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 3kum_1_A 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 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.682 32.600 0.137 0.000 1.302 2 K N 4.446 124.855 120.400 0.016 0.000 2.468 2 K HA 0.598 4.918 4.320 0.000 0.000 0.252 2 K C -1.331 175.259 176.600 -0.017 0.000 0.932 2 K CA -0.750 55.536 56.287 -0.002 0.000 0.794 2 K CB 2.602 35.100 32.500 -0.003 0.000 1.241 2 K HN 0.649 nan 8.250 nan 0.000 0.428 3 I N 3.267 123.819 120.570 -0.031 0.000 2.517 3 I HA -0.028 4.142 4.170 0.000 0.000 0.285 3 I C 1.462 177.559 176.117 -0.033 0.000 1.106 3 I CA 0.405 61.680 61.300 -0.041 0.000 1.402 3 I CB 0.668 38.633 38.000 -0.058 0.000 1.399 3 I HN 0.660 nan 8.210 nan 0.000 0.535 4 K N 4.384 124.768 120.400 -0.026 0.000 2.168 4 K HA 0.073 4.393 4.320 0.000 0.000 0.201 4 K C 0.437 177.015 176.600 -0.038 0.000 1.049 4 K CA 0.682 56.957 56.287 -0.021 0.000 0.974 4 K CB 0.475 32.974 32.500 -0.002 0.000 0.792 4 K HN 0.571 nan 8.250 nan 0.000 0.463 5 Q N -0.335 119.436 119.800 -0.049 0.000 2.472 5 Q HA 0.339 4.679 4.340 0.000 0.000 0.281 5 Q C -2.151 173.740 176.000 -0.181 0.000 0.997 5 Q CA -0.707 55.014 55.803 -0.136 0.000 0.828 5 Q CB 2.532 31.178 28.738 -0.154 0.000 1.443 5 Q HN -0.037 nan 8.270 nan 0.000 0.390 6 V N 3.172 122.907 119.914 -0.298 0.000 2.444 6 V HA 0.534 4.654 4.120 0.000 0.000 0.294 6 V C -1.138 174.740 176.094 -0.361 0.000 1.022 6 V CA -0.702 61.467 62.300 -0.217 0.000 0.850 6 V CB 1.432 33.187 31.823 -0.113 0.000 0.992 6 V HN 0.796 nan 8.190 nan 0.000 0.426 7 H N 2.397 121.431 119.070 -0.060 0.000 2.469 7 H HA 0.781 5.337 4.556 0.000 0.000 0.342 7 H C -0.545 174.752 175.328 -0.051 0.000 1.115 7 H CA -0.606 55.410 56.048 -0.054 0.000 1.204 7 H CB 2.093 31.819 29.762 -0.060 0.000 1.492 7 H HN 0.475 nan 8.280 nan 0.000 0.499 8 V N 3.863 123.811 119.914 0.057 0.000 2.789 8 V HA 0.633 4.753 4.120 0.000 0.000 0.311 8 V C -1.043 175.064 176.094 0.023 0.000 1.073 8 V CA -0.699 61.615 62.300 0.023 0.000 0.921 8 V CB 1.561 33.378 31.823 -0.009 0.000 1.009 8 V HN 0.994 nan 8.190 nan 0.000 0.426 9 R N 5.047 125.559 120.500 0.019 0.000 2.808 9 R HA 0.926 5.266 4.340 0.000 0.000 0.272 9 R C -0.789 175.515 176.300 0.007 0.000 0.995 9 R CA -0.509 55.599 56.100 0.014 0.000 0.917 9 R CB 2.058 32.370 30.300 0.021 0.000 1.217 9 R HN 0.834 nan 8.270 nan 0.000 0.471 10 A N 0.863 123.684 122.820 0.003 0.000 2.302 10 A HA 0.517 4.837 4.320 0.000 0.000 0.285 10 A C -0.489 177.098 177.584 0.005 0.000 1.105 10 A CA -0.411 51.625 52.037 -0.001 0.000 0.816 10 A CB 1.140 20.137 19.000 -0.005 0.000 1.067 10 A HN 0.649 nan 8.150 nan 0.000 0.489 11 S N 0.600 116.301 115.700 0.002 0.000 2.672 11 S HA 0.549 5.019 4.470 0.000 0.000 0.291 11 S C -1.129 173.471 174.600 0.000 0.000 1.145 11 S CA -0.691 57.513 58.200 0.006 0.000 1.013 11 S CB 0.447 63.654 63.200 0.011 0.000 1.017 11 S HN 0.586 nan 8.310 nan 0.000 0.487 12 K N 4.626 125.027 120.400 0.002 0.000 2.502 12 K HA 0.548 4.868 4.320 0.000 0.000 0.254 12 K C -1.117 175.484 176.600 0.003 0.000 0.947 12 K CA -0.662 55.625 56.287 0.000 0.000 0.834 12 K CB 1.355 33.856 32.500 0.001 0.000 1.112 12 K HN 0.490 nan 8.250 nan 0.000 0.427 13 I N 2.991 123.561 120.570 0.001 0.000 2.418 13 I HA 0.234 4.404 4.170 0.000 0.000 0.287 13 I C -0.001 176.119 176.117 0.006 0.000 1.008 13 I CA -1.054 60.248 61.300 0.003 0.000 1.104 13 I CB 1.486 39.486 38.000 -0.000 0.000 1.264 13 I HN 0.438 nan 8.210 nan 0.000 0.438 14 K N 6.185 126.591 120.400 0.010 0.000 2.401 14 K HA 0.295 4.615 4.320 0.000 0.000 0.278 14 K C -0.709 175.900 176.600 0.016 0.000 1.018 14 K CA 0.105 56.401 56.287 0.014 0.000 0.981 14 K CB 0.404 32.913 32.500 0.015 0.000 0.933 14 K HN 0.499 nan 8.250 nan 0.000 0.477 15 L N 5.256 126.492 121.223 0.021 0.000 2.350 15 L HA 0.212 4.552 4.340 0.000 0.000 0.275 15 L C 1.374 178.262 176.870 0.029 0.000 1.099 15 L CA -0.345 54.509 54.840 0.023 0.000 0.808 15 L CB 1.013 43.094 42.059 0.036 0.000 1.149 15 L HN 0.745 nan 8.230 nan 0.000 0.442 16 K N 1.081 121.498 120.400 0.027 0.000 2.211 16 K HA -0.034 4.286 4.320 0.000 0.000 0.203 16 K C -0.225 176.397 176.600 0.036 0.000 1.050 16 K CA 1.106 57.411 56.287 0.029 0.000 0.945 16 K CB 0.201 32.718 32.500 0.028 0.000 0.732 16 K HN 0.597 nan 8.250 nan 0.000 0.451 17 E N -0.322 119.907 120.200 0.048 0.000 2.390 17 E HA 0.081 4.431 4.350 0.000 0.000 0.277 17 E C -1.197 175.459 176.600 0.093 0.000 0.939 17 E CA -0.666 55.771 56.400 0.063 0.000 0.769 17 E CB 1.889 31.629 29.700 0.067 0.000 1.251 17 E HN 0.008 nan 8.360 nan 0.000 0.450 18 T N -0.519 114.089 114.554 0.091 0.000 2.779 18 T HA 0.299 4.649 4.350 0.000 0.000 0.296 18 T C -0.377 174.425 174.700 0.170 0.000 0.938 18 T CA -0.478 61.689 62.100 0.110 0.000 1.119 18 T CB 0.010 68.917 68.868 0.066 0.000 0.891 18 T HN 0.302 nan 8.240 nan 0.000 0.526 19 F N 3.322 123.289 119.950 0.028 0.000 2.404 19 F HA 0.542 5.069 4.527 0.000 0.000 0.345 19 F C -0.007 175.811 175.800 0.030 0.000 1.110 19 F CA -0.599 57.417 58.000 0.027 0.000 1.130 19 F CB 1.176 40.197 39.000 0.036 0.000 1.129 19 F HN 0.688 nan 8.300 nan 0.000 0.500 20 T N 7.870 122.055 114.554 -0.615 0.000 2.861 20 T HA 0.658 5.008 4.350 0.000 0.000 0.287 20 T C -0.419 173.847 174.700 -0.724 0.000 1.003 20 T CA -0.465 61.316 62.100 -0.532 0.000 0.977 20 T CB 1.272 69.982 68.868 -0.264 0.000 0.996 20 T HN 0.606 nan 8.240 nan 0.000 0.448 21 I N -0.658 119.578 120.570 -0.556 0.000 3.343 21 I HA 0.826 4.996 4.170 0.000 0.000 0.315 21 I C 1.254 177.164 176.117 -0.344 0.000 1.153 21 I CA -1.485 59.554 61.300 -0.436 0.000 0.952 21 I CB 1.185 38.967 38.000 -0.362 0.000 1.287 21 I HN 0.584 nan 8.210 nan 0.000 0.472 22 A N 1.483 124.137 122.820 -0.277 0.000 2.024 22 A HA -0.029 4.291 4.320 0.000 0.000 0.220 22 A C 1.903 179.315 177.584 -0.285 0.000 1.164 22 A CA 1.673 53.565 52.037 -0.242 0.000 0.643 22 A CB -0.940 17.928 19.000 -0.220 0.000 0.806 22 A HN 0.727 nan 8.150 nan 0.000 0.451 23 L N -2.200 118.785 121.223 -0.398 0.000 2.418 23 L HA 0.315 4.655 4.340 0.000 0.000 0.218 23 L C 1.295 177.654 176.870 -0.852 0.000 1.125 23 L CA 0.429 54.946 54.840 -0.538 0.000 0.835 23 L CB -0.354 41.397 42.059 -0.514 0.000 0.953 23 L HN 0.586 nan 8.230 nan 0.000 0.454 24 G N -0.664 107.608 108.800 -0.880 0.000 2.345 24 G HA2 0.267 4.227 3.960 0.000 0.000 0.285 24 G HA3 0.267 4.227 3.960 0.000 0.000 0.285 24 G C -1.147 173.514 174.900 -0.398 0.000 1.297 24 G CA -0.073 44.624 45.100 -0.673 0.000 0.875 24 G HN -0.046 nan 8.290 nan 0.000 0.506 25 T N -1.975 112.541 114.554 -0.064 0.000 2.916 25 T HA 0.806 5.156 4.350 0.000 0.000 0.292 25 T C -0.623 174.217 174.700 0.233 0.000 1.055 25 T CA -0.603 61.527 62.100 0.050 0.000 1.009 25 T CB 2.144 71.014 68.868 0.002 0.000 1.118 25 T HN 1.566 nan 8.240 nan 0.000 0.497 26 I N 1.164 121.864 120.570 0.217 0.000 2.722 26 I HA 0.468 4.638 4.170 0.000 0.000 0.295 26 I C -0.165 176.044 176.117 0.153 0.000 1.161 26 I CA -0.846 60.575 61.300 0.201 0.000 1.032 26 I CB 2.205 40.346 38.000 0.234 0.000 1.244 26 I HN 1.104 nan 8.210 nan 0.000 0.421 27 E N 3.955 124.216 120.200 0.101 0.000 2.676 27 E HA 0.258 4.609 4.350 0.000 0.000 0.225 27 E C -0.546 176.086 176.600 0.053 0.000 0.944 27 E CA -0.264 56.183 56.400 0.078 0.000 1.156 27 E CB 0.927 30.663 29.700 0.061 0.000 1.117 27 E HN 0.319 nan 8.360 nan 0.000 0.523 28 S N 0.305 116.032 115.700 0.044 0.000 2.566 28 S HA 0.603 5.074 4.470 0.000 0.000 0.273 28 S C -1.405 173.201 174.600 0.010 0.000 1.157 28 S CA -0.356 57.858 58.200 0.023 0.000 0.938 28 S CB 1.612 64.823 63.200 0.018 0.000 1.087 28 S HN 0.362 nan 8.310 nan 0.000 0.474 29 A N 3.894 126.713 122.820 -0.001 0.000 2.527 29 A HA 0.483 4.803 4.320 0.000 0.000 0.313 29 A C -0.689 176.885 177.584 -0.018 0.000 1.410 29 A CA -0.326 51.701 52.037 -0.017 0.000 1.060 29 A CB -0.196 18.788 19.000 -0.026 0.000 1.137 29 A HN 0.710 nan 8.150 nan 0.000 0.542 30 D N 2.344 122.730 120.400 -0.023 0.000 2.392 30 D HA 0.462 5.102 4.640 0.000 0.000 0.228 30 D C 0.123 176.405 176.300 -0.030 0.000 1.074 30 D CA 0.231 54.218 54.000 -0.021 0.000 0.838 30 D CB 1.614 42.403 40.800 -0.020 0.000 1.067 30 D HN 0.541 nan 8.370 nan 0.000 0.511 31 S N 0.082 115.768 115.700 -0.023 0.000 2.732 31 S HA 0.851 5.321 4.470 0.000 0.000 0.293 31 S C -0.784 173.806 174.600 -0.015 0.000 1.159 31 S CA -1.052 57.133 58.200 -0.025 0.000 0.847 31 S CB 1.925 65.111 63.200 -0.024 0.000 1.169 31 S HN 0.365 nan 8.310 nan 0.000 0.501 32 A N 0.713 123.524 122.820 -0.015 0.000 2.288 32 A HA 0.760 5.080 4.320 0.000 0.000 0.320 32 A C -0.619 176.969 177.584 0.007 0.000 1.217 32 A CA -0.767 51.264 52.037 -0.009 0.000 0.840 32 A CB -0.067 18.920 19.000 -0.022 0.000 1.179 32 A HN 0.769 nan 8.150 nan 0.000 0.504 33 I N 3.056 123.637 120.570 0.019 0.000 2.378 33 I HA 0.369 4.539 4.170 0.000 0.000 0.291 33 I C -0.612 175.525 176.117 0.034 0.000 0.992 33 I CA -0.686 60.639 61.300 0.042 0.000 1.154 33 I CB 1.887 39.927 38.000 0.065 0.000 1.315 33 I HN 0.318 nan 8.210 nan 0.000 0.448 34 V N 6.261 126.194 119.914 0.031 0.000 2.581 34 V HA 0.403 4.523 4.120 0.000 0.000 0.303 34 V C -0.327 175.734 176.094 -0.055 0.000 1.041 34 V CA -0.570 61.731 62.300 0.003 0.000 0.907 34 V CB 2.024 33.850 31.823 0.006 0.000 0.994 34 V HN 0.677 nan 8.190 nan 0.000 0.442 35 E N 4.379 124.530 120.200 -0.083 0.000 2.244 35 E HA 0.505 4.855 4.350 0.000 0.000 0.260 35 E C -1.343 175.211 176.600 -0.077 0.000 0.884 35 E CA -0.401 55.868 56.400 -0.219 0.000 0.777 35 E CB 2.427 31.951 29.700 -0.292 0.000 1.197 35 E HN 0.511 nan 8.360 nan 0.000 0.416 36 I N 2.756 123.258 120.570 -0.114 0.000 2.330 36 I HA 0.177 4.347 4.170 0.000 0.000 0.289 36 I C 0.160 176.244 176.117 -0.056 0.000 1.001 36 I CA -0.453 60.811 61.300 -0.060 0.000 1.193 36 I CB 1.196 39.151 38.000 -0.075 0.000 1.345 36 I HN 0.497 nan 8.210 nan 0.000 0.461 37 E N 6.004 126.204 120.200 0.000 0.000 2.197 37 E HA 0.367 4.718 4.350 0.000 0.000 0.281 37 E C -0.471 176.123 176.600 -0.009 0.000 0.995 37 E CA -0.563 55.840 56.400 0.004 0.000 0.808 37 E CB 1.327 31.067 29.700 0.068 0.000 1.093 37 E HN 0.663 nan 8.360 nan 0.000 0.394 38 T N 1.446 115.991 114.554 -0.015 0.000 2.912 38 T HA 0.220 4.570 4.350 0.000 0.000 0.280 38 T C 0.975 175.674 174.700 -0.002 0.000 0.989 38 T CA -0.819 61.273 62.100 -0.013 0.000 0.995 38 T CB 1.337 70.198 68.868 -0.013 0.000 1.077 38 T HN 0.459 nan 8.240 nan 0.000 0.531 39 E N 0.697 120.896 120.200 -0.001 0.000 2.153 39 E HA -0.151 4.199 4.350 0.000 0.000 0.194 39 E C 2.009 178.613 176.600 0.006 0.000 0.988 39 E CA 1.497 57.899 56.400 0.003 0.000 0.811 39 E CB -0.135 29.566 29.700 0.002 0.000 0.746 39 E HN 0.965 nan 8.360 nan 0.000 0.466 40 E N -0.580 119.625 120.200 0.008 0.000 2.427 40 E HA 0.020 4.370 4.350 0.000 0.000 0.196 40 E C 1.206 177.812 176.600 0.010 0.000 1.028 40 E CA 0.793 57.199 56.400 0.010 0.000 0.864 40 E CB 0.189 29.898 29.700 0.016 0.000 0.813 40 E HN 0.189 nan 8.360 nan 0.000 0.514 41 G N 1.079 109.883 108.800 0.007 0.000 2.253 41 G HA2 -0.214 3.746 3.960 0.000 0.000 0.209 41 G HA3 -0.214 3.746 3.960 0.000 0.000 0.209 41 G C 0.205 175.108 174.900 0.006 0.000 0.997 41 G CA -0.026 45.078 45.100 0.007 0.000 0.640 41 G HN 0.158 nan 8.290 nan 0.000 0.496 42 L N 1.348 122.574 121.223 0.006 0.000 2.456 42 L HA 0.524 4.864 4.340 0.000 0.000 0.272 42 L C 0.279 177.140 176.870 -0.014 0.000 1.189 42 L CA -0.299 54.544 54.840 0.005 0.000 0.846 42 L CB 1.318 43.380 42.059 0.005 0.000 1.111 42 L HN -0.018 nan 8.230 nan 0.000 0.475 43 V N 1.952 121.857 119.914 -0.014 0.000 2.483 43 V HA 0.503 4.624 4.120 0.000 0.000 0.297 43 V C 0.424 176.470 176.094 -0.081 0.000 1.027 43 V CA -0.564 61.689 62.300 -0.078 0.000 0.855 43 V CB 1.610 33.358 31.823 -0.125 0.000 0.995 43 V HN 0.880 nan 8.190 nan 0.000 0.424 44 G N 3.054 111.786 108.800 -0.114 0.000 2.367 44 G HA2 0.605 4.565 3.960 0.000 0.000 0.314 44 G HA3 0.605 4.565 3.960 0.000 0.000 0.314 44 G C -1.372 173.446 174.900 -0.136 0.000 1.130 44 G CA -0.328 44.746 45.100 -0.042 0.000 0.864 44 G HN 0.515 nan 8.290 nan 0.000 0.486 45 Y N 0.121 120.415 120.300 -0.010 0.000 2.361 45 Y HA 0.617 5.167 4.550 0.000 0.000 0.332 45 Y C 0.894 176.796 175.900 0.003 0.000 1.101 45 Y CA -0.065 58.035 58.100 0.001 0.000 1.137 45 Y CB 2.564 41.024 38.460 0.000 0.000 1.207 45 Y HN 0.762 nan 8.280 nan 0.000 0.463 46 G N 1.445 110.324 108.800 0.132 0.000 2.690 46 G HA2 0.586 4.546 3.960 0.000 0.000 0.291 46 G HA3 0.586 4.546 3.960 0.000 0.000 0.291 46 G C -2.068 172.876 174.900 0.073 0.000 1.403 46 G CA -0.771 44.381 45.100 0.086 0.000 0.864 46 G HN 0.527 nan 8.290 nan 0.000 0.480 47 E N -0.745 119.485 120.200 0.051 0.000 2.366 47 E HA 0.608 4.958 4.350 0.000 0.000 0.278 47 E C -0.807 175.800 176.600 0.013 0.000 0.923 47 E CA -1.055 55.364 56.400 0.031 0.000 0.761 47 E CB 2.126 31.841 29.700 0.026 0.000 1.231 47 E HN 0.815 nan 8.360 nan 0.000 0.443 48 G N 1.451 110.251 108.800 -0.000 0.000 2.728 48 G HA2 0.547 4.507 3.960 0.000 0.000 0.296 48 G HA3 0.547 4.507 3.960 0.000 0.000 0.296 48 G C -0.518 174.362 174.900 -0.033 0.000 1.401 48 G CA -0.537 44.553 45.100 -0.016 0.000 1.007 48 G HN 0.431 nan 8.290 nan 0.000 0.527 49 G N 3.860 112.632 108.800 -0.046 0.000 2.504 49 G HA2 0.623 4.583 3.960 0.000 0.000 0.326 49 G HA3 0.623 4.583 3.960 0.000 0.000 0.326 49 G C -2.406 172.448 174.900 -0.077 0.000 1.073 49 G CA -1.277 43.788 45.100 -0.059 0.000 1.030 49 G HN 0.437 nan 8.290 nan 0.000 0.448 50 P HA 0.281 nan 4.420 nan 0.000 0.286 50 P C 0.108 177.331 177.300 -0.129 0.000 1.269 50 P CA -0.171 62.876 63.100 -0.089 0.000 0.787 50 P CB 2.090 33.748 31.700 -0.071 0.000 0.920 51 G N 3.516 112.228 108.800 -0.147 0.000 2.955 51 G HA2 0.205 4.165 3.960 0.000 0.000 0.336 51 G HA3 0.205 4.165 3.960 0.000 0.000 0.336 51 G C 0.814 175.567 174.900 -0.244 0.000 1.264 51 G CA -0.536 44.401 45.100 -0.272 0.000 1.096 51 G HN 0.566 nan 8.290 nan 0.000 0.486 52 I N 2.325 122.746 120.570 -0.248 0.000 2.185 52 I HA -0.216 3.954 4.170 0.000 0.000 0.246 52 I C 2.065 178.182 176.117 -0.000 0.000 1.088 52 I CA 1.578 62.820 61.300 -0.098 0.000 1.347 52 I CB 0.138 38.104 38.000 -0.058 0.000 1.041 52 I HN 0.623 nan 8.210 nan 0.000 0.415 53 F N -1.249 118.734 119.950 0.056 0.000 2.773 53 F HA 0.251 4.778 4.527 0.000 0.000 0.304 53 F C 1.439 177.284 175.800 0.074 0.000 1.129 53 F CA -0.289 57.743 58.000 0.054 0.000 1.378 53 F CB -0.258 38.761 39.000 0.031 0.000 1.095 53 F HN -0.106 nan 8.300 nan 0.000 0.565 54 I N 0.663 121.370 120.570 0.228 0.000 3.366 54 I HA -0.012 4.159 4.170 0.000 0.000 0.267 54 I C 2.212 178.511 176.117 0.304 0.000 1.149 54 I CA 1.478 62.927 61.300 0.249 0.000 1.436 54 I CB -0.690 37.375 38.000 0.110 0.000 1.379 54 I HN 0.278 nan 8.210 nan 0.000 0.460 55 T N -2.536 112.157 114.554 0.232 0.000 2.971 55 T HA 0.347 4.697 4.350 0.000 0.000 0.252 55 T C 1.532 176.456 174.700 0.373 0.000 1.022 55 T CA 0.778 63.126 62.100 0.414 0.000 0.980 55 T CB 0.927 69.954 68.868 0.266 0.000 1.044 55 T HN 0.465 nan 8.240 nan 0.000 0.501 56 G N 1.347 110.272 108.800 0.209 0.000 2.225 56 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 56 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 56 G C -0.155 174.822 174.900 0.127 0.000 0.988 56 G CA 0.073 45.273 45.100 0.168 0.000 0.625 56 G HN 0.660 nan 8.290 nan 0.000 0.527 57 E N 1.492 121.758 120.200 0.109 0.000 2.373 57 E HA 0.477 4.827 4.350 0.000 0.000 0.267 57 E C 0.798 177.393 176.600 -0.008 0.000 1.032 57 E CA 0.649 57.072 56.400 0.038 0.000 0.889 57 E CB 0.705 30.396 29.700 -0.015 0.000 0.984 57 E HN 0.466 nan 8.360 nan 0.000 0.425 58 T N -0.441 114.104 114.554 -0.015 0.000 2.942 58 T HA 0.240 4.590 4.350 0.000 0.000 0.289 58 T C 0.606 175.283 174.700 -0.039 0.000 1.044 58 T CA -0.919 61.165 62.100 -0.027 0.000 1.023 58 T CB 1.145 70.005 68.868 -0.013 0.000 1.123 58 T HN 0.309 nan 8.240 nan 0.000 0.512 59 L N 1.559 122.759 121.223 -0.039 0.000 2.056 59 L HA 0.202 4.542 4.340 0.000 0.000 0.207 59 L C 2.713 179.559 176.870 -0.040 0.000 1.078 59 L CA 2.364 57.181 54.840 -0.040 0.000 0.749 59 L CB -1.401 40.638 42.059 -0.033 0.000 0.901 59 L HN 0.943 nan 8.230 nan 0.000 0.433 60 A N -0.510 122.291 122.820 -0.033 0.000 1.877 60 A HA -0.084 4.236 4.320 0.000 0.000 0.216 60 A C 2.339 179.895 177.584 -0.046 0.000 1.186 60 A CA 1.628 53.644 52.037 -0.034 0.000 0.620 60 A CB -1.604 17.381 19.000 -0.024 0.000 0.822 60 A HN 0.510 nan 8.150 nan 0.000 0.443 61 G N -1.407 107.367 108.800 -0.043 0.000 2.408 61 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 61 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 61 G C 1.552 176.399 174.900 -0.089 0.000 1.150 61 G CA 1.617 46.684 45.100 -0.055 0.000 0.776 61 G HN 0.436 nan 8.290 nan 0.000 0.542 62 T N 1.372 115.876 114.554 -0.083 0.000 2.777 62 T HA -0.021 4.330 4.350 0.000 0.000 0.266 62 T C 2.434 177.063 174.700 -0.119 0.000 1.040 62 T CA 0.837 62.875 62.100 -0.104 0.000 1.141 62 T CB -0.200 68.623 68.868 -0.076 0.000 0.868 62 T HN 0.145 nan 8.240 nan 0.000 0.444 63 L N 0.676 121.846 121.223 -0.088 0.000 2.017 63 L HA -0.118 4.222 4.340 0.000 0.000 0.208 63 L C 2.813 179.616 176.870 -0.111 0.000 1.073 63 L CA 1.516 56.307 54.840 -0.082 0.000 0.745 63 L CB -0.494 41.532 42.059 -0.056 0.000 0.894 63 L HN 0.342 nan 8.230 nan 0.000 0.432 64 E N -0.292 119.840 120.200 -0.114 0.000 2.051 64 E HA -0.218 4.132 4.350 0.000 0.000 0.192 64 E C 2.009 178.485 176.600 -0.207 0.000 0.991 64 E CA 1.955 58.279 56.400 -0.127 0.000 0.799 64 E CB 0.074 29.713 29.700 -0.101 0.000 0.748 64 E HN 0.416 nan 8.360 nan 0.000 0.449 65 T N 1.362 115.745 114.554 -0.285 0.000 2.746 65 T HA -0.139 4.211 4.350 0.000 0.000 0.267 65 T C 1.921 176.160 174.700 -0.770 0.000 1.039 65 T CA 1.325 63.099 62.100 -0.544 0.000 1.142 65 T CB -0.206 68.327 68.868 -0.559 0.000 0.866 65 T HN 0.195 nan 8.240 nan 0.000 0.444 66 I N 0.775 121.072 120.570 -0.455 0.000 2.208 66 I HA -0.180 3.990 4.170 0.000 0.000 0.245 66 I C 2.698 178.721 176.117 -0.156 0.000 1.097 66 I CA 1.392 62.538 61.300 -0.256 0.000 1.363 66 I CB -0.360 37.581 38.000 -0.097 0.000 1.051 66 I HN 0.309 nan 8.210 nan 0.000 0.413 67 E N 0.803 120.909 120.200 -0.157 0.000 2.110 67 E HA -0.192 4.158 4.350 0.000 0.000 0.193 67 E C 2.325 178.874 176.600 -0.086 0.000 0.988 67 E CA 1.011 57.350 56.400 -0.101 0.000 0.804 67 E CB 0.028 29.673 29.700 -0.091 0.000 0.745 67 E HN 0.446 nan 8.360 nan 0.000 0.458 68 L N -0.172 120.967 121.223 -0.140 0.000 2.056 68 L HA -0.161 4.179 4.340 0.000 0.000 0.207 68 L C 2.219 179.136 176.870 0.078 0.000 1.078 68 L CA 0.674 55.472 54.840 -0.070 0.000 0.749 68 L CB -0.434 41.549 42.059 -0.127 0.000 0.901 68 L HN 0.161 nan 8.230 nan 0.000 0.433 69 F N 0.753 120.668 119.950 -0.059 0.000 2.102 69 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 69 F C 2.596 178.348 175.800 -0.079 0.000 1.105 69 F CA 1.031 58.988 58.000 -0.071 0.000 1.239 69 F CB -1.760 37.190 39.000 -0.083 0.000 0.991 69 F HN 0.028 nan 8.300 nan 0.000 0.474 70 G N -0.535 108.338 108.800 0.122 0.000 2.469 70 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 70 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 70 G C 1.604 176.494 174.900 -0.017 0.000 1.150 70 G CA 0.668 45.776 45.100 0.014 0.000 0.763 70 G HN 0.258 nan 8.290 nan 0.000 0.561 71 Q N 0.202 119.995 119.800 -0.011 0.000 2.230 71 Q HA 0.103 4.443 4.340 0.000 0.000 0.202 71 Q C 2.827 178.822 176.000 -0.009 0.000 0.963 71 Q CA 1.161 56.951 55.803 -0.022 0.000 0.866 71 Q CB -0.397 28.328 28.738 -0.022 0.000 0.931 71 Q HN 0.491 nan 8.270 nan 0.000 0.452 72 A N 0.931 123.761 122.820 0.016 0.000 2.119 72 A HA -0.017 4.303 4.320 0.000 0.000 0.216 72 A C 1.825 179.397 177.584 -0.021 0.000 1.152 72 A CA 0.618 52.661 52.037 0.009 0.000 0.708 72 A CB -0.379 18.645 19.000 0.040 0.000 0.805 72 A HN 0.453 nan 8.150 nan 0.000 0.460 73 I N -3.601 116.950 120.570 -0.032 0.000 4.018 73 I HA 0.370 4.540 4.170 0.000 0.000 0.337 73 I C -0.075 176.010 176.117 -0.053 0.000 1.327 73 I CA -0.464 60.801 61.300 -0.058 0.000 1.100 73 I CB -0.048 37.899 38.000 -0.087 0.000 1.025 73 I HN -0.051 nan 8.210 nan 0.000 0.396 74 I N 3.512 124.055 120.570 -0.045 0.000 2.752 74 I HA 0.094 4.265 4.170 0.000 0.000 0.289 74 I C 1.528 177.623 176.117 -0.036 0.000 1.197 74 I CA 1.601 62.875 61.300 -0.044 0.000 1.432 74 I CB 0.412 38.386 38.000 -0.043 0.000 1.359 74 I HN 0.585 nan 8.210 nan 0.000 0.571 75 G N 5.128 113.908 108.800 -0.033 0.000 2.217 75 G HA2 -0.226 3.735 3.960 0.000 0.000 0.246 75 G HA3 -0.226 3.735 3.960 0.000 0.000 0.246 75 G C 0.173 175.058 174.900 -0.026 0.000 0.990 75 G CA -0.429 44.656 45.100 -0.026 0.000 0.627 75 G HN 0.449 nan 8.290 nan 0.000 0.522 76 L N 0.550 121.751 121.223 -0.036 0.000 2.439 76 L HA 0.460 4.800 4.340 0.000 0.000 0.259 76 L C 0.576 177.426 176.870 -0.033 0.000 1.129 76 L CA -0.999 53.818 54.840 -0.038 0.000 0.803 76 L CB 0.740 42.764 42.059 -0.058 0.000 1.161 76 L HN 0.178 nan 8.230 nan 0.000 0.462 77 N N 1.263 119.952 118.700 -0.018 0.000 2.455 77 N HA 0.198 4.938 4.740 0.000 0.000 0.280 77 N C -2.052 173.438 175.510 -0.034 0.000 1.055 77 N CA -1.886 51.170 53.050 0.011 0.000 0.961 77 N CB 1.890 40.417 38.487 0.067 0.000 1.121 77 N HN 0.197 nan 8.380 nan 0.000 0.476 78 P HA -0.040 nan 4.420 nan 0.000 0.219 78 P C 0.705 177.812 177.300 -0.320 0.000 1.146 78 P CA 1.079 64.035 63.100 -0.241 0.000 0.808 78 P CB 0.037 31.546 31.700 -0.318 0.000 0.779 79 F N -1.356 118.521 119.950 -0.122 0.000 2.502 79 F HA -0.017 4.510 4.527 0.000 0.000 0.298 79 F C 1.399 177.128 175.800 -0.117 0.000 1.111 79 F CA 0.721 58.647 58.000 -0.123 0.000 1.445 79 F CB -0.786 38.168 39.000 -0.077 0.000 1.081 79 F HN -0.124 nan 8.300 nan 0.000 0.558 80 N N 1.312 120.037 118.700 0.041 0.000 3.254 80 N HA -0.024 4.716 4.740 0.000 0.000 0.308 80 N C 1.336 176.796 175.510 -0.083 0.000 1.281 80 N CA 0.103 53.149 53.050 -0.007 0.000 1.212 80 N CB -0.462 38.018 38.487 -0.012 0.000 1.478 80 N HN 0.178 nan 8.380 nan 0.000 0.548 81 I N 0.519 121.019 120.570 -0.118 0.000 2.454 81 I HA -0.144 4.026 4.170 0.000 0.000 0.254 81 I C 1.798 177.790 176.117 -0.209 0.000 1.156 81 I CA 1.284 62.470 61.300 -0.190 0.000 1.433 81 I CB 0.157 38.017 38.000 -0.233 0.000 1.082 81 I HN 0.274 nan 8.210 nan 0.000 0.432 82 E N 0.609 120.728 120.200 -0.135 0.000 2.051 82 E HA -0.293 4.057 4.350 0.000 0.000 0.192 82 E C 2.142 178.694 176.600 -0.080 0.000 0.991 82 E CA 1.390 57.727 56.400 -0.104 0.000 0.799 82 E CB -0.325 29.379 29.700 0.007 0.000 0.748 82 E HN 0.543 nan 8.360 nan 0.000 0.449 83 K N 0.742 121.100 120.400 -0.069 0.000 2.155 83 K HA -0.046 4.274 4.320 0.000 0.000 0.203 83 K C 2.273 178.807 176.600 -0.110 0.000 1.052 83 K CA 0.494 56.741 56.287 -0.067 0.000 0.948 83 K CB -0.051 32.417 32.500 -0.053 0.000 0.728 83 K HN 0.010 nan 8.250 nan 0.000 0.448 84 I N 0.743 121.220 120.570 -0.155 0.000 2.208 84 I HA -0.312 3.858 4.170 0.000 0.000 0.245 84 I C 2.333 178.251 176.117 -0.331 0.000 1.097 84 I CA 1.215 62.370 61.300 -0.242 0.000 1.363 84 I CB -0.325 37.510 38.000 -0.275 0.000 1.051 84 I HN 0.339 nan 8.210 nan 0.000 0.413 85 H N 0.014 118.926 119.070 -0.262 0.000 2.395 85 H HA -0.153 4.403 4.556 0.000 0.000 0.299 85 H C 2.092 177.313 175.328 -0.179 0.000 1.070 85 H CA 1.434 57.337 56.048 -0.243 0.000 1.356 85 H CB 0.026 29.634 29.762 -0.256 0.000 1.401 85 H HN 0.448 nan 8.280 nan 0.000 0.524 86 E N 0.789 120.967 120.200 -0.037 0.000 2.058 86 E HA -0.132 4.218 4.350 0.000 0.000 0.194 86 E C 2.280 178.839 176.600 -0.068 0.000 0.997 86 E CA 1.266 57.647 56.400 -0.031 0.000 0.801 86 E CB 0.173 29.858 29.700 -0.025 0.000 0.746 86 E HN 0.094 nan 8.360 nan 0.000 0.450 87 V N 1.169 121.013 119.914 -0.117 0.000 2.261 87 V HA -0.310 3.810 4.120 0.000 0.000 0.246 87 V C 2.516 178.501 176.094 -0.181 0.000 1.047 87 V CA 2.161 64.386 62.300 -0.125 0.000 1.015 87 V CB -0.461 31.279 31.823 -0.140 0.000 0.642 87 V HN 0.395 nan 8.190 nan 0.000 0.446 88 M N -0.439 118.925 119.600 -0.393 0.000 2.117 88 M HA -0.184 4.296 4.480 0.000 0.000 0.262 88 M C 1.931 178.097 176.300 -0.224 0.000 1.065 88 M CA 1.782 56.661 55.300 -0.702 0.000 1.114 88 M CB -0.716 31.117 32.600 -1.279 0.000 1.361 88 M HN 0.313 nan 8.290 nan 0.000 0.408 89 D N 0.417 120.749 120.400 -0.114 0.000 2.178 89 D HA -0.126 4.514 4.640 0.000 0.000 0.202 89 D C 1.861 178.189 176.300 0.046 0.000 0.974 89 D CA 1.143 55.153 54.000 0.017 0.000 0.841 89 D CB -0.203 40.622 40.800 0.042 0.000 0.953 89 D HN 0.345 nan 8.370 nan 0.000 0.478 90 K N 0.275 120.688 120.400 0.022 0.000 2.155 90 K HA 0.007 4.327 4.320 0.000 0.000 0.203 90 K C 2.098 178.740 176.600 0.070 0.000 1.052 90 K CA 0.454 56.764 56.287 0.039 0.000 0.948 90 K CB 0.075 32.587 32.500 0.020 0.000 0.728 90 K HN 0.056 nan 8.250 nan 0.000 0.448 91 I N -0.110 120.521 120.570 0.103 0.000 2.233 91 I HA -0.128 4.042 4.170 0.000 0.000 0.243 91 I C 1.027 177.254 176.117 0.183 0.000 1.093 91 I CA 0.521 61.922 61.300 0.167 0.000 1.380 91 I CB 0.174 38.354 38.000 0.301 0.000 1.067 91 I HN 0.031 nan 8.210 nan 0.000 0.413 92 S N -0.498 115.347 115.700 0.242 0.000 2.532 92 S HA 0.601 5.071 4.470 0.000 0.000 0.299 92 S C 0.455 175.167 174.600 0.186 0.000 1.105 92 S CA -0.398 57.926 58.200 0.207 0.000 1.018 92 S CB 1.842 65.193 63.200 0.251 0.000 1.021 92 S HN 0.202 nan 8.310 nan 0.000 0.483 93 A N 3.609 126.531 122.820 0.171 0.000 2.119 93 A HA 0.394 4.714 4.320 0.000 0.000 0.216 93 A C 0.185 177.950 177.584 0.302 0.000 1.152 93 A CA 0.496 52.644 52.037 0.185 0.000 0.708 93 A CB -0.228 18.856 19.000 0.141 0.000 0.805 93 A HN 0.957 nan 8.150 nan 0.000 0.460 94 F N -1.752 118.260 119.950 0.103 0.000 2.881 94 F HA 0.498 5.025 4.527 -0.000 0.000 0.348 94 F C -0.659 175.213 175.800 0.120 0.000 1.240 94 F CA -0.300 57.768 58.000 0.112 0.000 1.130 94 F CB 1.007 40.059 39.000 0.088 0.000 1.417 94 F HN 0.161 nan 8.300 nan 0.000 0.585 95 A N 7.267 129.827 122.820 -0.433 0.000 3.134 95 A HA 0.361 4.681 4.320 0.000 0.000 0.237 95 A C -2.569 174.872 177.584 -0.238 0.000 1.233 95 A CA -0.474 51.365 52.037 -0.330 0.000 1.112 95 A CB -0.189 18.773 19.000 -0.062 0.000 1.365 95 A HN 0.372 nan 8.150 nan 0.000 0.796 96 P HA -0.161 nan 4.420 nan 0.000 0.218 96 P C 1.541 178.789 177.300 -0.087 0.000 1.149 96 P CA 1.807 64.804 63.100 -0.172 0.000 0.817 96 P CB 0.263 31.851 31.700 -0.186 0.000 0.785 97 A N 0.733 123.483 122.820 -0.117 0.000 1.873 97 A HA 0.010 4.330 4.320 0.000 0.000 0.215 97 A C 2.540 180.115 177.584 -0.015 0.000 1.186 97 A CA 2.022 54.019 52.037 -0.066 0.000 0.616 97 A CB -1.511 17.440 19.000 -0.082 0.000 0.823 97 A HN 0.225 nan 8.150 nan 0.000 0.442 98 A N 0.057 122.874 122.820 -0.005 0.000 1.877 98 A HA -0.161 4.159 4.320 0.000 0.000 0.216 98 A C 2.108 179.839 177.584 0.245 0.000 1.186 98 A CA 1.806 53.881 52.037 0.064 0.000 0.620 98 A CB -0.468 18.491 19.000 -0.069 0.000 0.822 98 A HN 0.537 nan 8.150 nan 0.000 0.443 99 K N -0.230 120.335 120.400 0.276 0.000 2.097 99 K HA -0.043 4.277 4.320 0.000 0.000 0.206 99 K C 2.253 178.890 176.600 0.062 0.000 1.049 99 K CA 1.079 57.445 56.287 0.133 0.000 0.933 99 K CB -0.321 32.223 32.500 0.073 0.000 0.717 99 K HN 0.439 nan 8.250 nan 0.000 0.442 100 A N 1.640 124.506 122.820 0.076 0.000 1.930 100 A HA -0.081 4.240 4.320 0.000 0.000 0.217 100 A C 2.392 180.011 177.584 0.059 0.000 1.175 100 A CA 1.687 53.766 52.037 0.070 0.000 0.627 100 A CB -0.599 18.421 19.000 0.034 0.000 0.815 100 A HN 0.320 nan 8.150 nan 0.000 0.443 101 A N -0.042 122.809 122.820 0.052 0.000 1.902 101 A HA -0.059 4.261 4.320 0.000 0.000 0.217 101 A C 2.024 179.633 177.584 0.043 0.000 1.181 101 A CA 1.631 53.696 52.037 0.046 0.000 0.623 101 A CB -0.427 18.596 19.000 0.039 0.000 0.818 101 A HN 0.404 nan 8.150 nan 0.000 0.443 102 I N 0.330 120.924 120.570 0.040 0.000 2.233 102 I HA -0.169 4.001 4.170 0.000 0.000 0.243 102 I C 2.331 178.423 176.117 -0.040 0.000 1.093 102 I CA 1.703 62.995 61.300 -0.013 0.000 1.380 102 I CB -1.319 36.645 38.000 -0.059 0.000 1.067 102 I HN 0.475 nan 8.210 nan 0.000 0.413 103 D N 1.492 121.875 120.400 -0.027 0.000 2.106 103 D HA -0.222 4.418 4.640 0.000 0.000 0.191 103 D C 2.283 178.710 176.300 0.212 0.000 0.997 103 D CA 1.634 55.690 54.000 0.092 0.000 0.834 103 D CB -0.040 40.904 40.800 0.240 0.000 0.956 103 D HN 0.320 nan 8.370 nan 0.000 0.448 104 I N 1.171 121.835 120.570 0.157 0.000 2.208 104 I HA -0.267 3.903 4.170 0.000 0.000 0.245 104 I C 2.764 178.952 176.117 0.118 0.000 1.097 104 I CA 1.213 62.601 61.300 0.148 0.000 1.363 104 I CB -0.321 37.729 38.000 0.083 0.000 1.051 104 I HN 0.028 nan 8.210 nan 0.000 0.413 105 A N -0.338 122.519 122.820 0.061 0.000 1.972 105 A HA -0.220 4.100 4.320 0.000 0.000 0.219 105 A C 2.420 179.986 177.584 -0.030 0.000 1.169 105 A CA 1.706 53.754 52.037 0.019 0.000 0.635 105 A CB -1.120 17.869 19.000 -0.018 0.000 0.810 105 A HN 0.550 nan 8.150 nan 0.000 0.446 106 C N -2.352 116.912 119.300 -0.060 0.000 2.446 106 C HA -0.054 4.406 4.460 0.000 0.000 0.277 106 C C 2.445 177.283 174.990 -0.253 0.000 1.275 106 C CA 0.838 59.742 59.018 -0.191 0.000 1.727 106 C CB -1.576 26.011 27.740 -0.255 0.000 2.010 106 C HN 0.722 nan 8.230 nan 0.000 0.486 107 Y N 0.778 121.011 120.300 -0.112 0.000 2.314 107 Y HA -0.146 4.404 4.550 0.000 0.000 0.293 107 Y C 2.282 178.104 175.900 -0.130 0.000 1.129 107 Y CA 1.826 59.857 58.100 -0.114 0.000 1.201 107 Y CB -0.363 38.069 38.460 -0.047 0.000 0.999 107 Y HN 0.317 nan 8.280 nan 0.000 0.541 108 D N 0.221 120.647 120.400 0.044 0.000 2.097 108 D HA -0.168 4.472 4.640 0.000 0.000 0.195 108 D C 2.034 178.304 176.300 -0.049 0.000 0.989 108 D CA 1.296 55.297 54.000 0.001 0.000 0.827 108 D CB -0.260 40.572 40.800 0.052 0.000 0.966 108 D HN 0.277 nan 8.370 nan 0.000 0.456 109 L N -0.309 120.853 121.223 -0.102 0.000 2.046 109 L HA -0.159 4.181 4.340 0.000 0.000 0.208 109 L C 2.763 179.481 176.870 -0.255 0.000 1.077 109 L CA 0.858 55.606 54.840 -0.153 0.000 0.747 109 L CB -0.351 41.595 42.059 -0.188 0.000 0.896 109 L HN 0.151 nan 8.230 nan 0.000 0.432 110 M N -0.751 118.592 119.600 -0.429 0.000 2.080 110 M HA -0.157 4.323 4.480 0.000 0.000 0.260 110 M C 2.345 178.578 176.300 -0.112 0.000 1.068 110 M CA 2.018 56.935 55.300 -0.639 0.000 1.109 110 M CB -0.979 31.225 32.600 -0.660 0.000 1.342 110 M HN 0.367 nan 8.290 nan 0.000 0.405 111 G N -0.252 108.512 108.800 -0.060 0.000 2.421 111 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 111 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 111 G C 1.392 176.295 174.900 0.006 0.000 1.171 111 G CA 0.576 45.671 45.100 -0.009 0.000 0.775 111 G HN 0.498 nan 8.290 nan 0.000 0.543 112 Q N -0.231 119.563 119.800 -0.010 0.000 2.124 112 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 112 Q C 2.499 178.522 176.000 0.040 0.000 0.977 112 Q CA 1.486 57.295 55.803 0.011 0.000 0.850 112 Q CB -0.113 28.630 28.738 0.008 0.000 0.901 112 Q HN 0.352 nan 8.270 nan 0.000 0.429 113 K N 0.939 121.378 120.400 0.066 0.000 2.062 113 K HA -0.038 4.282 4.320 0.000 0.000 0.205 113 K C 1.676 178.368 176.600 0.154 0.000 1.051 113 K CA 1.378 57.748 56.287 0.139 0.000 0.941 113 K CB -0.326 32.336 32.500 0.270 0.000 0.719 113 K HN 0.145 nan 8.250 nan 0.000 0.440 114 A N 0.192 123.125 122.820 0.189 0.000 2.119 114 A HA -0.001 4.319 4.320 0.000 0.000 0.216 114 A C -0.015 177.606 177.584 0.060 0.000 1.152 114 A CA 0.835 52.949 52.037 0.128 0.000 0.708 114 A CB -0.316 18.778 19.000 0.157 0.000 0.805 114 A HN 0.502 nan 8.150 nan 0.000 0.460 115 Q N -1.671 118.158 119.800 0.049 0.000 2.464 115 Q HA -0.151 4.189 4.340 0.000 0.000 0.304 115 Q C -1.305 174.698 176.000 0.005 0.000 1.401 115 Q CA 0.650 56.467 55.803 0.023 0.000 0.806 115 Q CB -1.869 26.882 28.738 0.021 0.000 1.134 115 Q HN 0.644 nan 8.270 nan 0.000 0.411 116 L N -0.246 120.972 121.223 -0.008 0.000 2.434 116 L HA 0.636 4.976 4.340 0.000 0.000 0.260 116 L C -2.239 174.576 176.870 -0.092 0.000 0.983 116 L CA -2.313 52.496 54.840 -0.051 0.000 0.820 116 L CB 1.992 44.020 42.059 -0.052 0.000 1.361 116 L HN -0.127 nan 8.230 nan 0.000 0.410 117 P HA 0.009 nan 4.420 nan 0.000 0.271 117 P C 0.550 177.708 177.300 -0.238 0.000 1.218 117 P CA -0.416 62.594 63.100 -0.151 0.000 0.780 117 P CB 1.255 32.874 31.700 -0.134 0.000 0.901 118 L N 4.174 125.274 121.223 -0.205 0.000 2.043 118 L HA -0.232 4.108 4.340 0.000 0.000 0.212 118 L C 2.518 179.415 176.870 0.044 0.000 1.075 118 L CA 1.979 56.735 54.840 -0.141 0.000 0.752 118 L CB -2.029 39.816 42.059 -0.355 0.000 0.891 118 L HN 0.445 nan 8.230 nan 0.000 0.432 119 Y N -1.538 118.993 120.300 0.384 0.000 2.384 119 Y HA -0.180 4.370 4.550 0.000 0.000 0.289 119 Y C 2.079 178.063 175.900 0.140 0.000 1.152 119 Y CA 1.205 59.446 58.100 0.234 0.000 1.258 119 Y CB -1.259 37.300 38.460 0.165 0.000 0.979 119 Y HN 0.287 nan 8.280 nan 0.000 0.549 120 Q N 0.688 120.266 119.800 -0.371 0.000 2.297 120 Q HA 0.062 4.402 4.340 0.000 0.000 0.204 120 Q C 2.021 178.018 176.000 -0.006 0.000 0.962 120 Q CA 0.982 56.683 55.803 -0.170 0.000 0.879 120 Q CB 0.008 28.572 28.738 -0.291 0.000 0.947 120 Q HN 0.639 nan 8.270 nan 0.000 0.462 121 L N -0.327 120.908 121.223 0.019 0.000 2.529 121 L HA 0.077 4.417 4.340 0.000 0.000 0.223 121 L C 1.500 178.441 176.870 0.120 0.000 1.113 121 L CA 0.221 55.115 54.840 0.090 0.000 0.861 121 L CB 0.130 42.268 42.059 0.132 0.000 1.012 121 L HN 0.078 nan 8.230 nan 0.000 0.461 122 L N -0.959 120.329 121.223 0.110 0.000 2.769 122 L HA 0.377 4.717 4.340 0.000 0.000 0.240 122 L C 1.236 178.164 176.870 0.097 0.000 1.163 122 L CA 0.488 55.384 54.840 0.092 0.000 0.962 122 L CB 0.337 42.432 42.059 0.060 0.000 1.258 122 L HN 0.337 nan 8.230 nan 0.000 0.513 123 G N -1.134 107.736 108.800 0.118 0.000 3.006 123 G HA2 -0.135 3.825 3.960 0.000 0.000 0.195 123 G HA3 -0.135 3.825 3.960 0.000 0.000 0.195 123 G C 0.954 175.958 174.900 0.175 0.000 1.034 123 G CA -0.157 45.016 45.100 0.121 0.000 0.807 123 G HN 0.295 nan 8.290 nan 0.000 0.469 124 G N -0.311 108.628 108.800 0.232 0.000 2.180 124 G HA2 -0.369 3.591 3.960 0.000 0.000 0.263 124 G HA3 -0.369 3.591 3.960 0.000 0.000 0.263 124 G C 0.999 176.055 174.900 0.260 0.000 0.989 124 G CA 1.441 46.715 45.100 0.289 0.000 0.692 124 G HN 1.390 nan 8.290 nan 0.000 0.526 125 Y N 0.733 121.086 120.300 0.089 0.000 2.165 125 Y HA 0.152 4.702 4.550 0.000 0.000 0.286 125 Y C 1.373 177.273 175.900 0.000 0.000 1.155 125 Y CA 2.057 60.179 58.100 0.037 0.000 1.164 125 Y CB 0.316 38.788 38.460 0.019 0.000 0.978 125 Y HN 0.370 nan 8.280 nan 0.000 0.513 126 D N -2.303 118.087 120.400 -0.017 0.000 2.596 126 D HA 0.132 4.772 4.640 0.000 0.000 0.262 126 D C -0.880 175.181 176.300 -0.400 0.000 1.210 126 D CA -0.341 53.539 54.000 -0.200 0.000 0.873 126 D CB 0.876 41.574 40.800 -0.171 0.000 1.408 126 D HN 0.170 nan 8.370 nan 0.000 0.441 127 N N 0.251 118.644 118.700 -0.510 0.000 2.282 127 N HA 0.096 4.836 4.740 0.000 0.000 0.240 127 N C -0.605 174.587 175.510 -0.528 0.000 1.182 127 N CA -0.196 52.309 53.050 -0.908 0.000 0.874 127 N CB 0.324 38.393 38.487 -0.697 0.000 1.126 127 N HN 0.525 nan 8.380 nan 0.000 0.516 128 Q N -2.072 117.520 119.800 -0.346 0.000 2.633 128 Q HA 0.632 4.972 4.340 0.000 0.000 0.289 128 Q C -2.022 173.888 176.000 -0.151 0.000 0.940 128 Q CA -1.141 54.528 55.803 -0.223 0.000 0.785 128 Q CB 1.810 30.448 28.738 -0.166 0.000 1.467 128 Q HN -0.098 nan 8.270 nan 0.000 0.401 129 V N 1.346 121.198 119.914 -0.104 0.000 2.971 129 V HA 0.642 4.762 4.120 0.000 0.000 0.309 129 V C -1.688 174.390 176.094 -0.027 0.000 1.130 129 V CA -0.838 61.428 62.300 -0.055 0.000 0.964 129 V CB 2.181 33.977 31.823 -0.044 0.000 1.029 129 V HN 0.829 nan 8.190 nan 0.000 0.427 130 I N 4.670 125.236 120.570 -0.006 0.000 2.321 130 I HA 0.450 4.620 4.170 0.000 0.000 0.291 130 I C 0.159 176.312 176.117 0.059 0.000 0.998 130 I CA -0.153 61.153 61.300 0.010 0.000 1.227 130 I CB 1.814 39.812 38.000 -0.003 0.000 1.368 130 I HN 0.698 nan 8.210 nan 0.000 0.466 131 T N 3.761 118.387 114.554 0.121 0.000 2.918 131 T HA 0.355 4.705 4.350 0.000 0.000 0.286 131 T C -0.367 174.521 174.700 0.314 0.000 1.026 131 T CA -0.730 61.483 62.100 0.189 0.000 1.031 131 T CB 1.193 70.192 68.868 0.217 0.000 1.046 131 T HN 0.693 nan 8.240 nan 0.000 0.479 132 D N 2.404 122.951 120.400 0.244 0.000 2.425 132 D HA 0.448 5.088 4.640 0.000 0.000 0.274 132 D C -0.235 176.197 176.300 0.220 0.000 1.242 132 D CA -0.491 53.660 54.000 0.253 0.000 1.060 132 D CB 0.429 41.302 40.800 0.122 0.000 1.112 132 D HN 0.583 nan 8.370 nan 0.000 0.561 133 I N -1.563 118.994 120.570 -0.023 0.000 2.656 133 I HA 0.282 4.453 4.170 0.000 0.000 0.292 133 I C -1.060 174.985 176.117 -0.120 0.000 1.144 133 I CA -0.439 60.745 61.300 -0.193 0.000 1.038 133 I CB 2.010 39.507 38.000 -0.840 0.000 1.244 133 I HN 0.353 nan 8.210 nan 0.000 0.420 134 T N 7.223 121.732 114.554 -0.074 0.000 2.899 134 T HA 0.541 4.891 4.350 0.000 0.000 0.284 134 T C -0.408 174.310 174.700 0.030 0.000 1.004 134 T CA -0.395 61.702 62.100 -0.005 0.000 1.043 134 T CB 1.001 69.884 68.868 0.025 0.000 1.013 134 T HN 0.340 nan 8.240 nan 0.000 0.518 135 L N 1.946 123.227 121.223 0.096 0.000 2.372 135 L HA 0.512 4.852 4.340 0.000 0.000 0.274 135 L C 0.913 177.885 176.870 0.171 0.000 0.988 135 L CA -1.020 53.882 54.840 0.103 0.000 0.833 135 L CB 1.478 43.554 42.059 0.027 0.000 1.236 135 L HN 0.780 nan 8.230 nan 0.000 0.410 136 G N 3.337 112.292 108.800 0.258 0.000 2.527 136 G HA2 0.394 4.354 3.960 0.000 0.000 0.248 136 G HA3 0.394 4.354 3.960 0.000 0.000 0.248 136 G C 0.179 175.038 174.900 -0.068 0.000 1.231 136 G CA -0.585 44.533 45.100 0.031 0.000 0.838 136 G HN 0.507 nan 8.290 nan 0.000 0.570 137 I N 1.293 121.764 120.570 -0.166 0.000 2.919 137 I HA -0.001 4.169 4.170 0.000 0.000 0.303 137 I C 0.552 176.621 176.117 -0.080 0.000 1.221 137 I CA 1.010 62.241 61.300 -0.115 0.000 1.444 137 I CB 0.232 38.144 38.000 -0.147 0.000 1.331 137 I HN 0.472 nan 8.210 nan 0.000 0.572 138 D N 3.550 123.920 120.400 -0.050 0.000 3.010 138 D HA 0.132 4.772 4.640 0.000 0.000 0.353 138 D C -1.178 175.107 176.300 -0.026 0.000 1.415 138 D CA -0.514 53.465 54.000 -0.034 0.000 0.864 138 D CB 1.180 41.967 40.800 -0.021 0.000 1.445 138 D HN 0.266 nan 8.370 nan 0.000 0.516 139 E N 0.874 121.062 120.200 -0.020 0.000 2.373 139 E HA 0.219 4.569 4.350 0.000 0.000 0.267 139 E C -1.662 174.926 176.600 -0.019 0.000 1.032 139 E CA -1.353 55.037 56.400 -0.017 0.000 0.889 139 E CB 0.785 30.477 29.700 -0.013 0.000 0.984 139 E HN 0.153 nan 8.360 nan 0.000 0.425 140 P HA -0.239 nan 4.420 nan 0.000 0.218 140 P C 0.992 178.275 177.300 -0.029 0.000 1.154 140 P CA 1.620 64.702 63.100 -0.029 0.000 0.872 140 P CB 0.189 31.872 31.700 -0.028 0.000 0.790 141 N N -0.993 117.694 118.700 -0.021 0.000 2.270 141 N HA -0.069 4.671 4.740 0.000 0.000 0.181 141 N C 1.505 177.005 175.510 -0.016 0.000 1.016 141 N CA 1.154 54.194 53.050 -0.018 0.000 0.870 141 N CB -1.226 37.254 38.487 -0.012 0.000 0.979 141 N HN 0.076 nan 8.380 nan 0.000 0.431 142 V N 1.779 121.684 119.914 -0.015 0.000 2.307 142 V HA -0.150 3.971 4.120 0.000 0.000 0.245 142 V C 2.700 178.786 176.094 -0.013 0.000 1.045 142 V CA 1.532 63.825 62.300 -0.011 0.000 1.024 142 V CB -0.575 31.242 31.823 -0.009 0.000 0.651 142 V HN 0.166 nan 8.190 nan 0.000 0.449 143 M N 0.159 119.748 119.600 -0.018 0.000 2.086 143 M HA -0.127 4.353 4.480 0.000 0.000 0.261 143 M C 2.440 178.724 176.300 -0.026 0.000 1.067 143 M CA 2.131 57.419 55.300 -0.020 0.000 1.116 143 M CB -0.640 31.945 32.600 -0.024 0.000 1.348 143 M HN 0.386 nan 8.290 nan 0.000 0.407 144 A N -0.019 122.782 122.820 -0.033 0.000 1.940 144 A HA -0.259 4.061 4.320 0.000 0.000 0.219 144 A C 2.014 179.582 177.584 -0.027 0.000 1.176 144 A CA 2.107 54.122 52.037 -0.038 0.000 0.631 144 A CB -0.776 18.199 19.000 -0.041 0.000 0.814 144 A HN 0.505 nan 8.150 nan 0.000 0.446 145 Q N 0.315 120.103 119.800 -0.019 0.000 2.084 145 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 145 Q C 1.826 177.818 176.000 -0.013 0.000 0.978 145 Q CA 2.279 58.074 55.803 -0.013 0.000 0.844 145 Q CB -0.385 28.347 28.738 -0.009 0.000 0.898 145 Q HN 0.664 nan 8.270 nan 0.000 0.426 146 K N -0.289 120.102 120.400 -0.015 0.000 2.211 146 K HA 0.006 4.326 4.320 0.000 0.000 0.203 146 K C 2.001 178.586 176.600 -0.026 0.000 1.050 146 K CA 0.766 57.042 56.287 -0.018 0.000 0.945 146 K CB -0.180 32.312 32.500 -0.014 0.000 0.732 146 K HN 0.298 nan 8.250 nan 0.000 0.451 147 A N 1.237 124.041 122.820 -0.026 0.000 1.865 147 A HA -0.155 4.165 4.320 0.000 0.000 0.217 147 A C 2.349 179.925 177.584 -0.014 0.000 1.191 147 A CA 1.621 53.642 52.037 -0.028 0.000 0.623 147 A CB -0.840 18.140 19.000 -0.033 0.000 0.826 147 A HN 0.064 nan 8.150 nan 0.000 0.444 148 V N 0.580 120.488 119.914 -0.011 0.000 2.380 148 V HA -0.332 3.788 4.120 0.000 0.000 0.251 148 V C 2.390 178.488 176.094 0.007 0.000 1.063 148 V CA 2.422 64.722 62.300 -0.001 0.000 1.055 148 V CB -1.091 30.731 31.823 -0.003 0.000 0.657 148 V HN 0.675 nan 8.190 nan 0.000 0.455 149 E N 0.034 120.234 120.200 -0.000 0.000 2.028 149 E HA -0.197 4.154 4.350 0.000 0.000 0.191 149 E C 2.304 178.915 176.600 0.018 0.000 0.988 149 E CA 1.074 57.476 56.400 0.003 0.000 0.799 149 E CB -0.242 29.453 29.700 -0.009 0.000 0.755 149 E HN 0.484 nan 8.360 nan 0.000 0.447 150 K N 0.900 121.300 120.400 0.000 0.000 2.057 150 K HA -0.098 4.222 4.320 0.000 0.000 0.207 150 K C 2.335 179.038 176.600 0.172 0.000 1.049 150 K CA 0.798 57.098 56.287 0.022 0.000 0.931 150 K CB -0.839 31.576 32.500 -0.143 0.000 0.714 150 K HN 0.065 nan 8.250 nan 0.000 0.440 151 V N 1.990 121.964 119.914 0.100 0.000 2.332 151 V HA -0.234 3.886 4.120 0.000 0.000 0.248 151 V C 2.559 178.699 176.094 0.077 0.000 1.055 151 V CA 1.793 64.155 62.300 0.102 0.000 1.038 151 V CB -0.473 31.380 31.823 0.051 0.000 0.651 151 V HN 0.376 nan 8.190 nan 0.000 0.450 152 K N -0.281 120.152 120.400 0.055 0.000 2.209 152 K HA -0.117 4.203 4.320 0.000 0.000 0.204 152 K C 1.952 178.569 176.600 0.029 0.000 1.048 152 K CA 1.216 57.522 56.287 0.031 0.000 0.940 152 K CB -0.139 32.373 32.500 0.020 0.000 0.729 152 K HN 0.427 nan 8.250 nan 0.000 0.451 153 L N -1.125 120.142 121.223 0.073 0.000 2.395 153 L HA 0.030 4.370 4.340 0.000 0.000 0.218 153 L C 1.353 178.184 176.870 -0.065 0.000 1.130 153 L CA 0.861 55.732 54.840 0.051 0.000 0.826 153 L CB 0.172 42.342 42.059 0.186 0.000 0.941 153 L HN 0.587 nan 8.230 nan 0.000 0.451 154 G N -1.308 107.466 108.800 -0.045 0.000 2.227 154 G HA2 -0.214 3.746 3.960 0.000 0.000 0.168 154 G HA3 -0.214 3.746 3.960 0.000 0.000 0.168 154 G C 0.050 174.825 174.900 -0.207 0.000 1.006 154 G CA -0.759 44.246 45.100 -0.158 0.000 0.684 154 G HN 0.069 nan 8.290 nan 0.000 0.489 155 F N 2.490 122.412 119.950 -0.047 0.000 2.504 155 F HA 0.396 4.923 4.527 0.000 0.000 0.369 155 F C 1.467 177.259 175.800 -0.013 0.000 1.082 155 F CA 0.449 58.431 58.000 -0.029 0.000 1.216 155 F CB 1.081 40.062 39.000 -0.031 0.000 1.108 155 F HN 0.223 nan 8.300 nan 0.000 0.554 156 D N -1.008 119.470 120.400 0.130 0.000 2.360 156 D HA 0.066 4.706 4.640 0.000 0.000 0.210 156 D C 0.003 176.364 176.300 0.101 0.000 1.047 156 D CA 0.181 54.233 54.000 0.087 0.000 0.854 156 D CB 0.087 40.913 40.800 0.043 0.000 0.936 156 D HN 0.303 nan 8.370 nan 0.000 0.514 157 T N 0.407 115.050 114.554 0.148 0.000 2.921 157 T HA 0.544 4.895 4.350 0.000 0.000 0.297 157 T C -0.764 173.999 174.700 0.105 0.000 1.013 157 T CA -0.715 61.452 62.100 0.112 0.000 0.990 157 T CB 1.769 70.701 68.868 0.106 0.000 1.023 157 T HN 0.009 nan 8.240 nan 0.000 0.447 158 L N 2.480 123.735 121.223 0.053 0.000 2.362 158 L HA 0.600 4.940 4.340 0.000 0.000 0.275 158 L C -0.103 176.778 176.870 0.018 0.000 0.998 158 L CA -1.036 53.814 54.840 0.016 0.000 0.820 158 L CB 2.235 44.291 42.059 -0.006 0.000 1.270 158 L HN 0.431 nan 8.230 nan 0.000 0.415 159 K N 3.828 124.237 120.400 0.014 0.000 2.234 159 K HA 0.604 4.925 4.320 0.000 0.000 0.277 159 K C -1.081 175.536 176.600 0.029 0.000 1.038 159 K CA -0.378 55.926 56.287 0.028 0.000 0.888 159 K CB 0.953 33.474 32.500 0.035 0.000 1.091 159 K HN 0.527 nan 8.250 nan 0.000 0.467 160 I N 5.057 125.642 120.570 0.025 0.000 2.362 160 I HA 0.249 4.419 4.170 0.000 0.000 0.289 160 I C -0.070 176.054 176.117 0.011 0.000 0.994 160 I CA -0.999 60.311 61.300 0.018 0.000 1.158 160 I CB 1.524 39.526 38.000 0.003 0.000 1.315 160 I HN 0.383 nan 8.210 nan 0.000 0.451 161 K N 5.995 126.398 120.400 0.004 0.000 2.218 161 K HA 0.643 4.963 4.320 0.000 0.000 0.276 161 K C -0.391 176.178 176.600 -0.052 0.000 1.022 161 K CA -0.314 55.948 56.287 -0.042 0.000 0.946 161 K CB 2.150 34.600 32.500 -0.084 0.000 1.000 161 K HN 0.536 nan 8.250 nan 0.000 0.468 162 V N -2.856 117.010 119.914 -0.079 0.000 3.206 162 V HA 0.889 5.009 4.120 0.000 0.000 0.305 162 V C 0.267 176.291 176.094 -0.116 0.000 1.257 162 V CA -0.257 62.024 62.300 -0.032 0.000 1.057 162 V CB 1.840 33.723 31.823 0.099 0.000 1.075 162 V HN 0.817 nan 8.190 nan 0.000 0.443 163 G N 0.100 108.886 108.800 -0.022 0.000 3.216 163 G HA2 0.002 3.962 3.960 0.000 0.000 0.221 163 G HA3 0.002 3.962 3.960 0.000 0.000 0.221 163 G C 0.455 175.359 174.900 0.007 0.000 0.949 163 G CA 0.906 45.955 45.100 -0.084 0.000 0.952 163 G HN 1.755 nan 8.290 nan 0.000 0.657 164 T N -1.983 112.603 114.554 0.053 0.000 3.044 164 T HA 0.535 4.885 4.350 0.000 0.000 0.255 164 T C 1.175 175.923 174.700 0.080 0.000 1.073 164 T CA 1.112 63.234 62.100 0.036 0.000 1.125 164 T CB 1.172 70.047 68.868 0.012 0.000 0.908 164 T HN 1.721 nan 8.240 nan 0.000 0.480 165 G N 0.994 109.881 108.800 0.144 0.000 2.387 165 G HA2 0.395 4.355 3.960 0.000 0.000 0.309 165 G HA3 0.395 4.355 3.960 0.000 0.000 0.309 165 G C 0.416 175.392 174.900 0.126 0.000 1.641 165 G CA -0.401 44.776 45.100 0.129 0.000 0.904 165 G HN 0.401 nan 8.290 nan 0.000 0.661 166 I N -0.128 120.466 120.570 0.040 0.000 2.229 166 I HA -0.266 3.904 4.170 0.000 0.000 0.250 166 I C 2.443 178.519 176.117 -0.068 0.000 1.096 166 I CA 2.183 63.393 61.300 -0.150 0.000 1.358 166 I CB -0.365 37.437 38.000 -0.329 0.000 1.047 166 I HN 0.658 nan 8.210 nan 0.000 0.422 167 E N 3.284 123.466 120.200 -0.030 0.000 2.005 167 E HA -0.252 4.098 4.350 0.000 0.000 0.198 167 E C 2.311 178.913 176.600 0.003 0.000 1.010 167 E CA 1.764 58.155 56.400 -0.016 0.000 0.825 167 E CB -0.926 28.770 29.700 -0.008 0.000 0.769 167 E HN 0.555 nan 8.360 nan 0.000 0.456 168 A N 2.005 124.836 122.820 0.018 0.000 1.972 168 A HA -0.197 4.123 4.320 0.000 0.000 0.219 168 A C 1.890 179.491 177.584 0.029 0.000 1.169 168 A CA 1.920 53.969 52.037 0.019 0.000 0.635 168 A CB -0.494 18.518 19.000 0.020 0.000 0.810 168 A HN 0.249 nan 8.150 nan 0.000 0.446 169 D N 0.217 120.658 120.400 0.068 0.000 2.097 169 D HA -0.129 4.511 4.640 0.000 0.000 0.195 169 D C 1.879 178.213 176.300 0.057 0.000 0.989 169 D CA 1.312 55.376 54.000 0.108 0.000 0.827 169 D CB -0.400 40.564 40.800 0.274 0.000 0.966 169 D HN 0.536 nan 8.370 nan 0.000 0.456 170 I N 1.418 122.003 120.570 0.025 0.000 2.208 170 I HA -0.259 3.911 4.170 0.000 0.000 0.245 170 I C 2.523 178.615 176.117 -0.042 0.000 1.097 170 I CA 1.019 62.315 61.300 -0.006 0.000 1.363 170 I CB -0.243 37.755 38.000 -0.004 0.000 1.051 170 I HN -0.081 nan 8.210 nan 0.000 0.413 171 A N 0.820 123.626 122.820 -0.024 0.000 1.972 171 A HA -0.190 4.130 4.320 0.000 0.000 0.219 171 A C 2.393 179.937 177.584 -0.067 0.000 1.169 171 A CA 1.353 53.368 52.037 -0.036 0.000 0.635 171 A CB -0.489 18.503 19.000 -0.014 0.000 0.810 171 A HN 0.326 nan 8.150 nan 0.000 0.446 172 R N -0.664 119.806 120.500 -0.050 0.000 2.070 172 R HA -0.092 4.248 4.340 0.000 0.000 0.232 172 R C 2.112 178.348 176.300 -0.107 0.000 1.138 172 R CA 1.607 57.673 56.100 -0.056 0.000 0.936 172 R CB -0.800 29.487 30.300 -0.022 0.000 0.839 172 R HN 0.371 nan 8.270 nan 0.000 0.429 173 V N 2.751 122.589 119.914 -0.126 0.000 2.255 173 V HA -0.352 3.768 4.120 0.000 0.000 0.247 173 V C 2.467 178.322 176.094 -0.399 0.000 1.051 173 V CA 2.394 64.571 62.300 -0.204 0.000 1.018 173 V CB -0.777 30.944 31.823 -0.170 0.000 0.641 173 V HN 0.478 nan 8.190 nan 0.000 0.445 174 K N 1.724 121.766 120.400 -0.595 0.000 2.044 174 K HA -0.226 4.094 4.320 0.000 0.000 0.210 174 K C 2.185 178.572 176.600 -0.356 0.000 1.049 174 K CA 2.096 57.874 56.287 -0.847 0.000 0.927 174 K CB -0.851 31.323 32.500 -0.544 0.000 0.713 174 K HN 0.345 nan 8.250 nan 0.000 0.443 175 A N 1.739 124.437 122.820 -0.203 0.000 1.892 175 A HA -0.149 4.171 4.320 0.000 0.000 0.218 175 A C 2.275 179.791 177.584 -0.113 0.000 1.188 175 A CA 1.950 53.921 52.037 -0.111 0.000 0.631 175 A CB -0.747 18.207 19.000 -0.076 0.000 0.822 175 A HN 0.404 nan 8.150 nan 0.000 0.447 176 I N -1.329 119.158 120.570 -0.138 0.000 2.202 176 I HA -0.221 3.950 4.170 0.000 0.000 0.242 176 I C 2.630 178.658 176.117 -0.148 0.000 1.091 176 I CA 1.594 62.822 61.300 -0.120 0.000 1.368 176 I CB -0.388 37.547 38.000 -0.107 0.000 1.058 176 I HN 0.318 nan 8.210 nan 0.000 0.410 177 R N 2.524 122.893 120.500 -0.219 0.000 2.113 177 R HA -0.218 4.122 4.340 0.000 0.000 0.231 177 R C 1.540 177.697 176.300 -0.237 0.000 1.129 177 R CA 2.052 57.985 56.100 -0.278 0.000 0.915 177 R CB -0.911 29.203 30.300 -0.310 0.000 0.837 177 R HN 0.507 nan 8.270 nan 0.000 0.430 178 E N -0.556 119.570 120.200 -0.122 0.000 2.352 178 E HA 0.104 4.454 4.350 0.000 0.000 0.197 178 E C 0.393 176.980 176.600 -0.022 0.000 1.224 178 E CA 0.490 56.879 56.400 -0.019 0.000 1.118 178 E CB 0.120 29.869 29.700 0.082 0.000 1.198 178 E HN 0.488 nan 8.360 nan 0.000 0.454 179 A N 0.620 123.405 122.820 -0.058 0.000 2.048 179 A HA 0.123 4.443 4.320 0.000 0.000 0.197 179 A C 1.858 179.423 177.584 -0.032 0.000 1.486 179 A CA 0.384 52.399 52.037 -0.036 0.000 1.029 179 A CB 0.444 19.417 19.000 -0.045 0.000 1.101 179 A HN 0.256 nan 8.150 nan 0.000 0.470 180 V N -4.140 115.742 119.914 -0.054 0.000 3.604 180 V HA 0.641 4.761 4.120 0.000 0.000 0.277 180 V C 0.945 177.023 176.094 -0.027 0.000 1.399 180 V CA 0.713 62.993 62.300 -0.034 0.000 1.034 180 V CB -0.366 31.436 31.823 -0.036 0.000 0.824 180 V HN 1.663 nan 8.190 nan 0.000 0.439 181 G N 0.500 109.263 108.800 -0.062 0.000 2.306 181 G HA2 -0.011 3.949 3.960 0.000 0.000 0.262 181 G HA3 -0.011 3.949 3.960 0.000 0.000 0.262 181 G C -0.585 174.234 174.900 -0.135 0.000 1.263 181 G CA -0.014 45.081 45.100 -0.009 0.000 1.088 181 G HN 0.172 nan 8.290 nan 0.000 0.489 182 F N 0.239 120.214 119.950 0.042 0.000 2.856 182 F HA 0.326 4.854 4.527 0.000 0.000 0.338 182 F C 1.644 177.467 175.800 0.039 0.000 1.100 182 F CA 0.188 58.215 58.000 0.046 0.000 1.150 182 F CB 1.048 40.074 39.000 0.044 0.000 1.101 182 F HN 0.307 nan 8.300 nan 0.000 0.548 183 D N 0.500 121.000 120.400 0.167 0.000 2.349 183 D HA 0.104 4.744 4.640 0.000 0.000 0.215 183 D C 0.632 176.979 176.300 0.077 0.000 1.016 183 D CA 0.719 54.787 54.000 0.113 0.000 0.870 183 D CB 0.691 41.541 40.800 0.084 0.000 0.917 183 D HN 0.032 nan 8.370 nan 0.000 0.524 184 I N 1.820 122.423 120.570 0.054 0.000 2.342 184 I HA 0.119 4.289 4.170 0.000 0.000 0.291 184 I C 0.703 176.841 176.117 0.035 0.000 1.010 184 I CA -0.576 60.746 61.300 0.037 0.000 1.308 184 I CB 0.900 38.907 38.000 0.012 0.000 1.400 184 I HN -0.393 nan 8.210 nan 0.000 0.488 185 K N 6.742 127.172 120.400 0.050 0.000 2.298 185 K HA 0.512 4.832 4.320 0.000 0.000 0.280 185 K C -0.800 175.823 176.600 0.039 0.000 1.032 185 K CA -0.310 56.009 56.287 0.053 0.000 0.958 185 K CB 0.971 33.507 32.500 0.060 0.000 0.978 185 K HN 0.435 nan 8.250 nan 0.000 0.472 186 L N 4.556 125.800 121.223 0.035 0.000 2.372 186 L HA 0.408 4.749 4.340 0.000 0.000 0.273 186 L C -0.188 176.706 176.870 0.039 0.000 0.989 186 L CA -0.849 54.005 54.840 0.023 0.000 0.841 186 L CB 1.306 43.361 42.059 -0.005 0.000 1.225 186 L HN 0.607 nan 8.230 nan 0.000 0.414 187 R N 3.953 124.476 120.500 0.039 0.000 2.532 187 R HA 0.829 5.169 4.340 0.000 0.000 0.295 187 R C -1.230 175.094 176.300 0.041 0.000 0.968 187 R CA -0.820 55.307 56.100 0.045 0.000 0.916 187 R CB 1.611 31.937 30.300 0.044 0.000 1.124 187 R HN 0.442 nan 8.270 nan 0.000 0.463 188 L N 1.260 122.513 121.223 0.050 0.000 2.330 188 L HA 0.486 4.826 4.340 0.000 0.000 0.271 188 L C -0.595 176.282 176.870 0.012 0.000 1.013 188 L CA -1.042 53.825 54.840 0.044 0.000 0.816 188 L CB 1.849 43.963 42.059 0.091 0.000 1.287 188 L HN 0.661 nan 8.230 nan 0.000 0.435 189 D N 0.898 121.281 120.400 -0.029 0.000 2.575 189 D HA 0.437 5.077 4.640 0.000 0.000 0.250 189 D C -0.188 176.001 176.300 -0.185 0.000 1.279 189 D CA -0.338 53.616 54.000 -0.077 0.000 0.925 189 D CB 2.281 43.064 40.800 -0.028 0.000 1.261 189 D HN 0.590 nan 8.370 nan 0.000 0.567 190 A N 3.492 126.104 122.820 -0.347 0.000 2.387 190 A HA 0.168 4.488 4.320 0.000 0.000 0.234 190 A C 0.694 178.011 177.584 -0.445 0.000 1.253 190 A CA -0.290 51.386 52.037 -0.602 0.000 0.894 190 A CB -0.688 17.453 19.000 -1.432 0.000 0.963 190 A HN 0.736 nan 8.150 nan 0.000 0.508 191 N N 1.087 119.632 118.700 -0.259 0.000 2.696 191 N HA -0.267 4.473 4.740 0.000 0.000 0.271 191 N C 0.040 175.441 175.510 -0.181 0.000 0.997 191 N CA 0.947 53.895 53.050 -0.170 0.000 0.801 191 N CB -1.158 37.244 38.487 -0.142 0.000 0.913 191 N HN 0.696 nan 8.380 nan 0.000 0.557 192 Q N -3.870 115.819 119.800 -0.186 0.000 2.406 192 Q HA -0.353 3.987 4.340 0.000 0.000 0.236 192 Q C 1.224 177.124 176.000 -0.167 0.000 0.799 192 Q CA 0.948 56.670 55.803 -0.135 0.000 1.286 192 Q CB -1.666 27.037 28.738 -0.059 0.000 1.615 192 Q HN 0.722 nan 8.270 nan 0.000 0.621 193 A N -0.459 122.166 122.820 -0.326 0.000 2.067 193 A HA -0.066 4.254 4.320 0.000 0.000 0.219 193 A C 0.405 177.947 177.584 -0.070 0.000 1.158 193 A CA 0.787 52.659 52.037 -0.275 0.000 0.661 193 A CB -0.016 18.748 19.000 -0.392 0.000 0.801 193 A HN 0.432 nan 8.150 nan 0.000 0.452 194 W N -0.282 121.022 121.300 0.007 0.000 2.578 194 W HA 0.510 5.170 4.660 0.000 0.000 0.353 194 W C 0.502 177.030 176.519 0.016 0.000 1.088 194 W CA -0.628 56.724 57.345 0.012 0.000 1.235 194 W CB 0.070 29.543 29.460 0.022 0.000 1.362 194 W HN 0.128 nan 8.180 nan 0.000 0.592 195 T N -1.434 113.276 114.554 0.260 0.000 2.849 195 T HA 0.258 4.608 4.350 0.000 0.000 0.284 195 T C -1.727 173.065 174.700 0.154 0.000 1.004 195 T CA -1.379 60.804 62.100 0.139 0.000 1.021 195 T CB 1.902 70.812 68.868 0.071 0.000 1.013 195 T HN -0.011 nan 8.240 nan 0.000 0.527 196 P HA -0.120 nan 4.420 nan 0.000 0.213 196 P C 1.469 178.890 177.300 0.201 0.000 1.176 196 P CA 1.530 64.717 63.100 0.144 0.000 0.919 196 P CB 0.050 31.713 31.700 -0.061 0.000 0.791 197 K N -1.047 119.399 120.400 0.076 0.000 2.147 197 K HA -0.139 4.181 4.320 0.000 0.000 0.205 197 K C 1.603 178.243 176.600 0.067 0.000 1.049 197 K CA 1.375 57.736 56.287 0.124 0.000 0.936 197 K CB -0.509 32.008 32.500 0.028 0.000 0.722 197 K HN 0.137 nan 8.250 nan 0.000 0.446 198 D N 0.409 120.825 120.400 0.028 0.000 2.224 198 D HA -0.049 4.591 4.640 0.000 0.000 0.205 198 D C 1.724 177.919 176.300 -0.175 0.000 0.965 198 D CA 0.800 54.758 54.000 -0.069 0.000 0.852 198 D CB 0.005 40.772 40.800 -0.055 0.000 0.947 198 D HN 0.162 nan 8.370 nan 0.000 0.494 199 A N 0.477 123.299 122.820 0.003 0.000 1.873 199 A HA -0.126 4.194 4.320 0.000 0.000 0.215 199 A C 2.476 180.040 177.584 -0.033 0.000 1.186 199 A CA 1.164 53.235 52.037 0.056 0.000 0.616 199 A CB -0.783 18.444 19.000 0.378 0.000 0.823 199 A HN 0.120 nan 8.150 nan 0.000 0.442 200 V N 0.513 120.457 119.914 0.051 0.000 2.255 200 V HA -0.324 3.796 4.120 0.000 0.000 0.247 200 V C 2.573 178.640 176.094 -0.045 0.000 1.051 200 V CA 2.542 64.855 62.300 0.021 0.000 1.018 200 V CB -0.751 31.109 31.823 0.062 0.000 0.641 200 V HN 0.721 nan 8.190 nan 0.000 0.445 201 K N 0.240 120.600 120.400 -0.066 0.000 2.032 201 K HA -0.226 4.094 4.320 0.000 0.000 0.209 201 K C 2.167 178.671 176.600 -0.160 0.000 1.048 201 K CA 1.794 58.024 56.287 -0.095 0.000 0.927 201 K CB -0.384 32.059 32.500 -0.095 0.000 0.712 201 K HN 0.429 nan 8.250 nan 0.000 0.441 202 A N 1.180 123.815 122.820 -0.308 0.000 1.902 202 A HA -0.114 4.206 4.320 0.000 0.000 0.217 202 A C 2.097 179.531 177.584 -0.251 0.000 1.181 202 A CA 1.490 53.265 52.037 -0.436 0.000 0.623 202 A CB -0.527 17.831 19.000 -1.070 0.000 0.818 202 A HN 0.356 nan 8.150 nan 0.000 0.443 203 I N -0.528 119.940 120.570 -0.171 0.000 2.142 203 I HA -0.320 3.850 4.170 0.000 0.000 0.240 203 I C 2.775 178.894 176.117 0.004 0.000 1.078 203 I CA 1.632 62.923 61.300 -0.016 0.000 1.343 203 I CB -0.632 37.396 38.000 0.047 0.000 1.046 203 I HN 0.425 nan 8.210 nan 0.000 0.405 204 Q N 0.732 120.522 119.800 -0.016 0.000 2.197 204 Q HA -0.226 4.114 4.340 0.000 0.000 0.207 204 Q C 2.395 178.396 176.000 0.001 0.000 0.984 204 Q CA 1.666 57.465 55.803 -0.007 0.000 0.869 204 Q CB -0.376 28.351 28.738 -0.019 0.000 0.906 204 Q HN 0.598 nan 8.270 nan 0.000 0.426 205 A N 0.542 123.357 122.820 -0.007 0.000 2.024 205 A HA -0.142 4.178 4.320 0.000 0.000 0.220 205 A C 1.460 179.098 177.584 0.090 0.000 1.164 205 A CA 1.135 53.183 52.037 0.018 0.000 0.643 205 A CB -0.114 18.885 19.000 -0.002 0.000 0.806 205 A HN 0.236 nan 8.150 nan 0.000 0.451 206 L N -0.618 120.684 121.223 0.130 0.000 2.848 206 L HA 0.351 4.691 4.340 0.000 0.000 0.240 206 L C 2.082 179.047 176.870 0.158 0.000 1.232 206 L CA 0.604 55.613 54.840 0.281 0.000 1.031 206 L CB -0.553 41.673 42.059 0.280 0.000 1.338 206 L HN 0.304 nan 8.230 nan 0.000 0.509 207 A N -0.393 122.457 122.820 0.050 0.000 1.883 207 A HA -0.190 4.130 4.320 0.000 0.000 0.217 207 A C 1.808 179.394 177.584 0.004 0.000 1.186 207 A CA 1.923 53.972 52.037 0.021 0.000 0.624 207 A CB -0.265 18.729 19.000 -0.010 0.000 0.822 207 A HN 0.422 nan 8.150 nan 0.000 0.444 208 D N -1.902 118.440 120.400 -0.097 0.000 2.349 208 D HA 0.012 4.652 4.640 0.000 0.000 0.224 208 D C 0.478 176.754 176.300 -0.040 0.000 1.029 208 D CA 0.472 54.399 54.000 -0.121 0.000 0.879 208 D CB -0.086 40.580 40.800 -0.222 0.000 0.906 208 D HN 0.577 nan 8.370 nan 0.000 0.528 209 Y N 0.687 121.082 120.300 0.159 0.000 2.490 209 Y HA 0.066 4.616 4.550 0.000 0.000 0.281 209 Y C 0.742 176.763 175.900 0.201 0.000 1.174 209 Y CA -0.248 57.958 58.100 0.177 0.000 1.295 209 Y CB -0.133 38.368 38.460 0.068 0.000 1.062 209 Y HN -0.035 nan 8.280 nan 0.000 0.522 210 Q N 1.168 121.163 119.800 0.325 0.000 2.438 210 Q HA -0.174 4.166 4.340 0.000 0.000 0.356 210 Q C -1.400 174.712 176.000 0.186 0.000 1.438 210 Q CA -0.166 55.794 55.803 0.262 0.000 0.973 210 Q CB -0.977 28.003 28.738 0.404 0.000 1.151 210 Q HN 0.161 nan 8.270 nan 0.000 0.328 211 I N 2.588 123.248 120.570 0.150 0.000 2.331 211 I HA 0.055 4.225 4.170 0.000 0.000 0.292 211 I C 1.569 177.742 176.117 0.094 0.000 0.998 211 I CA 0.255 61.623 61.300 0.114 0.000 1.267 211 I CB 1.292 39.363 38.000 0.118 0.000 1.386 211 I HN 0.640 nan 8.210 nan 0.000 0.476 212 E N 6.017 126.265 120.200 0.080 0.000 2.051 212 E HA -0.125 4.225 4.350 0.000 0.000 0.192 212 E C -0.461 176.178 176.600 0.064 0.000 0.991 212 E CA 1.297 57.738 56.400 0.069 0.000 0.799 212 E CB 0.408 30.145 29.700 0.061 0.000 0.748 212 E HN 0.565 nan 8.360 nan 0.000 0.449 213 L N -4.012 117.251 121.223 0.067 0.000 2.947 213 L HA 0.430 4.770 4.340 0.000 0.000 0.267 213 L C -1.355 175.559 176.870 0.074 0.000 1.004 213 L CA -1.066 53.813 54.840 0.066 0.000 0.937 213 L CB 1.593 43.684 42.059 0.053 0.000 1.496 213 L HN -0.326 nan 8.230 nan 0.000 0.409 214 V N 0.586 120.549 119.914 0.082 0.000 2.444 214 V HA 0.544 4.664 4.120 0.000 0.000 0.294 214 V C -0.260 175.869 176.094 0.058 0.000 1.022 214 V CA -0.309 62.046 62.300 0.093 0.000 0.850 214 V CB 1.379 33.300 31.823 0.164 0.000 0.992 214 V HN 0.883 nan 8.190 nan 0.000 0.426 215 E N 3.343 123.557 120.200 0.022 0.000 2.200 215 E HA 0.324 4.674 4.350 0.000 0.000 0.283 215 E C -0.077 176.503 176.600 -0.034 0.000 1.015 215 E CA -0.613 55.789 56.400 0.004 0.000 0.819 215 E CB 0.691 30.392 29.700 0.002 0.000 1.081 215 E HN 0.635 nan 8.360 nan 0.000 0.397 216 Q N 3.978 123.773 119.800 -0.008 0.000 2.410 216 Q HA -0.169 4.171 4.340 0.000 0.000 0.369 216 Q C -1.987 173.962 176.000 -0.085 0.000 1.342 216 Q CA 0.645 56.436 55.803 -0.020 0.000 1.133 216 Q CB -0.101 28.629 28.738 -0.013 0.000 1.288 216 Q HN 0.489 nan 8.270 nan 0.000 0.320 217 P HA -0.072 nan 4.420 nan 0.000 0.222 217 P C 0.428 177.723 177.300 -0.008 0.000 1.153 217 P CA 1.430 64.498 63.100 -0.053 0.000 0.798 217 P CB 0.172 32.009 31.700 0.228 0.000 0.796 218 V N -4.478 115.459 119.914 0.038 0.000 3.181 218 V HA 0.543 4.663 4.120 0.000 0.000 0.314 218 V C -0.007 176.097 176.094 0.016 0.000 1.173 218 V CA -1.635 60.697 62.300 0.053 0.000 1.052 218 V CB 1.250 33.130 31.823 0.096 0.000 1.123 218 V HN -0.340 nan 8.190 nan 0.000 0.454 219 K N 1.560 121.971 120.400 0.019 0.000 2.511 219 K HA 0.037 4.357 4.320 0.000 0.000 0.280 219 K C 1.635 178.244 176.600 0.015 0.000 1.008 219 K CA 0.778 57.070 56.287 0.009 0.000 1.050 219 K CB 0.562 33.066 32.500 0.007 0.000 0.889 219 K HN 0.900 nan 8.250 nan 0.000 0.484 220 R N 2.828 123.338 120.500 0.016 0.000 2.139 220 R HA -0.158 4.182 4.340 0.000 0.000 0.243 220 R C 1.042 177.340 176.300 -0.004 0.000 1.145 220 R CA 1.233 57.346 56.100 0.021 0.000 0.976 220 R CB -0.036 30.286 30.300 0.036 0.000 0.866 220 R HN 0.354 nan 8.270 nan 0.000 0.449 221 R N 0.645 121.134 120.500 -0.017 0.000 2.300 221 R HA 0.022 4.362 4.340 0.000 0.000 0.199 221 R C -0.091 176.202 176.300 -0.011 0.000 0.920 221 R CA 0.370 56.453 56.100 -0.029 0.000 1.046 221 R CB -0.014 30.260 30.300 -0.044 0.000 0.984 221 R HN 0.237 nan 8.270 nan 0.000 0.493 222 D N 1.106 121.508 120.400 0.003 0.000 2.631 222 D HA 0.035 4.675 4.640 0.000 0.000 0.227 222 D C 0.932 177.248 176.300 0.027 0.000 1.146 222 D CA -0.149 53.859 54.000 0.013 0.000 1.009 222 D CB 0.336 41.147 40.800 0.019 0.000 1.057 222 D HN -0.169 nan 8.370 nan 0.000 0.509 223 L N 1.809 123.045 121.223 0.021 0.000 2.093 223 L HA -0.049 4.291 4.340 0.000 0.000 0.208 223 L C 2.017 178.914 176.870 0.046 0.000 1.085 223 L CA 1.479 56.337 54.840 0.031 0.000 0.755 223 L CB -0.518 41.552 42.059 0.020 0.000 0.904 223 L HN 0.420 nan 8.230 nan 0.000 0.435 224 E N -1.060 119.164 120.200 0.040 0.000 2.106 224 E HA -0.136 4.214 4.350 0.000 0.000 0.192 224 E C 2.179 178.833 176.600 0.090 0.000 0.984 224 E CA 0.978 57.411 56.400 0.055 0.000 0.806 224 E CB -0.365 29.354 29.700 0.033 0.000 0.750 224 E HN 0.553 nan 8.360 nan 0.000 0.458 225 G N 1.680 110.522 108.800 0.071 0.000 2.402 225 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 225 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 225 G C 1.581 176.582 174.900 0.169 0.000 1.162 225 G CA 0.373 45.534 45.100 0.101 0.000 0.777 225 G HN 0.123 nan 8.290 nan 0.000 0.539 226 L N 0.820 122.114 121.223 0.117 0.000 2.046 226 L HA 0.084 4.424 4.340 0.000 0.000 0.208 226 L C 2.586 179.523 176.870 0.111 0.000 1.077 226 L CA 2.290 57.197 54.840 0.111 0.000 0.747 226 L CB -0.465 41.639 42.059 0.076 0.000 0.896 226 L HN 0.243 nan 8.230 nan 0.000 0.432 227 K N -1.903 118.559 120.400 0.104 0.000 2.148 227 K HA -0.251 4.069 4.320 0.000 0.000 0.204 227 K C 2.248 178.906 176.600 0.097 0.000 1.050 227 K CA 1.419 57.756 56.287 0.084 0.000 0.942 227 K CB -0.377 32.167 32.500 0.073 0.000 0.724 227 K HN 0.420 nan 8.250 nan 0.000 0.446 228 Y N 1.324 121.642 120.300 0.031 0.000 2.097 228 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 228 Y C 1.887 177.809 175.900 0.036 0.000 1.152 228 Y CA 1.747 59.865 58.100 0.030 0.000 1.136 228 Y CB -0.505 37.973 38.460 0.030 0.000 0.975 228 Y HN -0.175 nan 8.280 nan 0.000 0.498 229 V N -0.111 119.858 119.914 0.092 0.000 2.220 229 V HA -0.395 3.725 4.120 0.000 0.000 0.246 229 V C 2.319 178.385 176.094 -0.046 0.000 1.049 229 V CA 2.667 64.980 62.300 0.021 0.000 1.003 229 V CB -1.392 30.518 31.823 0.146 0.000 0.634 229 V HN 0.523 nan 8.190 nan 0.000 0.444 230 T N 0.932 115.491 114.554 0.007 0.000 2.649 230 T HA -0.249 4.101 4.350 0.000 0.000 0.268 230 T C 1.857 176.532 174.700 -0.041 0.000 1.036 230 T CA 2.271 64.371 62.100 -0.000 0.000 1.157 230 T CB -0.479 68.401 68.868 0.019 0.000 0.861 230 T HN 0.738 nan 8.240 nan 0.000 0.445 231 S N 0.298 115.952 115.700 -0.076 0.000 2.607 231 S HA 0.073 4.543 4.470 0.000 0.000 0.224 231 S C 1.705 176.207 174.600 -0.164 0.000 0.969 231 S CA 0.135 58.276 58.200 -0.098 0.000 0.927 231 S CB -0.032 63.120 63.200 -0.079 0.000 0.772 231 S HN 0.303 nan 8.310 nan 0.000 0.533 232 Q N 0.791 120.453 119.800 -0.231 0.000 2.350 232 Q HA 0.310 4.650 4.340 0.000 0.000 0.225 232 Q C 0.686 176.608 176.000 -0.129 0.000 0.878 232 Q CA 0.371 56.023 55.803 -0.252 0.000 0.935 232 Q CB 1.138 29.602 28.738 -0.457 0.000 1.099 232 Q HN 0.682 nan 8.270 nan 0.000 0.527 233 V N -1.857 118.007 119.914 -0.084 0.000 2.960 233 V HA 0.488 4.608 4.120 0.000 0.000 0.315 233 V C 0.669 176.751 176.094 -0.019 0.000 1.087 233 V CA -0.909 61.369 62.300 -0.037 0.000 0.982 233 V CB 2.052 33.870 31.823 -0.010 0.000 1.039 233 V HN -0.021 nan 8.190 nan 0.000 0.437 234 N N 0.602 119.299 118.700 -0.006 0.000 2.424 234 N HA -0.007 4.734 4.740 0.000 0.000 0.178 234 N C 0.624 176.144 175.510 0.016 0.000 1.060 234 N CA 0.456 53.507 53.050 0.002 0.000 0.901 234 N CB 0.251 38.739 38.487 0.002 0.000 0.979 234 N HN 0.870 nan 8.380 nan 0.000 0.451 235 T N 0.932 115.501 114.554 0.025 0.000 2.932 235 T HA 0.010 4.360 4.350 0.000 0.000 0.312 235 T C 0.032 174.757 174.700 0.042 0.000 1.071 235 T CA 0.378 62.503 62.100 0.042 0.000 1.128 235 T CB 0.865 69.768 68.868 0.058 0.000 0.984 235 T HN 0.027 nan 8.240 nan 0.000 0.549 236 T N 4.664 119.246 114.554 0.046 0.000 2.779 236 T HA 0.249 4.599 4.350 0.000 0.000 0.296 236 T C 0.254 174.985 174.700 0.051 0.000 0.938 236 T CA -0.412 61.714 62.100 0.043 0.000 1.119 236 T CB -0.077 68.816 68.868 0.041 0.000 0.891 236 T HN 0.251 nan 8.240 nan 0.000 0.526 237 I N 4.146 124.744 120.570 0.047 0.000 2.359 237 I HA 0.411 4.581 4.170 0.000 0.000 0.294 237 I C 0.108 176.252 176.117 0.046 0.000 0.987 237 I CA -0.807 60.525 61.300 0.054 0.000 1.225 237 I CB 1.319 39.353 38.000 0.057 0.000 1.366 237 I HN 0.638 nan 8.210 nan 0.000 0.466 238 M N 5.516 125.143 119.600 0.045 0.000 2.383 238 M HA 0.715 5.195 4.480 0.000 0.000 0.325 238 M C -0.882 175.442 176.300 0.039 0.000 1.092 238 M CA -0.546 54.777 55.300 0.039 0.000 0.961 238 M CB 1.962 34.582 32.600 0.034 0.000 1.672 238 M HN 0.671 nan 8.290 nan 0.000 0.438 239 A N 3.190 126.036 122.820 0.043 0.000 2.301 239 A HA 0.468 4.788 4.320 0.000 0.000 0.312 239 A C -0.570 177.047 177.584 0.057 0.000 1.182 239 A CA -0.454 51.614 52.037 0.051 0.000 0.826 239 A CB 0.875 19.909 19.000 0.056 0.000 1.134 239 A HN 0.966 nan 8.150 nan 0.000 0.501 240 D N 0.754 121.194 120.400 0.066 0.000 3.074 240 D HA 0.035 4.675 4.640 0.000 0.000 0.227 240 D C 1.262 177.644 176.300 0.137 0.000 1.553 240 D CA 0.568 54.612 54.000 0.073 0.000 1.347 240 D CB -0.121 40.707 40.800 0.048 0.000 1.021 240 D HN 0.467 nan 8.370 nan 0.000 0.260 241 E N 0.018 120.316 120.200 0.163 0.000 2.333 241 E HA -0.002 4.348 4.350 0.000 0.000 0.198 241 E C 1.761 178.551 176.600 0.317 0.000 1.007 241 E CA 0.798 57.389 56.400 0.318 0.000 0.845 241 E CB -0.026 29.820 29.700 0.243 0.000 0.766 241 E HN 0.042 nan 8.360 nan 0.000 0.507 242 S N -0.578 115.226 115.700 0.173 0.000 2.561 242 S HA 0.005 4.475 4.470 0.000 0.000 0.225 242 S C 0.334 175.015 174.600 0.135 0.000 0.977 242 S CA 0.096 58.359 58.200 0.104 0.000 0.926 242 S CB 0.076 63.317 63.200 0.067 0.000 0.769 242 S HN 0.317 nan 8.310 nan 0.000 0.533 243 C N 1.280 120.720 119.300 0.235 0.000 2.455 243 C HA 0.572 5.032 4.460 0.000 0.000 0.321 243 C C 0.516 175.737 174.990 0.386 0.000 1.102 243 C CA -0.891 58.268 59.018 0.235 0.000 1.413 243 C CB -1.338 26.482 27.740 0.133 0.000 1.952 243 C HN 0.386 nan 8.230 nan 0.000 0.428 244 F N 2.226 122.216 119.950 0.065 0.000 2.298 244 F HA 0.220 4.747 4.527 0.000 0.000 0.282 244 F C 1.392 177.241 175.800 0.080 0.000 1.045 244 F CA 0.880 58.936 58.000 0.093 0.000 1.280 244 F CB -0.263 38.830 39.000 0.155 0.000 1.114 244 F HN 0.617 nan 8.300 nan 0.000 0.546 245 D N -1.322 119.253 120.400 0.292 0.000 2.650 245 D HA 0.480 5.120 4.640 0.000 0.000 0.255 245 D C 1.087 177.450 176.300 0.104 0.000 1.135 245 D CA -0.118 53.985 54.000 0.171 0.000 1.099 245 D CB 0.133 41.041 40.800 0.180 0.000 1.273 245 D HN 0.022 nan 8.370 nan 0.000 0.628 246 A N -0.820 122.040 122.820 0.066 0.000 1.930 246 A HA -0.198 4.122 4.320 0.000 0.000 0.217 246 A C 2.016 179.623 177.584 0.039 0.000 1.175 246 A CA 1.584 53.642 52.037 0.035 0.000 0.627 246 A CB -0.990 18.015 19.000 0.009 0.000 0.815 246 A HN 0.597 nan 8.150 nan 0.000 0.443 247 Q N -0.469 119.360 119.800 0.049 0.000 2.170 247 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 247 Q C 1.327 177.350 176.000 0.038 0.000 0.976 247 Q CA 1.374 57.201 55.803 0.039 0.000 0.858 247 Q CB -0.155 28.608 28.738 0.041 0.000 0.907 247 Q HN 0.595 nan 8.270 nan 0.000 0.433 248 D N 0.371 120.804 120.400 0.055 0.000 2.097 248 D HA -0.105 4.535 4.640 0.000 0.000 0.197 248 D C 1.822 178.150 176.300 0.047 0.000 0.984 248 D CA 1.267 55.298 54.000 0.051 0.000 0.826 248 D CB -0.203 40.648 40.800 0.085 0.000 0.973 248 D HN 0.226 nan 8.370 nan 0.000 0.460 249 A N 1.075 123.926 122.820 0.052 0.000 1.892 249 A HA -0.189 4.131 4.320 0.000 0.000 0.218 249 A C 2.183 179.783 177.584 0.026 0.000 1.188 249 A CA 1.271 53.331 52.037 0.039 0.000 0.631 249 A CB -0.859 18.160 19.000 0.032 0.000 0.822 249 A HN 0.249 nan 8.150 nan 0.000 0.447 250 L N -0.152 121.085 121.223 0.022 0.000 2.012 250 L HA -0.172 4.168 4.340 0.000 0.000 0.210 250 L C 2.275 179.155 176.870 0.016 0.000 1.073 250 L CA 2.829 57.679 54.840 0.016 0.000 0.748 250 L CB -0.743 41.325 42.059 0.014 0.000 0.891 250 L HN 0.508 nan 8.230 nan 0.000 0.431 251 E N -0.545 119.666 120.200 0.018 0.000 2.077 251 E HA -0.208 4.143 4.350 0.000 0.000 0.193 251 E C 2.138 178.749 176.600 0.018 0.000 0.989 251 E CA 1.695 58.104 56.400 0.016 0.000 0.800 251 E CB -0.374 29.333 29.700 0.013 0.000 0.746 251 E HN 0.573 nan 8.360 nan 0.000 0.452 252 L N -0.142 121.095 121.223 0.023 0.000 2.027 252 L HA -0.149 4.191 4.340 0.000 0.000 0.206 252 L C 2.592 179.475 176.870 0.022 0.000 1.074 252 L CA 1.375 56.231 54.840 0.026 0.000 0.745 252 L CB -0.773 41.306 42.059 0.033 0.000 0.898 252 L HN 0.221 nan 8.230 nan 0.000 0.433 253 V N -2.410 117.516 119.914 0.019 0.000 2.490 253 V HA -0.254 3.866 4.120 0.000 0.000 0.250 253 V C 2.440 178.542 176.094 0.013 0.000 1.061 253 V CA 1.749 64.058 62.300 0.015 0.000 1.064 253 V CB -0.722 31.107 31.823 0.011 0.000 0.670 253 V HN 0.389 nan 8.190 nan 0.000 0.461 254 K N 0.823 121.231 120.400 0.013 0.000 2.002 254 K HA -0.141 4.179 4.320 0.000 0.000 0.209 254 K C 2.242 178.850 176.600 0.013 0.000 1.048 254 K CA 2.036 58.330 56.287 0.012 0.000 0.930 254 K CB -0.175 32.332 32.500 0.012 0.000 0.714 254 K HN 0.519 nan 8.250 nan 0.000 0.438 255 K N -0.931 119.479 120.400 0.016 0.000 2.418 255 K HA 0.056 4.376 4.320 0.000 0.000 0.195 255 K C 0.594 177.207 176.600 0.020 0.000 1.035 255 K CA 0.590 56.889 56.287 0.019 0.000 1.003 255 K CB 0.391 32.904 32.500 0.021 0.000 0.793 255 K HN 0.450 nan 8.250 nan 0.000 0.494 256 G N 1.978 110.789 108.800 0.019 0.000 2.272 256 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 256 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 256 G C 0.622 175.536 174.900 0.023 0.000 1.067 256 G CA 0.653 45.764 45.100 0.019 0.000 0.902 256 G HN 0.269 nan 8.290 nan 0.000 0.500 257 T N -1.474 113.097 114.554 0.028 0.000 2.777 257 T HA 0.214 4.564 4.350 0.000 0.000 0.266 257 T C 1.535 176.257 174.700 0.037 0.000 1.040 257 T CA 1.857 63.978 62.100 0.035 0.000 1.141 257 T CB -0.069 68.822 68.868 0.037 0.000 0.868 257 T HN 1.601 nan 8.240 nan 0.000 0.444 258 V N -1.802 118.131 119.914 0.033 0.000 3.156 258 V HA 0.561 4.681 4.120 0.000 0.000 0.310 258 V C -0.479 175.630 176.094 0.026 0.000 1.234 258 V CA -0.923 61.397 62.300 0.033 0.000 1.065 258 V CB 1.921 33.767 31.823 0.038 0.000 1.088 258 V HN -0.149 nan 8.190 nan 0.000 0.451 259 D N -0.266 120.150 120.400 0.027 0.000 2.379 259 D HA 0.283 4.923 4.640 0.000 0.000 0.218 259 D C 0.269 176.582 176.300 0.022 0.000 1.006 259 D CA 1.107 55.121 54.000 0.022 0.000 0.893 259 D CB 1.492 42.306 40.800 0.024 0.000 1.019 259 D HN 0.398 nan 8.370 nan 0.000 0.503 260 V N 1.119 121.049 119.914 0.025 0.000 3.049 260 V HA 0.433 4.553 4.120 0.000 0.000 0.309 260 V C -0.621 175.489 176.094 0.026 0.000 1.148 260 V CA -0.816 61.498 62.300 0.023 0.000 0.990 260 V CB 3.197 35.035 31.823 0.024 0.000 1.039 260 V HN -0.112 nan 8.190 nan 0.000 0.430 261 I N 2.798 123.381 120.570 0.022 0.000 2.465 261 I HA 0.393 4.563 4.170 0.000 0.000 0.291 261 I C -0.493 175.636 176.117 0.021 0.000 1.014 261 I CA -0.522 60.794 61.300 0.027 0.000 1.093 261 I CB 1.996 40.013 38.000 0.028 0.000 1.267 261 I HN 0.621 nan 8.210 nan 0.000 0.431 262 N N 7.740 126.454 118.700 0.025 0.000 2.422 262 N HA 0.388 5.128 4.740 0.000 0.000 0.264 262 N C -1.044 174.470 175.510 0.007 0.000 1.063 262 N CA -0.058 53.001 53.050 0.014 0.000 0.959 262 N CB 0.939 39.436 38.487 0.016 0.000 1.087 262 N HN 0.476 nan 8.380 nan 0.000 0.483 263 I N 2.857 123.424 120.570 -0.005 0.000 2.392 263 I HA 0.298 4.468 4.170 0.000 0.000 0.295 263 I C 0.211 176.307 176.117 -0.034 0.000 0.985 263 I CA -0.553 60.737 61.300 -0.016 0.000 1.221 263 I CB 1.250 39.241 38.000 -0.017 0.000 1.366 263 I HN 0.247 nan 8.210 nan 0.000 0.467 264 K N 5.957 126.325 120.400 -0.054 0.000 2.507 264 K HA 0.410 4.730 4.320 0.000 0.000 0.251 264 K C 0.428 176.986 176.600 -0.071 0.000 0.943 264 K CA -0.669 55.575 56.287 -0.072 0.000 0.794 264 K CB 2.489 34.925 32.500 -0.106 0.000 1.188 264 K HN 0.533 nan 8.250 nan 0.000 0.428 265 L N 1.831 123.022 121.223 -0.055 0.000 2.127 265 L HA -0.184 4.156 4.340 0.000 0.000 0.211 265 L C 1.716 178.559 176.870 -0.046 0.000 1.089 265 L CA 1.182 56.000 54.840 -0.037 0.000 0.757 265 L CB -0.259 41.784 42.059 -0.026 0.000 0.899 265 L HN 0.676 nan 8.230 nan 0.000 0.434 266 M N -0.699 118.855 119.600 -0.076 0.000 2.619 266 M HA -0.077 4.403 4.480 0.000 0.000 0.251 266 M C 1.781 177.985 176.300 -0.159 0.000 1.106 266 M CA 1.292 56.533 55.300 -0.099 0.000 1.086 266 M CB -0.698 31.841 32.600 -0.101 0.000 1.465 266 M HN 0.208 nan 8.290 nan 0.000 0.506 267 K N -0.534 119.748 120.400 -0.198 0.000 2.313 267 K HA 0.042 4.362 4.320 0.000 0.000 0.197 267 K C 1.830 178.369 176.600 -0.101 0.000 1.061 267 K CA 0.943 57.022 56.287 -0.346 0.000 0.980 267 K CB 0.403 32.577 32.500 -0.544 0.000 0.888 267 K HN 0.497 nan 8.250 nan 0.000 0.502 268 C N -1.314 117.968 119.300 -0.031 0.000 2.926 268 C HA 0.450 4.910 4.460 0.000 0.000 0.272 268 C C 1.310 176.341 174.990 0.068 0.000 1.249 268 C CA -0.032 59.017 59.018 0.053 0.000 1.691 268 C CB -0.364 27.398 27.740 0.036 0.000 1.983 268 C HN 0.542 nan 8.230 nan 0.000 0.615 269 G N 0.106 108.933 108.800 0.046 0.000 2.140 269 G HA2 0.419 4.379 3.960 0.000 0.000 0.211 269 G HA3 0.419 4.379 3.960 0.000 0.000 0.211 269 G C 0.626 175.632 174.900 0.176 0.000 1.013 269 G CA 0.237 45.398 45.100 0.100 0.000 0.705 269 G HN 2.536 nan 8.290 nan 0.000 0.508 270 G N -1.659 107.206 108.800 0.108 0.000 2.479 270 G HA2 0.153 4.113 3.960 0.000 0.000 0.686 270 G HA3 0.153 4.113 3.960 0.000 0.000 0.686 270 G C 0.752 175.694 174.900 0.069 0.000 1.295 270 G CA -0.139 45.039 45.100 0.129 0.000 0.922 270 G HN 0.913 nan 8.290 nan 0.000 0.582 271 I N -0.109 120.467 120.570 0.010 0.000 2.208 271 I HA -0.220 3.950 4.170 0.000 0.000 0.245 271 I C 2.426 178.493 176.117 -0.084 0.000 1.097 271 I CA 1.796 62.994 61.300 -0.170 0.000 1.363 271 I CB -0.299 37.338 38.000 -0.606 0.000 1.051 271 I HN 0.721 nan 8.210 nan 0.000 0.413 272 H N 0.898 119.986 119.070 0.031 0.000 2.353 272 H HA -0.248 4.308 4.556 0.000 0.000 0.298 272 H C 2.086 177.348 175.328 -0.110 0.000 1.103 272 H CA 2.270 58.333 56.048 0.024 0.000 1.293 272 H CB 0.269 29.993 29.762 -0.063 0.000 1.372 272 H HN 0.314 nan 8.280 nan 0.000 0.501 273 E N 0.328 120.472 120.200 -0.093 0.000 2.158 273 E HA 0.017 4.367 4.350 0.000 0.000 0.191 273 E C 2.270 178.822 176.600 -0.079 0.000 0.982 273 E CA 1.001 57.339 56.400 -0.103 0.000 0.823 273 E CB -0.252 29.435 29.700 -0.021 0.000 0.766 273 E HN 0.477 nan 8.360 nan 0.000 0.468 274 A N 0.562 123.346 122.820 -0.061 0.000 1.933 274 A HA -0.127 4.193 4.320 0.000 0.000 0.218 274 A C 2.193 179.733 177.584 -0.073 0.000 1.175 274 A CA 1.201 53.205 52.037 -0.055 0.000 0.628 274 A CB -0.682 18.284 19.000 -0.056 0.000 0.814 274 A HN 0.340 nan 8.150 nan 0.000 0.444 275 L N -0.725 120.435 121.223 -0.105 0.000 2.046 275 L HA -0.227 4.113 4.340 0.000 0.000 0.208 275 L C 2.615 179.425 176.870 -0.100 0.000 1.077 275 L CA 1.773 56.552 54.840 -0.103 0.000 0.747 275 L CB -0.436 41.552 42.059 -0.119 0.000 0.896 275 L HN 0.380 nan 8.230 nan 0.000 0.432 276 K N 0.231 120.552 120.400 -0.131 0.000 2.002 276 K HA -0.175 4.145 4.320 0.000 0.000 0.209 276 K C 2.047 178.613 176.600 -0.057 0.000 1.048 276 K CA 1.462 57.687 56.287 -0.103 0.000 0.930 276 K CB -0.295 32.135 32.500 -0.115 0.000 0.714 276 K HN 0.202 nan 8.250 nan 0.000 0.438 277 I N 1.558 122.102 120.570 -0.043 0.000 2.118 277 I HA -0.351 3.820 4.170 0.000 0.000 0.241 277 I C 2.328 178.432 176.117 -0.022 0.000 1.070 277 I CA 1.415 62.704 61.300 -0.019 0.000 1.327 277 I CB -0.452 37.545 38.000 -0.005 0.000 1.034 277 I HN 0.231 nan 8.210 nan 0.000 0.405 278 N N 0.335 119.016 118.700 -0.032 0.000 2.149 278 N HA -0.220 4.520 4.740 0.000 0.000 0.188 278 N C 1.882 177.371 175.510 -0.035 0.000 1.019 278 N CA 1.395 54.425 53.050 -0.033 0.000 0.857 278 N CB 0.013 38.476 38.487 -0.040 0.000 0.997 278 N HN 0.241 nan 8.380 nan 0.000 0.426 279 Q N 0.110 119.886 119.800 -0.040 0.000 2.119 279 Q HA -0.034 4.306 4.340 0.000 0.000 0.201 279 Q C 2.250 178.233 176.000 -0.027 0.000 0.972 279 Q CA 0.924 56.705 55.803 -0.037 0.000 0.847 279 Q CB -0.264 28.450 28.738 -0.041 0.000 0.903 279 Q HN 0.558 nan 8.270 nan 0.000 0.433 280 I N -0.138 120.418 120.570 -0.023 0.000 2.252 280 I HA -0.289 3.881 4.170 0.000 0.000 0.245 280 I C 2.366 178.477 176.117 -0.010 0.000 1.102 280 I CA 0.723 62.015 61.300 -0.014 0.000 1.385 280 I CB -0.267 37.729 38.000 -0.008 0.000 1.064 280 I HN 0.157 nan 8.210 nan 0.000 0.414 281 C N 0.352 119.645 119.300 -0.011 0.000 2.453 281 C HA -0.160 4.300 4.460 0.000 0.000 0.277 281 C C 2.802 177.784 174.990 -0.013 0.000 1.262 281 C CA 1.032 60.045 59.018 -0.008 0.000 1.718 281 C CB -0.927 26.809 27.740 -0.006 0.000 2.031 281 C HN 0.535 nan 8.230 nan 0.000 0.480 282 E N 0.656 120.842 120.200 -0.022 0.000 2.058 282 E HA -0.223 4.128 4.350 0.000 0.000 0.194 282 E C 1.912 178.499 176.600 -0.022 0.000 0.997 282 E CA 1.891 58.274 56.400 -0.029 0.000 0.801 282 E CB -0.162 29.513 29.700 -0.043 0.000 0.746 282 E HN 0.562 nan 8.360 nan 0.000 0.450 283 T N 0.281 114.824 114.554 -0.019 0.000 2.759 283 T HA -0.130 4.221 4.350 0.000 0.000 0.269 283 T C 1.628 176.323 174.700 -0.009 0.000 1.042 283 T CA 1.324 63.415 62.100 -0.014 0.000 1.140 283 T CB -0.203 68.658 68.868 -0.012 0.000 0.864 283 T HN 0.330 nan 8.240 nan 0.000 0.455 284 A N 0.157 122.973 122.820 -0.007 0.000 2.251 284 A HA 0.528 4.848 4.320 0.000 0.000 0.209 284 A C 1.796 179.378 177.584 -0.002 0.000 1.187 284 A CA 0.693 52.729 52.037 -0.002 0.000 0.823 284 A CB -0.647 18.354 19.000 0.001 0.000 0.846 284 A HN 0.731 nan 8.150 nan 0.000 0.486 285 G N -0.747 108.049 108.800 -0.006 0.000 2.160 285 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 285 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 285 G C -0.052 174.847 174.900 -0.002 0.000 1.022 285 G CA 0.363 45.460 45.100 -0.005 0.000 0.741 285 G HN 0.485 nan 8.290 nan 0.000 0.508 286 I N 1.028 121.596 120.570 -0.003 0.000 2.362 286 I HA 0.306 4.476 4.170 0.000 0.000 0.289 286 I C 0.642 176.757 176.117 -0.003 0.000 0.994 286 I CA -0.794 60.507 61.300 0.001 0.000 1.158 286 I CB 1.176 39.180 38.000 0.006 0.000 1.315 286 I HN 0.137 nan 8.210 nan 0.000 0.451 287 E N 4.388 124.588 120.200 -0.001 0.000 2.392 287 E HA 0.317 4.667 4.350 0.000 0.000 0.256 287 E C -0.993 175.607 176.600 -0.000 0.000 1.145 287 E CA -0.436 55.962 56.400 -0.004 0.000 0.929 287 E CB 1.330 31.031 29.700 0.001 0.000 0.998 287 E HN 0.497 nan 8.360 nan 0.000 0.442 288 C N 1.469 120.767 119.300 -0.004 0.000 2.634 288 C HA 0.538 4.998 4.460 0.000 0.000 0.313 288 C C -0.196 174.795 174.990 0.002 0.000 1.198 288 C CA -0.662 58.355 59.018 -0.001 0.000 1.605 288 C CB 1.024 28.759 27.740 -0.008 0.000 2.196 288 C HN 0.724 nan 8.230 nan 0.000 0.486 289 M N 2.998 122.601 119.600 0.006 0.000 2.456 289 M HA 0.691 5.172 4.480 0.000 0.000 0.324 289 M C -1.248 175.052 176.300 -0.000 0.000 1.124 289 M CA -0.554 54.751 55.300 0.008 0.000 0.959 289 M CB 1.246 33.855 32.600 0.014 0.000 1.692 289 M HN 0.741 nan 8.290 nan 0.000 0.444 290 I N 4.236 124.804 120.570 -0.003 0.000 2.315 290 I HA 0.660 4.830 4.170 0.000 0.000 0.291 290 I C -0.023 176.083 176.117 -0.018 0.000 1.006 290 I CA 0.292 61.584 61.300 -0.014 0.000 1.265 290 I CB 1.087 39.078 38.000 -0.015 0.000 1.387 290 I HN 0.757 nan 8.210 nan 0.000 0.475 291 G N 5.670 114.454 108.800 -0.027 0.000 2.938 291 G HA2 0.726 4.686 3.960 0.000 0.000 0.258 291 G HA3 0.726 4.686 3.960 0.000 0.000 0.258 291 G C -1.196 173.671 174.900 -0.054 0.000 1.356 291 G CA -0.127 44.953 45.100 -0.034 0.000 1.052 291 G HN 0.985 nan 8.290 nan 0.000 0.550 292 C N -2.290 116.972 119.300 -0.062 0.000 3.311 292 C HA 0.793 5.253 4.460 0.000 0.000 0.325 292 C C -0.475 174.472 174.990 -0.072 0.000 1.352 292 C CA -1.260 57.710 59.018 -0.079 0.000 1.308 292 C CB 0.867 28.541 27.740 -0.110 0.000 1.619 292 C HN 0.648 nan 8.230 nan 0.000 0.469 293 M N 1.950 121.504 119.600 -0.077 0.000 2.359 293 M HA 0.439 4.919 4.480 0.000 0.000 0.322 293 M C 1.278 177.531 176.300 -0.077 0.000 1.166 293 M CA -0.035 55.227 55.300 -0.063 0.000 1.067 293 M CB 1.213 33.765 32.600 -0.080 0.000 1.523 293 M HN 1.072 nan 8.290 nan 0.000 0.467 294 A N 1.462 124.257 122.820 -0.043 0.000 2.015 294 A HA -0.081 4.239 4.320 0.000 0.000 0.219 294 A C 1.518 179.061 177.584 -0.067 0.000 1.163 294 A CA 1.361 53.356 52.037 -0.069 0.000 0.646 294 A CB -0.418 18.622 19.000 0.067 0.000 0.806 294 A HN 0.880 nan 8.150 nan 0.000 0.448 295 E N 0.565 120.726 120.200 -0.066 0.000 2.502 295 E HA 0.034 4.384 4.350 0.000 0.000 0.194 295 E C 0.510 177.073 176.600 -0.062 0.000 1.062 295 E CA 0.447 56.809 56.400 -0.064 0.000 0.867 295 E CB 0.066 29.718 29.700 -0.080 0.000 0.888 295 E HN 0.905 nan 8.360 nan 0.000 0.510 296 E N 0.025 120.182 120.200 -0.072 0.000 2.254 296 E HA 0.443 4.793 4.350 0.000 0.000 0.261 296 E C 0.301 176.860 176.600 -0.067 0.000 1.051 296 E CA -0.644 55.718 56.400 -0.063 0.000 0.902 296 E CB 1.380 31.041 29.700 -0.064 0.000 1.168 296 E HN -0.007 nan 8.360 nan 0.000 0.423 297 T N -2.111 112.412 114.554 -0.052 0.000 2.538 297 T HA 0.219 4.569 4.350 0.000 0.000 0.237 297 T C 1.274 175.945 174.700 -0.049 0.000 0.818 297 T CA 0.140 62.208 62.100 -0.052 0.000 1.193 297 T CB 0.218 69.068 68.868 -0.030 0.000 1.497 297 T HN 0.393 nan 8.240 nan 0.000 0.503 298 T N 1.437 115.969 114.554 -0.037 0.000 2.620 298 T HA -0.132 4.219 4.350 0.000 0.000 0.267 298 T C 1.948 176.636 174.700 -0.020 0.000 1.044 298 T CA 2.222 64.303 62.100 -0.031 0.000 1.161 298 T CB -0.834 68.017 68.868 -0.027 0.000 0.862 298 T HN 0.487 nan 8.240 nan 0.000 0.438 299 I N 1.069 121.634 120.570 -0.009 0.000 2.127 299 I HA -0.133 4.037 4.170 0.000 0.000 0.241 299 I C 2.975 179.100 176.117 0.014 0.000 1.075 299 I CA 1.532 62.839 61.300 0.012 0.000 1.334 299 I CB -0.845 37.184 38.000 0.048 0.000 1.040 299 I HN 0.357 nan 8.210 nan 0.000 0.405 300 G N 1.103 109.903 108.800 -0.001 0.000 2.402 300 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 300 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 300 G C 1.612 176.500 174.900 -0.020 0.000 1.162 300 G CA 0.364 45.458 45.100 -0.010 0.000 0.777 300 G HN 0.173 nan 8.290 nan 0.000 0.539 301 I N 1.481 122.028 120.570 -0.038 0.000 2.252 301 I HA -0.112 4.058 4.170 0.000 0.000 0.245 301 I C 2.904 179.015 176.117 -0.010 0.000 1.102 301 I CA 1.433 62.700 61.300 -0.055 0.000 1.385 301 I CB -1.441 36.497 38.000 -0.104 0.000 1.064 301 I HN 0.112 nan 8.210 nan 0.000 0.414 302 T N 1.404 115.971 114.554 0.021 0.000 2.708 302 T HA -0.134 4.217 4.350 0.000 0.000 0.266 302 T C 2.071 176.876 174.700 0.175 0.000 1.037 302 T CA 1.603 63.762 62.100 0.098 0.000 1.146 302 T CB -0.316 68.611 68.868 0.098 0.000 0.865 302 T HN 0.447 nan 8.240 nan 0.000 0.435 303 A N 1.552 124.428 122.820 0.093 0.000 1.883 303 A HA 0.071 4.391 4.320 0.000 0.000 0.217 303 A C 2.659 180.284 177.584 0.068 0.000 1.186 303 A CA 2.011 54.091 52.037 0.071 0.000 0.624 303 A CB -1.192 17.821 19.000 0.021 0.000 0.822 303 A HN 0.519 nan 8.150 nan 0.000 0.444 304 A N -0.328 122.510 122.820 0.030 0.000 1.933 304 A HA 0.163 4.483 4.320 0.000 0.000 0.218 304 A C 2.487 180.082 177.584 0.019 0.000 1.175 304 A CA 2.095 54.136 52.037 0.006 0.000 0.628 304 A CB -0.950 18.038 19.000 -0.020 0.000 0.814 304 A HN 1.065 nan 8.150 nan 0.000 0.444 305 A N -1.148 121.688 122.820 0.027 0.000 1.902 305 A HA -0.184 4.136 4.320 0.000 0.000 0.217 305 A C 2.066 179.637 177.584 -0.023 0.000 1.181 305 A CA 1.503 53.531 52.037 -0.015 0.000 0.623 305 A CB -0.959 18.014 19.000 -0.046 0.000 0.818 305 A HN 0.676 nan 8.150 nan 0.000 0.443 306 H N -1.195 117.897 119.070 0.038 0.000 2.352 306 H HA -0.133 4.423 4.556 0.000 0.000 0.299 306 H C 2.140 177.515 175.328 0.077 0.000 1.097 306 H CA 1.895 58.003 56.048 0.100 0.000 1.311 306 H CB -0.249 29.580 29.762 0.112 0.000 1.377 306 H HN 0.429 nan 8.280 nan 0.000 0.504 307 L N 1.008 122.309 121.223 0.129 0.000 2.017 307 L HA -0.087 4.253 4.340 0.000 0.000 0.208 307 L C 2.624 179.517 176.870 0.038 0.000 1.073 307 L CA 1.896 56.765 54.840 0.048 0.000 0.745 307 L CB -0.883 41.166 42.059 -0.017 0.000 0.894 307 L HN 0.153 nan 8.230 nan 0.000 0.432 308 A N -0.360 122.473 122.820 0.021 0.000 1.883 308 A HA -0.139 4.181 4.320 0.000 0.000 0.217 308 A C 2.452 180.052 177.584 0.026 0.000 1.186 308 A CA 2.037 54.081 52.037 0.012 0.000 0.624 308 A CB -1.304 17.695 19.000 -0.001 0.000 0.822 308 A HN 0.598 nan 8.150 nan 0.000 0.444 309 A N -0.406 122.416 122.820 0.003 0.000 1.972 309 A HA 0.180 4.500 4.320 0.000 0.000 0.219 309 A C 2.428 180.055 177.584 0.072 0.000 1.169 309 A CA 2.018 54.043 52.037 -0.019 0.000 0.635 309 A CB -0.825 18.077 19.000 -0.164 0.000 0.810 309 A HN 1.055 nan 8.150 nan 0.000 0.446 310 A N -1.577 121.315 122.820 0.120 0.000 1.968 310 A HA 0.045 4.365 4.320 0.000 0.000 0.217 310 A C 1.197 178.872 177.584 0.151 0.000 1.169 310 A CA 0.557 52.706 52.037 0.186 0.000 0.638 310 A CB -0.052 19.068 19.000 0.199 0.000 0.812 310 A HN 0.470 nan 8.150 nan 0.000 0.446 311 Q N -0.190 119.653 119.800 0.073 0.000 2.314 311 Q HA 0.191 4.531 4.340 0.000 0.000 0.259 311 Q C 0.423 176.359 176.000 -0.108 0.000 0.951 311 Q CA -0.223 55.568 55.803 -0.020 0.000 0.909 311 Q CB 1.799 30.520 28.738 -0.028 0.000 1.236 311 Q HN 0.578 nan 8.270 nan 0.000 0.444 312 K N 3.107 123.282 120.400 -0.374 0.000 2.063 312 K HA -0.229 4.091 4.320 0.000 0.000 0.208 312 K C 1.152 177.596 176.600 -0.261 0.000 1.048 312 K CA 1.854 57.753 56.287 -0.647 0.000 0.928 312 K CB 0.213 32.063 32.500 -1.082 0.000 0.713 312 K HN 0.380 nan 8.250 nan 0.000 0.442 313 N N 0.493 119.085 118.700 -0.180 0.000 2.550 313 N HA -0.021 4.719 4.740 0.000 0.000 0.186 313 N C -0.161 175.318 175.510 -0.053 0.000 1.110 313 N CA 0.335 53.327 53.050 -0.097 0.000 0.912 313 N CB 0.064 38.504 38.487 -0.079 0.000 0.968 313 N HN 0.189 nan 8.380 nan 0.000 0.448 314 I N 1.212 121.755 120.570 -0.044 0.000 2.241 314 I HA 0.048 4.218 4.170 0.000 0.000 0.294 314 I C 0.949 177.067 176.117 0.001 0.000 1.145 314 I CA -0.127 61.164 61.300 -0.016 0.000 1.261 314 I CB 0.435 38.428 38.000 -0.011 0.000 1.475 314 I HN 0.161 nan 8.210 nan 0.000 0.533 315 T N 2.001 116.558 114.554 0.004 0.000 3.107 315 T HA 0.234 4.584 4.350 0.000 0.000 0.249 315 T C 0.841 175.557 174.700 0.027 0.000 1.096 315 T CA 0.046 62.158 62.100 0.020 0.000 1.012 315 T CB 0.172 69.050 68.868 0.017 0.000 0.977 315 T HN 0.420 nan 8.240 nan 0.000 0.527 316 R N 0.011 120.525 120.500 0.023 0.000 2.771 316 R HA 0.776 5.117 4.340 0.000 0.000 0.274 316 R C -1.655 174.660 176.300 0.024 0.000 0.987 316 R CA -0.834 55.283 56.100 0.029 0.000 0.908 316 R CB 2.356 32.674 30.300 0.030 0.000 1.213 316 R HN 0.226 nan 8.270 nan 0.000 0.468 317 A N 1.004 123.843 122.820 0.032 0.000 2.422 317 A HA 0.423 4.743 4.320 0.000 0.000 0.302 317 A C -1.475 176.131 177.584 0.036 0.000 1.041 317 A CA -0.558 51.495 52.037 0.026 0.000 0.708 317 A CB 1.613 20.628 19.000 0.024 0.000 1.257 317 A HN 0.685 nan 8.150 nan 0.000 0.414 318 D N 2.568 122.975 120.400 0.012 0.000 2.502 318 D HA 0.390 5.030 4.640 0.000 0.000 0.301 318 D C -1.105 175.166 176.300 -0.049 0.000 1.202 318 D CA 0.052 54.053 54.000 0.001 0.000 0.878 318 D CB -0.051 40.749 40.800 -0.001 0.000 1.062 318 D HN 0.341 nan 8.370 nan 0.000 0.499 319 L N 2.584 123.770 121.223 -0.062 0.000 2.599 319 L HA 0.369 4.709 4.340 0.000 0.000 0.241 319 L C 0.110 176.771 176.870 -0.349 0.000 1.207 319 L CA -0.388 54.360 54.840 -0.153 0.000 0.987 319 L CB 0.834 42.832 42.059 -0.102 0.000 1.318 319 L HN 0.164 nan 8.230 nan 0.000 0.458 320 D N -0.095 120.048 120.400 -0.429 0.000 2.501 320 D HA 0.086 4.726 4.640 0.000 0.000 0.224 320 D C 1.403 177.277 176.300 -0.710 0.000 1.202 320 D CA 0.057 53.553 54.000 -0.841 0.000 0.829 320 D CB 0.704 41.351 40.800 -0.256 0.000 1.023 320 D HN 0.250 nan 8.370 nan 0.000 0.499 321 A N 1.184 123.714 122.820 -0.484 0.000 1.902 321 A HA -0.172 4.148 4.320 0.000 0.000 0.217 321 A C 2.300 179.713 177.584 -0.284 0.000 1.181 321 A CA 2.362 54.203 52.037 -0.327 0.000 0.623 321 A CB -1.201 17.662 19.000 -0.227 0.000 0.818 321 A HN 0.409 nan 8.150 nan 0.000 0.443 322 T N -3.270 111.076 114.554 -0.346 0.000 2.962 322 T HA -0.068 4.282 4.350 0.000 0.000 0.270 322 T C 1.392 176.101 174.700 0.014 0.000 1.088 322 T CA 1.165 63.170 62.100 -0.159 0.000 1.127 322 T CB -0.593 68.211 68.868 -0.107 0.000 0.883 322 T HN 0.228 nan 8.240 nan 0.000 0.493 323 F N 2.214 122.143 119.950 -0.035 0.000 2.365 323 F HA 0.307 4.834 4.527 0.000 0.000 0.300 323 F C 2.497 178.269 175.800 -0.046 0.000 1.090 323 F CA -0.030 57.952 58.000 -0.029 0.000 1.408 323 F CB -1.179 37.797 39.000 -0.040 0.000 1.060 323 F HN 0.413 nan 8.300 nan 0.000 0.534 324 G N -0.307 108.544 108.800 0.085 0.000 3.088 324 G HA2 0.222 4.182 3.960 0.000 0.000 0.217 324 G HA3 0.222 4.182 3.960 0.000 0.000 0.217 324 G C 0.569 175.479 174.900 0.016 0.000 1.159 324 G CA -0.215 44.901 45.100 0.027 0.000 0.760 324 G HN 0.096 nan 8.290 nan 0.000 0.550 325 L N 0.815 122.049 121.223 0.018 0.000 2.380 325 L HA 0.245 4.585 4.340 0.000 0.000 0.273 325 L C 1.317 178.202 176.870 0.024 0.000 1.138 325 L CA -0.649 54.198 54.840 0.012 0.000 0.832 325 L CB 1.151 43.211 42.059 0.002 0.000 1.124 325 L HN 0.015 nan 8.230 nan 0.000 0.454 326 E N 0.815 121.027 120.200 0.019 0.000 2.152 326 E HA -0.041 4.309 4.350 0.000 0.000 0.192 326 E C 0.544 177.156 176.600 0.020 0.000 0.983 326 E CA 0.747 57.159 56.400 0.020 0.000 0.818 326 E CB 0.391 30.101 29.700 0.017 0.000 0.758 326 E HN 0.670 nan 8.360 nan 0.000 0.467 327 T N -1.261 113.304 114.554 0.017 0.000 2.853 327 T HA 0.573 4.923 4.350 0.000 0.000 0.311 327 T C -1.775 172.935 174.700 0.015 0.000 1.307 327 T CA -0.403 61.708 62.100 0.017 0.000 1.019 327 T CB 1.584 70.461 68.868 0.015 0.000 1.264 327 T HN -0.029 nan 8.240 nan 0.000 0.497 328 A N 3.578 126.408 122.820 0.016 0.000 2.301 328 A HA 0.640 4.960 4.320 0.000 0.000 0.298 328 A C -1.248 176.344 177.584 0.013 0.000 1.185 328 A CA -1.311 50.733 52.037 0.012 0.000 0.830 328 A CB 0.413 19.419 19.000 0.011 0.000 1.112 328 A HN 0.734 nan 8.150 nan 0.000 0.508 329 P HA 0.059 nan 4.420 nan 0.000 0.236 329 P C 0.267 177.582 177.300 0.024 0.000 1.177 329 P CA 0.776 63.888 63.100 0.019 0.000 0.773 329 P CB 0.253 31.964 31.700 0.019 0.000 0.878 330 V N -1.509 118.407 119.914 0.003 0.000 3.181 330 V HA 0.437 4.558 4.120 0.000 0.000 0.307 330 V C -1.040 175.033 176.094 -0.034 0.000 1.310 330 V CA -0.592 61.695 62.300 -0.022 0.000 1.067 330 V CB 2.191 33.954 31.823 -0.101 0.000 1.081 330 V HN -0.168 nan 8.190 nan 0.000 0.453 331 T N 1.747 116.257 114.554 -0.074 0.000 2.859 331 T HA 0.739 5.089 4.350 0.000 0.000 0.281 331 T C 0.036 174.643 174.700 -0.154 0.000 1.005 331 T CA 0.697 62.737 62.100 -0.100 0.000 1.025 331 T CB 0.910 69.672 68.868 -0.176 0.000 0.977 331 T HN 1.847 nan 8.240 nan 0.000 0.458 332 G N 1.555 110.292 108.800 -0.106 0.000 2.681 332 G HA2 0.345 4.305 3.960 0.000 0.000 0.220 332 G HA3 0.345 4.305 3.960 0.000 0.000 0.220 332 G C 0.313 175.178 174.900 -0.057 0.000 1.353 332 G CA -0.291 44.757 45.100 -0.087 0.000 0.872 332 G HN 1.891 nan 8.290 nan 0.000 0.557 333 G N -2.525 106.259 108.800 -0.027 0.000 2.698 333 G HA2 0.176 4.136 3.960 0.000 0.000 0.233 333 G HA3 0.176 4.136 3.960 0.000 0.000 0.233 333 G C 0.359 175.269 174.900 0.018 0.000 1.352 333 G CA 0.443 45.549 45.100 0.010 0.000 0.879 333 G HN 2.080 nan 8.290 nan 0.000 0.567 334 V N 1.264 121.192 119.914 0.024 0.000 2.493 334 V HA 0.386 4.506 4.120 0.000 0.000 0.292 334 V C 1.521 177.636 176.094 0.034 0.000 1.016 334 V CA 0.948 63.263 62.300 0.026 0.000 1.097 334 V CB 0.792 32.620 31.823 0.009 0.000 0.947 334 V HN 1.387 nan 8.190 nan 0.000 0.479 335 S N 4.458 120.192 115.700 0.057 0.000 2.589 335 S HA 0.201 4.671 4.470 0.000 0.000 0.265 335 S C 0.804 175.478 174.600 0.123 0.000 1.342 335 S CA -0.408 57.834 58.200 0.069 0.000 1.005 335 S CB 0.572 63.809 63.200 0.061 0.000 0.909 335 S HN 0.491 nan 8.310 nan 0.000 0.555 336 L N 1.554 122.844 121.223 0.112 0.000 2.558 336 L HA 0.316 4.656 4.340 0.000 0.000 0.225 336 L C 1.282 178.287 176.870 0.226 0.000 1.128 336 L CA 0.446 55.383 54.840 0.162 0.000 0.868 336 L CB -0.774 41.341 42.059 0.095 0.000 1.006 336 L HN 0.766 nan 8.230 nan 0.000 0.454 337 E N 1.622 121.911 120.200 0.148 0.000 2.417 337 E HA 0.162 4.513 4.350 0.000 0.000 0.261 337 E C 0.142 176.722 176.600 -0.033 0.000 1.000 337 E CA -0.179 56.257 56.400 0.060 0.000 0.919 337 E CB 0.752 30.462 29.700 0.017 0.000 0.955 337 E HN 0.245 nan 8.360 nan 0.000 0.455 338 A N 6.150 128.835 122.820 -0.226 0.000 2.544 338 A HA 0.185 4.505 4.320 0.000 0.000 0.301 338 A C -0.490 176.851 177.584 -0.405 0.000 1.368 338 A CA -0.102 51.491 52.037 -0.739 0.000 1.045 338 A CB -0.305 18.449 19.000 -0.410 0.000 1.129 338 A HN 0.611 nan 8.150 nan 0.000 0.540 339 K N 2.571 122.665 120.400 -0.510 0.000 2.508 339 K HA 0.598 4.919 4.320 0.000 0.000 0.260 339 K C -2.887 173.379 176.600 -0.557 0.000 0.949 339 K CA -1.769 54.225 56.287 -0.487 0.000 0.834 339 K CB 2.306 34.656 32.500 -0.251 0.000 1.365 339 K HN 0.123 nan 8.250 nan 0.000 0.437 340 P HA -0.078 nan 4.420 nan 0.000 0.221 340 P C 0.199 177.409 177.300 -0.150 0.000 1.155 340 P CA 0.429 63.200 63.100 -0.548 0.000 0.812 340 P CB 0.278 31.550 31.700 -0.713 0.000 0.801 341 L N 1.357 122.479 121.223 -0.169 0.000 2.260 341 L HA 0.260 4.601 4.340 0.000 0.000 0.289 341 L C -0.338 176.510 176.870 -0.037 0.000 1.057 341 L CA -0.383 54.404 54.840 -0.088 0.000 0.811 341 L CB -0.071 41.925 42.059 -0.105 0.000 1.184 341 L HN -0.181 nan 8.230 nan 0.000 0.429 342 L N 5.841 127.053 121.223 -0.018 0.000 2.283 342 L HA 0.436 4.776 4.340 0.000 0.000 0.281 342 L C -0.095 176.735 176.870 -0.066 0.000 1.033 342 L CA -0.357 54.475 54.840 -0.012 0.000 0.848 342 L CB 0.654 42.717 42.059 0.006 0.000 1.226 342 L HN 0.582 nan 8.230 nan 0.000 0.429 343 E N 4.480 124.641 120.200 -0.065 0.000 2.200 343 E HA 0.414 4.764 4.350 0.000 0.000 0.283 343 E C -0.813 175.731 176.600 -0.092 0.000 1.015 343 E CA -0.527 55.817 56.400 -0.092 0.000 0.819 343 E CB 1.866 31.525 29.700 -0.069 0.000 1.081 343 E HN 0.468 nan 8.360 nan 0.000 0.397 344 L N 2.919 124.049 121.223 -0.155 0.000 2.276 344 L HA 0.332 4.672 4.340 0.000 0.000 0.286 344 L C 1.012 177.893 176.870 0.018 0.000 1.061 344 L CA -0.542 54.227 54.840 -0.118 0.000 0.807 344 L CB 0.926 42.787 42.059 -0.329 0.000 1.177 344 L HN 0.635 nan 8.230 nan 0.000 0.429 345 G N 1.532 110.385 108.800 0.089 0.000 2.489 345 G HA2 0.113 4.073 3.960 0.000 0.000 0.271 345 G HA3 0.113 4.073 3.960 0.000 0.000 0.271 345 G C 0.441 175.453 174.900 0.187 0.000 1.427 345 G CA -0.277 44.886 45.100 0.104 0.000 1.057 345 G HN 0.637 nan 8.290 nan 0.000 0.532 346 E N -0.219 120.057 120.200 0.127 0.000 2.463 346 E HA 0.251 4.601 4.350 0.000 0.000 0.193 346 E C 1.218 177.863 176.600 0.075 0.000 1.041 346 E CA -0.197 56.273 56.400 0.116 0.000 0.879 346 E CB 0.356 30.104 29.700 0.079 0.000 0.997 346 E HN 0.470 nan 8.360 nan 0.000 0.478 347 A N 1.298 124.165 122.820 0.078 0.000 2.498 347 A HA 0.424 4.744 4.320 0.000 0.000 0.239 347 A C 0.586 178.191 177.584 0.035 0.000 1.068 347 A CA 0.226 52.290 52.037 0.045 0.000 0.766 347 A CB 0.288 19.310 19.000 0.036 0.000 1.003 347 A HN 0.174 nan 8.150 nan 0.000 0.497 348 A N 2.020 124.845 122.820 0.009 0.000 2.445 348 A HA 0.566 4.886 4.320 0.000 0.000 0.242 348 A C 1.518 179.083 177.584 -0.033 0.000 1.075 348 A CA 0.784 52.814 52.037 -0.012 0.000 0.777 348 A CB -0.691 18.308 19.000 -0.002 0.000 1.013 348 A HN 2.904 nan 8.150 nan 0.000 0.493 349 G N 0.015 108.774 108.800 -0.069 0.000 2.556 349 G HA2 -0.267 3.693 3.960 0.000 0.000 0.283 349 G HA3 -0.267 3.693 3.960 0.000 0.000 0.283 349 G C 0.716 175.484 174.900 -0.221 0.000 1.177 349 G CA 0.544 45.579 45.100 -0.109 0.000 0.978 349 G HN 1.175 nan 8.290 nan 0.000 0.554 350 L N 2.117 123.242 121.223 -0.164 0.000 2.509 350 L HA 0.374 4.714 4.340 0.000 0.000 0.222 350 L C 2.340 179.187 176.870 -0.037 0.000 1.123 350 L CA 0.960 55.695 54.840 -0.175 0.000 0.856 350 L CB -0.362 41.649 42.059 -0.080 0.000 0.985 350 L HN 1.994 nan 8.230 nan 0.000 0.456 351 G N 1.234 110.013 108.800 -0.035 0.000 2.198 351 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 351 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 351 G C 0.126 174.977 174.900 -0.081 0.000 1.025 351 G CA 0.121 45.209 45.100 -0.020 0.000 0.769 351 G HN 0.310 nan 8.290 nan 0.000 0.507 352 I N 0.640 121.121 120.570 -0.148 0.000 2.525 352 I HA 0.687 4.857 4.170 0.000 0.000 0.301 352 I C 0.742 176.572 176.117 -0.478 0.000 0.992 352 I CA 0.005 61.117 61.300 -0.314 0.000 1.162 352 I CB 2.012 39.778 38.000 -0.389 0.000 1.332 352 I HN 0.444 nan 8.210 nan 0.000 0.458 353 S N 2.540 117.934 115.700 -0.510 0.000 2.757 353 S HA 0.533 5.003 4.470 0.000 0.000 0.285 353 S C -0.621 173.884 174.600 -0.158 0.000 1.196 353 S CA -0.824 57.164 58.200 -0.353 0.000 0.856 353 S CB 1.272 64.353 63.200 -0.198 0.000 1.212 353 S HN 0.865 nan 8.310 nan 0.000 0.516 354 H N 0.000 119.059 119.070 -0.018 0.000 2.539 354 H HA 0.000 4.556 4.556 0.000 0.000 0.296 354 H CA 0.000 56.058 56.048 0.017 0.000 1.023 354 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496