.000 0.833 108 D CB -0.281 40.532 40.800 0.021 0.000 0.954 108 D HN 0.294 nan 8.370 nan 0.000 0.455 109 L N -0.448 120.684 121.223 -0.151 0.000 2.056 109 L HA -0.127 4.213 4.340 0.000 0.000 0.207 109 L C 2.707 179.428 176.870 -0.249 0.000 1.078 109 L CA 0.815 55.541 54.840 -0.189 0.000 0.749 109 L CB -0.397 41.531 42.059 -0.219 0.000 0.901 109 L HN 0.185 nan 8.230 nan 0.000 0.433 110 M N -0.520 118.815 119.600 -0.442 0.000 2.108 110 M HA -0.159 4.321 4.480 0.000 0.000 0.261 110 M C 2.297 178.519 176.300 -0.129 0.000 1.066 110 M CA 2.017 56.927 55.300 -0.651 0.000 1.107 110 M CB -0.898 31.170 32.600 -0.887 0.000 1.356 110 M HN 0.362 nan 8.290 nan 0.000 0.406 111 G N -0.458 108.278 108.800 -0.107 0.000 2.432 111 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 111 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 111 G C 1.479 176.364 174.900 -0.026 0.000 1.135 111 G CA 0.438 45.506 45.100 -0.053 0.000 0.767 111 G HN 0.363 nan 8.290 nan 0.000 0.550 112 Q N 0.473 120.253 119.800 -0.034 0.000 1.965 112 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 112 Q C 2.474 178.484 176.000 0.018 0.000 0.981 112 Q CA 1.495 57.291 55.803 -0.013 0.000 0.834 112 Q CB -0.596 28.122 28.738 -0.033 0.000 0.900 112 Q HN 0.397 nan 8.270 nan 0.000 0.426 113 K N 1.065 121.492 120.400 0.045 0.000 2.113 113 K HA -0.101 4.219 4.320 0.000 0.000 0.208 113 K C 1.683 178.347 176.600 0.106 0.000 1.047 113 K CA 1.575 57.925 56.287 0.104 0.000 0.928 113 K CB -0.436 32.204 32.500 0.234 0.000 0.716 113 K HN 0.195 nan 8.250 nan 0.000 0.446 114 A N -0.199 122.703 122.820 0.136 0.000 2.218 114 A HA 0.064 4.384 4.320 0.000 0.000 0.209 114 A C -0.157 177.445 177.584 0.031 0.000 1.168 114 A CA 0.536 52.625 52.037 0.086 0.000 0.804 114 A CB -0.215 18.864 19.000 0.132 0.000 0.834 114 A HN 0.475 nan 8.150 nan 0.000 0.482 115 Q N -1.510 118.303 119.800 0.021 0.000 2.459 115 Q HA -0.163 4.177 4.340 0.000 0.000 0.322 115 Q C -1.412 174.578 176.000 -0.017 0.000 1.427 115 Q CA 0.747 56.551 55.803 0.002 0.000 0.861 115 Q CB -1.812 26.928 28.738 0.004 0.000 1.137 115 Q HN 0.691 nan 8.270 nan 0.000 0.394 116 L N -4.820 116.379 121.223 -0.040 0.000 2.653 116 L HA 0.708 5.048 4.340 0.000 0.000 0.257 116 L C -2.888 173.888 176.870 -0.157 0.000 0.969 116 L CA -2.613 52.174 54.840 -0.088 0.000 0.869 116 L CB 0.308 42.315 42.059 -0.087 0.000 1.439 116 L HN -0.262 nan 8.230 nan 0.000 0.414 117 P HA 0.065 nan 4.420 nan 0.000 0.267 117 P C 0.697 177.715 177.300 -0.471 0.000 1.201 117 P CA -0.168 62.709 63.100 -0.373 0.000 0.775 117 P CB 0.569 31.888 31.700 -0.635 0.000 0.854 118 L N 3.879 124.736 121.223 -0.609 0.000 2.093 118 L HA -0.174 4.166 4.340 0.000 0.000 0.208 118 L C 2.097 178.828 176.870 -0.232 0.000 1.085 118 L CA 1.747 56.313 54.840 -0.457 0.000 0.755 118 L CB -1.615 40.078 42.059 -0.610 0.000 0.904 118 L HN 0.464 nan 8.230 nan 0.000 0.435 119 Y N -1.717 118.533 120.300 -0.084 0.000 2.384 119 Y HA -0.153 4.397 4.550 0.000 0.000 0.289 119 Y C 2.111 178.062 175.900 0.085 0.000 1.152 119 Y CA 1.095 59.271 58.100 0.127 0.000 1.258 119 Y CB -1.127 37.499 38.460 0.276 0.000 0.979 119 Y HN 0.248 nan 8.280 nan 0.000 0.549 120 Q N 0.756 120.344 119.800 -0.354 0.000 2.096 120 Q HA -0.055 4.285 4.340 0.000 0.000 0.197 120 Q C 2.414 178.398 176.000 -0.027 0.000 0.964 120 Q CA 1.348 57.044 55.803 -0.178 0.000 0.838 120 Q CB -0.419 28.127 28.738 -0.321 0.000 0.906 120 Q HN 0.677 nan 8.270 nan 0.000 0.444 121 L N 0.275 121.477 121.223 -0.035 0.000 2.217 121 L HA -0.021 4.319 4.340 0.000 0.000 0.211 121 L C 1.608 178.537 176.870 0.099 0.000 1.107 121 L CA 0.537 55.405 54.840 0.046 0.000 0.783 121 L CB 0.095 42.191 42.059 0.062 0.000 0.919 121 L HN 0.137 nan 8.230 nan 0.000 0.442 122 L N -1.285 120.000 121.223 0.103 0.000 2.592 122 L HA 0.281 4.621 4.340 0.000 0.000 0.227 122 L C 1.357 178.295 176.870 0.114 0.000 1.127 122 L CA 0.647 55.558 54.840 0.117 0.000 0.884 122 L CB 0.151 42.269 42.059 0.099 0.000 1.065 122 L HN 0.442 nan 8.230 nan 0.000 0.457 123 G N -1.534 107.343 108.800 0.129 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 0.937 175.951 174.900 0.190 0.000 1.025 123 G CA -0.111 45.072 45.100 0.139 0.000 0.869 123 G HN 0.234 nan 8.290 nan 0.000 0.458 124 G N -0.197 108.752 108.800 0.248 0.000 2.233 124 G HA2 -0.365 3.595 3.960 0.000 0.000 0.270 124 G HA3 -0.365 3.595 3.960 0.000 0.000 0.270 124 G C 0.879 175.935 174.900 0.259 0.000 1.011 124 G CA 1.326 46.611 45.100 0.307 0.000 0.762 124 G HN 1.343 nan 8.290 nan 0.000 0.511 125 Y N 0.513 120.878 120.300 0.109 0.000 2.333 125 Y HA 0.236 4.786 4.550 0.000 0.000 0.290 125 Y C 1.216 177.131 175.900 0.026 0.000 1.144 125 Y CA 1.738 59.873 58.100 0.057 0.000 1.228 125 Y CB 0.439 38.922 38.460 0.038 0.000 0.985 125 Y HN 0.367 nan 8.280 nan 0.000 0.542 126 D N -2.366 118.043 120.400 0.016 0.000 2.639 126 D HA 0.102 4.742 4.640 0.000 0.000 0.271 126 D C -0.704 175.395 176.300 -0.335 0.000 1.254 126 D CA -0.212 53.703 54.000 -0.143 0.000 0.810 126 D CB 0.671 41.412 40.800 -0.099 0.000 1.351 126 D HN 0.135 nan 8.370 nan 0.000 0.427 127 N N -0.210 118.235 118.700 -0.426 0.000 2.184 127 N HA 0.099 4.839 4.740 0.000 0.000 0.206 127 N C -0.045 175.195 175.510 -0.449 0.000 1.151 127 N CA -0.019 52.567 53.050 -0.774 0.000 0.878 127 N CB 0.412 38.616 38.487 -0.470 0.000 1.014 127 N HN 0.488 nan 8.380 nan 0.000 0.512 128 Q N -0.816 118.825 119.800 -0.266 0.000 2.553 128 Q HA 0.716 5.056 4.340 0.000 0.000 0.293 128 Q C -1.448 174.489 176.000 -0.104 0.000 1.038 128 Q CA -1.309 54.397 55.803 -0.162 0.000 0.777 128 Q CB 2.460 31.129 28.738 -0.116 0.000 1.487 128 Q HN -0.029 nan 8.270 nan 0.000 0.426 129 V N -1.858 118.014 119.914 -0.069 0.000 2.817 129 V HA 0.589 4.709 4.120 0.000 0.000 0.303 129 V C -0.912 175.176 176.094 -0.010 0.000 1.151 129 V CA -0.828 61.454 62.300 -0.030 0.000 0.929 129 V CB 1.491 33.300 31.823 -0.023 0.000 1.030 129 V HN 0.873 nan 8.190 nan 0.000 0.427 130 I N 3.674 124.247 120.570 0.004 0.000 2.304 130 I HA 0.436 4.606 4.170 0.000 0.000 0.291 130 I C 0.725 176.880 176.117 0.063 0.000 1.018 130 I CA 0.157 61.466 61.300 0.015 0.000 1.260 130 I CB 1.573 39.575 38.000 0.004 0.000 1.390 130 I HN 0.912 nan 8.210 nan 0.000 0.475 131 T N 4.130 118.754 114.554 0.118 0.000 2.912 131 T HA 0.330 4.680 4.350 0.000 0.000 0.280 131 T C -0.451 174.433 174.700 0.308 0.000 0.989 131 T CA -0.591 61.625 62.100 0.193 0.000 0.995 131 T CB 1.183 70.200 68.868 0.248 0.000 1.077 131 T HN 0.719 nan 8.240 nan 0.000 0.531 132 D N 0.553 121.118 120.400 0.274 0.000 2.494 132 D HA 0.546 5.187 4.640 0.000 0.000 0.259 132 D C -1.000 175.406 176.300 0.176 0.000 1.109 132 D CA -0.717 53.442 54.000 0.265 0.000 1.040 132 D CB 0.623 41.498 40.800 0.126 0.000 1.175 132 D HN 0.397 nan 8.370 nan 0.000 0.584 133 I N -0.390 120.118 120.570 -0.104 0.000 2.498 133 I HA 0.346 4.516 4.170 0.000 0.000 0.290 133 I C -0.655 175.398 176.117 -0.107 0.000 1.032 133 I CA -0.259 60.865 61.300 -0.293 0.000 1.073 133 I CB 1.727 39.120 38.000 -1.011 0.000 1.251 133 I HN 0.447 nan 8.210 nan 0.000 0.426 134 T N 7.660 122.206 114.554 -0.013 0.000 2.913 134 T HA 0.502 4.852 4.350 0.000 0.000 0.297 134 T C -0.226 174.617 174.700 0.239 0.000 1.029 134 T CA -0.155 62.003 62.100 0.097 0.000 1.104 134 T CB 0.386 69.302 68.868 0.080 0.000 0.964 134 T HN 0.399 nan 8.240 nan 0.000 0.532 135 L N 2.532 123.867 121.223 0.186 0.000 2.377 135 L HA 0.451 4.791 4.340 0.000 0.000 0.270 135 L C 1.105 177.952 176.870 -0.039 0.000 0.991 135 L CA -0.988 53.886 54.840 0.057 0.000 0.851 135 L CB 1.249 43.300 42.059 -0.013 0.000 1.218 135 L HN 0.807 nan 8.230 nan 0.000 0.420 136 G N 3.406 111.973 108.800 -0.389 0.000 2.744 136 G HA2 0.176 4.137 3.960 0.000 0.000 0.257 136 G HA3 0.176 4.137 3.960 0.000 0.000 0.257 136 G C 0.245 175.011 174.900 -0.223 0.000 1.244 136 G CA -0.606 44.237 45.100 -0.428 0.000 0.916 136 G HN 0.350 nan 8.290 nan 0.000 0.564 137 I N 1.041 121.523 120.570 -0.147 0.000 2.496 137 I HA 0.319 4.489 4.170 0.000 0.000 0.285 137 I C 0.105 176.162 176.117 -0.099 0.000 1.080 137 I CA 0.335 61.582 61.300 -0.088 0.000 1.404 137 I CB 0.844 38.818 38.000 -0.044 0.000 1.403 137 I HN 0.461 nan 8.210 nan 0.000 0.539 138 D N 3.605 123.960 120.400 -0.074 0.000 2.764 138 D HA 0.167 4.807 4.640 0.000 0.000 0.293 138 D C -0.865 175.407 176.300 -0.047 0.000 1.287 138 D CA -0.497 53.463 54.000 -0.067 0.000 0.768 138 D CB 1.082 41.827 40.800 -0.091 0.000 1.288 138 D HN 0.254 nan 8.370 nan 0.000 0.426 139 E N 1.129 121.305 120.200 -0.040 0.000 2.442 139 E HA 0.139 4.489 4.350 0.000 0.000 0.262 139 E C -1.381 175.199 176.600 -0.034 0.000 1.004 139 E CA -0.867 55.514 56.400 -0.031 0.000 0.928 139 E CB 0.606 30.290 29.700 -0.027 0.000 0.937 139 E HN 0.164 nan 8.360 nan 0.000 0.446 140 P HA -0.212 nan 4.420 nan 0.000 0.220 140 P C 0.515 177.796 177.300 -0.031 0.000 1.144 140 P CA 1.313 64.393 63.100 -0.033 0.000 0.800 140 P CB 0.246 31.926 31.700 -0.034 0.000 0.772 141 N N -0.029 118.654 118.700 -0.027 0.000 2.395 141 N HA -0.045 4.695 4.740 0.000 0.000 0.175 141 N C 1.547 177.041 175.510 -0.026 0.000 1.029 141 N CA 0.738 53.774 53.050 -0.023 0.000 0.897 141 N CB -1.038 37.438 38.487 -0.018 0.000 0.991 141 N HN 0.044 nan 8.380 nan 0.000 0.441 142 V N 2.912 122.807 119.914 -0.032 0.000 2.239 142 V HA -0.189 3.931 4.120 0.000 0.000 0.242 142 V C 2.779 178.846 176.094 -0.044 0.000 1.038 142 V CA 2.079 64.357 62.300 -0.038 0.000 1.002 142 V CB -0.821 30.975 31.823 -0.045 0.000 0.641 142 V HN 0.323 nan 8.190 nan 0.000 0.449 143 M N 1.015 120.583 119.600 -0.053 0.000 2.435 143 M HA -0.002 4.478 4.480 0.000 0.000 0.262 143 M C 1.913 178.187 176.300 -0.044 0.000 1.065 143 M CA 2.091 57.356 55.300 -0.058 0.000 1.076 143 M CB -0.757 31.804 32.600 -0.066 0.000 1.403 143 M HN 0.210 nan 8.290 nan 0.000 0.454 144 A N 0.231 123.029 122.820 -0.037 0.000 2.067 144 A HA -0.098 4.222 4.320 0.000 0.000 0.217 144 A C 2.125 179.693 177.584 -0.025 0.000 1.156 144 A CA 1.466 53.485 52.037 -0.031 0.000 0.683 144 A CB -0.420 18.562 19.000 -0.029 0.000 0.808 144 A HN 0.570 nan 8.150 nan 0.000 0.455 145 Q N 0.049 119.834 119.800 -0.026 0.000 2.163 145 Q HA 0.010 4.351 4.340 0.000 0.000 0.198 145 Q C 1.723 177.712 176.000 -0.019 0.000 0.954 145 Q CA 1.266 57.058 55.803 -0.020 0.000 0.851 145 Q CB -0.062 28.664 28.738 -0.019 0.000 0.928 145 Q HN 0.351 nan 8.270 nan 0.000 0.459 146 K N 0.181 120.564 120.400 -0.028 0.000 2.283 146 K HA 0.034 4.354 4.320 0.000 0.000 0.202 146 K C 1.750 178.335 176.600 -0.025 0.000 1.048 146 K CA 0.888 57.158 56.287 -0.029 0.000 0.948 146 K CB -0.352 32.121 32.500 -0.046 0.000 0.742 146 K HN 0.299 nan 8.250 nan 0.000 0.458 147 A N 1.403 124.208 122.820 -0.024 0.000 1.828 147 A HA -0.153 4.167 4.320 0.000 0.000 0.215 147 A C 2.334 179.917 177.584 -0.002 0.000 1.203 147 A CA 2.339 54.365 52.037 -0.017 0.000 0.614 147 A CB -1.073 17.915 19.000 -0.021 0.000 0.844 147 A HN 0.124 nan 8.150 nan 0.000 0.445 148 V N -1.333 118.580 119.914 -0.002 0.000 2.568 148 V HA -0.258 3.862 4.120 0.000 0.000 0.253 148 V C 2.094 178.197 176.094 0.015 0.000 1.072 148 V CA 2.651 64.955 62.300 0.007 0.000 1.084 148 V CB -1.040 30.785 31.823 0.002 0.000 0.676 148 V HN 0.707 nan 8.190 nan 0.000 0.469 149 E N 0.735 120.940 120.200 0.009 0.000 2.028 149 E HA -0.253 4.097 4.350 0.000 0.000 0.191 149 E C 2.122 178.741 176.600 0.032 0.000 0.988 149 E CA 1.459 57.867 56.400 0.014 0.000 0.799 149 E CB -0.035 29.667 29.700 0.003 0.000 0.755 149 E HN 0.518 nan 8.360 nan 0.000 0.447 150 K N -0.179 120.238 120.400 0.027 0.000 2.296 150 K HA 0.010 4.330 4.320 0.000 0.000 0.200 150 K C 1.788 178.491 176.600 0.172 0.000 1.048 150 K CA 0.407 56.733 56.287 0.065 0.000 0.966 150 K CB 0.076 32.524 32.500 -0.087 0.000 0.754 150 K HN 0.028 nan 8.250 nan 0.000 0.466 151 V N 0.983 120.958 119.914 0.101 0.000 2.358 151 V HA -0.230 3.890 4.120 0.000 0.000 0.246 151 V C 1.759 177.900 176.094 0.077 0.000 1.047 151 V CA 1.633 63.994 62.300 0.101 0.000 1.035 151 V CB -0.307 31.549 31.823 0.055 0.000 0.658 151 V HN 0.268 nan 8.190 nan 0.000 0.452 152 K N -0.066 120.366 120.400 0.054 0.000 2.362 152 K HA 0.006 4.326 4.320 0.000 0.000 0.200 152 K C 1.744 178.359 176.600 0.026 0.000 1.046 152 K CA 0.878 57.183 56.287 0.030 0.000 0.952 152 K CB -0.186 32.327 32.500 0.021 0.000 0.753 152 K HN 0.406 nan 8.250 nan 0.000 0.466 153 L N -0.424 120.838 121.223 0.065 0.000 2.610 153 L HA 0.026 4.366 4.340 0.000 0.000 0.232 153 L C 1.358 178.188 176.870 -0.066 0.000 1.149 153 L CA 0.547 55.413 54.840 0.045 0.000 0.872 153 L CB -0.113 42.047 42.059 0.167 0.000 0.992 153 L HN 0.461 nan 8.230 nan 0.000 0.447 154 G N -0.828 107.940 108.800 -0.053 0.000 2.259 154 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 154 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 154 G C 0.205 175.006 174.900 -0.165 0.000 1.001 154 G CA -0.615 44.394 45.100 -0.152 0.000 0.627 154 G HN 0.113 nan 8.290 nan 0.000 0.501 155 F N 2.839 122.761 119.950 -0.046 0.000 2.608 155 F HA 0.333 4.860 4.527 0.000 0.000 0.380 155 F C 1.593 177.388 175.800 -0.009 0.000 1.083 155 F CA 0.934 58.918 58.000 -0.027 0.000 1.266 155 F CB 0.831 39.816 39.000 -0.025 0.000 1.076 155 F HN 0.267 nan 8.300 nan 0.000 0.574 156 D N -0.802 119.698 120.400 0.167 0.000 2.441 156 D HA 0.066 4.706 4.640 0.000 0.000 0.210 156 D C 0.068 176.438 176.300 0.117 0.000 1.102 156 D CA 0.200 54.264 54.000 0.106 0.000 0.840 156 D CB 0.031 40.865 40.800 0.056 0.000 0.990 156 D HN 0.318 nan 8.370 nan 0.000 0.505 157 T N 0.950 115.604 114.554 0.166 0.000 2.879 157 T HA 0.548 4.898 4.350 0.000 0.000 0.290 157 T C -0.539 174.227 174.700 0.110 0.000 0.993 157 T CA -0.622 61.552 62.100 0.124 0.000 0.975 157 T CB 1.788 70.725 68.868 0.115 0.000 0.981 157 T HN -0.006 nan 8.240 nan 0.000 0.439 158 L N 2.801 124.059 121.223 0.058 0.000 2.341 158 L HA 0.588 4.928 4.340 0.000 0.000 0.278 158 L C 0.163 177.043 176.870 0.016 0.000 1.005 158 L CA -0.973 53.876 54.840 0.015 0.000 0.818 158 L CB 1.902 43.962 42.059 0.002 0.000 1.259 158 L HN 0.415 nan 8.230 nan 0.000 0.418 159 K N 4.595 125.000 120.400 0.008 0.000 2.266 159 K HA 0.462 4.783 4.320 0.000 0.000 0.274 159 K C -0.701 175.909 176.600 0.017 0.000 1.090 159 K CA -0.407 55.889 56.287 0.014 0.000 0.925 159 K CB 0.439 32.947 32.500 0.013 0.000 1.225 159 K HN 0.546 nan 8.250 nan 0.000 0.458 160 I N 5.156 125.731 120.570 0.009 0.000 2.379 160 I HA 0.100 4.270 4.170 0.000 0.000 0.290 160 I C 0.381 176.496 176.117 -0.004 0.000 1.063 160 I CA -0.486 60.816 61.300 0.004 0.000 1.351 160 I CB 0.711 38.712 38.000 0.002 0.000 1.410 160 I HN 0.290 nan 8.210 nan 0.000 0.505 161 K N 6.577 126.976 120.400 -0.001 0.000 2.249 161 K HA 0.501 4.821 4.320 0.000 0.000 0.280 161 K C -0.234 176.352 176.600 -0.023 0.000 1.033 161 K CA -0.211 56.066 56.287 -0.017 0.000 0.946 161 K CB 1.859 34.363 32.500 0.007 0.000 1.005 161 K HN 0.540 nan 8.250 nan 0.000 0.469 162 V N -2.252 117.633 119.914 -0.048 0.000 3.156 162 V HA 0.929 5.049 4.120 0.000 0.000 0.310 162 V C 0.318 176.389 176.094 -0.038 0.000 1.234 162 V CA -0.300 62.003 62.300 0.005 0.000 1.065 162 V CB 1.740 33.627 31.823 0.108 0.000 1.088 162 V HN 0.811 nan 8.190 nan 0.000 0.451 163 G N -0.250 108.606 108.800 0.093 0.000 2.244 163 G HA2 0.053 4.013 3.960 0.000 0.000 0.163 163 G HA3 0.053 4.013 3.960 0.000 0.000 0.163 163 G C 0.231 175.202 174.900 0.119 0.000 1.064 163 G CA 0.747 45.892 45.100 0.076 0.000 0.757 163 G HN 1.902 nan 8.290 nan 0.000 0.484 164 T N -2.844 111.800 114.554 0.151 0.000 2.969 164 T HA 0.592 4.942 4.350 0.000 0.000 0.250 164 T C 1.127 175.888 174.700 0.101 0.000 1.021 164 T CA 0.740 62.897 62.100 0.095 0.000 1.003 164 T CB 1.658 70.560 68.868 0.056 0.000 1.040 164 T HN 1.969 nan 8.240 nan 0.000 0.492 165 G N 1.565 110.448 108.800 0.137 0.000 2.169 165 G HA2 0.323 4.283 3.960 0.000 0.000 0.286 165 G HA3 0.323 4.283 3.960 0.000 0.000 0.286 165 G C 0.383 175.282 174.900 -0.001 0.000 1.742 165 G CA -0.373 44.764 45.100 0.062 0.000 0.904 165 G HN 0.554 nan 8.290 nan 0.000 0.735 166 I N -0.336 120.138 120.570 -0.160 0.000 2.367 166 I HA -0.237 3.933 4.170 0.000 0.000 0.256 166 I C 1.863 177.882 176.117 -0.163 0.000 1.132 166 I CA 2.031 63.143 61.300 -0.314 0.000 1.397 166 I CB -0.239 37.466 38.000 -0.493 0.000 1.074 166 I HN 0.543 nan 8.210 nan 0.000 0.435 167 E N 2.451 122.590 120.200 -0.101 0.000 2.005 167 E HA -0.167 4.183 4.350 0.000 0.000 0.198 167 E C 2.478 179.048 176.600 -0.050 0.000 1.010 167 E CA 1.873 58.231 56.400 -0.069 0.000 0.825 167 E CB -0.583 29.090 29.700 -0.045 0.000 0.769 167 E HN 0.622 nan 8.360 nan 0.000 0.456 168 A N 1.437 124.242 122.820 -0.024 0.000 1.877 168 A HA -0.237 4.083 4.320 0.000 0.000 0.216 168 A C 1.797 179.377 177.584 -0.006 0.000 1.186 168 A CA 1.881 53.911 52.037 -0.012 0.000 0.620 168 A CB -0.751 18.252 19.000 0.005 0.000 0.822 168 A HN 0.161 nan 8.150 nan 0.000 0.443 169 D N 0.285 120.702 120.400 0.029 0.000 2.126 169 D HA -0.201 4.439 4.640 0.000 0.000 0.190 169 D C 1.873 178.175 176.300 0.004 0.000 1.001 169 D CA 1.716 55.761 54.000 0.076 0.000 0.841 169 D CB -0.479 40.457 40.800 0.227 0.000 0.949 169 D HN 0.533 nan 8.370 nan 0.000 0.446 170 I N 1.297 121.831 120.570 -0.060 0.000 2.264 170 I HA -0.281 3.889 4.170 0.000 0.000 0.248 170 I C 2.575 178.604 176.117 -0.147 0.000 1.111 170 I CA 0.985 62.210 61.300 -0.124 0.000 1.382 170 I CB -0.251 37.664 38.000 -0.141 0.000 1.060 170 I HN -0.064 nan 8.210 nan 0.000 0.418 171 A N 1.056 123.819 122.820 -0.095 0.000 1.877 171 A HA -0.208 4.112 4.320 0.000 0.000 0.216 171 A C 2.409 179.941 177.584 -0.086 0.000 1.186 171 A CA 1.472 53.459 52.037 -0.085 0.000 0.620 171 A CB -0.546 18.424 19.000 -0.050 0.000 0.822 171 A HN 0.310 nan 8.150 nan 0.000 0.443 172 R N -0.597 119.866 120.500 -0.062 0.000 2.088 172 R HA -0.131 4.210 4.340 0.000 0.000 0.232 172 R C 2.093 178.347 176.300 -0.077 0.000 1.136 172 R CA 1.700 57.769 56.100 -0.053 0.000 0.926 172 R CB -1.030 29.254 30.300 -0.026 0.000 0.837 172 R HN 0.369 nan 8.270 nan 0.000 0.429 173 V N 1.950 121.808 119.914 -0.093 0.000 2.231 173 V HA -0.346 3.774 4.120 0.000 0.000 0.250 173 V C 2.298 178.280 176.094 -0.187 0.000 1.058 173 V CA 2.068 64.294 62.300 -0.123 0.000 1.022 173 V CB -0.590 31.149 31.823 -0.141 0.000 0.640 173 V HN 0.382 nan 8.190 nan 0.000 0.445 174 K N 0.179 120.380 120.400 -0.332 0.000 2.044 174 K HA -0.242 4.078 4.320 0.000 0.000 0.210 174 K C 2.313 178.868 176.600 -0.075 0.000 1.049 174 K CA 1.710 57.798 56.287 -0.331 0.000 0.927 174 K CB -0.556 31.729 32.500 -0.357 0.000 0.713 174 K HN 0.517 nan 8.250 nan 0.000 0.443 175 A N 1.517 124.293 122.820 -0.073 0.000 1.908 175 A HA -0.166 4.155 4.320 0.000 0.000 0.218 175 A C 2.148 179.711 177.584 -0.036 0.000 1.181 175 A CA 1.429 53.444 52.037 -0.036 0.000 0.627 175 A CB -0.596 18.382 19.000 -0.038 0.000 0.818 175 A HN 0.203 nan 8.150 nan 0.000 0.445 176 I N -1.203 119.337 120.570 -0.050 0.000 2.252 176 I HA -0.206 3.964 4.170 0.000 0.000 0.245 176 I C 2.649 178.727 176.117 -0.065 0.000 1.102 176 I CA 1.559 62.830 61.300 -0.049 0.000 1.385 176 I CB -0.304 37.669 38.000 -0.045 0.000 1.064 176 I HN 0.290 nan 8.210 nan 0.000 0.414 177 R N 1.832 122.288 120.500 -0.073 0.000 2.073 177 R HA -0.181 4.159 4.340 0.000 0.000 0.234 177 R C 1.887 178.058 176.300 -0.215 0.000 1.134 177 R CA 1.791 57.798 56.100 -0.155 0.000 0.952 177 R CB -0.484 29.781 30.300 -0.057 0.000 0.850 177 R HN 0.405 nan 8.270 nan 0.000 0.433 178 E N -0.711 119.433 120.200 -0.092 0.000 2.358 178 E HA 0.014 4.364 4.350 0.000 0.000 0.195 178 E C 1.542 178.117 176.600 -0.043 0.000 1.010 178 E CA 0.726 57.090 56.400 -0.060 0.000 0.856 178 E CB 0.071 29.784 29.700 0.021 0.000 0.795 178 E HN 0.470 nan 8.360 nan 0.000 0.504 179 A N 1.075 123.869 122.820 -0.044 0.000 2.123 179 A HA -0.012 4.308 4.320 0.000 0.000 0.214 179 A C 2.067 179.633 177.584 -0.030 0.000 1.152 179 A CA 0.876 52.896 52.037 -0.028 0.000 0.728 179 A CB 0.136 19.121 19.000 -0.025 0.000 0.814 179 A HN 0.212 nan 8.150 nan 0.000 0.464 180 V N -5.110 114.773 119.914 -0.052 0.000 3.382 180 V HA 0.579 4.699 4.120 0.000 0.000 0.296 180 V C 0.745 176.811 176.094 -0.047 0.000 1.529 180 V CA 0.206 62.484 62.300 -0.037 0.000 1.048 180 V CB -0.844 30.963 31.823 -0.028 0.000 0.878 180 V HN 1.608 nan 8.190 nan 0.000 0.442 181 G N 0.743 109.487 108.800 -0.093 0.000 2.846 181 G HA2 -0.237 3.723 3.960 0.000 0.000 0.660 181 G HA3 -0.237 3.723 3.960 0.000 0.000 0.660 181 G C -0.404 174.413 174.900 -0.137 0.000 1.464 181 G CA 0.077 45.132 45.100 -0.075 0.000 0.891 181 G HN 0.416 nan 8.290 nan 0.000 0.552 182 F N 0.448 120.415 119.950 0.028 0.000 2.816 182 F HA 0.136 4.663 4.527 0.000 0.000 0.302 182 F C 2.146 177.962 175.800 0.027 0.000 1.178 182 F CA 0.880 58.896 58.000 0.027 0.000 1.421 182 F CB 0.231 39.237 39.000 0.011 0.000 1.114 182 F HN 0.442 nan 8.300 nan 0.000 0.573 183 D N 0.138 120.624 120.400 0.144 0.000 2.162 183 D HA -0.032 4.608 4.640 0.000 0.000 0.203 183 D C 1.206 177.552 176.300 0.076 0.000 0.967 183 D CA 0.822 54.882 54.000 0.100 0.000 0.840 183 D CB 0.384 41.227 40.800 0.072 0.000 0.972 183 D HN 0.061 nan 8.370 nan 0.000 0.482 184 I N 1.533 122.136 120.570 0.056 0.000 2.638 184 I HA 0.064 4.234 4.170 0.000 0.000 0.286 184 I C 0.812 176.963 176.117 0.057 0.000 1.088 184 I CA -0.297 61.033 61.300 0.050 0.000 1.397 184 I CB 0.627 38.648 38.000 0.034 0.000 1.414 184 I HN -0.269 nan 8.210 nan 0.000 0.566 185 K N 5.721 126.158 120.400 0.063 0.000 2.258 185 K HA 0.531 4.851 4.320 0.000 0.000 0.284 185 K C -1.171 175.463 176.600 0.057 0.000 1.051 185 K CA -0.433 55.893 56.287 0.066 0.000 0.923 185 K CB 0.751 33.291 32.500 0.066 0.000 1.046 185 K HN 0.443 nan 8.250 nan 0.000 0.474 186 L N 5.705 126.962 121.223 0.056 0.000 2.356 186 L HA 0.517 4.857 4.340 0.000 0.000 0.277 186 L C -0.398 176.503 176.870 0.051 0.000 0.996 186 L CA -0.873 53.994 54.840 0.046 0.000 0.822 186 L CB 1.667 43.748 42.059 0.037 0.000 1.256 186 L HN 0.632 nan 8.230 nan 0.000 0.413 187 R N 3.932 124.456 120.500 0.040 0.000 2.513 187 R HA 0.739 5.079 4.340 0.000 0.000 0.301 187 R C -1.518 174.796 176.300 0.023 0.000 0.968 187 R CA -0.827 55.294 56.100 0.035 0.000 0.872 187 R CB 1.553 31.871 30.300 0.030 0.000 1.177 187 R HN 0.470 nan 8.270 nan 0.000 0.444 188 L N 1.852 123.089 121.223 0.024 0.000 2.379 188 L HA 0.425 4.765 4.340 0.000 0.000 0.269 188 L C -0.292 176.546 176.870 -0.053 0.000 1.084 188 L CA -0.646 54.196 54.840 0.003 0.000 0.802 188 L CB 1.251 43.338 42.059 0.048 0.000 1.175 188 L HN 0.709 nan 8.230 nan 0.000 0.448 189 D N 0.693 121.033 120.400 -0.099 0.000 2.479 189 D HA 0.355 4.995 4.640 0.000 0.000 0.246 189 D C 0.074 176.225 176.300 -0.248 0.000 1.336 189 D CA -0.380 53.529 54.000 -0.150 0.000 0.967 189 D CB 2.057 42.802 40.800 -0.092 0.000 1.275 189 D HN 0.540 nan 8.370 nan 0.000 0.577 190 A N 3.409 125.969 122.820 -0.434 0.000 2.178 190 A HA 0.109 4.429 4.320 0.000 0.000 0.211 190 A C 0.948 178.282 177.584 -0.416 0.000 1.157 190 A CA 0.293 51.947 52.037 -0.638 0.000 0.780 190 A CB -0.575 17.583 19.000 -1.404 0.000 0.828 190 A HN 0.828 nan 8.150 nan 0.000 0.476 191 N N -0.415 118.111 118.700 -0.289 0.000 2.727 191 N HA -0.273 4.467 4.740 0.000 0.000 0.249 191 N C -0.495 174.900 175.510 -0.192 0.000 1.048 191 N CA 0.538 53.463 53.050 -0.208 0.000 0.714 191 N CB -1.068 37.304 38.487 -0.192 0.000 0.959 191 N HN 0.703 nan 8.380 nan 0.000 0.544 192 Q N -4.780 114.898 119.800 -0.204 0.000 2.493 192 Q HA -0.283 4.057 4.340 0.000 0.000 0.260 192 Q C 0.986 176.916 176.000 -0.116 0.000 0.905 192 Q CA 0.813 56.536 55.803 -0.134 0.000 1.140 192 Q CB -1.670 27.020 28.738 -0.081 0.000 1.435 192 Q HN 0.659 nan 8.270 nan 0.000 0.581 193 A N -0.634 122.060 122.820 -0.209 0.000 2.021 193 A HA 0.017 4.337 4.320 0.000 0.000 0.216 193 A C 0.383 178.053 177.584 0.143 0.000 1.163 193 A CA 0.590 52.577 52.037 -0.084 0.000 0.676 193 A CB 0.112 19.035 19.000 -0.129 0.000 0.818 193 A HN 0.401 nan 8.150 nan 0.000 0.453 194 W N 0.334 121.635 121.300 0.001 0.000 2.415 194 W HA 0.513 5.173 4.660 0.000 0.000 0.355 194 W C 0.560 177.085 176.519 0.011 0.000 1.161 194 W CA -0.650 56.699 57.345 0.007 0.000 1.315 194 W CB -0.195 29.273 29.460 0.014 0.000 1.261 194 W HN 0.148 nan 8.180 nan 0.000 0.636 195 T N -1.664 113.046 114.554 0.259 0.000 2.899 195 T HA 0.250 4.600 4.350 0.000 0.000 0.284 195 T C -1.801 172.998 174.700 0.166 0.000 1.004 195 T CA -1.517 60.667 62.100 0.140 0.000 1.043 195 T CB 1.889 70.800 68.868 0.071 0.000 1.013 195 T HN -0.011 nan 8.240 nan 0.000 0.518 196 P HA -0.092 nan 4.420 nan 0.000 0.215 196 P C 1.406 178.863 177.300 0.262 0.000 1.157 196 P CA 1.391 64.609 63.100 0.197 0.000 0.874 196 P CB 0.080 31.818 31.700 0.063 0.000 0.790 197 K N -1.002 119.482 120.400 0.139 0.000 2.155 197 K HA -0.108 4.212 4.320 0.000 0.000 0.203 197 K C 1.607 178.256 176.600 0.082 0.000 1.052 197 K CA 1.169 57.553 56.287 0.162 0.000 0.948 197 K CB -0.496 32.040 32.500 0.060 0.000 0.728 197 K HN 0.117 nan 8.250 nan 0.000 0.448 198 D N 0.881 121.304 120.400 0.039 0.000 2.144 198 D HA -0.083 4.558 4.640 0.000 0.000 0.200 198 D C 1.802 178.008 176.300 -0.156 0.000 0.978 198 D CA 0.984 54.933 54.000 -0.084 0.000 0.833 198 D CB -0.053 40.690 40.800 -0.095 0.000 0.961 198 D HN 0.156 nan 8.370 nan 0.000 0.470 199 A N 0.472 123.345 122.820 0.089 0.000 1.858 199 A HA -0.160 4.160 4.320 0.000 0.000 0.216 199 A C 2.508 180.146 177.584 0.091 0.000 1.190 199 A CA 1.516 53.707 52.037 0.256 0.000 0.617 199 A CB -0.874 18.385 19.000 0.433 0.000 0.827 199 A HN 0.145 nan 8.150 nan 0.000 0.443 200 V N 0.243 120.216 119.914 0.098 0.000 2.392 200 V HA -0.282 3.838 4.120 0.000 0.000 0.249 200 V C 2.515 178.603 176.094 -0.010 0.000 1.059 200 V CA 2.446 64.770 62.300 0.042 0.000 1.051 200 V CB -0.733 31.114 31.823 0.040 0.000 0.658 200 V HN 0.664 nan 8.190 nan 0.000 0.455 201 K N 0.246 120.619 120.400 -0.044 0.000 2.002 201 K HA -0.166 4.154 4.320 0.000 0.000 0.209 201 K C 2.277 178.796 176.600 -0.135 0.000 1.048 201 K CA 1.574 57.812 56.287 -0.082 0.000 0.930 201 K CB -0.407 32.032 32.500 -0.102 0.000 0.714 201 K HN 0.407 nan 8.250 nan 0.000 0.438 202 A N 1.356 124.015 122.820 -0.269 0.000 1.883 202 A HA -0.168 4.152 4.320 0.000 0.000 0.217 202 A C 2.121 179.619 177.584 -0.143 0.000 1.186 202 A CA 1.721 53.553 52.037 -0.342 0.000 0.624 202 A CB -0.733 17.756 19.000 -0.852 0.000 0.822 202 A HN 0.373 nan 8.150 nan 0.000 0.444 203 I N -0.433 120.105 120.570 -0.054 0.000 2.208 203 I HA -0.357 3.813 4.170 0.000 0.000 0.245 203 I C 2.766 178.908 176.117 0.042 0.000 1.097 203 I CA 1.811 63.142 61.300 0.052 0.000 1.363 203 I CB -0.517 37.538 38.000 0.091 0.000 1.051 203 I HN 0.474 nan 8.210 nan 0.000 0.413 204 Q N 0.545 120.355 119.800 0.015 0.000 2.172 204 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 204 Q C 2.035 178.060 176.000 0.042 0.000 0.964 204 Q CA 1.274 57.093 55.803 0.026 0.000 0.855 204 Q CB -0.203 28.540 28.738 0.008 0.000 0.918 204 Q HN 0.542 nan 8.270 nan 0.000 0.444 205 A N 0.242 123.071 122.820 0.016 0.000 2.265 205 A HA 0.101 4.422 4.320 0.000 0.000 0.213 205 A C 1.171 178.806 177.584 0.086 0.000 1.255 205 A CA 0.495 52.551 52.037 0.030 0.000 0.862 205 A CB -0.115 18.863 19.000 -0.035 0.000 0.852 205 A HN 0.292 nan 8.150 nan 0.000 0.484 206 L N -2.719 118.587 121.223 0.138 0.000 3.520 206 L HA 0.195 4.535 4.340 0.000 0.000 0.323 206 L C 2.150 179.210 176.870 0.317 0.000 1.246 206 L CA 0.463 55.458 54.840 0.258 0.000 1.085 206 L CB 0.007 42.130 42.059 0.105 0.000 1.477 206 L HN 0.286 nan 8.230 nan 0.000 0.624 207 A N 0.517 123.454 122.820 0.196 0.000 1.892 207 A HA -0.246 4.074 4.320 0.000 0.000 0.218 207 A C 1.588 179.241 177.584 0.114 0.000 1.188 207 A CA 2.334 54.447 52.037 0.128 0.000 0.631 207 A CB -0.337 18.707 19.000 0.073 0.000 0.822 207 A HN 0.351 nan 8.150 nan 0.000 0.447 208 D N -1.962 118.484 120.400 0.076 0.000 2.378 208 D HA -0.002 4.638 4.640 0.000 0.000 0.227 208 D C 0.332 176.564 176.300 -0.113 0.000 1.012 208 D CA 0.634 54.586 54.000 -0.079 0.000 0.905 208 D CB -0.244 40.440 40.800 -0.194 0.000 0.895 208 D HN 0.666 nan 8.370 nan 0.000 0.532 209 Y N 0.461 120.882 120.300 0.200 0.000 2.532 209 Y HA 0.115 4.665 4.550 0.000 0.000 0.283 209 Y C 0.538 176.590 175.900 0.255 0.000 1.181 209 Y CA -0.367 57.881 58.100 0.247 0.000 1.256 209 Y CB -0.180 38.338 38.460 0.097 0.000 1.112 209 Y HN -0.114 nan 8.280 nan 0.000 0.521 210 Q N 1.664 121.659 119.800 0.325 0.000 2.420 210 Q HA -0.207 4.133 4.340 0.000 0.000 0.367 210 Q C -1.090 175.028 176.000 0.198 0.000 1.369 210 Q CA -0.082 55.870 55.803 0.248 0.000 1.080 210 Q CB -0.802 28.139 28.738 0.339 0.000 1.223 210 Q HN 0.295 nan 8.270 nan 0.000 0.315 211 I N 2.321 122.988 120.570 0.161 0.000 2.440 211 I HA 0.068 4.238 4.170 0.000 0.000 0.294 211 I C 1.486 177.661 176.117 0.096 0.000 0.995 211 I CA 0.240 61.615 61.300 0.125 0.000 1.306 211 I CB 1.418 39.492 38.000 0.123 0.000 1.407 211 I HN 0.657 nan 8.210 nan 0.000 0.501 212 E N 5.590 125.838 120.200 0.080 0.000 2.024 212 E HA -0.037 4.313 4.350 0.000 0.000 0.190 212 E C -0.447 176.186 176.600 0.055 0.000 0.974 212 E CA 0.947 57.386 56.400 0.064 0.000 0.810 212 E CB 0.468 30.203 29.700 0.057 0.000 0.775 212 E HN 0.538 nan 8.360 nan 0.000 0.453 213 L N -2.393 118.860 121.223 0.051 0.000 2.568 213 L HA 0.584 4.924 4.340 0.000 0.000 0.257 213 L C -1.276 175.619 176.870 0.041 0.000 1.024 213 L CA -1.177 53.689 54.840 0.043 0.000 0.854 213 L CB 1.979 44.056 42.059 0.029 0.000 1.460 213 L HN -0.263 nan 8.230 nan 0.000 0.409 214 V N 0.382 120.318 119.914 0.036 0.000 2.483 214 V HA 0.507 4.627 4.120 0.000 0.000 0.297 214 V C -0.328 175.754 176.094 -0.019 0.000 1.027 214 V CA -0.340 61.972 62.300 0.020 0.000 0.855 214 V CB 1.334 33.202 31.823 0.075 0.000 0.995 214 V HN 0.864 nan 8.190 nan 0.000 0.424 215 E N 2.469 122.632 120.200 -0.061 0.000 2.301 215 E HA 0.318 4.668 4.350 0.000 0.000 0.275 215 E C 0.014 176.545 176.600 -0.114 0.000 1.030 215 E CA -0.680 55.678 56.400 -0.070 0.000 0.852 215 E CB 0.803 30.462 29.700 -0.068 0.000 1.060 215 E HN 0.650 nan 8.360 nan 0.000 0.401 216 Q N 3.545 123.299 119.800 -0.076 0.000 2.386 216 Q HA -0.178 4.162 4.340 0.000 0.000 0.371 216 Q C -1.896 174.018 176.000 -0.144 0.000 1.309 216 Q CA 0.515 56.270 55.803 -0.080 0.000 1.175 216 Q CB -0.080 28.615 28.738 -0.071 0.000 1.352 216 Q HN 0.395 nan 8.270 nan 0.000 0.326 217 P HA -0.096 nan 4.420 nan 0.000 0.221 217 P C 0.386 177.648 177.300 -0.063 0.000 1.150 217 P CA 1.464 64.465 63.100 -0.166 0.000 0.800 217 P CB 0.117 31.844 31.700 0.045 0.000 0.787 218 V N -4.620 115.290 119.914 -0.007 0.000 3.158 218 V HA 0.547 4.667 4.120 0.000 0.000 0.315 218 V C 0.024 176.115 176.094 -0.006 0.000 1.148 218 V CA -1.633 60.683 62.300 0.027 0.000 1.042 218 V CB 1.495 33.358 31.823 0.068 0.000 1.101 218 V HN -0.328 nan 8.190 nan 0.000 0.448 219 K N 1.432 121.833 120.400 0.002 0.000 2.494 219 K HA 0.031 4.351 4.320 0.000 0.000 0.273 219 K C 1.540 178.132 176.600 -0.014 0.000 0.970 219 K CA 0.715 56.995 56.287 -0.012 0.000 0.963 219 K CB 0.383 32.878 32.500 -0.008 0.000 0.913 219 K HN 0.925 nan 8.250 nan 0.000 0.502 220 R N 1.553 122.040 120.500 -0.023 0.000 2.148 220 R HA -0.039 4.301 4.340 0.000 0.000 0.227 220 R C 1.106 177.380 176.300 -0.042 0.000 1.103 220 R CA 0.776 56.860 56.100 -0.026 0.000 0.983 220 R CB 0.034 30.316 30.300 -0.030 0.000 0.874 220 R HN 0.279 nan 8.270 nan 0.000 0.451 221 R N 0.951 121.422 120.500 -0.048 0.000 2.297 221 R HA 0.022 4.362 4.340 0.000 0.000 0.197 221 R C -0.063 176.219 176.300 -0.031 0.000 0.943 221 R CA 0.410 56.479 56.100 -0.052 0.000 1.038 221 R CB -0.284 29.981 30.300 -0.058 0.000 0.957 221 R HN 0.245 nan 8.270 nan 0.000 0.484 222 D N 1.184 121.574 120.400 -0.017 0.000 2.631 222 D HA 0.075 4.715 4.640 0.000 0.000 0.227 222 D C 1.161 177.466 176.300 0.008 0.000 1.146 222 D CA -0.039 53.958 54.000 -0.005 0.000 1.009 222 D CB -0.063 40.739 40.800 0.002 0.000 1.057 222 D HN 0.002 nan 8.370 nan 0.000 0.509 223 L N 1.001 122.226 121.223 0.003 0.000 2.141 223 L HA -0.089 4.251 4.340 0.000 0.000 0.209 223 L C 2.018 178.906 176.870 0.030 0.000 1.094 223 L CA 0.891 55.739 54.840 0.013 0.000 0.763 223 L CB -0.138 41.924 42.059 0.004 0.000 0.908 223 L HN 0.327 nan 8.230 nan 0.000 0.437 224 E N 0.248 120.464 120.200 0.026 0.000 2.047 224 E HA -0.145 4.206 4.350 0.000 0.000 0.191 224 E C 2.275 178.920 176.600 0.075 0.000 0.987 224 E CA 1.057 57.481 56.400 0.040 0.000 0.799 224 E CB -0.303 29.407 29.700 0.016 0.000 0.752 224 E HN 0.523 nan 8.360 nan 0.000 0.449 225 G N 1.371 110.204 108.800 0.055 0.000 2.422 225 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 225 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 225 G C 1.538 176.536 174.900 0.164 0.000 1.146 225 G CA 0.395 45.548 45.100 0.089 0.000 0.769 225 G HN 0.089 nan 8.290 nan 0.000 0.547 226 L N 0.789 122.074 121.223 0.104 0.000 2.017 226 L HA 0.087 4.428 4.340 0.000 0.000 0.208 226 L C 2.676 179.604 176.870 0.097 0.000 1.073 226 L CA 2.317 57.212 54.840 0.092 0.000 0.745 226 L CB -0.605 41.486 42.059 0.053 0.000 0.894 226 L HN 0.259 nan 8.230 nan 0.000 0.432 227 K N -1.951 118.504 120.400 0.091 0.000 2.097 227 K HA -0.278 4.042 4.320 0.000 0.000 0.206 227 K C 2.272 178.932 176.600 0.100 0.000 1.049 227 K CA 1.703 58.037 56.287 0.077 0.000 0.933 227 K CB -0.444 32.096 32.500 0.067 0.000 0.717 227 K HN 0.378 nan 8.250 nan 0.000 0.442 228 Y N 1.191 121.503 120.300 0.021 0.000 2.053 228 Y HA -0.298 4.252 4.550 0.000 0.000 0.277 228 Y C 1.899 177.818 175.900 0.031 0.000 1.159 228 Y CA 1.895 60.009 58.100 0.024 0.000 1.125 228 Y CB -0.579 37.896 38.460 0.024 0.000 0.969 228 Y HN -0.152 nan 8.280 nan 0.000 0.492 229 V N -0.249 119.711 119.914 0.076 0.000 2.287 229 V HA -0.381 3.740 4.120 0.000 0.000 0.248 229 V C 2.302 178.365 176.094 -0.051 0.000 1.053 229 V CA 2.527 64.824 62.300 -0.005 0.000 1.027 229 V CB -1.280 30.614 31.823 0.119 0.000 0.646 229 V HN 0.532 nan 8.190 nan 0.000 0.447 230 T N 0.478 115.027 114.554 -0.009 0.000 2.746 230 T HA -0.162 4.188 4.350 0.000 0.000 0.267 230 T C 1.879 176.553 174.700 -0.043 0.000 1.039 230 T CA 1.917 64.010 62.100 -0.012 0.000 1.142 230 T CB -0.325 68.549 68.868 0.009 0.000 0.866 230 T HN 0.725 nan 8.240 nan 0.000 0.444 231 S N 0.397 116.054 115.700 -0.071 0.000 2.593 231 S HA 0.115 4.585 4.470 0.000 0.000 0.217 231 S C 1.704 176.220 174.600 -0.140 0.000 0.966 231 S CA -0.045 58.106 58.200 -0.081 0.000 0.914 231 S CB -0.031 63.137 63.200 -0.054 0.000 0.776 231 S HN 0.259 nan 8.310 nan 0.000 0.523 232 Q N 0.899 120.571 119.800 -0.215 0.000 2.392 232 Q HA 0.289 4.629 4.340 0.000 0.000 0.219 232 Q C 0.789 176.712 176.000 -0.130 0.000 0.895 232 Q CA 0.479 56.133 55.803 -0.248 0.000 0.929 232 Q CB 1.041 29.493 28.738 -0.478 0.000 1.077 232 Q HN 0.689 nan 8.270 nan 0.000 0.532 233 V N -1.908 117.955 119.914 -0.083 0.000 3.001 233 V HA 0.482 4.602 4.120 0.000 0.000 0.314 233 V C 0.591 176.674 176.094 -0.018 0.000 1.099 233 V CA -0.944 61.335 62.300 -0.036 0.000 0.989 233 V CB 1.976 33.794 31.823 -0.009 0.000 1.040 233 V HN -0.039 nan 8.190 nan 0.000 0.434 234 N N 0.585 119.283 118.700 -0.004 0.000 2.467 234 N HA -0.003 4.737 4.740 0.000 0.000 0.184 234 N C 0.562 176.080 175.510 0.015 0.000 1.106 234 N CA 0.384 53.436 53.050 0.003 0.000 0.892 234 N CB 0.184 38.674 38.487 0.005 0.000 0.969 234 N HN 0.861 nan 8.380 nan 0.000 0.454 235 T N 1.105 115.673 114.554 0.023 0.000 2.916 235 T HA 0.047 4.397 4.350 0.000 0.000 0.303 235 T C -0.008 174.710 174.700 0.031 0.000 1.025 235 T CA 0.246 62.369 62.100 0.037 0.000 1.142 235 T CB 0.867 69.768 68.868 0.055 0.000 0.947 235 T HN 0.040 nan 8.240 nan 0.000 0.544 236 T N 5.177 119.751 114.554 0.033 0.000 2.888 236 T HA 0.207 4.557 4.350 0.000 0.000 0.301 236 T C 0.256 174.973 174.700 0.028 0.000 1.001 236 T CA -0.274 61.842 62.100 0.026 0.000 1.147 236 T CB 0.006 68.889 68.868 0.026 0.000 0.931 236 T HN 0.262 nan 8.240 nan 0.000 0.541 237 I N 3.771 124.354 120.570 0.023 0.000 2.404 237 I HA 0.433 4.603 4.170 0.000 0.000 0.293 237 I C 0.012 176.137 176.117 0.014 0.000 0.992 237 I CA -0.799 60.515 61.300 0.023 0.000 1.149 237 I CB 1.594 39.610 38.000 0.027 0.000 1.315 237 I HN 0.636 nan 8.210 nan 0.000 0.446 238 M N 5.076 124.681 119.600 0.007 0.000 2.383 238 M HA 0.712 5.192 4.480 0.000 0.000 0.325 238 M C -0.838 175.461 176.300 -0.001 0.000 1.092 238 M CA -0.551 54.750 55.300 0.003 0.000 0.961 238 M CB 2.078 34.676 32.600 -0.002 0.000 1.672 238 M HN 0.690 nan 8.290 nan 0.000 0.438 239 A N 2.842 125.666 122.820 0.007 0.000 2.310 239 A HA 0.485 4.805 4.320 0.000 0.000 0.299 239 A C -0.495 177.098 177.584 0.015 0.000 1.147 239 A CA -0.369 51.676 52.037 0.013 0.000 0.818 239 A CB 0.865 19.879 19.000 0.024 0.000 1.096 239 A HN 0.960 nan 8.150 nan 0.000 0.495 240 D N 0.200 120.613 120.400 0.022 0.000 3.000 240 D HA 0.026 4.666 4.640 0.000 0.000 0.190 240 D C 1.223 177.579 176.300 0.093 0.000 1.503 240 D CA 0.438 54.454 54.000 0.027 0.000 1.496 240 D CB -0.249 40.545 40.800 -0.011 0.000 1.163 240 D HN 0.430 nan 8.370 nan 0.000 0.231 241 E N 0.216 120.478 120.200 0.103 0.000 2.265 241 E HA 0.030 4.380 4.350 0.000 0.000 0.196 241 E C 1.759 178.499 176.600 0.234 0.000 0.996 241 E CA 0.701 57.248 56.400 0.246 0.000 0.832 241 E CB -0.044 29.747 29.700 0.151 0.000 0.756 241 E HN 0.027 nan 8.360 nan 0.000 0.491 242 S N -0.608 115.159 115.700 0.113 0.000 2.561 242 S HA 0.004 4.474 4.470 0.000 0.000 0.225 242 S C 0.279 174.931 174.600 0.087 0.000 0.977 242 S CA 0.115 58.348 58.200 0.055 0.000 0.926 242 S CB -0.014 63.203 63.200 0.027 0.000 0.769 242 S HN 0.332 nan 8.310 nan 0.000 0.533 243 C N 1.098 120.510 119.300 0.186 0.000 2.547 243 C HA 0.568 5.028 4.460 0.000 0.000 0.327 243 C C 0.535 175.740 174.990 0.359 0.000 1.076 243 C CA -0.884 58.251 59.018 0.196 0.000 1.390 243 C CB -1.253 26.549 27.740 0.104 0.000 1.918 243 C HN 0.380 nan 8.230 nan 0.000 0.438 244 F N 2.391 122.361 119.950 0.034 0.000 2.243 244 F HA 0.220 4.747 4.527 0.000 0.000 0.287 244 F C 1.405 177.239 175.800 0.057 0.000 1.067 244 F CA 0.989 59.027 58.000 0.064 0.000 1.304 244 F CB -0.172 38.895 39.000 0.112 0.000 1.087 244 F HN 0.653 nan 8.300 nan 0.000 0.513 245 D N -1.528 119.028 120.400 0.259 0.000 2.689 245 D HA 0.472 5.112 4.640 0.000 0.000 0.255 245 D C 1.103 177.451 176.300 0.081 0.000 1.113 245 D CA -0.107 53.979 54.000 0.143 0.000 1.115 245 D CB 0.136 41.027 40.800 0.152 0.000 1.334 245 D HN 0.004 nan 8.370 nan 0.000 0.621 246 A N -0.681 122.167 122.820 0.045 0.000 1.902 246 A HA -0.230 4.091 4.320 0.000 0.000 0.217 246 A C 2.029 179.627 177.584 0.025 0.000 1.181 246 A CA 1.856 53.905 52.037 0.019 0.000 0.623 246 A CB -1.044 17.953 19.000 -0.005 0.000 0.818 246 A HN 0.604 nan 8.150 nan 0.000 0.443 247 Q N -0.387 119.433 119.800 0.034 0.000 2.061 247 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 247 Q C 1.556 177.571 176.000 0.025 0.000 0.984 247 Q CA 1.542 57.361 55.803 0.027 0.000 0.846 247 Q CB -0.277 28.480 28.738 0.030 0.000 0.902 247 Q HN 0.609 nan 8.270 nan 0.000 0.421 248 D N 0.363 120.787 120.400 0.039 0.000 2.144 248 D HA -0.136 4.504 4.640 0.000 0.000 0.199 248 D C 1.775 178.093 176.300 0.030 0.000 0.984 248 D CA 1.296 55.315 54.000 0.032 0.000 0.834 248 D CB -0.158 40.678 40.800 0.059 0.000 0.955 248 D HN 0.267 nan 8.370 nan 0.000 0.465 249 A N 1.270 124.110 122.820 0.035 0.000 1.933 249 A HA -0.134 4.186 4.320 0.000 0.000 0.218 249 A C 2.128 179.719 177.584 0.013 0.000 1.175 249 A CA 0.726 52.777 52.037 0.023 0.000 0.628 249 A CB -0.584 18.427 19.000 0.018 0.000 0.814 249 A HN 0.187 nan 8.150 nan 0.000 0.444 250 L N 0.183 121.413 121.223 0.011 0.000 2.017 250 L HA -0.177 4.163 4.340 0.000 0.000 0.208 250 L C 2.305 179.179 176.870 0.006 0.000 1.073 250 L CA 2.682 57.526 54.840 0.006 0.000 0.745 250 L CB -1.203 40.860 42.059 0.006 0.000 0.894 250 L HN 0.692 nan 8.230 nan 0.000 0.432 251 E N -0.501 119.703 120.200 0.007 0.000 2.077 251 E HA -0.235 4.116 4.350 0.000 0.000 0.193 251 E C 2.400 179.004 176.600 0.006 0.000 0.989 251 E CA 1.165 57.567 56.400 0.004 0.000 0.800 251 E CB -0.052 29.648 29.700 0.000 0.000 0.746 251 E HN 0.542 nan 8.360 nan 0.000 0.452 252 L N 0.566 121.795 121.223 0.009 0.000 2.093 252 L HA -0.154 4.187 4.340 0.000 0.000 0.208 252 L C 2.714 179.590 176.870 0.010 0.000 1.085 252 L CA 1.135 55.982 54.840 0.011 0.000 0.755 252 L CB -0.532 41.536 42.059 0.016 0.000 0.904 252 L HN 0.237 nan 8.230 nan 0.000 0.435 253 V N -2.893 117.026 119.914 0.007 0.000 2.453 253 V HA -0.192 3.929 4.120 0.000 0.000 0.247 253 V C 2.267 178.364 176.094 0.005 0.000 1.048 253 V CA 1.296 63.599 62.300 0.005 0.000 1.049 253 V CB -0.707 31.118 31.823 0.002 0.000 0.672 253 V HN 0.381 nan 8.190 nan 0.000 0.457 254 K N 0.767 121.170 120.400 0.005 0.000 2.148 254 K HA -0.058 4.262 4.320 0.000 0.000 0.204 254 K C 2.093 178.697 176.600 0.006 0.000 1.050 254 K CA 1.578 57.868 56.287 0.005 0.000 0.942 254 K CB -0.211 32.291 32.500 0.004 0.000 0.724 254 K HN 0.482 nan 8.250 nan 0.000 0.446 255 K N -0.220 120.185 120.400 0.008 0.000 2.393 255 K HA 0.051 4.371 4.320 0.000 0.000 0.193 255 K C 0.644 177.252 176.600 0.013 0.000 1.026 255 K CA 0.403 56.697 56.287 0.011 0.000 1.064 255 K CB 0.629 33.136 32.500 0.012 0.000 0.833 255 K HN 0.286 nan 8.250 nan 0.000 0.521 256 G N 2.109 110.915 108.800 0.011 0.000 2.305 256 G HA2 -0.289 3.671 3.960 0.000 0.000 0.287 256 G HA3 -0.289 3.671 3.960 0.000 0.000 0.287 256 G C 0.666 175.575 174.900 0.015 0.000 1.036 256 G CA 0.816 45.922 45.100 0.011 0.000 0.887 256 G HN 0.282 nan 8.290 nan 0.000 0.505 257 T N -1.464 113.100 114.554 0.017 0.000 2.708 257 T HA 0.181 4.531 4.350 0.000 0.000 0.266 257 T C 1.521 176.234 174.700 0.022 0.000 1.037 257 T CA 1.799 63.913 62.100 0.022 0.000 1.146 257 T CB -0.121 68.761 68.868 0.022 0.000 0.865 257 T HN 1.560 nan 8.240 nan 0.000 0.435 258 V N -1.451 118.473 119.914 0.017 0.000 3.158 258 V HA 0.553 4.673 4.120 0.000 0.000 0.311 258 V C -0.363 175.737 176.094 0.011 0.000 1.181 258 V CA -0.954 61.355 62.300 0.015 0.000 1.054 258 V CB 2.088 33.921 31.823 0.016 0.000 1.085 258 V HN -0.100 nan 8.190 nan 0.000 0.446 259 D N -0.038 120.368 120.400 0.010 0.000 2.301 259 D HA 0.250 4.890 4.640 0.000 0.000 0.206 259 D C 0.263 176.567 176.300 0.007 0.000 0.979 259 D CA 1.150 55.155 54.000 0.008 0.000 0.874 259 D CB 1.429 42.235 40.800 0.010 0.000 0.968 259 D HN 0.384 nan 8.370 nan 0.000 0.510 260 V N 1.062 120.980 119.914 0.007 0.000 3.012 260 V HA 0.394 4.514 4.120 0.000 0.000 0.307 260 V C -0.678 175.419 176.094 0.005 0.000 1.166 260 V CA -0.810 61.493 62.300 0.005 0.000 0.974 260 V CB 3.234 35.060 31.823 0.005 0.000 1.040 260 V HN -0.121 nan 8.190 nan 0.000 0.428 261 I N 2.820 123.392 120.570 0.002 0.000 2.569 261 I HA 0.430 4.600 4.170 0.000 0.000 0.296 261 I C -0.459 175.657 176.117 -0.002 0.000 1.028 261 I CA -0.598 60.705 61.300 0.005 0.000 1.082 261 I CB 2.072 40.077 38.000 0.008 0.000 1.264 261 I HN 0.604 nan 8.210 nan 0.000 0.429 262 N N 6.235 124.933 118.700 -0.002 0.000 2.419 262 N HA 0.350 5.090 4.740 0.000 0.000 0.264 262 N C -1.244 174.255 175.510 -0.019 0.000 1.031 262 N CA -0.276 52.766 53.050 -0.014 0.000 0.951 262 N CB 1.027 39.502 38.487 -0.019 0.000 1.101 262 N HN 0.328 nan 8.380 nan 0.000 0.488 263 I N 2.958 123.511 120.570 -0.028 0.000 2.377 263 I HA 0.340 4.510 4.170 0.000 0.000 0.293 263 I C 0.222 176.306 176.117 -0.055 0.000 0.987 263 I CA -0.254 61.024 61.300 -0.037 0.000 1.185 263 I CB 1.299 39.278 38.000 -0.034 0.000 1.341 263 I HN 0.297 nan 8.210 nan 0.000 0.455 264 K N 6.012 126.367 120.400 -0.075 0.000 2.507 264 K HA 0.439 4.759 4.320 0.000 0.000 0.252 264 K C 0.480 177.027 176.600 -0.089 0.000 0.943 264 K CA -0.611 55.622 56.287 -0.090 0.000 0.808 264 K CB 2.125 34.552 32.500 -0.122 0.000 1.142 264 K HN 0.470 nan 8.250 nan 0.000 0.426 265 L N 1.895 123.075 121.223 -0.071 0.000 2.127 265 L HA -0.187 4.153 4.340 0.000 0.000 0.211 265 L C 1.792 178.626 176.870 -0.060 0.000 1.089 265 L CA 1.120 55.926 54.840 -0.056 0.000 0.757 265 L CB -0.299 41.732 42.059 -0.045 0.000 0.899 265 L HN 0.680 nan 8.230 nan 0.000 0.434 266 M N -0.593 118.958 119.600 -0.082 0.000 2.557 266 M HA -0.096 4.384 4.480 0.000 0.000 0.259 266 M C 1.916 178.124 176.300 -0.153 0.000 1.086 266 M CA 1.379 56.622 55.300 -0.095 0.000 1.096 266 M CB -0.727 31.820 32.600 -0.088 0.000 1.424 266 M HN 0.224 nan 8.290 nan 0.000 0.488 267 K N -0.237 120.042 120.400 -0.202 0.000 2.141 267 K HA -0.011 4.310 4.320 0.000 0.000 0.202 267 K C 2.068 178.584 176.600 -0.140 0.000 1.045 267 K CA 1.353 57.425 56.287 -0.358 0.000 0.971 267 K CB 0.146 32.352 32.500 -0.491 0.000 0.795 267 K HN 0.496 nan 8.250 nan 0.000 0.459 268 C N -1.125 118.140 119.300 -0.059 0.000 2.533 268 C HA 0.374 4.835 4.460 0.000 0.000 0.272 268 C C 1.405 176.421 174.990 0.042 0.000 1.371 268 C CA 0.033 59.066 59.018 0.024 0.000 1.758 268 C CB -0.489 27.255 27.740 0.006 0.000 1.972 268 C HN 0.594 nan 8.230 nan 0.000 0.522 269 G N -0.230 108.584 108.800 0.024 0.000 2.145 269 G HA2 0.455 4.415 3.960 0.000 0.000 0.176 269 G HA3 0.455 4.415 3.960 0.000 0.000 0.176 269 G C 0.491 175.479 174.900 0.147 0.000 1.013 269 G CA 0.097 45.241 45.100 0.074 0.000 0.689 269 G HN 2.436 nan 8.290 nan 0.000 0.506 270 G N -1.583 107.265 108.800 0.079 0.000 2.423 270 G HA2 0.182 4.142 3.960 0.000 0.000 0.684 270 G HA3 0.182 4.142 3.960 0.000 0.000 0.684 270 G C 0.737 175.646 174.900 0.016 0.000 1.309 270 G CA -0.147 45.012 45.100 0.098 0.000 0.950 270 G HN 0.874 nan 8.290 nan 0.000 0.587 271 I N -0.006 120.514 120.570 -0.082 0.000 2.264 271 I HA -0.210 3.960 4.170 0.000 0.000 0.248 271 I C 2.397 178.412 176.117 -0.170 0.000 1.111 271 I CA 1.704 62.840 61.300 -0.273 0.000 1.382 271 I CB -0.244 37.289 38.000 -0.778 0.000 1.060 271 I HN 0.724 nan 8.210 nan 0.000 0.418 272 H N 1.337 120.356 119.070 -0.084 0.000 2.352 272 H HA -0.168 4.388 4.556 0.000 0.000 0.299 272 H C 1.832 177.070 175.328 -0.150 0.000 1.097 272 H CA 1.653 57.686 56.048 -0.025 0.000 1.311 272 H CB 0.372 30.112 29.762 -0.036 0.000 1.377 272 H HN 0.317 nan 8.280 nan 0.000 0.504 273 E N 0.352 120.472 120.200 -0.132 0.000 2.170 273 E HA 0.009 4.359 4.350 0.000 0.000 0.191 273 E C 2.337 178.875 176.600 -0.102 0.000 0.981 273 E CA 0.717 57.035 56.400 -0.137 0.000 0.830 273 E CB -0.434 29.225 29.700 -0.068 0.000 0.775 273 E HN 0.504 nan 8.360 nan 0.000 0.470 274 A N 1.429 124.196 122.820 -0.087 0.000 1.972 274 A HA -0.094 4.226 4.320 0.000 0.000 0.219 274 A C 2.330 179.862 177.584 -0.086 0.000 1.169 274 A CA 0.877 52.868 52.037 -0.076 0.000 0.635 274 A CB -0.645 18.307 19.000 -0.079 0.000 0.810 274 A HN 0.171 nan 8.150 nan 0.000 0.446 275 L N -0.712 120.442 121.223 -0.115 0.000 2.056 275 L HA -0.203 4.137 4.340 0.000 0.000 0.207 275 L C 2.555 179.363 176.870 -0.104 0.000 1.078 275 L CA 1.634 56.411 54.840 -0.105 0.000 0.749 275 L CB -0.451 41.541 42.059 -0.112 0.000 0.901 275 L HN 0.375 nan 8.230 nan 0.000 0.433 276 K N 0.342 120.660 120.400 -0.136 0.000 2.032 276 K HA -0.173 4.147 4.320 0.000 0.000 0.209 276 K C 2.046 178.607 176.600 -0.065 0.000 1.048 276 K CA 1.412 57.633 56.287 -0.110 0.000 0.927 276 K CB -0.279 32.147 32.500 -0.122 0.000 0.712 276 K HN 0.239 nan 8.250 nan 0.000 0.441 277 I N 1.495 122.033 120.570 -0.054 0.000 2.127 277 I HA -0.323 3.847 4.170 0.000 0.000 0.241 277 I C 2.342 178.440 176.117 -0.032 0.000 1.075 277 I CA 1.354 62.635 61.300 -0.031 0.000 1.334 277 I CB -0.451 37.536 38.000 -0.021 0.000 1.040 277 I HN 0.233 nan 8.210 nan 0.000 0.405 278 N N 0.424 119.100 118.700 -0.041 0.000 2.166 278 N HA -0.213 4.527 4.740 0.000 0.000 0.186 278 N C 1.915 177.402 175.510 -0.039 0.000 1.019 278 N CA 1.354 54.380 53.050 -0.039 0.000 0.856 278 N CB 0.021 38.481 38.487 -0.044 0.000 0.993 278 N HN 0.236 nan 8.380 nan 0.000 0.426 279 Q N 0.217 119.991 119.800 -0.043 0.000 2.050 279 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 279 Q C 2.277 178.258 176.000 -0.031 0.000 0.980 279 Q CA 1.146 56.925 55.803 -0.039 0.000 0.840 279 Q CB -0.340 28.373 28.738 -0.043 0.000 0.898 279 Q HN 0.551 nan 8.270 nan 0.000 0.424 280 I N 0.070 120.623 120.570 -0.028 0.000 2.226 280 I HA -0.326 3.845 4.170 0.000 0.000 0.245 280 I C 2.496 178.603 176.117 -0.017 0.000 1.100 280 I CA 0.820 62.108 61.300 -0.020 0.000 1.374 280 I CB -0.288 37.702 38.000 -0.016 0.000 1.057 280 I HN 0.197 nan 8.210 nan 0.000 0.413 281 C N 0.267 119.556 119.300 -0.018 0.000 2.453 281 C HA -0.159 4.302 4.460 0.000 0.000 0.277 281 C C 2.805 177.784 174.990 -0.019 0.000 1.262 281 C CA 1.022 60.030 59.018 -0.016 0.000 1.718 281 C CB -0.922 26.808 27.740 -0.016 0.000 2.031 281 C HN 0.538 nan 8.230 nan 0.000 0.480 282 E N 0.603 120.787 120.200 -0.027 0.000 2.085 282 E HA -0.232 4.118 4.350 0.000 0.000 0.194 282 E C 1.849 178.434 176.600 -0.026 0.000 0.994 282 E CA 1.927 58.307 56.400 -0.033 0.000 0.801 282 E CB -0.123 29.550 29.700 -0.045 0.000 0.743 282 E HN 0.578 nan 8.360 nan 0.000 0.453 283 T N 0.036 114.576 114.554 -0.022 0.000 2.867 283 T HA -0.041 4.309 4.350 0.000 0.000 0.268 283 T C 1.563 176.256 174.700 -0.012 0.000 1.057 283 T CA 1.098 63.188 62.100 -0.017 0.000 1.136 283 T CB -0.099 68.760 68.868 -0.015 0.000 0.874 283 T HN 0.312 nan 8.240 nan 0.000 0.466 284 A N 0.339 123.152 122.820 -0.011 0.000 2.251 284 A HA 0.540 4.860 4.320 0.000 0.000 0.209 284 A C 1.769 179.349 177.584 -0.007 0.000 1.187 284 A CA 0.571 52.604 52.037 -0.008 0.000 0.823 284 A CB -0.698 18.298 19.000 -0.005 0.000 0.846 284 A HN 0.664 nan 8.150 nan 0.000 0.486 285 G N -0.574 108.220 108.800 -0.011 0.000 2.176 285 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 285 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 285 G C -0.044 174.851 174.900 -0.009 0.000 1.024 285 G CA 0.421 45.515 45.100 -0.010 0.000 0.755 285 G HN 0.504 nan 8.290 nan 0.000 0.507 286 I N 0.965 121.529 120.570 -0.010 0.000 2.355 286 I HA 0.280 4.450 4.170 0.000 0.000 0.288 286 I C 0.654 176.764 176.117 -0.012 0.000 0.999 286 I CA -0.749 60.547 61.300 -0.008 0.000 1.163 286 I CB 1.096 39.094 38.000 -0.004 0.000 1.316 286 I HN 0.160 nan 8.210 nan 0.000 0.454 287 E N 4.378 124.572 120.200 -0.010 0.000 2.391 287 E HA 0.328 4.678 4.350 0.000 0.000 0.255 287 E C -0.922 175.671 176.600 -0.011 0.000 1.187 287 E CA -0.424 55.968 56.400 -0.014 0.000 0.941 287 E CB 1.286 30.981 29.700 -0.009 0.000 1.010 287 E HN 0.503 nan 8.360 nan 0.000 0.458 288 C N 1.198 120.490 119.300 -0.014 0.000 2.707 288 C HA 0.559 5.019 4.460 0.000 0.000 0.313 288 C C -0.329 174.655 174.990 -0.009 0.000 1.209 288 C CA -0.695 58.316 59.018 -0.012 0.000 1.635 288 C CB 1.158 28.887 27.740 -0.019 0.000 2.206 288 C HN 0.718 nan 8.230 nan 0.000 0.485 289 M N 2.926 122.521 119.600 -0.009 0.000 2.253 289 M HA 0.617 5.097 4.480 0.000 0.000 0.314 289 M C -1.186 175.105 176.300 -0.015 0.000 1.019 289 M CA -0.525 54.771 55.300 -0.007 0.000 0.932 289 M CB 1.106 33.704 32.600 -0.003 0.000 1.606 289 M HN 0.742 nan 8.290 nan 0.000 0.430 290 I N 4.361 124.922 120.570 -0.015 0.000 2.474 290 I HA 0.638 4.808 4.170 0.000 0.000 0.287 290 I C 0.108 176.206 176.117 -0.033 0.000 1.048 290 I CA 0.576 61.860 61.300 -0.026 0.000 1.383 290 I CB 1.104 39.090 38.000 -0.023 0.000 1.412 290 I HN 0.760 nan 8.210 nan 0.000 0.531 291 G N 5.538 114.311 108.800 -0.047 0.000 3.211 291 G HA2 0.742 4.702 3.960 0.000 0.000 0.262 291 G HA3 0.742 4.702 3.960 0.000 0.000 0.262 291 G C -1.333 173.523 174.900 -0.074 0.000 1.352 291 G CA -0.118 44.947 45.100 -0.058 0.000 1.004 291 G HN 0.996 nan 8.290 nan 0.000 0.559 292 C N -2.302 116.946 119.300 -0.086 0.000 3.318 292 C HA 0.826 5.286 4.460 0.000 0.000 0.322 292 C C -0.755 174.180 174.990 -0.092 0.000 1.398 292 C CA -1.214 57.746 59.018 -0.097 0.000 1.339 292 C CB 1.148 28.814 27.740 -0.123 0.000 1.668 292 C HN 0.611 nan 8.230 nan 0.000 0.462 293 M N 2.146 121.696 119.600 -0.084 0.000 2.167 293 M HA 0.384 4.865 4.480 0.000 0.000 0.333 293 M C 1.214 177.470 176.300 -0.072 0.000 1.030 293 M CA -0.223 55.044 55.300 -0.054 0.000 0.963 293 M CB 1.202 33.780 32.600 -0.036 0.000 1.589 293 M HN 1.110 nan 8.290 nan 0.000 0.431 294 A N 3.039 125.816 122.820 -0.071 0.000 2.104 294 A HA -0.188 4.132 4.320 0.000 0.000 0.223 294 A C 1.535 179.068 177.584 -0.085 0.000 1.164 294 A CA 1.913 53.883 52.037 -0.112 0.000 0.659 294 A CB -0.503 18.443 19.000 -0.090 0.000 0.808 294 A HN 0.865 nan 8.150 nan 0.000 0.465 295 E N 0.135 120.303 120.200 -0.053 0.000 2.494 295 E HA 0.046 4.396 4.350 0.000 0.000 0.193 295 E C 0.299 176.864 176.600 -0.059 0.000 1.074 295 E CA 0.459 56.826 56.400 -0.054 0.000 0.867 295 E CB 0.083 29.756 29.700 -0.046 0.000 0.924 295 E HN 0.914 nan 8.360 nan 0.000 0.502 296 E N -0.161 119.996 120.200 -0.072 0.000 2.207 296 E HA 0.392 4.742 4.350 0.000 0.000 0.270 296 E C 0.106 176.655 176.600 -0.086 0.000 0.927 296 E CA -0.744 55.614 56.400 -0.070 0.000 0.799 296 E CB 1.626 31.285 29.700 -0.068 0.000 1.172 296 E HN -0.020 nan 8.360 nan 0.000 0.404 297 T N -0.698 113.812 114.554 -0.074 0.000 2.850 297 T HA 0.193 4.543 4.350 0.000 0.000 0.269 297 T C 1.322 175.974 174.700 -0.081 0.000 1.075 297 T CA 0.215 62.267 62.100 -0.080 0.000 0.987 297 T CB 0.228 69.057 68.868 -0.064 0.000 1.889 297 T HN 0.390 nan 8.240 nan 0.000 0.584 298 T N 1.223 115.732 114.554 -0.074 0.000 2.620 298 T HA -0.134 4.216 4.350 0.000 0.000 0.267 298 T C 1.937 176.605 174.700 -0.053 0.000 1.044 298 T CA 2.112 64.172 62.100 -0.067 0.000 1.161 298 T CB -0.817 68.010 68.868 -0.068 0.000 0.862 298 T HN 0.483 nan 8.240 nan 0.000 0.438 299 I N 0.994 121.535 120.570 -0.048 0.000 2.069 299 I HA -0.190 3.980 4.170 0.000 0.000 0.237 299 I C 2.991 179.106 176.117 -0.005 0.000 1.053 299 I CA 1.670 62.963 61.300 -0.013 0.000 1.311 299 I CB -1.114 36.887 38.000 0.002 0.000 1.030 299 I HN 0.367 nan 8.210 nan 0.000 0.398 300 G N 1.470 110.257 108.800 -0.022 0.000 2.513 300 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 300 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 300 G C 1.550 176.425 174.900 -0.042 0.000 1.160 300 G CA 0.758 45.840 45.100 -0.029 0.000 0.767 300 G HN 0.235 nan 8.290 nan 0.000 0.571 301 I N 1.422 121.953 120.570 -0.065 0.000 2.286 301 I HA -0.100 4.070 4.170 0.000 0.000 0.248 301 I C 2.871 178.950 176.117 -0.063 0.000 1.115 301 I CA 1.447 62.696 61.300 -0.085 0.000 1.392 301 I CB -1.545 36.377 38.000 -0.130 0.000 1.065 301 I HN 0.126 nan 8.210 nan 0.000 0.418 302 T N 1.377 115.907 114.554 -0.039 0.000 2.701 302 T HA -0.081 4.269 4.350 0.000 0.000 0.263 302 T C 2.123 176.844 174.700 0.034 0.000 1.040 302 T CA 1.552 63.636 62.100 -0.027 0.000 1.147 302 T CB -0.344 68.537 68.868 0.023 0.000 0.865 302 T HN 0.423 nan 8.240 nan 0.000 0.426 303 A N 1.646 124.515 122.820 0.081 0.000 1.883 303 A HA 0.041 4.361 4.320 0.000 0.000 0.217 303 A C 2.644 180.265 177.584 0.061 0.000 1.186 303 A CA 2.073 54.176 52.037 0.110 0.000 0.624 303 A CB -1.197 17.834 19.000 0.052 0.000 0.822 303 A HN 0.522 nan 8.150 nan 0.000 0.444 304 A N -0.407 122.416 122.820 0.005 0.000 1.933 304 A HA 0.191 4.511 4.320 0.000 0.000 0.218 304 A C 2.470 180.048 177.584 -0.009 0.000 1.175 304 A CA 1.984 54.011 52.037 -0.017 0.000 0.628 304 A CB -0.909 18.066 19.000 -0.041 0.000 0.814 304 A HN 1.083 nan 8.150 nan 0.000 0.444 305 A N -1.328 121.472 122.820 -0.033 0.000 1.930 305 A HA -0.163 4.157 4.320 0.000 0.000 0.217 305 A C 2.077 179.635 177.584 -0.043 0.000 1.175 305 A CA 1.549 53.545 52.037 -0.069 0.000 0.627 305 A CB -0.811 18.108 19.000 -0.136 0.000 0.815 305 A HN 0.632 nan 8.150 nan 0.000 0.443 306 H N -1.067 118.034 119.070 0.052 0.000 2.357 306 H HA -0.081 4.475 4.556 0.000 0.000 0.301 306 H C 2.109 177.492 175.328 0.092 0.000 1.082 306 H CA 1.760 57.878 56.048 0.116 0.000 1.342 306 H CB -0.448 29.391 29.762 0.129 0.000 1.389 306 H HN 0.424 nan 8.280 nan 0.000 0.511 307 L N 1.101 122.418 121.223 0.157 0.000 1.989 307 L HA -0.114 4.226 4.340 0.000 0.000 0.211 307 L C 2.531 179.437 176.870 0.061 0.000 1.071 307 L CA 2.141 57.021 54.840 0.066 0.000 0.749 307 L CB -1.152 40.900 42.059 -0.011 0.000 0.890 307 L HN 0.170 nan 8.230 nan 0.000 0.431 308 A N -0.499 122.345 122.820 0.039 0.000 1.908 308 A HA -0.124 4.196 4.320 0.000 0.000 0.218 308 A C 2.444 180.058 177.584 0.050 0.000 1.181 308 A CA 2.104 54.157 52.037 0.028 0.000 0.627 308 A CB -1.234 17.771 19.000 0.008 0.000 0.818 308 A HN 0.639 nan 8.150 nan 0.000 0.445 309 A N -0.350 122.502 122.820 0.053 0.000 1.930 309 A HA 0.210 4.530 4.320 0.000 0.000 0.217 309 A C 2.468 180.125 177.584 0.122 0.000 1.175 309 A CA 1.945 54.005 52.037 0.038 0.000 0.627 309 A CB -0.886 18.074 19.000 -0.066 0.000 0.815 309 A HN 1.038 nan 8.150 nan 0.000 0.443 310 A N -1.490 121.437 122.820 0.179 0.000 1.968 310 A HA 0.021 4.341 4.320 0.000 0.000 0.217 310 A C 1.190 178.877 177.584 0.172 0.000 1.169 310 A CA 0.674 52.845 52.037 0.223 0.000 0.638 310 A CB -0.119 19.014 19.000 0.222 0.000 0.812 310 A HN 0.450 nan 8.150 nan 0.000 0.446 311 Q N -0.177 119.679 119.800 0.092 0.000 2.296 311 Q HA 0.182 4.522 4.340 0.000 0.000 0.257 311 Q C 0.535 176.486 176.000 -0.082 0.000 0.942 311 Q CA -0.119 55.684 55.803 0.001 0.000 0.939 311 Q CB 1.662 30.392 28.738 -0.014 0.000 1.198 311 Q HN 0.586 nan 8.270 nan 0.000 0.429 312 K N 3.035 123.246 120.400 -0.316 0.000 2.147 312 K HA -0.186 4.134 4.320 0.000 0.000 0.205 312 K C 1.063 177.502 176.600 -0.269 0.000 1.049 312 K CA 1.439 57.360 56.287 -0.611 0.000 0.936 312 K CB 0.308 32.122 32.500 -1.144 0.000 0.722 312 K HN 0.366 nan 8.250 nan 0.000 0.446 313 N N 0.632 119.226 118.700 -0.176 0.000 2.494 313 N HA -0.012 4.728 4.740 0.000 0.000 0.182 313 N C -0.046 175.431 175.510 -0.056 0.000 1.076 313 N CA 0.328 53.318 53.050 -0.100 0.000 0.908 313 N CB 0.112 38.551 38.487 -0.081 0.000 0.967 313 N HN 0.161 nan 8.380 nan 0.000 0.449 314 I N 1.328 121.872 120.570 -0.045 0.000 2.224 314 I HA 0.047 4.217 4.170 0.000 0.000 0.293 314 I C 0.991 177.108 176.117 -0.000 0.000 1.155 314 I CA -0.133 61.157 61.300 -0.018 0.000 1.297 314 I CB 0.296 38.290 38.000 -0.011 0.000 1.487 314 I HN 0.153 nan 8.210 nan 0.000 0.564 315 T N 1.653 116.208 114.554 0.001 0.000 3.113 315 T HA 0.174 4.524 4.350 0.000 0.000 0.256 315 T C 0.925 175.639 174.700 0.024 0.000 1.131 315 T CA 0.223 62.333 62.100 0.018 0.000 1.074 315 T CB 0.126 69.003 68.868 0.015 0.000 0.944 315 T HN 0.405 nan 8.240 nan 0.000 0.516 316 R N 0.111 120.621 120.500 0.018 0.000 2.854 316 R HA 0.805 5.145 4.340 0.000 0.000 0.271 316 R C -1.481 174.830 176.300 0.019 0.000 0.994 316 R CA -0.859 55.255 56.100 0.023 0.000 0.945 316 R CB 2.284 32.596 30.300 0.020 0.000 1.194 316 R HN 0.241 nan 8.270 nan 0.000 0.476 317 A N 0.801 123.638 122.820 0.029 0.000 2.455 317 A HA 0.407 4.727 4.320 0.000 0.000 0.300 317 A C -1.522 176.083 177.584 0.035 0.000 1.040 317 A CA -0.556 51.495 52.037 0.024 0.000 0.697 317 A CB 1.677 20.694 19.000 0.029 0.000 1.265 317 A HN 0.745 nan 8.150 nan 0.000 0.407 318 D N 1.982 122.387 120.400 0.009 0.000 2.772 318 D HA 0.431 5.072 4.640 0.000 0.000 0.326 318 D C -1.455 174.818 176.300 -0.044 0.000 1.207 318 D CA 0.008 54.008 54.000 0.000 0.000 0.777 318 D CB 0.202 40.993 40.800 -0.016 0.000 1.169 318 D HN 0.181 nan 8.370 nan 0.000 0.506 319 L N 2.700 123.897 121.223 -0.043 0.000 2.371 319 L HA 0.344 4.684 4.340 0.000 0.000 0.262 319 L C 0.017 176.720 176.870 -0.278 0.000 1.054 319 L CA -0.322 54.438 54.840 -0.132 0.000 0.924 319 L CB 1.211 43.210 42.059 -0.100 0.000 1.295 319 L HN 0.226 nan 8.230 nan 0.000 0.441 320 D N 0.196 120.371 120.400 -0.375 0.000 2.650 320 D HA 0.149 4.789 4.640 0.000 0.000 0.265 320 D C 1.062 176.962 176.300 -0.668 0.000 1.339 320 D CA -0.027 53.534 54.000 -0.731 0.000 0.816 320 D CB 0.641 41.337 40.800 -0.172 0.000 1.091 320 D HN 0.254 nan 8.370 nan 0.000 0.483 321 A N 0.429 122.945 122.820 -0.507 0.000 2.238 321 A HA 0.080 4.401 4.320 0.000 0.000 0.208 321 A C 1.848 179.243 177.584 -0.315 0.000 1.177 321 A CA 1.183 53.005 52.037 -0.357 0.000 0.804 321 A CB -0.429 18.422 19.000 -0.249 0.000 0.823 321 A HN 0.358 nan 8.150 nan 0.000 0.482 322 T N -4.805 109.484 114.554 -0.442 0.000 2.990 322 T HA 0.159 4.509 4.350 0.000 0.000 0.250 322 T C 1.070 175.755 174.700 -0.026 0.000 1.041 322 T CA 0.057 62.023 62.100 -0.223 0.000 1.010 322 T CB -0.439 68.323 68.868 -0.177 0.000 1.003 322 T HN 0.145 nan 8.240 nan 0.000 0.499 323 F N 2.512 122.453 119.950 -0.015 0.000 2.604 323 F HA 0.416 4.943 4.527 0.000 0.000 0.298 323 F C 2.146 177.949 175.800 0.005 0.000 1.131 323 F CA -0.354 57.654 58.000 0.014 0.000 1.457 323 F CB -0.811 38.209 39.000 0.034 0.000 1.095 323 F HN 0.421 nan 8.300 nan 0.000 0.574 324 G N -0.378 108.484 108.800 0.102 0.000 3.324 324 G HA2 0.343 4.303 3.960 0.000 0.000 0.251 324 G HA3 0.343 4.303 3.960 0.000 0.000 0.251 324 G C 0.303 175.227 174.900 0.040 0.000 1.072 324 G CA -0.154 44.989 45.100 0.072 0.000 0.787 324 G HN 0.088 nan 8.290 nan 0.000 0.537 325 L N 0.292 121.532 121.223 0.029 0.000 2.357 325 L HA 0.386 4.726 4.340 0.000 0.000 0.273 325 L C 1.091 177.980 176.870 0.031 0.000 1.080 325 L CA -0.484 54.364 54.840 0.013 0.000 0.803 325 L CB 1.698 43.751 42.059 -0.010 0.000 1.174 325 L HN 0.118 nan 8.230 nan 0.000 0.443 326 E N 0.147 120.360 120.200 0.021 0.000 2.190 326 E HA 0.003 4.353 4.350 0.000 0.000 0.191 326 E C 0.398 177.008 176.600 0.017 0.000 0.978 326 E CA 0.538 56.952 56.400 0.024 0.000 0.839 326 E CB 0.610 30.322 29.700 0.019 0.000 0.787 326 E HN 0.648 nan 8.360 nan 0.000 0.473 327 T N -0.964 113.594 114.554 0.008 0.000 2.831 327 T HA 0.681 5.032 4.350 0.000 0.000 0.287 327 T C -1.885 172.811 174.700 -0.008 0.000 1.070 327 T CA -0.556 61.545 62.100 0.002 0.000 1.010 327 T CB 1.804 70.671 68.868 -0.001 0.000 1.264 327 T HN 0.003 nan 8.240 nan 0.000 0.532 328 A N 2.237 125.048 122.820 -0.015 0.000 2.381 328 A HA 0.702 5.022 4.320 0.000 0.000 0.299 328 A C -2.130 175.429 177.584 -0.041 0.000 1.049 328 A CA -1.335 50.683 52.037 -0.031 0.000 0.715 328 A CB 1.447 20.429 19.000 -0.029 0.000 1.222 328 A HN 0.684 nan 8.150 nan 0.000 0.428 329 P HA 0.132 nan 4.420 nan 0.000 0.245 329 P C -0.047 177.188 177.300 -0.109 0.000 1.212 329 P CA 0.571 63.633 63.100 -0.064 0.000 0.774 329 P CB 0.239 31.904 31.700 -0.058 0.000 0.999 330 V N -1.240 118.596 119.914 -0.130 0.000 3.204 330 V HA 0.311 4.431 4.120 0.000 0.000 0.298 330 V C -1.002 175.003 176.094 -0.149 0.000 1.328 330 V CA -0.497 61.677 62.300 -0.210 0.000 1.035 330 V CB 2.491 34.096 31.823 -0.363 0.000 1.095 330 V HN -0.148 nan 8.190 nan 0.000 0.442 331 T N 3.369 117.835 114.554 -0.146 0.000 2.845 331 T HA 0.729 5.079 4.350 0.000 0.000 0.288 331 T C 0.154 174.807 174.700 -0.078 0.000 0.980 331 T CA 0.749 62.803 62.100 -0.075 0.000 1.071 331 T CB 0.912 69.763 68.868 -0.028 0.000 0.941 331 T HN 1.901 nan 8.240 nan 0.000 0.487 332 G N 1.232 110.010 108.800 -0.038 0.000 2.685 332 G HA2 0.386 4.346 3.960 0.000 0.000 0.387 332 G HA3 0.386 4.346 3.960 0.000 0.000 0.387 332 G C 0.188 175.076 174.900 -0.020 0.000 1.324 332 G CA -0.355 44.736 45.100 -0.015 0.000 0.878 332 G HN 1.826 nan 8.290 nan 0.000 0.527 333 G N -2.372 106.432 108.800 0.007 0.000 2.527 333 G HA2 0.209 4.170 3.960 0.000 0.000 0.227 333 G HA3 0.209 4.170 3.960 0.000 0.000 0.227 333 G C 0.333 175.229 174.900 -0.006 0.000 1.291 333 G CA 0.442 45.544 45.100 0.004 0.000 0.904 333 G HN 2.133 nan 8.290 nan 0.000 0.577 334 V N 0.919 120.822 119.914 -0.020 0.000 2.655 334 V HA 0.443 4.564 4.120 0.000 0.000 0.300 334 V C 1.405 177.513 176.094 0.023 0.000 1.044 334 V CA 0.829 63.125 62.300 -0.006 0.000 1.095 334 V CB 1.188 32.990 31.823 -0.034 0.000 0.952 334 V HN 1.302 nan 8.190 nan 0.000 0.485 335 S N 3.156 118.894 115.700 0.064 0.000 2.580 335 S HA 0.283 4.753 4.470 0.000 0.000 0.274 335 S C 0.753 175.444 174.600 0.152 0.000 1.329 335 S CA -0.701 57.549 58.200 0.083 0.000 1.036 335 S CB 0.692 63.937 63.200 0.075 0.000 0.919 335 S HN 0.512 nan 8.310 nan 0.000 0.515 336 L N 2.836 124.134 121.223 0.125 0.000 2.478 336 L HA 0.246 4.586 4.340 0.000 0.000 0.223 336 L C 1.353 178.380 176.870 0.260 0.000 1.140 336 L CA 0.746 55.691 54.840 0.175 0.000 0.842 336 L CB -0.896 41.220 42.059 0.096 0.000 0.953 336 L HN 0.765 nan 8.230 nan 0.000 0.452 337 E N 1.068 121.370 120.200 0.170 0.000 2.415 337 E HA 0.146 4.496 4.350 0.000 0.000 0.263 337 E C 0.208 176.765 176.600 -0.072 0.000 0.995 337 E CA -0.098 56.342 56.400 0.065 0.000 0.915 337 E CB 0.732 30.437 29.700 0.007 0.000 0.951 337 E HN 0.242 nan 8.360 nan 0.000 0.449 338 A N 6.174 128.853 122.820 -0.235 0.000 2.785 338 A HA 0.117 4.437 4.320 0.000 0.000 0.294 338 A C -0.401 176.866 177.584 -0.528 0.000 1.597 338 A CA -0.055 51.561 52.037 -0.701 0.000 1.283 338 A CB -0.476 18.400 19.000 -0.206 0.000 1.088 338 A HN 0.549 nan 8.150 nan 0.000 0.568 339 K N 2.372 122.297 120.400 -0.790 0.000 2.422 339 K HA 0.596 4.916 4.320 0.000 0.000 0.251 339 K C -2.821 173.339 176.600 -0.733 0.000 0.933 339 K CA -1.878 54.011 56.287 -0.663 0.000 0.798 339 K CB 2.654 34.963 32.500 -0.318 0.000 1.238 339 K HN 0.122 nan 8.250 nan 0.000 0.428 340 P HA -0.098 nan 4.420 nan 0.000 0.221 340 P C 0.295 177.479 177.300 -0.193 0.000 1.155 340 P CA 0.407 63.133 63.100 -0.624 0.000 0.812 340 P CB 0.241 31.498 31.700 -0.738 0.000 0.801 341 L N 1.556 122.653 121.223 -0.209 0.000 2.295 341 L HA 0.258 4.598 4.340 0.000 0.000 0.288 341 L C -0.399 176.435 176.870 -0.059 0.000 1.079 341 L CA -0.383 54.393 54.840 -0.107 0.000 0.830 341 L CB -0.582 41.409 42.059 -0.113 0.000 1.200 341 L HN -0.181 nan 8.230 nan 0.000 0.438 342 L N 5.572 126.781 121.223 -0.022 0.000 2.265 342 L HA 0.460 4.800 4.340 0.000 0.000 0.289 342 L C 0.074 176.915 176.870 -0.049 0.000 1.033 342 L CA -0.346 54.488 54.840 -0.010 0.000 0.814 342 L CB 0.829 42.897 42.059 0.014 0.000 1.203 342 L HN 0.568 nan 8.230 nan 0.000 0.423 343 E N 4.483 124.655 120.200 -0.048 0.000 2.191 343 E HA 0.535 4.885 4.350 0.000 0.000 0.278 343 E C -0.990 175.577 176.600 -0.056 0.000 0.972 343 E CA -0.736 55.627 56.400 -0.061 0.000 0.804 343 E CB 2.503 32.178 29.700 -0.042 0.000 1.110 343 E HN 0.451 nan 8.360 nan 0.000 0.394 344 L N 2.233 123.411 121.223 -0.075 0.000 2.282 344 L HA 0.411 4.751 4.340 0.000 0.000 0.288 344 L C 0.857 177.804 176.870 0.129 0.000 1.033 344 L CA -0.643 54.199 54.840 0.002 0.000 0.807 344 L CB 1.376 43.419 42.059 -0.026 0.000 1.209 344 L HN 0.643 nan 8.230 nan 0.000 0.423 345 G N 1.225 110.124 108.800 0.164 0.000 2.489 345 G HA2 0.134 4.094 3.960 0.000 0.000 0.271 345 G HA3 0.134 4.094 3.960 0.000 0.000 0.271 345 G C 0.429 175.469 174.900 0.233 0.000 1.427 345 G CA -0.241 44.957 45.100 0.162 0.000 1.057 345 G HN 0.642 nan 8.290 nan 0.000 0.532 346 E N -0.233 120.057 120.200 0.151 0.000 2.474 346 E HA 0.241 4.592 4.350 0.000 0.000 0.195 346 E C 1.345 177.989 176.600 0.074 0.000 1.039 346 E CA -0.100 56.369 56.400 0.115 0.000 0.881 346 E CB 0.237 29.986 29.700 0.081 0.000 0.970 346 E HN 0.476 nan 8.360 nan 0.000 0.486 347 A N 1.448 124.325 122.820 0.094 0.000 2.520 347 A HA 0.369 4.689 4.320 0.000 0.000 0.235 347 A C 0.573 178.183 177.584 0.043 0.000 1.065 347 A CA 0.339 52.420 52.037 0.073 0.000 0.764 347 A CB 0.248 19.305 19.000 0.096 0.000 1.002 347 A HN 0.175 nan 8.150 nan 0.000 0.502 348 A N 1.625 124.459 122.820 0.023 0.000 2.425 348 A HA 0.579 4.899 4.320 0.000 0.000 0.249 348 A C 1.513 179.090 177.584 -0.011 0.000 1.084 348 A CA 0.737 52.769 52.037 -0.010 0.000 0.781 348 A CB -0.697 18.303 19.000 -0.000 0.000 1.019 348 A HN 2.892 nan 8.150 nan 0.000 0.490 349 G N 0.382 109.140 108.800 -0.070 0.000 2.591 349 G HA2 -0.288 3.672 3.960 0.000 0.000 0.298 349 G HA3 -0.288 3.672 3.960 0.000 0.000 0.298 349 G C 0.819 175.669 174.900 -0.084 0.000 1.195 349 G CA 0.613 45.664 45.100 -0.081 0.000 0.989 349 G HN 1.129 nan 8.290 nan 0.000 0.551 350 L N 2.085 123.342 121.223 0.058 0.000 2.418 350 L HA 0.357 4.697 4.340 0.000 0.000 0.218 350 L C 2.355 179.374 176.870 0.248 0.000 1.125 350 L CA 1.040 56.005 54.840 0.209 0.000 0.835 350 L CB -0.468 41.713 42.059 0.203 0.000 0.953 350 L HN 2.023 nan 8.230 nan 0.000 0.454 351 G N 1.201 110.102 108.800 0.169 0.000 2.198 351 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 351 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 351 G C 0.022 174.992 174.900 0.116 0.000 1.042 351 G CA 0.035 45.221 45.100 0.143 0.000 0.791 351 G HN 0.294 nan 8.290 nan 0.000 0.502 352 I N 0.654 121.306 120.570 0.136 0.000 2.603 352 I HA 0.689 4.859 4.170 0.000 0.000 0.300 352 I C 0.491 176.642 176.117 0.056 0.000 1.017 352 I CA -0.368 60.949 61.300 0.029 0.000 1.098 352 I CB 2.224 40.197 38.000 -0.045 0.000 1.279 352 I HN 0.396 nan 8.210 nan 0.000 0.437 353 S N 2.199 117.803 115.700 -0.161 0.000 2.625 353 S HA 0.518 4.988 4.470 0.000 0.000 0.271 353 S C -0.620 173.850 174.600 -0.217 0.000 1.161 353 S CA -1.012 57.170 58.200 -0.030 0.000 0.820 353 S CB 1.274 64.574 63.200 0.167 0.000 1.137 353 S HN 0.568 nan 8.310 nan 0.000 0.470 354 H N 0.000 119.020 119.070 -0.083 0.000 2.539 354 H HA 0.000 4.556 4.556 0.000 0.000 0.296 354 H CA 0.000 56.006 56.048 -0.070 0.000 1.023 354 H CB 0.000 29.788 29.762 0.043 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496