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 3k1g_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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.674 32.600 0.124 0.000 1.302 2 K N 4.382 124.787 120.400 0.010 0.000 2.464 2 K HA 0.614 4.934 4.320 0.000 0.000 0.253 2 K C -1.297 175.290 176.600 -0.022 0.000 0.933 2 K CA -0.781 55.501 56.287 -0.007 0.000 0.801 2 K CB 2.666 35.162 32.500 -0.008 0.000 1.271 2 K HN 0.642 nan 8.250 nan 0.000 0.430 3 I N 3.215 123.764 120.570 -0.035 0.000 2.452 3 I HA -0.011 4.159 4.170 0.000 0.000 0.287 3 I C 1.442 177.537 176.117 -0.037 0.000 1.079 3 I CA 0.338 61.611 61.300 -0.046 0.000 1.387 3 I CB 0.733 38.696 38.000 -0.061 0.000 1.404 3 I HN 0.663 nan 8.210 nan 0.000 0.522 4 K N 4.630 125.011 120.400 -0.032 0.000 2.168 4 K HA 0.045 4.365 4.320 0.000 0.000 0.201 4 K C 0.437 177.014 176.600 -0.039 0.000 1.049 4 K CA 0.716 56.989 56.287 -0.025 0.000 0.974 4 K CB 0.458 32.953 32.500 -0.009 0.000 0.792 4 K HN 0.604 nan 8.250 nan 0.000 0.463 5 Q N -0.360 119.411 119.800 -0.048 0.000 2.472 5 Q HA 0.340 4.680 4.340 0.000 0.000 0.281 5 Q C -2.152 173.767 176.000 -0.134 0.000 0.997 5 Q CA -0.751 54.986 55.803 -0.109 0.000 0.828 5 Q CB 2.496 31.169 28.738 -0.108 0.000 1.443 5 Q HN -0.043 nan 8.270 nan 0.000 0.390 6 V N 3.103 122.879 119.914 -0.229 0.000 2.483 6 V HA 0.531 4.652 4.120 0.000 0.000 0.297 6 V C -1.128 174.794 176.094 -0.287 0.000 1.027 6 V CA -0.646 61.554 62.300 -0.168 0.000 0.855 6 V CB 1.485 33.250 31.823 -0.096 0.000 0.995 6 V HN 0.830 nan 8.190 nan 0.000 0.424 7 H N 2.178 121.224 119.070 -0.040 0.000 2.469 7 H HA 0.785 5.341 4.556 0.000 0.000 0.342 7 H C -0.634 174.678 175.328 -0.026 0.000 1.115 7 H CA -0.530 55.499 56.048 -0.030 0.000 1.204 7 H CB 2.185 31.930 29.762 -0.028 0.000 1.492 7 H HN 0.484 nan 8.280 nan 0.000 0.499 8 V N 3.799 123.766 119.914 0.089 0.000 2.789 8 V HA 0.629 4.749 4.120 0.000 0.000 0.311 8 V C -1.136 174.984 176.094 0.043 0.000 1.073 8 V CA -0.669 61.660 62.300 0.048 0.000 0.921 8 V CB 1.612 33.440 31.823 0.008 0.000 1.009 8 V HN 0.974 nan 8.190 nan 0.000 0.426 9 R N 5.044 125.565 120.500 0.036 0.000 2.771 9 R HA 0.916 5.256 4.340 0.000 0.000 0.274 9 R C -0.759 175.551 176.300 0.016 0.000 0.987 9 R CA -0.453 55.663 56.100 0.026 0.000 0.908 9 R CB 2.042 32.359 30.300 0.029 0.000 1.213 9 R HN 0.855 nan 8.270 nan 0.000 0.468 10 A N 1.024 123.848 122.820 0.007 0.000 2.304 10 A HA 0.506 4.826 4.320 0.000 0.000 0.271 10 A C -0.462 177.126 177.584 0.006 0.000 1.091 10 A CA -0.371 51.667 52.037 0.002 0.000 0.812 10 A CB 1.082 20.080 19.000 -0.003 0.000 1.056 10 A HN 0.641 nan 8.150 nan 0.000 0.489 11 S N 0.217 115.919 115.700 0.003 0.000 2.619 11 S HA 0.554 5.024 4.470 0.000 0.000 0.280 11 S C -1.139 173.460 174.600 -0.001 0.000 1.150 11 S CA -0.684 57.519 58.200 0.005 0.000 0.978 11 S CB 0.495 63.701 63.200 0.009 0.000 1.041 11 S HN 0.587 nan 8.310 nan 0.000 0.485 12 K N 4.430 124.830 120.400 -0.000 0.000 2.502 12 K HA 0.547 4.867 4.320 0.000 0.000 0.254 12 K C -1.199 175.401 176.600 0.000 0.000 0.947 12 K CA -0.657 55.629 56.287 -0.001 0.000 0.834 12 K CB 1.359 33.859 32.500 -0.000 0.000 1.112 12 K HN 0.450 nan 8.250 nan 0.000 0.427 13 I N 2.884 123.453 120.570 -0.001 0.000 2.436 13 I HA 0.253 4.423 4.170 0.000 0.000 0.289 13 I C -0.048 176.071 176.117 0.003 0.000 1.010 13 I CA -1.044 60.257 61.300 0.000 0.000 1.098 13 I CB 1.524 39.522 38.000 -0.004 0.000 1.266 13 I HN 0.428 nan 8.210 nan 0.000 0.434 14 K N 5.985 126.390 120.400 0.008 0.000 2.412 14 K HA 0.343 4.663 4.320 0.000 0.000 0.281 14 K C -0.664 175.945 176.600 0.015 0.000 1.027 14 K CA 0.017 56.312 56.287 0.013 0.000 0.989 14 K CB 0.442 32.951 32.500 0.014 0.000 0.935 14 K HN 0.491 nan 8.250 nan 0.000 0.475 15 L N 5.195 126.431 121.223 0.021 0.000 2.350 15 L HA 0.204 4.544 4.340 0.000 0.000 0.275 15 L C 1.353 178.241 176.870 0.030 0.000 1.099 15 L CA -0.310 54.544 54.840 0.023 0.000 0.808 15 L CB 1.002 43.082 42.059 0.034 0.000 1.149 15 L HN 0.739 nan 8.230 nan 0.000 0.442 16 K N 1.116 121.534 120.400 0.029 0.000 2.209 16 K HA -0.055 4.265 4.320 0.000 0.000 0.204 16 K C -0.233 176.390 176.600 0.038 0.000 1.048 16 K CA 1.134 57.440 56.287 0.031 0.000 0.940 16 K CB 0.182 32.701 32.500 0.030 0.000 0.729 16 K HN 0.597 nan 8.250 nan 0.000 0.451 17 E N -0.469 119.762 120.200 0.052 0.000 2.390 17 E HA 0.083 4.433 4.350 0.000 0.000 0.277 17 E C -1.210 175.447 176.600 0.096 0.000 0.939 17 E CA -0.689 55.750 56.400 0.066 0.000 0.769 17 E CB 1.844 31.587 29.700 0.072 0.000 1.251 17 E HN 0.002 nan 8.360 nan 0.000 0.450 18 T N -0.515 114.095 114.554 0.092 0.000 2.779 18 T HA 0.304 4.654 4.350 0.000 0.000 0.296 18 T C -0.351 174.451 174.700 0.169 0.000 0.938 18 T CA -0.500 61.668 62.100 0.112 0.000 1.119 18 T CB -0.019 68.890 68.868 0.068 0.000 0.891 18 T HN 0.291 nan 8.240 nan 0.000 0.526 19 F N 3.302 123.269 119.950 0.029 0.000 2.384 19 F HA 0.547 5.074 4.527 0.000 0.000 0.338 19 F C 0.111 175.930 175.800 0.032 0.000 1.103 19 F CA -0.483 57.535 58.000 0.029 0.000 1.157 19 F CB 1.149 40.173 39.000 0.039 0.000 1.167 19 F HN 0.707 nan 8.300 nan 0.000 0.529 20 T N 7.518 121.696 114.554 -0.626 0.000 2.921 20 T HA 0.625 4.975 4.350 0.000 0.000 0.297 20 T C -0.495 173.804 174.700 -0.667 0.000 1.013 20 T CA -0.481 61.322 62.100 -0.494 0.000 0.990 20 T CB 1.308 70.025 68.868 -0.252 0.000 1.023 20 T HN 0.608 nan 8.240 nan 0.000 0.447 21 I N -0.608 119.665 120.570 -0.494 0.000 3.322 21 I HA 0.854 5.024 4.170 0.000 0.000 0.313 21 I C 1.317 177.244 176.117 -0.317 0.000 1.129 21 I CA -1.493 59.570 61.300 -0.395 0.000 0.963 21 I CB 1.114 38.927 38.000 -0.311 0.000 1.273 21 I HN 0.583 nan 8.210 nan 0.000 0.473 22 A N 1.252 123.916 122.820 -0.260 0.000 1.978 22 A HA -0.003 4.317 4.320 0.000 0.000 0.220 22 A C 1.919 179.338 177.584 -0.275 0.000 1.170 22 A CA 1.596 53.495 52.037 -0.229 0.000 0.636 22 A CB -0.931 17.945 19.000 -0.206 0.000 0.810 22 A HN 0.725 nan 8.150 nan 0.000 0.448 23 L N -2.126 118.862 121.223 -0.392 0.000 2.418 23 L HA 0.317 4.658 4.340 0.000 0.000 0.218 23 L C 1.265 177.621 176.870 -0.857 0.000 1.125 23 L CA 0.432 54.946 54.840 -0.542 0.000 0.835 23 L CB -0.310 41.434 42.059 -0.524 0.000 0.953 23 L HN 0.577 nan 8.230 nan 0.000 0.454 24 G N -0.718 107.554 108.800 -0.880 0.000 2.327 24 G HA2 0.269 4.229 3.960 0.000 0.000 0.291 24 G HA3 0.269 4.229 3.960 0.000 0.000 0.291 24 G C -1.099 173.583 174.900 -0.362 0.000 1.290 24 G CA -0.092 44.615 45.100 -0.654 0.000 0.857 24 G HN -0.053 nan 8.290 nan 0.000 0.520 25 T N -2.420 112.108 114.554 -0.043 0.000 2.930 25 T HA 0.801 5.151 4.350 0.000 0.000 0.290 25 T C -0.961 173.883 174.700 0.239 0.000 1.052 25 T CA -0.674 61.465 62.100 0.066 0.000 1.017 25 T CB 2.127 71.006 68.868 0.019 0.000 1.137 25 T HN 1.866 nan 8.240 nan 0.000 0.511 26 I N 0.602 121.303 120.570 0.219 0.000 2.722 26 I HA 0.449 4.619 4.170 0.000 0.000 0.292 26 I C -0.006 176.206 176.117 0.158 0.000 1.267 26 I CA -0.745 60.678 61.300 0.206 0.000 1.036 26 I CB 2.155 40.302 38.000 0.245 0.000 1.281 26 I HN 1.026 nan 8.210 nan 0.000 0.423 27 E N 3.819 124.082 120.200 0.104 0.000 2.641 27 E HA 0.360 4.710 4.350 0.000 0.000 0.224 27 E C -0.507 176.126 176.600 0.055 0.000 0.951 27 E CA -0.209 56.239 56.400 0.081 0.000 1.102 27 E CB 0.633 30.371 29.700 0.063 0.000 1.091 27 E HN 0.369 nan 8.360 nan 0.000 0.507 28 S N 0.216 115.943 115.700 0.046 0.000 2.548 28 S HA 0.621 5.092 4.470 0.000 0.000 0.276 28 S C -1.286 173.320 174.600 0.010 0.000 1.129 28 S CA -0.413 57.801 58.200 0.024 0.000 0.931 28 S CB 1.652 64.863 63.200 0.019 0.000 1.068 28 S HN 0.353 nan 8.310 nan 0.000 0.480 29 A N 3.862 126.681 122.820 -0.002 0.000 2.666 29 A HA 0.456 4.776 4.320 0.000 0.000 0.312 29 A C -0.722 176.851 177.584 -0.018 0.000 1.471 29 A CA -0.332 51.694 52.037 -0.019 0.000 1.134 29 A CB -0.250 18.733 19.000 -0.028 0.000 1.129 29 A HN 0.706 nan 8.150 nan 0.000 0.539 30 D N 2.259 122.646 120.400 -0.022 0.000 2.392 30 D HA 0.465 5.105 4.640 0.000 0.000 0.228 30 D C 0.101 176.384 176.300 -0.028 0.000 1.074 30 D CA 0.249 54.237 54.000 -0.020 0.000 0.838 30 D CB 1.580 42.369 40.800 -0.017 0.000 1.067 30 D HN 0.541 nan 8.370 nan 0.000 0.511 31 S N 0.035 115.722 115.700 -0.022 0.000 2.732 31 S HA 0.836 5.306 4.470 0.000 0.000 0.293 31 S C -0.854 173.739 174.600 -0.012 0.000 1.159 31 S CA -1.065 57.121 58.200 -0.023 0.000 0.847 31 S CB 1.877 65.062 63.200 -0.024 0.000 1.169 31 S HN 0.340 nan 8.310 nan 0.000 0.501 32 A N 0.892 123.705 122.820 -0.011 0.000 2.260 32 A HA 0.729 5.049 4.320 0.000 0.000 0.314 32 A C -0.508 177.086 177.584 0.016 0.000 1.257 32 A CA -0.750 51.286 52.037 -0.002 0.000 0.871 32 A CB -0.242 18.749 19.000 -0.015 0.000 1.166 32 A HN 0.758 nan 8.150 nan 0.000 0.522 33 I N 3.354 123.944 120.570 0.033 0.000 2.336 33 I HA 0.333 4.503 4.170 0.000 0.000 0.292 33 I C -0.500 175.656 176.117 0.065 0.000 0.991 33 I CA -0.593 60.745 61.300 0.063 0.000 1.227 33 I CB 1.717 39.769 38.000 0.087 0.000 1.366 33 I HN 0.300 nan 8.210 nan 0.000 0.466 34 V N 6.446 126.398 119.914 0.064 0.000 2.630 34 V HA 0.403 4.523 4.120 0.000 0.000 0.305 34 V C -0.257 175.836 176.094 -0.002 0.000 1.046 34 V CA -0.563 61.759 62.300 0.037 0.000 0.934 34 V CB 2.083 33.920 31.823 0.024 0.000 1.003 34 V HN 0.682 nan 8.190 nan 0.000 0.451 35 E N 4.094 124.272 120.200 -0.036 0.000 2.241 35 E HA 0.515 4.865 4.350 0.000 0.000 0.263 35 E C -1.400 175.150 176.600 -0.083 0.000 0.882 35 E CA -0.423 55.872 56.400 -0.175 0.000 0.769 35 E CB 2.521 32.116 29.700 -0.176 0.000 1.185 35 E HN 0.495 nan 8.360 nan 0.000 0.415 36 I N 2.605 123.094 120.570 -0.137 0.000 2.330 36 I HA 0.197 4.367 4.170 0.000 0.000 0.289 36 I C 0.064 176.128 176.117 -0.087 0.000 1.001 36 I CA -0.489 60.760 61.300 -0.086 0.000 1.193 36 I CB 1.351 39.295 38.000 -0.093 0.000 1.345 36 I HN 0.488 nan 8.210 nan 0.000 0.461 37 E N 5.906 126.086 120.200 -0.033 0.000 2.197 37 E HA 0.366 4.717 4.350 0.000 0.000 0.281 37 E C -0.451 176.132 176.600 -0.028 0.000 0.995 37 E CA -0.551 55.835 56.400 -0.023 0.000 0.808 37 E CB 1.366 31.088 29.700 0.036 0.000 1.093 37 E HN 0.670 nan 8.360 nan 0.000 0.394 38 T N 1.311 115.847 114.554 -0.031 0.000 2.881 38 T HA 0.212 4.562 4.350 0.000 0.000 0.278 38 T C 1.026 175.719 174.700 -0.011 0.000 0.982 38 T CA -0.755 61.331 62.100 -0.025 0.000 0.989 38 T CB 1.321 70.175 68.868 -0.024 0.000 1.058 38 T HN 0.490 nan 8.240 nan 0.000 0.529 39 E N 0.761 120.956 120.200 -0.008 0.000 2.110 39 E HA -0.168 4.182 4.350 0.000 0.000 0.193 39 E C 1.969 178.569 176.600 0.000 0.000 0.988 39 E CA 1.563 57.961 56.400 -0.003 0.000 0.804 39 E CB -0.095 29.603 29.700 -0.003 0.000 0.745 39 E HN 0.959 nan 8.360 nan 0.000 0.458 40 E N -0.227 119.974 120.200 0.001 0.000 2.482 40 E HA 0.006 4.356 4.350 0.000 0.000 0.196 40 E C 1.262 177.863 176.600 0.002 0.000 1.047 40 E CA 0.756 57.158 56.400 0.004 0.000 0.869 40 E CB 0.180 29.884 29.700 0.008 0.000 0.836 40 E HN 0.219 nan 8.360 nan 0.000 0.520 41 G N 1.138 109.938 108.800 -0.001 0.000 2.278 41 G HA2 -0.232 3.728 3.960 0.000 0.000 0.210 41 G HA3 -0.232 3.728 3.960 0.000 0.000 0.210 41 G C 0.254 175.147 174.900 -0.011 0.000 1.000 41 G CA -0.010 45.089 45.100 -0.002 0.000 0.635 41 G HN 0.171 nan 8.290 nan 0.000 0.495 42 L N 1.321 122.535 121.223 -0.014 0.000 2.485 42 L HA 0.462 4.802 4.340 0.000 0.000 0.275 42 L C 0.323 177.162 176.870 -0.052 0.000 1.207 42 L CA -0.058 54.767 54.840 -0.025 0.000 0.855 42 L CB 1.115 43.162 42.059 -0.019 0.000 1.114 42 L HN 0.007 nan 8.230 nan 0.000 0.485 43 V N 1.989 121.857 119.914 -0.076 0.000 2.483 43 V HA 0.506 4.626 4.120 0.000 0.000 0.297 43 V C 0.433 176.405 176.094 -0.203 0.000 1.027 43 V CA -0.552 61.652 62.300 -0.160 0.000 0.855 43 V CB 1.626 33.316 31.823 -0.222 0.000 0.995 43 V HN 0.882 nan 8.190 nan 0.000 0.424 44 G N 3.067 111.740 108.800 -0.211 0.000 2.367 44 G HA2 0.609 4.569 3.960 0.000 0.000 0.314 44 G HA3 0.609 4.569 3.960 0.000 0.000 0.314 44 G C -1.439 173.312 174.900 -0.249 0.000 1.130 44 G CA -0.316 44.699 45.100 -0.141 0.000 0.864 44 G HN 0.501 nan 8.290 nan 0.000 0.486 45 Y N 0.099 120.381 120.300 -0.030 0.000 2.387 45 Y HA 0.629 5.179 4.550 0.000 0.000 0.336 45 Y C 0.859 176.758 175.900 -0.003 0.000 1.067 45 Y CA -0.056 58.037 58.100 -0.011 0.000 1.114 45 Y CB 2.607 41.057 38.460 -0.015 0.000 1.208 45 Y HN 0.769 nan 8.280 nan 0.000 0.458 46 G N 1.456 110.340 108.800 0.141 0.000 2.672 46 G HA2 0.588 4.548 3.960 0.000 0.000 0.292 46 G HA3 0.588 4.548 3.960 0.000 0.000 0.292 46 G C -2.045 172.905 174.900 0.082 0.000 1.375 46 G CA -0.791 44.364 45.100 0.091 0.000 0.890 46 G HN 0.520 nan 8.290 nan 0.000 0.476 47 E N -0.685 119.549 120.200 0.056 0.000 2.356 47 E HA 0.611 4.961 4.350 0.000 0.000 0.275 47 E C -0.717 175.893 176.600 0.017 0.000 0.904 47 E CA -1.063 55.358 56.400 0.036 0.000 0.757 47 E CB 2.110 31.826 29.700 0.027 0.000 1.232 47 E HN 0.784 nan 8.360 nan 0.000 0.442 48 G N 1.539 110.342 108.800 0.005 0.000 2.660 48 G HA2 0.539 4.500 3.960 0.000 0.000 0.305 48 G HA3 0.539 4.500 3.960 0.000 0.000 0.305 48 G C -0.454 174.428 174.900 -0.030 0.000 1.329 48 G CA -0.552 44.541 45.100 -0.012 0.000 1.000 48 G HN 0.433 nan 8.290 nan 0.000 0.514 49 G N 3.954 112.728 108.800 -0.043 0.000 2.475 49 G HA2 0.618 4.578 3.960 0.000 0.000 0.322 49 G HA3 0.618 4.578 3.960 0.000 0.000 0.322 49 G C -2.387 172.468 174.900 -0.075 0.000 1.044 49 G CA -1.231 43.834 45.100 -0.058 0.000 1.047 49 G HN 0.448 nan 8.290 nan 0.000 0.436 50 P HA 0.303 nan 4.420 nan 0.000 0.285 50 P C 0.082 177.307 177.300 -0.125 0.000 1.259 50 P CA -0.234 62.815 63.100 -0.085 0.000 0.794 50 P CB 2.162 33.822 31.700 -0.067 0.000 0.940 51 G N 3.283 111.996 108.800 -0.144 0.000 3.378 51 G HA2 0.196 4.156 3.960 0.000 0.000 0.332 51 G HA3 0.196 4.156 3.960 0.000 0.000 0.332 51 G C 0.796 175.543 174.900 -0.255 0.000 1.490 51 G CA -0.468 44.473 45.100 -0.264 0.000 1.068 51 G HN 0.551 nan 8.290 nan 0.000 0.492 52 I N 1.951 122.366 120.570 -0.259 0.000 2.236 52 I HA -0.230 3.940 4.170 0.000 0.000 0.249 52 I C 2.037 178.141 176.117 -0.022 0.000 1.102 52 I CA 1.622 62.853 61.300 -0.114 0.000 1.365 52 I CB 0.172 38.131 38.000 -0.067 0.000 1.051 52 I HN 0.624 nan 8.210 nan 0.000 0.420 53 F N -1.633 118.352 119.950 0.059 0.000 2.732 53 F HA 0.263 4.790 4.527 0.000 0.000 0.303 53 F C 1.474 177.320 175.800 0.077 0.000 1.110 53 F CA -0.323 57.712 58.000 0.058 0.000 1.355 53 F CB -0.240 38.781 39.000 0.036 0.000 1.081 53 F HN -0.125 nan 8.300 nan 0.000 0.565 54 I N 0.836 121.531 120.570 0.209 0.000 3.345 54 I HA -0.017 4.153 4.170 0.000 0.000 0.258 54 I C 2.293 178.587 176.117 0.295 0.000 1.134 54 I CA 1.574 63.016 61.300 0.236 0.000 1.457 54 I CB -0.757 37.297 38.000 0.090 0.000 1.425 54 I HN 0.282 nan 8.210 nan 0.000 0.461 55 T N -2.534 112.152 114.554 0.220 0.000 2.990 55 T HA 0.333 4.683 4.350 0.000 0.000 0.250 55 T C 1.544 176.466 174.700 0.369 0.000 1.041 55 T CA 0.779 63.123 62.100 0.407 0.000 1.010 55 T CB 0.853 69.887 68.868 0.276 0.000 1.003 55 T HN 0.463 nan 8.240 nan 0.000 0.499 56 G N 1.309 110.232 108.800 0.205 0.000 2.225 56 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 56 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 56 G C -0.130 174.849 174.900 0.132 0.000 0.988 56 G CA 0.105 45.304 45.100 0.165 0.000 0.625 56 G HN 0.661 nan 8.290 nan 0.000 0.527 57 E N 1.362 121.634 120.200 0.120 0.000 2.398 57 E HA 0.476 4.826 4.350 0.000 0.000 0.263 57 E C 0.801 177.401 176.600 0.001 0.000 1.046 57 E CA 0.735 57.165 56.400 0.050 0.000 0.908 57 E CB 0.642 30.340 29.700 -0.004 0.000 0.963 57 E HN 0.477 nan 8.360 nan 0.000 0.431 58 T N -0.573 113.975 114.554 -0.009 0.000 2.930 58 T HA 0.239 4.589 4.350 0.000 0.000 0.290 58 T C 0.541 175.221 174.700 -0.033 0.000 1.052 58 T CA -0.927 61.160 62.100 -0.021 0.000 1.017 58 T CB 1.158 70.022 68.868 -0.008 0.000 1.137 58 T HN 0.312 nan 8.240 nan 0.000 0.511 59 L N 1.726 122.929 121.223 -0.034 0.000 2.093 59 L HA 0.207 4.547 4.340 0.000 0.000 0.208 59 L C 2.687 179.536 176.870 -0.036 0.000 1.085 59 L CA 2.401 57.220 54.840 -0.035 0.000 0.755 59 L CB -1.407 40.634 42.059 -0.029 0.000 0.904 59 L HN 0.944 nan 8.230 nan 0.000 0.435 60 A N -0.460 122.343 122.820 -0.029 0.000 1.877 60 A HA -0.075 4.245 4.320 0.000 0.000 0.216 60 A C 2.344 179.903 177.584 -0.042 0.000 1.186 60 A CA 1.614 53.633 52.037 -0.030 0.000 0.620 60 A CB -1.605 17.382 19.000 -0.020 0.000 0.822 60 A HN 0.510 nan 8.150 nan 0.000 0.443 61 G N -1.390 107.386 108.800 -0.039 0.000 2.408 61 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 61 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 61 G C 1.555 176.404 174.900 -0.084 0.000 1.150 61 G CA 1.621 46.691 45.100 -0.051 0.000 0.776 61 G HN 0.435 nan 8.290 nan 0.000 0.542 62 T N 1.367 115.874 114.554 -0.077 0.000 2.708 62 T HA -0.027 4.323 4.350 0.000 0.000 0.266 62 T C 2.434 177.066 174.700 -0.114 0.000 1.037 62 T CA 0.874 62.915 62.100 -0.098 0.000 1.146 62 T CB -0.203 68.623 68.868 -0.071 0.000 0.865 62 T HN 0.145 nan 8.240 nan 0.000 0.435 63 L N 0.652 121.825 121.223 -0.083 0.000 2.017 63 L HA -0.114 4.227 4.340 0.000 0.000 0.208 63 L C 2.810 179.616 176.870 -0.106 0.000 1.073 63 L CA 1.514 56.307 54.840 -0.078 0.000 0.745 63 L CB -0.502 41.527 42.059 -0.050 0.000 0.894 63 L HN 0.340 nan 8.230 nan 0.000 0.432 64 E N -0.277 119.859 120.200 -0.108 0.000 2.038 64 E HA -0.232 4.118 4.350 0.000 0.000 0.195 64 E C 2.010 178.490 176.600 -0.200 0.000 1.000 64 E CA 2.068 58.396 56.400 -0.121 0.000 0.803 64 E CB 0.050 29.692 29.700 -0.096 0.000 0.750 64 E HN 0.414 nan 8.360 nan 0.000 0.448 65 T N 1.402 115.792 114.554 -0.275 0.000 2.684 65 T HA -0.158 4.192 4.350 0.000 0.000 0.267 65 T C 1.937 176.196 174.700 -0.736 0.000 1.036 65 T CA 1.465 63.248 62.100 -0.529 0.000 1.148 65 T CB -0.263 68.276 68.868 -0.547 0.000 0.863 65 T HN 0.198 nan 8.240 nan 0.000 0.436 66 I N 0.901 121.202 120.570 -0.448 0.000 2.248 66 I HA -0.216 3.954 4.170 0.000 0.000 0.248 66 I C 2.651 178.673 176.117 -0.159 0.000 1.107 66 I CA 1.483 62.629 61.300 -0.256 0.000 1.373 66 I CB -0.413 37.531 38.000 -0.094 0.000 1.055 66 I HN 0.357 nan 8.210 nan 0.000 0.418 67 E N 0.662 120.769 120.200 -0.156 0.000 2.077 67 E HA -0.193 4.157 4.350 0.000 0.000 0.193 67 E C 2.339 178.889 176.600 -0.084 0.000 0.989 67 E CA 1.076 57.417 56.400 -0.098 0.000 0.800 67 E CB -0.049 29.599 29.700 -0.087 0.000 0.746 67 E HN 0.474 nan 8.360 nan 0.000 0.452 68 L N 0.033 121.173 121.223 -0.138 0.000 2.046 68 L HA -0.174 4.166 4.340 0.000 0.000 0.208 68 L C 2.299 179.218 176.870 0.081 0.000 1.077 68 L CA 0.764 55.564 54.840 -0.066 0.000 0.747 68 L CB -0.443 41.547 42.059 -0.116 0.000 0.896 68 L HN 0.130 nan 8.230 nan 0.000 0.432 69 F N 0.722 120.639 119.950 -0.056 0.000 2.075 69 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 69 F C 2.610 178.364 175.800 -0.077 0.000 1.113 69 F CA 0.997 58.955 58.000 -0.070 0.000 1.218 69 F CB -1.761 37.190 39.000 -0.081 0.000 0.984 69 F HN 0.026 nan 8.300 nan 0.000 0.472 70 G N -0.477 108.398 108.800 0.126 0.000 2.469 70 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 70 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 70 G C 1.577 176.469 174.900 -0.013 0.000 1.150 70 G CA 0.722 45.833 45.100 0.018 0.000 0.763 70 G HN 0.263 nan 8.290 nan 0.000 0.561 71 Q N 0.160 119.956 119.800 -0.007 0.000 2.230 71 Q HA 0.153 4.493 4.340 0.000 0.000 0.202 71 Q C 2.770 178.766 176.000 -0.007 0.000 0.963 71 Q CA 1.099 56.891 55.803 -0.020 0.000 0.866 71 Q CB -0.360 28.366 28.738 -0.021 0.000 0.931 71 Q HN 0.495 nan 8.270 nan 0.000 0.452 72 A N 0.967 123.798 122.820 0.018 0.000 2.072 72 A HA 0.001 4.321 4.320 0.000 0.000 0.216 72 A C 1.841 179.412 177.584 -0.021 0.000 1.156 72 A CA 0.552 52.595 52.037 0.009 0.000 0.701 72 A CB -0.359 18.665 19.000 0.040 0.000 0.816 72 A HN 0.443 nan 8.150 nan 0.000 0.458 73 I N -3.477 117.074 120.570 -0.032 0.000 3.956 73 I HA 0.352 4.522 4.170 0.000 0.000 0.333 73 I C 0.000 176.085 176.117 -0.055 0.000 1.302 73 I CA -0.422 60.842 61.300 -0.060 0.000 1.122 73 I CB -0.102 37.844 38.000 -0.090 0.000 1.013 73 I HN -0.041 nan 8.210 nan 0.000 0.405 74 I N 3.446 123.989 120.570 -0.045 0.000 2.775 74 I HA 0.053 4.223 4.170 0.000 0.000 0.290 74 I C 1.559 177.653 176.117 -0.038 0.000 1.203 74 I CA 1.664 62.938 61.300 -0.044 0.000 1.433 74 I CB 0.381 38.356 38.000 -0.042 0.000 1.354 74 I HN 0.586 nan 8.210 nan 0.000 0.579 75 G N 5.102 113.881 108.800 -0.035 0.000 2.217 75 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 75 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 75 G C 0.167 175.049 174.900 -0.029 0.000 0.990 75 G CA -0.351 44.733 45.100 -0.028 0.000 0.627 75 G HN 0.453 nan 8.290 nan 0.000 0.522 76 L N 0.475 121.674 121.223 -0.040 0.000 2.439 76 L HA 0.474 4.814 4.340 0.000 0.000 0.259 76 L C 0.585 177.433 176.870 -0.037 0.000 1.129 76 L CA -1.042 53.773 54.840 -0.042 0.000 0.803 76 L CB 0.737 42.759 42.059 -0.062 0.000 1.161 76 L HN 0.162 nan 8.230 nan 0.000 0.462 77 N N 1.219 119.906 118.700 -0.022 0.000 2.434 77 N HA 0.200 4.940 4.740 0.000 0.000 0.272 77 N C -2.043 173.448 175.510 -0.032 0.000 1.040 77 N CA -1.933 51.121 53.050 0.008 0.000 0.956 77 N CB 1.835 40.357 38.487 0.058 0.000 1.108 77 N HN 0.196 nan 8.380 nan 0.000 0.481 78 P HA -0.046 nan 4.420 nan 0.000 0.219 78 P C 0.767 177.888 177.300 -0.299 0.000 1.146 78 P CA 1.098 64.064 63.100 -0.225 0.000 0.808 78 P CB 0.033 31.556 31.700 -0.294 0.000 0.779 79 F N -1.225 118.645 119.950 -0.132 0.000 2.451 79 F HA -0.045 4.482 4.527 0.000 0.000 0.299 79 F C 1.429 177.152 175.800 -0.128 0.000 1.101 79 F CA 0.793 58.713 58.000 -0.133 0.000 1.436 79 F CB -0.807 38.142 39.000 -0.085 0.000 1.074 79 F HN -0.116 nan 8.300 nan 0.000 0.553 80 N N 1.279 119.998 118.700 0.031 0.000 3.243 80 N HA -0.033 4.708 4.740 0.000 0.000 0.310 80 N C 1.422 176.873 175.510 -0.098 0.000 1.313 80 N CA 0.098 53.137 53.050 -0.018 0.000 1.204 80 N CB -0.520 37.955 38.487 -0.020 0.000 1.483 80 N HN 0.162 nan 8.380 nan 0.000 0.553 81 I N 0.460 120.945 120.570 -0.141 0.000 2.454 81 I HA -0.184 3.986 4.170 0.000 0.000 0.254 81 I C 1.827 177.804 176.117 -0.232 0.000 1.156 81 I CA 1.361 62.530 61.300 -0.219 0.000 1.433 81 I CB 0.136 37.970 38.000 -0.277 0.000 1.082 81 I HN 0.264 nan 8.210 nan 0.000 0.432 82 E N 0.549 120.656 120.200 -0.155 0.000 2.031 82 E HA -0.296 4.054 4.350 0.000 0.000 0.193 82 E C 2.183 178.734 176.600 -0.082 0.000 0.994 82 E CA 1.450 57.784 56.400 -0.111 0.000 0.800 82 E CB -0.368 29.331 29.700 -0.001 0.000 0.752 82 E HN 0.543 nan 8.360 nan 0.000 0.447 83 K N 0.732 121.088 120.400 -0.074 0.000 2.103 83 K HA -0.058 4.262 4.320 0.000 0.000 0.204 83 K C 2.297 178.827 176.600 -0.116 0.000 1.052 83 K CA 0.578 56.822 56.287 -0.071 0.000 0.945 83 K CB -0.082 32.384 32.500 -0.057 0.000 0.722 83 K HN 0.016 nan 8.250 nan 0.000 0.443 84 I N 0.714 121.185 120.570 -0.166 0.000 2.208 84 I HA -0.320 3.850 4.170 0.000 0.000 0.245 84 I C 2.341 178.248 176.117 -0.350 0.000 1.097 84 I CA 1.252 62.398 61.300 -0.257 0.000 1.363 84 I CB -0.381 37.443 38.000 -0.294 0.000 1.051 84 I HN 0.342 nan 8.210 nan 0.000 0.413 85 H N 0.052 118.968 119.070 -0.257 0.000 2.395 85 H HA -0.145 4.411 4.556 0.000 0.000 0.299 85 H C 2.101 177.329 175.328 -0.166 0.000 1.070 85 H CA 1.384 57.294 56.048 -0.230 0.000 1.356 85 H CB 0.020 29.645 29.762 -0.227 0.000 1.401 85 H HN 0.446 nan 8.280 nan 0.000 0.524 86 E N 0.774 120.954 120.200 -0.032 0.000 2.058 86 E HA -0.129 4.221 4.350 0.000 0.000 0.194 86 E C 2.277 178.838 176.600 -0.065 0.000 0.997 86 E CA 1.220 57.604 56.400 -0.026 0.000 0.801 86 E CB 0.194 29.881 29.700 -0.022 0.000 0.746 86 E HN 0.097 nan 8.360 nan 0.000 0.450 87 V N 1.111 120.955 119.914 -0.116 0.000 2.295 87 V HA -0.300 3.820 4.120 0.000 0.000 0.246 87 V C 2.487 178.472 176.094 -0.183 0.000 1.049 87 V CA 2.066 64.291 62.300 -0.126 0.000 1.024 87 V CB -0.433 31.305 31.823 -0.142 0.000 0.648 87 V HN 0.390 nan 8.190 nan 0.000 0.447 88 M N -0.493 118.877 119.600 -0.383 0.000 2.175 88 M HA -0.166 4.314 4.480 0.000 0.000 0.264 88 M C 1.928 178.095 176.300 -0.221 0.000 1.063 88 M CA 1.691 56.587 55.300 -0.673 0.000 1.119 88 M CB -0.663 31.203 32.600 -1.222 0.000 1.377 88 M HN 0.309 nan 8.290 nan 0.000 0.415 89 D N 0.430 120.764 120.400 -0.109 0.000 2.178 89 D HA -0.131 4.509 4.640 0.000 0.000 0.202 89 D C 1.844 178.172 176.300 0.046 0.000 0.974 89 D CA 1.141 55.151 54.000 0.017 0.000 0.841 89 D CB -0.201 40.626 40.800 0.044 0.000 0.953 89 D HN 0.344 nan 8.370 nan 0.000 0.478 90 K N 0.282 120.696 120.400 0.023 0.000 2.167 90 K HA 0.016 4.336 4.320 0.000 0.000 0.203 90 K C 2.068 178.708 176.600 0.068 0.000 1.052 90 K CA 0.396 56.706 56.287 0.039 0.000 0.956 90 K CB 0.119 32.631 32.500 0.020 0.000 0.735 90 K HN 0.064 nan 8.250 nan 0.000 0.451 91 I N -0.139 120.491 120.570 0.100 0.000 2.233 91 I HA -0.116 4.054 4.170 0.000 0.000 0.243 91 I C 1.050 177.271 176.117 0.173 0.000 1.093 91 I CA 0.471 61.866 61.300 0.159 0.000 1.380 91 I CB 0.180 38.353 38.000 0.288 0.000 1.067 91 I HN 0.023 nan 8.210 nan 0.000 0.413 92 S N -0.381 115.455 115.700 0.227 0.000 2.532 92 S HA 0.605 5.075 4.470 0.000 0.000 0.299 92 S C 0.421 175.128 174.600 0.178 0.000 1.105 92 S CA -0.417 57.901 58.200 0.197 0.000 1.018 92 S CB 1.864 65.208 63.200 0.240 0.000 1.021 92 S HN 0.202 nan 8.310 nan 0.000 0.483 93 A N 3.566 126.487 122.820 0.167 0.000 2.167 93 A HA 0.411 4.731 4.320 0.000 0.000 0.214 93 A C 0.165 177.927 177.584 0.296 0.000 1.151 93 A CA 0.380 52.527 52.037 0.183 0.000 0.735 93 A CB -0.256 18.829 19.000 0.142 0.000 0.802 93 A HN 0.990 nan 8.150 nan 0.000 0.467 94 F N -1.565 118.446 119.950 0.102 0.000 3.102 94 F HA 0.490 5.017 4.527 0.000 0.000 0.359 94 F C -0.640 175.232 175.800 0.119 0.000 1.243 94 F CA -0.273 57.794 58.000 0.112 0.000 1.215 94 F CB 0.802 39.855 39.000 0.088 0.000 1.549 94 F HN 0.123 nan 8.300 nan 0.000 0.657 95 A N 7.394 129.963 122.820 -0.418 0.000 3.208 95 A HA 0.390 4.710 4.320 0.000 0.000 0.252 95 A C -2.492 174.948 177.584 -0.240 0.000 1.225 95 A CA -0.556 51.288 52.037 -0.322 0.000 0.980 95 A CB -0.045 18.917 19.000 -0.062 0.000 1.414 95 A HN 0.359 nan 8.150 nan 0.000 0.721 96 P HA -0.208 nan 4.420 nan 0.000 0.216 96 P C 1.602 178.848 177.300 -0.090 0.000 1.150 96 P CA 1.981 64.968 63.100 -0.188 0.000 0.837 96 P CB 0.245 31.815 31.700 -0.216 0.000 0.786 97 A N 0.742 123.491 122.820 -0.118 0.000 1.877 97 A HA -0.050 4.270 4.320 0.000 0.000 0.216 97 A C 2.562 180.139 177.584 -0.011 0.000 1.186 97 A CA 2.295 54.294 52.037 -0.065 0.000 0.620 97 A CB -1.574 17.379 19.000 -0.079 0.000 0.822 97 A HN 0.234 nan 8.150 nan 0.000 0.443 98 A N -0.051 122.769 122.820 -0.000 0.000 1.858 98 A HA -0.182 4.138 4.320 0.000 0.000 0.216 98 A C 2.118 179.852 177.584 0.249 0.000 1.190 98 A CA 1.894 53.972 52.037 0.068 0.000 0.617 98 A CB -0.517 18.445 19.000 -0.064 0.000 0.827 98 A HN 0.545 nan 8.150 nan 0.000 0.443 99 K N -0.272 120.304 120.400 0.294 0.000 2.063 99 K HA -0.079 4.241 4.320 0.000 0.000 0.208 99 K C 2.285 178.930 176.600 0.075 0.000 1.048 99 K CA 1.153 57.526 56.287 0.143 0.000 0.928 99 K CB -0.359 32.192 32.500 0.084 0.000 0.713 99 K HN 0.447 nan 8.250 nan 0.000 0.442 100 A N 1.636 124.506 122.820 0.083 0.000 1.933 100 A HA -0.129 4.191 4.320 0.000 0.000 0.218 100 A C 2.400 180.023 177.584 0.065 0.000 1.175 100 A CA 1.830 53.913 52.037 0.076 0.000 0.628 100 A CB -0.693 18.329 19.000 0.037 0.000 0.814 100 A HN 0.338 nan 8.150 nan 0.000 0.444 101 A N -0.086 122.768 122.820 0.057 0.000 1.902 101 A HA -0.076 4.244 4.320 0.000 0.000 0.217 101 A C 2.024 179.636 177.584 0.047 0.000 1.181 101 A CA 1.687 53.755 52.037 0.051 0.000 0.623 101 A CB -0.444 18.583 19.000 0.046 0.000 0.818 101 A HN 0.412 nan 8.150 nan 0.000 0.443 102 I N 0.299 120.896 120.570 0.045 0.000 2.233 102 I HA -0.166 4.004 4.170 0.000 0.000 0.243 102 I C 2.311 178.404 176.117 -0.040 0.000 1.093 102 I CA 1.648 62.942 61.300 -0.010 0.000 1.380 102 I CB -1.353 36.613 38.000 -0.057 0.000 1.067 102 I HN 0.468 nan 8.210 nan 0.000 0.413 103 D N 1.507 121.895 120.400 -0.019 0.000 2.106 103 D HA -0.221 4.419 4.640 0.000 0.000 0.191 103 D C 2.293 178.717 176.300 0.207 0.000 0.997 103 D CA 1.653 55.712 54.000 0.099 0.000 0.834 103 D CB -0.029 40.923 40.800 0.252 0.000 0.956 103 D HN 0.312 nan 8.370 nan 0.000 0.448 104 I N 1.191 121.855 120.570 0.155 0.000 2.163 104 I HA -0.279 3.892 4.170 0.000 0.000 0.243 104 I C 2.782 178.963 176.117 0.107 0.000 1.085 104 I CA 1.263 62.648 61.300 0.141 0.000 1.347 104 I CB -0.349 37.699 38.000 0.080 0.000 1.044 104 I HN 0.029 nan 8.210 nan 0.000 0.408 105 A N -0.270 122.581 122.820 0.052 0.000 1.933 105 A HA -0.232 4.088 4.320 0.000 0.000 0.218 105 A C 2.424 179.980 177.584 -0.046 0.000 1.175 105 A CA 1.826 53.866 52.037 0.005 0.000 0.628 105 A CB -1.174 17.808 19.000 -0.030 0.000 0.814 105 A HN 0.560 nan 8.150 nan 0.000 0.444 106 C N -2.403 116.852 119.300 -0.075 0.000 2.440 106 C HA -0.057 4.403 4.460 0.000 0.000 0.278 106 C C 2.450 177.276 174.990 -0.273 0.000 1.295 106 C CA 0.829 59.724 59.018 -0.204 0.000 1.738 106 C CB -1.603 25.977 27.740 -0.267 0.000 1.987 106 C HN 0.717 nan 8.230 nan 0.000 0.492 107 Y N 0.725 120.947 120.300 -0.130 0.000 2.314 107 Y HA -0.142 4.408 4.550 0.000 0.000 0.293 107 Y C 2.305 178.115 175.900 -0.149 0.000 1.129 107 Y CA 1.795 59.814 58.100 -0.135 0.000 1.201 107 Y CB -0.310 38.112 38.460 -0.063 0.000 0.999 107 Y HN 0.305 nan 8.280 nan 0.000 0.541 108 D N 0.195 120.611 120.400 0.027 0.000 2.117 108 D HA -0.163 4.477 4.640 0.000 0.000 0.197 108 D C 2.029 178.289 176.300 -0.067 0.000 0.987 108 D CA 1.266 55.257 54.000 -0.015 0.000 0.829 108 D CB -0.229 40.590 40.800 0.031 0.000 0.961 108 D HN 0.279 nan 8.370 nan 0.000 0.460 109 L N -0.307 120.844 121.223 -0.120 0.000 2.046 109 L HA -0.144 4.196 4.340 0.000 0.000 0.208 109 L C 2.775 179.494 176.870 -0.251 0.000 1.077 109 L CA 0.792 55.535 54.840 -0.162 0.000 0.747 109 L CB -0.349 41.595 42.059 -0.191 0.000 0.896 109 L HN 0.135 nan 8.230 nan 0.000 0.432 110 M N -0.633 118.707 119.600 -0.434 0.000 2.080 110 M HA -0.183 4.297 4.480 0.000 0.000 0.260 110 M C 2.335 178.540 176.300 -0.157 0.000 1.068 110 M CA 2.111 57.003 55.300 -0.681 0.000 1.109 110 M CB -1.013 31.144 32.600 -0.737 0.000 1.342 110 M HN 0.383 nan 8.290 nan 0.000 0.405 111 G N -0.366 108.384 108.800 -0.084 0.000 2.421 111 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 111 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 111 G C 1.369 176.266 174.900 -0.005 0.000 1.171 111 G CA 0.603 45.690 45.100 -0.022 0.000 0.775 111 G HN 0.511 nan 8.290 nan 0.000 0.543 112 Q N -0.240 119.546 119.800 -0.022 0.000 2.124 112 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 112 Q C 2.482 178.499 176.000 0.029 0.000 0.977 112 Q CA 1.436 57.238 55.803 -0.001 0.000 0.850 112 Q CB -0.107 28.626 28.738 -0.009 0.000 0.901 112 Q HN 0.341 nan 8.270 nan 0.000 0.429 113 K N 0.988 121.421 120.400 0.055 0.000 2.103 113 K HA -0.033 4.287 4.320 0.000 0.000 0.204 113 K C 1.645 178.332 176.600 0.144 0.000 1.052 113 K CA 1.376 57.739 56.287 0.127 0.000 0.945 113 K CB -0.315 32.341 32.500 0.259 0.000 0.722 113 K HN 0.146 nan 8.250 nan 0.000 0.443 114 A N 0.264 123.192 122.820 0.180 0.000 2.167 114 A HA 0.010 4.330 4.320 0.000 0.000 0.214 114 A C -0.082 177.537 177.584 0.059 0.000 1.151 114 A CA 0.753 52.866 52.037 0.128 0.000 0.735 114 A CB -0.304 18.795 19.000 0.166 0.000 0.802 114 A HN 0.490 nan 8.150 nan 0.000 0.467 115 Q N -1.561 118.266 119.800 0.045 0.000 2.464 115 Q HA -0.156 4.184 4.340 0.000 0.000 0.304 115 Q C -1.231 174.771 176.000 0.004 0.000 1.401 115 Q CA 0.689 56.504 55.803 0.020 0.000 0.806 115 Q CB -2.018 26.731 28.738 0.019 0.000 1.134 115 Q HN 0.637 nan 8.270 nan 0.000 0.411 116 L N -0.011 121.207 121.223 -0.009 0.000 2.445 116 L HA 0.614 4.954 4.340 0.000 0.000 0.262 116 L C -2.208 174.609 176.870 -0.088 0.000 0.974 116 L CA -2.318 52.492 54.840 -0.050 0.000 0.822 116 L CB 2.057 44.088 42.059 -0.048 0.000 1.339 116 L HN -0.131 nan 8.230 nan 0.000 0.409 117 P HA 0.001 nan 4.420 nan 0.000 0.271 117 P C 0.581 177.751 177.300 -0.216 0.000 1.218 117 P CA -0.394 62.626 63.100 -0.133 0.000 0.780 117 P CB 1.288 32.914 31.700 -0.124 0.000 0.901 118 L N 4.481 125.595 121.223 -0.183 0.000 2.081 118 L HA -0.235 4.105 4.340 0.000 0.000 0.212 118 L C 2.476 179.392 176.870 0.077 0.000 1.080 118 L CA 1.963 56.727 54.840 -0.127 0.000 0.754 118 L CB -1.903 39.948 42.059 -0.346 0.000 0.893 118 L HN 0.443 nan 8.230 nan 0.000 0.433 119 Y N -1.739 118.828 120.300 0.445 0.000 2.384 119 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 119 Y C 2.110 178.097 175.900 0.144 0.000 1.152 119 Y CA 1.145 59.397 58.100 0.254 0.000 1.258 119 Y CB -1.205 37.345 38.460 0.150 0.000 0.979 119 Y HN 0.269 nan 8.280 nan 0.000 0.549 120 Q N 0.794 120.384 119.800 -0.351 0.000 2.230 120 Q HA 0.028 4.368 4.340 0.000 0.000 0.202 120 Q C 2.134 178.133 176.000 -0.002 0.000 0.963 120 Q CA 1.143 56.846 55.803 -0.168 0.000 0.866 120 Q CB -0.118 28.446 28.738 -0.291 0.000 0.931 120 Q HN 0.634 nan 8.270 nan 0.000 0.452 121 L N -0.165 121.069 121.223 0.020 0.000 2.509 121 L HA 0.036 4.377 4.340 0.000 0.000 0.222 121 L C 1.642 178.581 176.870 0.114 0.000 1.123 121 L CA 0.246 55.139 54.840 0.088 0.000 0.856 121 L CB 0.034 42.170 42.059 0.127 0.000 0.985 121 L HN 0.084 nan 8.230 nan 0.000 0.456 122 L N -0.987 120.300 121.223 0.106 0.000 2.667 122 L HA 0.336 4.676 4.340 0.000 0.000 0.232 122 L C 1.308 178.234 176.870 0.093 0.000 1.138 122 L CA 0.563 55.456 54.840 0.088 0.000 0.921 122 L CB 0.220 42.313 42.059 0.056 0.000 1.180 122 L HN 0.369 nan 8.230 nan 0.000 0.487 123 G N -1.233 107.636 108.800 0.116 0.000 2.901 123 G HA2 -0.138 3.823 3.960 0.000 0.000 0.194 123 G HA3 -0.138 3.823 3.960 0.000 0.000 0.194 123 G C 0.946 175.948 174.900 0.171 0.000 1.020 123 G CA -0.164 45.006 45.100 0.118 0.000 0.787 123 G HN 0.286 nan 8.290 nan 0.000 0.477 124 G N -0.283 108.652 108.800 0.225 0.000 2.212 124 G HA2 -0.363 3.597 3.960 0.000 0.000 0.267 124 G HA3 -0.363 3.597 3.960 0.000 0.000 0.267 124 G C 0.969 176.025 174.900 0.259 0.000 1.002 124 G CA 1.411 46.681 45.100 0.284 0.000 0.729 124 G HN 1.375 nan 8.290 nan 0.000 0.517 125 Y N 0.649 121.001 120.300 0.088 0.000 2.128 125 Y HA 0.146 4.697 4.550 0.000 0.000 0.284 125 Y C 1.377 177.280 175.900 0.006 0.000 1.154 125 Y CA 2.012 60.136 58.100 0.039 0.000 1.149 125 Y CB 0.314 38.786 38.460 0.021 0.000 0.976 125 Y HN 0.368 nan 8.280 nan 0.000 0.505 126 D N -2.113 118.278 120.400 -0.014 0.000 2.579 126 D HA 0.137 4.778 4.640 0.000 0.000 0.257 126 D C -0.843 175.234 176.300 -0.372 0.000 1.176 126 D CA -0.395 53.489 54.000 -0.195 0.000 0.914 126 D CB 0.940 41.637 40.800 -0.172 0.000 1.431 126 D HN 0.192 nan 8.370 nan 0.000 0.454 127 N N 0.444 118.848 118.700 -0.494 0.000 2.282 127 N HA 0.085 4.825 4.740 0.000 0.000 0.240 127 N C -0.685 174.498 175.510 -0.546 0.000 1.182 127 N CA -0.206 52.297 53.050 -0.913 0.000 0.874 127 N CB 0.340 38.392 38.487 -0.726 0.000 1.126 127 N HN 0.547 nan 8.380 nan 0.000 0.516 128 Q N -2.095 117.491 119.800 -0.356 0.000 2.633 128 Q HA 0.616 4.956 4.340 0.000 0.000 0.289 128 Q C -2.061 173.848 176.000 -0.151 0.000 0.940 128 Q CA -1.106 54.561 55.803 -0.227 0.000 0.785 128 Q CB 1.726 30.363 28.738 -0.168 0.000 1.467 128 Q HN -0.105 nan 8.270 nan 0.000 0.401 129 V N 1.253 121.107 119.914 -0.102 0.000 3.049 129 V HA 0.682 4.802 4.120 0.000 0.000 0.309 129 V C -1.725 174.357 176.094 -0.020 0.000 1.148 129 V CA -0.884 61.385 62.300 -0.052 0.000 0.990 129 V CB 2.238 34.038 31.823 -0.039 0.000 1.039 129 V HN 0.816 nan 8.190 nan 0.000 0.430 130 I N 4.286 124.858 120.570 0.003 0.000 2.362 130 I HA 0.450 4.620 4.170 0.000 0.000 0.289 130 I C 0.015 176.177 176.117 0.075 0.000 0.994 130 I CA -0.246 61.069 61.300 0.025 0.000 1.158 130 I CB 1.860 39.866 38.000 0.011 0.000 1.315 130 I HN 0.669 nan 8.210 nan 0.000 0.451 131 T N 3.614 118.254 114.554 0.144 0.000 2.918 131 T HA 0.364 4.714 4.350 0.000 0.000 0.286 131 T C -0.359 174.538 174.700 0.328 0.000 1.026 131 T CA -0.665 61.557 62.100 0.204 0.000 1.031 131 T CB 1.235 70.236 68.868 0.222 0.000 1.046 131 T HN 0.702 nan 8.240 nan 0.000 0.479 132 D N 2.152 122.697 120.400 0.242 0.000 2.425 132 D HA 0.460 5.100 4.640 0.000 0.000 0.274 132 D C -0.256 176.147 176.300 0.171 0.000 1.242 132 D CA -0.471 53.666 54.000 0.228 0.000 1.060 132 D CB 0.431 41.296 40.800 0.110 0.000 1.112 132 D HN 0.569 nan 8.370 nan 0.000 0.561 133 I N -1.650 118.873 120.570 -0.078 0.000 2.692 133 I HA 0.282 4.452 4.170 0.000 0.000 0.293 133 I C -1.079 174.964 176.117 -0.122 0.000 1.200 133 I CA -0.448 60.723 61.300 -0.216 0.000 1.036 133 I CB 2.047 39.517 38.000 -0.884 0.000 1.258 133 I HN 0.357 nan 8.210 nan 0.000 0.421 134 T N 7.130 121.655 114.554 -0.048 0.000 2.918 134 T HA 0.543 4.893 4.350 0.000 0.000 0.283 134 T C -0.411 174.334 174.700 0.075 0.000 1.001 134 T CA -0.430 61.690 62.100 0.033 0.000 1.041 134 T CB 1.040 69.970 68.868 0.104 0.000 1.028 134 T HN 0.332 nan 8.240 nan 0.000 0.511 135 L N 2.086 123.378 121.223 0.115 0.000 2.342 135 L HA 0.492 4.832 4.340 0.000 0.000 0.276 135 L C 0.962 177.911 176.870 0.132 0.000 0.997 135 L CA -1.011 53.893 54.840 0.106 0.000 0.838 135 L CB 1.310 43.386 42.059 0.029 0.000 1.224 135 L HN 0.779 nan 8.230 nan 0.000 0.416 136 G N 3.458 112.372 108.800 0.190 0.000 2.544 136 G HA2 0.357 4.317 3.960 0.000 0.000 0.242 136 G HA3 0.357 4.317 3.960 0.000 0.000 0.242 136 G C 0.242 175.065 174.900 -0.127 0.000 1.247 136 G CA -0.558 44.468 45.100 -0.124 0.000 0.840 136 G HN 0.502 nan 8.290 nan 0.000 0.578 137 I N 1.217 121.666 120.570 -0.202 0.000 2.948 137 I HA -0.006 4.164 4.170 0.000 0.000 0.303 137 I C 0.600 176.661 176.117 -0.093 0.000 1.224 137 I CA 0.997 62.219 61.300 -0.129 0.000 1.442 137 I CB 0.289 38.200 38.000 -0.148 0.000 1.328 137 I HN 0.508 nan 8.210 nan 0.000 0.578 138 D N 3.018 123.384 120.400 -0.058 0.000 3.485 138 D HA 0.143 4.783 4.640 0.000 0.000 0.358 138 D C -1.255 175.028 176.300 -0.030 0.000 1.487 138 D CA -0.473 53.503 54.000 -0.040 0.000 0.922 138 D CB 0.967 41.751 40.800 -0.027 0.000 1.479 138 D HN 0.265 nan 8.370 nan 0.000 0.567 139 E N 0.929 121.116 120.200 -0.022 0.000 2.331 139 E HA 0.287 4.638 4.350 0.000 0.000 0.272 139 E C -1.689 174.898 176.600 -0.021 0.000 1.036 139 E CA -1.548 54.840 56.400 -0.020 0.000 0.864 139 E CB 1.034 30.725 29.700 -0.015 0.000 1.035 139 E HN 0.123 nan 8.360 nan 0.000 0.408 140 P HA -0.264 nan 4.420 nan 0.000 0.218 140 P C 0.988 178.273 177.300 -0.025 0.000 1.165 140 P CA 1.748 64.831 63.100 -0.028 0.000 0.922 140 P CB 0.139 31.821 31.700 -0.031 0.000 0.794 141 N N -0.835 117.853 118.700 -0.018 0.000 2.309 141 N HA -0.086 4.654 4.740 0.000 0.000 0.182 141 N C 1.482 176.985 175.510 -0.012 0.000 1.018 141 N CA 1.270 54.312 53.050 -0.014 0.000 0.876 141 N CB -1.199 37.283 38.487 -0.009 0.000 0.972 141 N HN 0.105 nan 8.380 nan 0.000 0.434 142 V N 1.619 121.526 119.914 -0.012 0.000 2.323 142 V HA -0.121 3.999 4.120 0.000 0.000 0.244 142 V C 2.669 178.757 176.094 -0.009 0.000 1.041 142 V CA 1.403 63.698 62.300 -0.009 0.000 1.025 142 V CB -0.556 31.262 31.823 -0.008 0.000 0.656 142 V HN 0.144 nan 8.190 nan 0.000 0.451 143 M N 0.348 119.939 119.600 -0.014 0.000 2.117 143 M HA -0.133 4.347 4.480 0.000 0.000 0.262 143 M C 2.373 178.662 176.300 -0.018 0.000 1.065 143 M CA 2.125 57.416 55.300 -0.015 0.000 1.114 143 M CB -0.614 31.974 32.600 -0.020 0.000 1.361 143 M HN 0.381 nan 8.290 nan 0.000 0.408 144 A N -0.211 122.596 122.820 -0.021 0.000 1.972 144 A HA -0.229 4.091 4.320 0.000 0.000 0.219 144 A C 2.022 179.597 177.584 -0.015 0.000 1.169 144 A CA 1.930 53.954 52.037 -0.022 0.000 0.635 144 A CB -0.634 18.352 19.000 -0.023 0.000 0.810 144 A HN 0.492 nan 8.150 nan 0.000 0.446 145 Q N 0.342 120.135 119.800 -0.010 0.000 2.083 145 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 145 Q C 1.822 177.818 176.000 -0.006 0.000 0.969 145 Q CA 2.081 57.880 55.803 -0.006 0.000 0.838 145 Q CB -0.351 28.385 28.738 -0.004 0.000 0.900 145 Q HN 0.633 nan 8.270 nan 0.000 0.436 146 K N -0.118 120.277 120.400 -0.008 0.000 2.148 146 K HA 0.002 4.322 4.320 0.000 0.000 0.204 146 K C 2.014 178.603 176.600 -0.018 0.000 1.050 146 K CA 0.836 57.117 56.287 -0.011 0.000 0.942 146 K CB -0.183 32.312 32.500 -0.008 0.000 0.724 146 K HN 0.286 nan 8.250 nan 0.000 0.446 147 A N 1.305 124.114 122.820 -0.018 0.000 1.865 147 A HA -0.160 4.160 4.320 0.000 0.000 0.217 147 A C 2.368 179.948 177.584 -0.006 0.000 1.191 147 A CA 1.688 53.713 52.037 -0.020 0.000 0.623 147 A CB -0.883 18.104 19.000 -0.022 0.000 0.826 147 A HN 0.066 nan 8.150 nan 0.000 0.444 148 V N 0.483 120.396 119.914 -0.002 0.000 2.380 148 V HA -0.331 3.789 4.120 0.000 0.000 0.251 148 V C 2.402 178.504 176.094 0.014 0.000 1.063 148 V CA 2.435 64.739 62.300 0.007 0.000 1.055 148 V CB -1.057 30.768 31.823 0.004 0.000 0.657 148 V HN 0.664 nan 8.190 nan 0.000 0.455 149 E N -0.011 120.193 120.200 0.007 0.000 2.028 149 E HA -0.196 4.154 4.350 0.000 0.000 0.191 149 E C 2.314 178.932 176.600 0.029 0.000 0.988 149 E CA 1.091 57.498 56.400 0.011 0.000 0.799 149 E CB -0.231 29.468 29.700 -0.000 0.000 0.755 149 E HN 0.473 nan 8.360 nan 0.000 0.447 150 K N 0.842 121.250 120.400 0.014 0.000 2.057 150 K HA -0.098 4.222 4.320 0.000 0.000 0.207 150 K C 2.295 179.013 176.600 0.198 0.000 1.049 150 K CA 0.757 57.072 56.287 0.047 0.000 0.931 150 K CB -0.812 31.602 32.500 -0.144 0.000 0.714 150 K HN 0.066 nan 8.250 nan 0.000 0.440 151 V N 1.847 121.828 119.914 0.112 0.000 2.392 151 V HA -0.225 3.895 4.120 0.000 0.000 0.249 151 V C 2.550 178.693 176.094 0.081 0.000 1.059 151 V CA 1.754 64.121 62.300 0.111 0.000 1.051 151 V CB -0.450 31.409 31.823 0.059 0.000 0.658 151 V HN 0.364 nan 8.190 nan 0.000 0.455 152 K N -0.229 120.207 120.400 0.059 0.000 2.209 152 K HA -0.101 4.219 4.320 0.000 0.000 0.204 152 K C 1.971 178.587 176.600 0.027 0.000 1.048 152 K CA 1.177 57.483 56.287 0.033 0.000 0.940 152 K CB -0.138 32.376 32.500 0.022 0.000 0.729 152 K HN 0.421 nan 8.250 nan 0.000 0.451 153 L N -1.073 120.190 121.223 0.067 0.000 2.291 153 L HA 0.009 4.349 4.340 0.000 0.000 0.214 153 L C 1.342 178.163 176.870 -0.082 0.000 1.120 153 L CA 0.948 55.808 54.840 0.033 0.000 0.799 153 L CB 0.082 42.232 42.059 0.151 0.000 0.925 153 L HN 0.592 nan 8.230 nan 0.000 0.446 154 G N -1.485 107.281 108.800 -0.057 0.000 2.227 154 G HA2 -0.199 3.761 3.960 0.000 0.000 0.168 154 G HA3 -0.199 3.761 3.960 0.000 0.000 0.168 154 G C 0.023 174.797 174.900 -0.210 0.000 1.006 154 G CA -0.777 44.228 45.100 -0.159 0.000 0.684 154 G HN 0.057 nan 8.290 nan 0.000 0.489 155 F N 1.587 121.511 119.950 -0.043 0.000 2.484 155 F HA 0.475 5.002 4.527 0.000 0.000 0.360 155 F C 1.146 176.940 175.800 -0.010 0.000 1.101 155 F CA 0.127 58.110 58.000 -0.027 0.000 1.251 155 F CB 1.027 40.008 39.000 -0.031 0.000 1.132 155 F HN -0.088 nan 8.300 nan 0.000 0.570 156 D N 0.329 120.828 120.400 0.166 0.000 2.449 156 D HA 0.083 4.723 4.640 0.000 0.000 0.210 156 D C 0.072 176.439 176.300 0.111 0.000 1.094 156 D CA 0.643 54.705 54.000 0.104 0.000 0.846 156 D CB 0.527 41.361 40.800 0.058 0.000 1.003 156 D HN 0.375 nan 8.370 nan 0.000 0.504 157 T N 0.728 115.373 114.554 0.152 0.000 2.876 157 T HA 0.632 4.982 4.350 0.000 0.000 0.289 157 T C -0.318 174.439 174.700 0.096 0.000 1.014 157 T CA -0.563 61.603 62.100 0.111 0.000 0.986 157 T CB 2.117 71.049 68.868 0.107 0.000 1.021 157 T HN -0.162 nan 8.240 nan 0.000 0.458 158 L N 2.197 123.449 121.223 0.049 0.000 2.408 158 L HA 0.586 4.926 4.340 0.000 0.000 0.268 158 L C -0.256 176.624 176.870 0.017 0.000 0.986 158 L CA -1.014 53.833 54.840 0.011 0.000 0.820 158 L CB 2.406 44.461 42.059 -0.006 0.000 1.303 158 L HN 0.437 nan 8.230 nan 0.000 0.411 159 K N 3.695 124.103 120.400 0.013 0.000 2.234 159 K HA 0.624 4.944 4.320 0.000 0.000 0.277 159 K C -1.137 175.481 176.600 0.030 0.000 1.038 159 K CA -0.377 55.927 56.287 0.029 0.000 0.888 159 K CB 0.978 33.501 32.500 0.039 0.000 1.091 159 K HN 0.513 nan 8.250 nan 0.000 0.467 160 I N 5.036 125.620 120.570 0.024 0.000 2.389 160 I HA 0.254 4.424 4.170 0.000 0.000 0.288 160 I C -0.090 176.032 176.117 0.007 0.000 0.999 160 I CA -1.011 60.298 61.300 0.016 0.000 1.129 160 I CB 1.534 39.537 38.000 0.005 0.000 1.288 160 I HN 0.377 nan 8.210 nan 0.000 0.444 161 K N 5.925 126.321 120.400 -0.006 0.000 2.218 161 K HA 0.649 4.970 4.320 0.000 0.000 0.276 161 K C -0.400 176.168 176.600 -0.053 0.000 1.022 161 K CA -0.316 55.941 56.287 -0.050 0.000 0.946 161 K CB 2.144 34.582 32.500 -0.104 0.000 1.000 161 K HN 0.535 nan 8.250 nan 0.000 0.468 162 V N -2.883 116.989 119.914 -0.070 0.000 3.216 162 V HA 0.881 5.001 4.120 0.000 0.000 0.302 162 V C 0.267 176.314 176.094 -0.078 0.000 1.286 162 V CA -0.247 62.044 62.300 -0.015 0.000 1.048 162 V CB 1.847 33.740 31.823 0.117 0.000 1.081 162 V HN 0.812 nan 8.190 nan 0.000 0.442 163 G N 0.260 109.071 108.800 0.019 0.000 3.784 163 G HA2 -0.008 3.952 3.960 0.000 0.000 0.220 163 G HA3 -0.008 3.952 3.960 0.000 0.000 0.220 163 G C 0.541 175.467 174.900 0.044 0.000 0.895 163 G CA 0.922 46.007 45.100 -0.025 0.000 0.939 163 G HN 1.743 nan 8.290 nan 0.000 0.708 164 T N -1.513 113.080 114.554 0.064 0.000 3.067 164 T HA 0.514 4.864 4.350 0.000 0.000 0.257 164 T C 1.171 175.916 174.700 0.076 0.000 1.105 164 T CA 1.019 63.144 62.100 0.041 0.000 1.104 164 T CB 0.955 69.830 68.868 0.012 0.000 0.925 164 T HN 1.822 nan 8.240 nan 0.000 0.498 165 G N 1.154 110.039 108.800 0.142 0.000 2.226 165 G HA2 0.279 4.239 3.960 0.000 0.000 0.257 165 G HA3 0.279 4.239 3.960 0.000 0.000 0.257 165 G C 0.348 175.288 174.900 0.067 0.000 1.732 165 G CA -0.431 44.733 45.100 0.108 0.000 0.914 165 G HN 0.434 nan 8.290 nan 0.000 0.742 166 I N -0.175 120.362 120.570 -0.056 0.000 2.285 166 I HA -0.300 3.870 4.170 0.000 0.000 0.253 166 I C 2.447 178.484 176.117 -0.132 0.000 1.104 166 I CA 2.270 63.418 61.300 -0.253 0.000 1.372 166 I CB -0.463 37.295 38.000 -0.405 0.000 1.057 166 I HN 0.704 nan 8.210 nan 0.000 0.431 167 E N 3.326 123.481 120.200 -0.074 0.000 1.998 167 E HA -0.245 4.105 4.350 0.000 0.000 0.196 167 E C 2.325 178.904 176.600 -0.035 0.000 1.003 167 E CA 1.694 58.063 56.400 -0.052 0.000 0.829 167 E CB -0.917 28.763 29.700 -0.034 0.000 0.777 167 E HN 0.532 nan 8.360 nan 0.000 0.460 168 A N 2.132 124.944 122.820 -0.013 0.000 1.940 168 A HA -0.216 4.105 4.320 0.000 0.000 0.219 168 A C 1.911 179.495 177.584 -0.001 0.000 1.176 168 A CA 2.049 54.081 52.037 -0.007 0.000 0.631 168 A CB -0.589 18.412 19.000 0.001 0.000 0.814 168 A HN 0.279 nan 8.150 nan 0.000 0.446 169 D N 0.225 120.644 120.400 0.033 0.000 2.092 169 D HA -0.158 4.482 4.640 0.000 0.000 0.193 169 D C 1.894 178.200 176.300 0.011 0.000 0.994 169 D CA 1.444 55.488 54.000 0.073 0.000 0.828 169 D CB -0.464 40.473 40.800 0.228 0.000 0.963 169 D HN 0.535 nan 8.370 nan 0.000 0.450 170 I N 1.447 121.994 120.570 -0.039 0.000 2.151 170 I HA -0.298 3.872 4.170 0.000 0.000 0.243 170 I C 2.558 178.599 176.117 -0.127 0.000 1.080 170 I CA 1.206 62.449 61.300 -0.095 0.000 1.339 170 I CB -0.282 37.655 38.000 -0.105 0.000 1.039 170 I HN -0.069 nan 8.210 nan 0.000 0.409 171 A N 0.780 123.548 122.820 -0.088 0.000 1.940 171 A HA -0.219 4.101 4.320 0.000 0.000 0.219 171 A C 2.384 179.912 177.584 -0.095 0.000 1.176 171 A CA 1.525 53.510 52.037 -0.087 0.000 0.631 171 A CB -0.568 18.402 19.000 -0.050 0.000 0.814 171 A HN 0.342 nan 8.150 nan 0.000 0.446 172 R N -0.665 119.794 120.500 -0.070 0.000 2.080 172 R HA -0.111 4.230 4.340 0.000 0.000 0.236 172 R C 2.107 178.352 176.300 -0.091 0.000 1.137 172 R CA 1.650 57.714 56.100 -0.060 0.000 0.943 172 R CB -0.785 29.497 30.300 -0.029 0.000 0.846 172 R HN 0.404 nan 8.270 nan 0.000 0.431 173 V N 2.587 122.432 119.914 -0.116 0.000 2.220 173 V HA -0.339 3.782 4.120 0.000 0.000 0.246 173 V C 2.442 178.381 176.094 -0.258 0.000 1.049 173 V CA 2.357 64.563 62.300 -0.156 0.000 1.003 173 V CB -0.771 30.959 31.823 -0.155 0.000 0.634 173 V HN 0.463 nan 8.190 nan 0.000 0.444 174 K N 1.695 121.823 120.400 -0.455 0.000 2.059 174 K HA -0.244 4.076 4.320 0.000 0.000 0.212 174 K C 2.163 178.641 176.600 -0.202 0.000 1.050 174 K CA 2.094 58.036 56.287 -0.574 0.000 0.927 174 K CB -0.854 31.248 32.500 -0.663 0.000 0.714 174 K HN 0.363 nan 8.250 nan 0.000 0.447 175 A N 2.057 124.792 122.820 -0.142 0.000 1.859 175 A HA -0.162 4.158 4.320 0.000 0.000 0.217 175 A C 2.321 179.867 177.584 -0.063 0.000 1.198 175 A CA 2.031 54.025 52.037 -0.071 0.000 0.629 175 A CB -0.830 18.135 19.000 -0.058 0.000 0.830 175 A HN 0.379 nan 8.150 nan 0.000 0.446 176 I N -1.023 119.501 120.570 -0.077 0.000 2.208 176 I HA -0.284 3.886 4.170 0.000 0.000 0.245 176 I C 2.660 178.725 176.117 -0.086 0.000 1.097 176 I CA 1.792 63.051 61.300 -0.067 0.000 1.363 176 I CB -0.418 37.544 38.000 -0.063 0.000 1.051 176 I HN 0.344 nan 8.210 nan 0.000 0.413 177 R N 2.454 122.884 120.500 -0.118 0.000 2.103 177 R HA -0.217 4.123 4.340 0.000 0.000 0.234 177 R C 1.629 177.826 176.300 -0.172 0.000 1.132 177 R CA 2.061 58.053 56.100 -0.180 0.000 0.925 177 R CB -0.837 29.379 30.300 -0.140 0.000 0.842 177 R HN 0.526 nan 8.270 nan 0.000 0.430 178 E N -0.582 119.583 120.200 -0.058 0.000 2.335 178 E HA 0.112 4.462 4.350 0.000 0.000 0.191 178 E C 0.520 177.120 176.600 0.001 0.000 1.150 178 E CA 0.516 56.919 56.400 0.006 0.000 1.001 178 E CB 0.243 29.994 29.700 0.085 0.000 1.127 178 E HN 0.478 nan 8.360 nan 0.000 0.462 179 A N 0.830 123.633 122.820 -0.028 0.000 2.074 179 A HA 0.118 4.438 4.320 0.000 0.000 0.200 179 A C 2.001 179.577 177.584 -0.013 0.000 1.335 179 A CA 0.424 52.453 52.037 -0.015 0.000 0.922 179 A CB 0.312 19.300 19.000 -0.021 0.000 0.972 179 A HN 0.225 nan 8.150 nan 0.000 0.475 180 V N -4.241 115.654 119.914 -0.032 0.000 3.635 180 V HA 0.629 4.749 4.120 0.000 0.000 0.266 180 V C 1.064 177.151 176.094 -0.012 0.000 1.316 180 V CA 0.716 63.005 62.300 -0.017 0.000 1.060 180 V CB -0.461 31.350 31.823 -0.020 0.000 0.820 180 V HN 1.567 nan 8.190 nan 0.000 0.447 181 G N 0.617 109.390 108.800 -0.045 0.000 2.295 181 G HA2 -0.055 3.905 3.960 0.000 0.000 0.195 181 G HA3 -0.055 3.905 3.960 0.000 0.000 0.195 181 G C -0.474 174.353 174.900 -0.121 0.000 1.269 181 G CA 0.024 45.127 45.100 0.005 0.000 1.170 181 G HN 0.209 nan 8.290 nan 0.000 0.511 182 F N 0.527 120.501 119.950 0.040 0.000 2.856 182 F HA 0.319 4.846 4.527 0.000 0.000 0.338 182 F C 1.636 177.458 175.800 0.036 0.000 1.100 182 F CA 0.304 58.329 58.000 0.041 0.000 1.150 182 F CB 1.008 40.027 39.000 0.032 0.000 1.101 182 F HN 0.283 nan 8.300 nan 0.000 0.548 183 D N 0.483 120.983 120.400 0.167 0.000 2.289 183 D HA 0.065 4.705 4.640 0.000 0.000 0.207 183 D C 0.842 177.190 176.300 0.081 0.000 0.966 183 D CA 0.816 54.884 54.000 0.113 0.000 0.868 183 D CB 0.507 41.357 40.800 0.083 0.000 0.943 183 D HN 0.014 nan 8.370 nan 0.000 0.514 184 I N 1.935 122.540 120.570 0.059 0.000 2.416 184 I HA 0.074 4.244 4.170 0.000 0.000 0.288 184 I C 0.775 176.916 176.117 0.042 0.000 1.051 184 I CA -0.440 60.886 61.300 0.044 0.000 1.375 184 I CB 0.519 38.532 38.000 0.022 0.000 1.407 184 I HN -0.339 nan 8.210 nan 0.000 0.516 185 K N 6.776 127.209 120.400 0.054 0.000 2.270 185 K HA 0.542 4.862 4.320 0.000 0.000 0.276 185 K C -0.815 175.810 176.600 0.043 0.000 1.023 185 K CA -0.376 55.945 56.287 0.056 0.000 0.955 185 K CB 1.017 33.554 32.500 0.062 0.000 0.975 185 K HN 0.428 nan 8.250 nan 0.000 0.471 186 L N 4.398 125.645 121.223 0.039 0.000 2.372 186 L HA 0.420 4.760 4.340 0.000 0.000 0.274 186 L C -0.214 176.681 176.870 0.042 0.000 0.988 186 L CA -0.878 53.979 54.840 0.029 0.000 0.833 186 L CB 1.384 43.447 42.059 0.006 0.000 1.236 186 L HN 0.611 nan 8.230 nan 0.000 0.410 187 R N 3.854 124.379 120.500 0.041 0.000 2.540 187 R HA 0.846 5.186 4.340 0.000 0.000 0.287 187 R C -1.252 175.072 176.300 0.039 0.000 0.980 187 R CA -0.827 55.300 56.100 0.044 0.000 0.966 187 R CB 1.673 31.999 30.300 0.042 0.000 1.106 187 R HN 0.445 nan 8.270 nan 0.000 0.480 188 L N 1.339 122.589 121.223 0.045 0.000 2.346 188 L HA 0.435 4.775 4.340 0.000 0.000 0.274 188 L C -0.810 176.061 176.870 0.001 0.000 1.007 188 L CA -1.034 53.829 54.840 0.037 0.000 0.818 188 L CB 2.087 44.196 42.059 0.082 0.000 1.284 188 L HN 0.662 nan 8.230 nan 0.000 0.424 189 D N 1.527 121.906 120.400 -0.035 0.000 2.549 189 D HA 0.471 5.111 4.640 0.000 0.000 0.251 189 D C -0.092 176.098 176.300 -0.184 0.000 1.153 189 D CA -0.306 53.643 54.000 -0.084 0.000 0.861 189 D CB 2.319 43.099 40.800 -0.033 0.000 1.207 189 D HN 0.595 nan 8.370 nan 0.000 0.543 190 A N 3.526 126.137 122.820 -0.348 0.000 2.387 190 A HA 0.169 4.489 4.320 0.000 0.000 0.234 190 A C 0.650 177.969 177.584 -0.443 0.000 1.253 190 A CA -0.338 51.350 52.037 -0.581 0.000 0.894 190 A CB -0.689 17.467 19.000 -1.406 0.000 0.963 190 A HN 0.740 nan 8.150 nan 0.000 0.508 191 N N 1.188 119.731 118.700 -0.262 0.000 2.696 191 N HA -0.269 4.472 4.740 0.000 0.000 0.271 191 N C 0.086 175.488 175.510 -0.181 0.000 0.997 191 N CA 0.948 53.896 53.050 -0.169 0.000 0.801 191 N CB -1.153 37.254 38.487 -0.133 0.000 0.913 191 N HN 0.695 nan 8.380 nan 0.000 0.557 192 Q N -3.855 115.829 119.800 -0.193 0.000 2.406 192 Q HA -0.359 3.981 4.340 0.000 0.000 0.236 192 Q C 1.289 177.190 176.000 -0.166 0.000 0.799 192 Q CA 0.982 56.700 55.803 -0.141 0.000 1.286 192 Q CB -1.650 27.052 28.738 -0.060 0.000 1.615 192 Q HN 0.728 nan 8.270 nan 0.000 0.621 193 A N -0.306 122.329 122.820 -0.309 0.000 2.019 193 A HA -0.083 4.237 4.320 0.000 0.000 0.219 193 A C 0.524 178.093 177.584 -0.025 0.000 1.164 193 A CA 0.922 52.819 52.037 -0.234 0.000 0.644 193 A CB -0.078 18.731 19.000 -0.318 0.000 0.805 193 A HN 0.434 nan 8.150 nan 0.000 0.449 194 W N -0.191 121.110 121.300 0.002 0.000 2.497 194 W HA 0.519 5.180 4.660 0.000 0.000 0.359 194 W C 0.539 177.065 176.519 0.011 0.000 1.131 194 W CA -0.487 56.863 57.345 0.007 0.000 1.280 194 W CB -0.182 29.288 29.460 0.016 0.000 1.319 194 W HN 0.148 nan 8.180 nan 0.000 0.626 195 T N -1.923 112.789 114.554 0.264 0.000 2.874 195 T HA 0.290 4.641 4.350 0.000 0.000 0.281 195 T C -1.806 172.989 174.700 0.158 0.000 0.994 195 T CA -1.508 60.676 62.100 0.140 0.000 1.015 195 T CB 1.842 70.752 68.868 0.070 0.000 1.028 195 T HN -0.037 nan 8.240 nan 0.000 0.523 196 P HA -0.113 nan 4.420 nan 0.000 0.213 196 P C 1.481 178.908 177.300 0.211 0.000 1.176 196 P CA 1.467 64.654 63.100 0.145 0.000 0.919 196 P CB 0.043 31.701 31.700 -0.070 0.000 0.791 197 K N -0.953 119.496 120.400 0.082 0.000 2.147 197 K HA -0.144 4.176 4.320 0.000 0.000 0.205 197 K C 1.539 178.186 176.600 0.080 0.000 1.049 197 K CA 1.419 57.788 56.287 0.137 0.000 0.936 197 K CB -0.560 31.959 32.500 0.032 0.000 0.722 197 K HN 0.155 nan 8.250 nan 0.000 0.446 198 D N 0.324 120.745 120.400 0.035 0.000 2.277 198 D HA -0.034 4.606 4.640 0.000 0.000 0.208 198 D C 1.660 177.868 176.300 -0.154 0.000 0.962 198 D CA 0.654 54.616 54.000 -0.064 0.000 0.865 198 D CB 0.080 40.841 40.800 -0.065 0.000 0.939 198 D HN 0.176 nan 8.370 nan 0.000 0.510 199 A N 0.399 123.242 122.820 0.038 0.000 1.872 199 A HA -0.090 4.230 4.320 0.000 0.000 0.214 199 A C 2.429 180.029 177.584 0.026 0.000 1.187 199 A CA 0.884 52.997 52.037 0.126 0.000 0.614 199 A CB -0.673 18.574 19.000 0.412 0.000 0.826 199 A HN 0.116 nan 8.150 nan 0.000 0.442 200 V N 0.491 120.456 119.914 0.086 0.000 2.332 200 V HA -0.297 3.823 4.120 0.000 0.000 0.248 200 V C 2.537 178.619 176.094 -0.020 0.000 1.055 200 V CA 2.473 64.800 62.300 0.045 0.000 1.038 200 V CB -0.715 31.155 31.823 0.079 0.000 0.651 200 V HN 0.684 nan 8.190 nan 0.000 0.450 201 K N 0.243 120.612 120.400 -0.052 0.000 2.026 201 K HA -0.169 4.151 4.320 0.000 0.000 0.208 201 K C 2.235 178.745 176.600 -0.151 0.000 1.048 201 K CA 1.580 57.814 56.287 -0.087 0.000 0.929 201 K CB -0.376 32.067 32.500 -0.095 0.000 0.713 201 K HN 0.412 nan 8.250 nan 0.000 0.439 202 A N 1.288 123.928 122.820 -0.300 0.000 1.877 202 A HA -0.138 4.182 4.320 0.000 0.000 0.216 202 A C 2.103 179.558 177.584 -0.215 0.000 1.186 202 A CA 1.574 53.365 52.037 -0.409 0.000 0.620 202 A CB -0.618 17.781 19.000 -1.001 0.000 0.822 202 A HN 0.351 nan 8.150 nan 0.000 0.443 203 I N -0.541 119.950 120.570 -0.132 0.000 2.113 203 I HA -0.334 3.836 4.170 0.000 0.000 0.238 203 I C 2.793 178.922 176.117 0.020 0.000 1.070 203 I CA 1.718 63.024 61.300 0.010 0.000 1.332 203 I CB -0.656 37.385 38.000 0.070 0.000 1.044 203 I HN 0.429 nan 8.210 nan 0.000 0.402 204 Q N 0.673 120.474 119.800 0.001 0.000 2.197 204 Q HA -0.231 4.109 4.340 0.000 0.000 0.207 204 Q C 2.410 178.429 176.000 0.031 0.000 0.984 204 Q CA 1.687 57.499 55.803 0.014 0.000 0.869 204 Q CB -0.361 28.376 28.738 -0.001 0.000 0.906 204 Q HN 0.609 nan 8.270 nan 0.000 0.426 205 A N 0.538 123.367 122.820 0.014 0.000 1.978 205 A HA -0.142 4.178 4.320 0.000 0.000 0.220 205 A C 1.530 179.207 177.584 0.154 0.000 1.170 205 A CA 1.148 53.213 52.037 0.046 0.000 0.636 205 A CB -0.133 18.860 19.000 -0.012 0.000 0.810 205 A HN 0.239 nan 8.150 nan 0.000 0.448 206 L N -0.497 120.823 121.223 0.161 0.000 2.783 206 L HA 0.327 4.667 4.340 0.000 0.000 0.236 206 L C 2.176 179.213 176.870 0.279 0.000 1.225 206 L CA 0.626 55.670 54.840 0.340 0.000 1.026 206 L CB -0.661 41.509 42.059 0.184 0.000 1.314 206 L HN 0.322 nan 8.230 nan 0.000 0.489 207 A N -0.440 122.472 122.820 0.153 0.000 1.892 207 A HA -0.194 4.126 4.320 0.000 0.000 0.218 207 A C 1.695 179.307 177.584 0.047 0.000 1.188 207 A CA 1.889 53.974 52.037 0.080 0.000 0.631 207 A CB -0.280 18.742 19.000 0.037 0.000 0.822 207 A HN 0.414 nan 8.150 nan 0.000 0.447 208 D N -2.002 118.371 120.400 -0.046 0.000 2.325 208 D HA 0.098 4.738 4.640 0.000 0.000 0.234 208 D C 0.040 176.213 176.300 -0.212 0.000 1.122 208 D CA 0.338 54.240 54.000 -0.164 0.000 0.850 208 D CB -0.013 40.624 40.800 -0.271 0.000 0.921 208 D HN 0.625 nan 8.370 nan 0.000 0.513 209 Y N 0.370 120.772 120.300 0.169 0.000 2.467 209 Y HA 0.105 4.655 4.550 0.000 0.000 0.250 209 Y C 0.720 176.749 175.900 0.215 0.000 1.155 209 Y CA -0.294 57.923 58.100 0.196 0.000 1.249 209 Y CB 0.308 38.812 38.460 0.073 0.000 1.146 209 Y HN -0.096 nan 8.280 nan 0.000 0.524 210 Q N 1.371 121.357 119.800 0.310 0.000 2.455 210 Q HA -0.170 4.170 4.340 0.000 0.000 0.343 210 Q C -1.306 174.802 176.000 0.179 0.000 1.458 210 Q CA -0.177 55.777 55.803 0.252 0.000 0.923 210 Q CB -0.967 28.008 28.738 0.394 0.000 1.149 210 Q HN 0.185 nan 8.270 nan 0.000 0.357 211 I N 1.942 122.601 120.570 0.148 0.000 2.365 211 I HA 0.035 4.205 4.170 0.000 0.000 0.291 211 I C 1.608 177.780 176.117 0.093 0.000 1.004 211 I CA 0.375 61.742 61.300 0.112 0.000 1.311 211 I CB 1.273 39.341 38.000 0.114 0.000 1.401 211 I HN 0.584 nan 8.210 nan 0.000 0.491 212 E N 5.869 126.116 120.200 0.079 0.000 2.047 212 E HA -0.114 4.236 4.350 0.000 0.000 0.191 212 E C -0.396 176.242 176.600 0.063 0.000 0.987 212 E CA 1.205 57.646 56.400 0.068 0.000 0.799 212 E CB 0.416 30.153 29.700 0.061 0.000 0.752 212 E HN 0.565 nan 8.360 nan 0.000 0.449 213 L N -3.941 117.320 121.223 0.064 0.000 2.869 213 L HA 0.453 4.793 4.340 0.000 0.000 0.265 213 L C -1.413 175.498 176.870 0.068 0.000 1.011 213 L CA -1.090 53.787 54.840 0.062 0.000 0.913 213 L CB 1.711 43.800 42.059 0.049 0.000 1.490 213 L HN -0.325 nan 8.230 nan 0.000 0.410 214 V N 0.628 120.585 119.914 0.072 0.000 2.407 214 V HA 0.519 4.639 4.120 0.000 0.000 0.291 214 V C -0.241 175.876 176.094 0.038 0.000 1.018 214 V CA -0.306 62.040 62.300 0.076 0.000 0.842 214 V CB 1.278 33.185 31.823 0.140 0.000 0.996 214 V HN 0.875 nan 8.190 nan 0.000 0.426 215 E N 3.159 123.360 120.200 0.003 0.000 2.259 215 E HA 0.308 4.658 4.350 0.000 0.000 0.281 215 E C 0.007 176.572 176.600 -0.057 0.000 1.027 215 E CA -0.554 55.838 56.400 -0.014 0.000 0.838 215 E CB 0.633 30.325 29.700 -0.012 0.000 1.066 215 E HN 0.640 nan 8.360 nan 0.000 0.401 216 Q N 4.076 123.860 119.800 -0.027 0.000 2.374 216 Q HA -0.173 4.167 4.340 0.000 0.000 0.363 216 Q C -1.998 173.932 176.000 -0.116 0.000 1.274 216 Q CA 0.614 56.394 55.803 -0.039 0.000 1.135 216 Q CB 0.021 28.744 28.738 -0.025 0.000 1.271 216 Q HN 0.453 nan 8.270 nan 0.000 0.304 217 P HA -0.058 nan 4.420 nan 0.000 0.224 217 P C 0.423 177.685 177.300 -0.063 0.000 1.157 217 P CA 1.344 64.368 63.100 -0.127 0.000 0.799 217 P CB 0.199 31.986 31.700 0.145 0.000 0.809 218 V N -4.267 115.652 119.914 0.008 0.000 3.182 218 V HA 0.553 4.673 4.120 0.000 0.000 0.311 218 V C 0.013 176.109 176.094 0.004 0.000 1.221 218 V CA -1.540 60.780 62.300 0.033 0.000 1.060 218 V CB 1.004 32.875 31.823 0.081 0.000 1.164 218 V HN -0.355 nan 8.190 nan 0.000 0.466 219 K N 1.573 121.980 120.400 0.012 0.000 2.484 219 K HA 0.094 4.415 4.320 0.000 0.000 0.280 219 K C 1.637 178.244 176.600 0.011 0.000 1.013 219 K CA 0.617 56.907 56.287 0.005 0.000 1.029 219 K CB 0.700 33.203 32.500 0.004 0.000 0.902 219 K HN 0.872 nan 8.250 nan 0.000 0.481 220 R N 2.759 123.269 120.500 0.016 0.000 2.170 220 R HA -0.157 4.183 4.340 0.000 0.000 0.242 220 R C 1.001 177.298 176.300 -0.006 0.000 1.145 220 R CA 1.181 57.294 56.100 0.022 0.000 0.984 220 R CB -0.021 30.305 30.300 0.044 0.000 0.869 220 R HN 0.342 nan 8.270 nan 0.000 0.455 221 R N 0.694 121.183 120.500 -0.019 0.000 2.280 221 R HA 0.013 4.353 4.340 0.000 0.000 0.195 221 R C -0.011 176.280 176.300 -0.014 0.000 0.935 221 R CA 0.451 56.532 56.100 -0.032 0.000 1.033 221 R CB -0.063 30.210 30.300 -0.046 0.000 0.964 221 R HN 0.235 nan 8.270 nan 0.000 0.489 222 D N 1.167 121.567 120.400 -0.000 0.000 2.619 222 D HA 0.028 4.668 4.640 0.000 0.000 0.224 222 D C 0.976 177.290 176.300 0.023 0.000 1.133 222 D CA -0.117 53.889 54.000 0.009 0.000 1.017 222 D CB 0.254 41.063 40.800 0.014 0.000 1.077 222 D HN -0.171 nan 8.370 nan 0.000 0.503 223 L N 1.770 123.004 121.223 0.018 0.000 2.046 223 L HA -0.098 4.242 4.340 0.000 0.000 0.208 223 L C 2.069 178.965 176.870 0.043 0.000 1.077 223 L CA 1.576 56.433 54.840 0.028 0.000 0.747 223 L CB -0.563 41.507 42.059 0.018 0.000 0.896 223 L HN 0.416 nan 8.230 nan 0.000 0.432 224 E N -0.974 119.248 120.200 0.037 0.000 2.085 224 E HA -0.194 4.156 4.350 0.000 0.000 0.194 224 E C 2.170 178.820 176.600 0.084 0.000 0.994 224 E CA 1.099 57.530 56.400 0.051 0.000 0.801 224 E CB -0.473 29.245 29.700 0.030 0.000 0.743 224 E HN 0.587 nan 8.360 nan 0.000 0.453 225 G N 1.546 110.385 108.800 0.065 0.000 2.422 225 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 225 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 225 G C 1.570 176.566 174.900 0.161 0.000 1.146 225 G CA 0.436 45.592 45.100 0.092 0.000 0.769 225 G HN 0.123 nan 8.290 nan 0.000 0.547 226 L N 0.764 122.055 121.223 0.113 0.000 2.046 226 L HA 0.099 4.439 4.340 0.000 0.000 0.208 226 L C 2.599 179.535 176.870 0.110 0.000 1.077 226 L CA 2.280 57.184 54.840 0.107 0.000 0.747 226 L CB -0.495 41.607 42.059 0.072 0.000 0.896 226 L HN 0.246 nan 8.230 nan 0.000 0.432 227 K N -1.899 118.563 120.400 0.103 0.000 2.148 227 K HA -0.257 4.063 4.320 0.000 0.000 0.204 227 K C 2.262 178.922 176.600 0.099 0.000 1.050 227 K CA 1.493 57.831 56.287 0.084 0.000 0.942 227 K CB -0.406 32.137 32.500 0.072 0.000 0.724 227 K HN 0.417 nan 8.250 nan 0.000 0.446 228 Y N 1.229 121.547 120.300 0.031 0.000 2.097 228 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 228 Y C 1.834 177.757 175.900 0.038 0.000 1.152 228 Y CA 1.797 59.916 58.100 0.031 0.000 1.136 228 Y CB -0.488 37.991 38.460 0.031 0.000 0.975 228 Y HN -0.165 nan 8.280 nan 0.000 0.498 229 V N -0.137 119.839 119.914 0.103 0.000 2.233 229 V HA -0.380 3.740 4.120 0.000 0.000 0.247 229 V C 2.323 178.395 176.094 -0.036 0.000 1.050 229 V CA 2.617 64.934 62.300 0.028 0.000 1.010 229 V CB -1.367 30.546 31.823 0.149 0.000 0.637 229 V HN 0.521 nan 8.190 nan 0.000 0.444 230 T N 0.964 115.525 114.554 0.011 0.000 2.649 230 T HA -0.230 4.120 4.350 0.000 0.000 0.268 230 T C 1.801 176.480 174.700 -0.035 0.000 1.036 230 T CA 2.187 64.289 62.100 0.004 0.000 1.157 230 T CB -0.456 68.425 68.868 0.021 0.000 0.861 230 T HN 0.726 nan 8.240 nan 0.000 0.445 231 S N 0.328 115.987 115.700 -0.069 0.000 2.603 231 S HA 0.101 4.571 4.470 0.000 0.000 0.220 231 S C 1.651 176.158 174.600 -0.155 0.000 0.967 231 S CA 0.028 58.174 58.200 -0.091 0.000 0.920 231 S CB -0.012 63.146 63.200 -0.071 0.000 0.773 231 S HN 0.316 nan 8.310 nan 0.000 0.529 232 Q N 0.778 120.453 119.800 -0.209 0.000 2.423 232 Q HA 0.293 4.633 4.340 0.000 0.000 0.231 232 Q C 0.953 176.884 176.000 -0.114 0.000 0.894 232 Q CA 0.577 56.242 55.803 -0.229 0.000 0.938 232 Q CB 0.628 29.125 28.738 -0.403 0.000 1.079 232 Q HN 0.655 nan 8.270 nan 0.000 0.552 233 V N -0.753 119.117 119.914 -0.073 0.000 2.834 233 V HA 0.445 4.566 4.120 0.000 0.000 0.313 233 V C 0.767 176.853 176.094 -0.013 0.000 1.060 233 V CA -0.753 61.532 62.300 -0.026 0.000 0.989 233 V CB 1.842 33.668 31.823 0.005 0.000 1.041 233 V HN 0.097 nan 8.190 nan 0.000 0.459 234 N N 0.537 119.237 118.700 0.000 0.000 2.373 234 N HA 0.008 4.748 4.740 0.000 0.000 0.181 234 N C 0.542 176.064 175.510 0.019 0.000 1.082 234 N CA 0.280 53.333 53.050 0.006 0.000 0.885 234 N CB 0.241 38.731 38.487 0.006 0.000 0.977 234 N HN 0.873 nan 8.380 nan 0.000 0.462 235 T N 0.894 115.466 114.554 0.030 0.000 2.932 235 T HA 0.018 4.368 4.350 0.000 0.000 0.312 235 T C 0.122 174.848 174.700 0.043 0.000 1.071 235 T CA 0.334 62.461 62.100 0.045 0.000 1.128 235 T CB 0.943 69.849 68.868 0.062 0.000 0.984 235 T HN 0.005 nan 8.240 nan 0.000 0.549 236 T N 4.574 119.156 114.554 0.046 0.000 2.799 236 T HA 0.223 4.573 4.350 0.000 0.000 0.296 236 T C 0.252 174.981 174.700 0.048 0.000 0.947 236 T CA -0.358 61.767 62.100 0.042 0.000 1.141 236 T CB -0.117 68.775 68.868 0.040 0.000 0.891 236 T HN 0.257 nan 8.240 nan 0.000 0.533 237 I N 4.209 124.806 120.570 0.044 0.000 2.354 237 I HA 0.398 4.568 4.170 0.000 0.000 0.292 237 I C 0.121 176.263 176.117 0.040 0.000 0.989 237 I CA -0.810 60.520 61.300 0.049 0.000 1.188 237 I CB 1.267 39.298 38.000 0.053 0.000 1.342 237 I HN 0.636 nan 8.210 nan 0.000 0.457 238 M N 5.412 125.035 119.600 0.038 0.000 2.436 238 M HA 0.724 5.204 4.480 0.000 0.000 0.331 238 M C -0.764 175.555 176.300 0.032 0.000 1.135 238 M CA -0.538 54.781 55.300 0.032 0.000 0.987 238 M CB 1.965 34.582 32.600 0.028 0.000 1.687 238 M HN 0.672 nan 8.290 nan 0.000 0.445 239 A N 2.998 125.840 122.820 0.036 0.000 2.305 239 A HA 0.485 4.805 4.320 0.000 0.000 0.322 239 A C -0.624 176.990 177.584 0.049 0.000 1.187 239 A CA -0.481 51.583 52.037 0.045 0.000 0.825 239 A CB 0.965 19.996 19.000 0.052 0.000 1.164 239 A HN 0.957 nan 8.150 nan 0.000 0.498 240 D N 0.624 121.060 120.400 0.059 0.000 3.054 240 D HA 0.040 4.680 4.640 0.000 0.000 0.209 240 D C 1.233 177.609 176.300 0.125 0.000 1.527 240 D CA 0.524 54.562 54.000 0.063 0.000 1.427 240 D CB -0.131 40.692 40.800 0.039 0.000 1.059 240 D HN 0.454 nan 8.370 nan 0.000 0.243 241 E N 0.041 120.334 120.200 0.154 0.000 2.333 241 E HA 0.018 4.368 4.350 0.000 0.000 0.198 241 E C 1.732 178.532 176.600 0.333 0.000 1.007 241 E CA 0.716 57.305 56.400 0.315 0.000 0.845 241 E CB -0.022 29.826 29.700 0.246 0.000 0.766 241 E HN 0.026 nan 8.360 nan 0.000 0.507 242 S N -0.587 115.221 115.700 0.179 0.000 2.561 242 S HA 0.008 4.478 4.470 0.000 0.000 0.225 242 S C 0.268 174.953 174.600 0.142 0.000 0.977 242 S CA 0.096 58.363 58.200 0.112 0.000 0.926 242 S CB 0.047 63.288 63.200 0.068 0.000 0.769 242 S HN 0.322 nan 8.310 nan 0.000 0.533 243 C N 1.198 120.642 119.300 0.240 0.000 2.547 243 C HA 0.554 5.014 4.460 0.000 0.000 0.327 243 C C 0.542 175.755 174.990 0.371 0.000 1.076 243 C CA -0.898 58.261 59.018 0.234 0.000 1.390 243 C CB -1.385 26.433 27.740 0.129 0.000 1.918 243 C HN 0.392 nan 8.230 nan 0.000 0.438 244 F N 2.265 122.252 119.950 0.062 0.000 2.243 244 F HA 0.206 4.733 4.527 0.000 0.000 0.287 244 F C 1.413 177.259 175.800 0.077 0.000 1.067 244 F CA 0.964 59.018 58.000 0.090 0.000 1.304 244 F CB -0.179 38.912 39.000 0.152 0.000 1.087 244 F HN 0.631 nan 8.300 nan 0.000 0.513 245 D N -1.595 118.973 120.400 0.281 0.000 2.712 245 D HA 0.493 5.133 4.640 0.000 0.000 0.252 245 D C 1.056 177.414 176.300 0.096 0.000 1.123 245 D CA -0.114 53.983 54.000 0.162 0.000 1.109 245 D CB 0.087 40.989 40.800 0.171 0.000 1.313 245 D HN -0.020 nan 8.370 nan 0.000 0.629 246 A N -0.925 121.930 122.820 0.059 0.000 1.930 246 A HA -0.163 4.158 4.320 0.000 0.000 0.217 246 A C 1.989 179.593 177.584 0.035 0.000 1.175 246 A CA 1.403 53.457 52.037 0.029 0.000 0.627 246 A CB -0.946 18.054 19.000 0.001 0.000 0.815 246 A HN 0.569 nan 8.150 nan 0.000 0.443 247 Q N -0.377 119.450 119.800 0.045 0.000 2.170 247 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 247 Q C 1.281 177.303 176.000 0.037 0.000 0.976 247 Q CA 1.329 57.154 55.803 0.037 0.000 0.858 247 Q CB -0.185 28.576 28.738 0.039 0.000 0.907 247 Q HN 0.578 nan 8.270 nan 0.000 0.433 248 D N 0.593 121.026 120.400 0.055 0.000 2.097 248 D HA -0.112 4.528 4.640 0.000 0.000 0.197 248 D C 1.842 178.170 176.300 0.046 0.000 0.984 248 D CA 1.326 55.358 54.000 0.052 0.000 0.826 248 D CB -0.211 40.644 40.800 0.092 0.000 0.973 248 D HN 0.227 nan 8.370 nan 0.000 0.460 249 A N 0.914 123.764 122.820 0.049 0.000 1.908 249 A HA -0.183 4.137 4.320 0.000 0.000 0.218 249 A C 2.172 179.770 177.584 0.024 0.000 1.181 249 A CA 1.184 53.242 52.037 0.036 0.000 0.627 249 A CB -0.819 18.198 19.000 0.028 0.000 0.818 249 A HN 0.243 nan 8.150 nan 0.000 0.445 250 L N -0.192 121.044 121.223 0.020 0.000 2.046 250 L HA -0.152 4.188 4.340 0.000 0.000 0.208 250 L C 2.272 179.151 176.870 0.015 0.000 1.077 250 L CA 2.717 57.566 54.840 0.014 0.000 0.747 250 L CB -0.662 41.405 42.059 0.012 0.000 0.896 250 L HN 0.527 nan 8.230 nan 0.000 0.432 251 E N -0.576 119.634 120.200 0.017 0.000 2.072 251 E HA -0.192 4.158 4.350 0.000 0.000 0.191 251 E C 2.146 178.756 176.600 0.017 0.000 0.985 251 E CA 1.589 57.998 56.400 0.015 0.000 0.801 251 E CB -0.351 29.356 29.700 0.012 0.000 0.750 251 E HN 0.551 nan 8.360 nan 0.000 0.452 252 L N 0.055 121.291 121.223 0.022 0.000 2.027 252 L HA -0.146 4.194 4.340 0.000 0.000 0.206 252 L C 2.617 179.499 176.870 0.021 0.000 1.074 252 L CA 1.370 56.224 54.840 0.024 0.000 0.745 252 L CB -0.826 41.252 42.059 0.031 0.000 0.898 252 L HN 0.226 nan 8.230 nan 0.000 0.433 253 V N -1.905 118.020 119.914 0.018 0.000 2.407 253 V HA -0.266 3.854 4.120 0.000 0.000 0.248 253 V C 2.495 178.596 176.094 0.012 0.000 1.055 253 V CA 1.953 64.261 62.300 0.014 0.000 1.049 253 V CB -0.756 31.073 31.823 0.010 0.000 0.662 253 V HN 0.444 nan 8.190 nan 0.000 0.455 254 K N 0.878 121.285 120.400 0.012 0.000 2.002 254 K HA -0.189 4.131 4.320 0.000 0.000 0.209 254 K C 2.255 178.862 176.600 0.013 0.000 1.048 254 K CA 2.088 58.382 56.287 0.011 0.000 0.930 254 K CB -0.223 32.283 32.500 0.010 0.000 0.714 254 K HN 0.529 nan 8.250 nan 0.000 0.438 255 K N -0.755 119.655 120.400 0.015 0.000 2.432 255 K HA 0.037 4.357 4.320 0.000 0.000 0.196 255 K C 0.643 177.255 176.600 0.020 0.000 1.038 255 K CA 0.588 56.886 56.287 0.018 0.000 0.986 255 K CB 0.190 32.703 32.500 0.020 0.000 0.782 255 K HN 0.498 nan 8.250 nan 0.000 0.485 256 G N 1.920 110.731 108.800 0.018 0.000 2.272 256 G HA2 -0.262 3.698 3.960 0.000 0.000 0.280 256 G HA3 -0.262 3.698 3.960 0.000 0.000 0.280 256 G C 0.585 175.499 174.900 0.023 0.000 1.067 256 G CA 0.624 45.735 45.100 0.018 0.000 0.902 256 G HN 0.265 nan 8.290 nan 0.000 0.500 257 T N -1.491 113.079 114.554 0.027 0.000 2.821 257 T HA 0.227 4.577 4.350 0.000 0.000 0.267 257 T C 1.545 176.266 174.700 0.036 0.000 1.046 257 T CA 1.803 63.923 62.100 0.034 0.000 1.139 257 T CB -0.033 68.856 68.868 0.036 0.000 0.871 257 T HN 1.576 nan 8.240 nan 0.000 0.454 258 V N -1.836 118.096 119.914 0.031 0.000 3.105 258 V HA 0.574 4.694 4.120 0.000 0.000 0.311 258 V C -0.476 175.633 176.094 0.025 0.000 1.287 258 V CA -0.912 61.407 62.300 0.031 0.000 1.066 258 V CB 1.877 33.721 31.823 0.035 0.000 1.105 258 V HN -0.169 nan 8.190 nan 0.000 0.462 259 D N -0.365 120.050 120.400 0.025 0.000 2.379 259 D HA 0.305 4.945 4.640 0.000 0.000 0.218 259 D C 0.257 176.569 176.300 0.020 0.000 1.006 259 D CA 1.050 55.063 54.000 0.021 0.000 0.893 259 D CB 1.545 42.359 40.800 0.023 0.000 1.019 259 D HN 0.402 nan 8.370 nan 0.000 0.503 260 V N 1.042 120.970 119.914 0.023 0.000 3.049 260 V HA 0.454 4.574 4.120 0.000 0.000 0.309 260 V C -0.640 175.467 176.094 0.023 0.000 1.148 260 V CA -0.826 61.486 62.300 0.021 0.000 0.990 260 V CB 3.205 35.041 31.823 0.023 0.000 1.039 260 V HN -0.124 nan 8.190 nan 0.000 0.430 261 I N 2.551 123.133 120.570 0.020 0.000 2.498 261 I HA 0.403 4.573 4.170 0.000 0.000 0.290 261 I C -0.615 175.512 176.117 0.018 0.000 1.032 261 I CA -0.539 60.775 61.300 0.023 0.000 1.073 261 I CB 2.102 40.116 38.000 0.024 0.000 1.251 261 I HN 0.624 nan 8.210 nan 0.000 0.426 262 N N 7.638 126.350 118.700 0.020 0.000 2.419 262 N HA 0.408 5.148 4.740 0.000 0.000 0.264 262 N C -1.087 174.424 175.510 0.001 0.000 1.031 262 N CA -0.092 52.964 53.050 0.010 0.000 0.951 262 N CB 0.927 39.421 38.487 0.011 0.000 1.101 262 N HN 0.470 nan 8.380 nan 0.000 0.488 263 I N 2.840 123.405 120.570 -0.009 0.000 2.392 263 I HA 0.301 4.471 4.170 0.000 0.000 0.295 263 I C 0.206 176.300 176.117 -0.038 0.000 0.985 263 I CA -0.556 60.732 61.300 -0.020 0.000 1.221 263 I CB 1.223 39.211 38.000 -0.020 0.000 1.366 263 I HN 0.245 nan 8.210 nan 0.000 0.467 264 K N 6.048 126.414 120.400 -0.057 0.000 2.507 264 K HA 0.405 4.725 4.320 0.000 0.000 0.251 264 K C 0.433 176.990 176.600 -0.071 0.000 0.943 264 K CA -0.675 55.568 56.287 -0.073 0.000 0.794 264 K CB 2.525 34.961 32.500 -0.106 0.000 1.188 264 K HN 0.533 nan 8.250 nan 0.000 0.428 265 L N 1.742 122.932 121.223 -0.055 0.000 2.079 265 L HA -0.190 4.150 4.340 0.000 0.000 0.210 265 L C 1.676 178.518 176.870 -0.046 0.000 1.081 265 L CA 1.244 56.061 54.840 -0.038 0.000 0.752 265 L CB -0.263 41.780 42.059 -0.026 0.000 0.896 265 L HN 0.677 nan 8.230 nan 0.000 0.433 266 M N -0.732 118.824 119.600 -0.074 0.000 2.659 266 M HA -0.069 4.411 4.480 0.000 0.000 0.243 266 M C 1.710 177.920 176.300 -0.151 0.000 1.111 266 M CA 1.244 56.486 55.300 -0.096 0.000 1.070 266 M CB -0.695 31.845 32.600 -0.099 0.000 1.525 266 M HN 0.216 nan 8.290 nan 0.000 0.517 267 K N -0.635 119.656 120.400 -0.181 0.000 2.350 267 K HA 0.060 4.380 4.320 0.000 0.000 0.196 267 K C 1.800 178.346 176.600 -0.090 0.000 1.084 267 K CA 0.880 56.983 56.287 -0.305 0.000 0.967 267 K CB 0.494 32.709 32.500 -0.475 0.000 0.950 267 K HN 0.491 nan 8.250 nan 0.000 0.512 268 C N -1.205 118.076 119.300 -0.031 0.000 2.912 268 C HA 0.447 4.907 4.460 0.000 0.000 0.274 268 C C 1.316 176.339 174.990 0.055 0.000 1.248 268 C CA 0.002 59.046 59.018 0.044 0.000 1.694 268 C CB -0.338 27.418 27.740 0.026 0.000 2.024 268 C HN 0.546 nan 8.230 nan 0.000 0.605 269 G N 0.118 108.939 108.800 0.035 0.000 2.142 269 G HA2 0.421 4.381 3.960 0.000 0.000 0.225 269 G HA3 0.421 4.381 3.960 0.000 0.000 0.225 269 G C 0.593 175.592 174.900 0.165 0.000 1.015 269 G CA 0.228 45.380 45.100 0.087 0.000 0.716 269 G HN 2.534 nan 8.290 nan 0.000 0.508 270 G N -1.744 107.118 108.800 0.103 0.000 2.440 270 G HA2 0.187 4.147 3.960 0.000 0.000 0.684 270 G HA3 0.187 4.147 3.960 0.000 0.000 0.684 270 G C 0.740 175.680 174.900 0.067 0.000 1.309 270 G CA -0.146 45.032 45.100 0.130 0.000 0.931 270 G HN 0.905 nan 8.290 nan 0.000 0.612 271 I N -0.062 120.516 120.570 0.014 0.000 2.208 271 I HA -0.251 3.919 4.170 0.000 0.000 0.245 271 I C 2.436 178.505 176.117 -0.079 0.000 1.097 271 I CA 1.890 63.094 61.300 -0.161 0.000 1.363 271 I CB -0.301 37.344 38.000 -0.593 0.000 1.051 271 I HN 0.740 nan 8.210 nan 0.000 0.413 272 H N 0.840 119.924 119.070 0.022 0.000 2.353 272 H HA -0.256 4.300 4.556 0.000 0.000 0.298 272 H C 2.123 177.381 175.328 -0.117 0.000 1.103 272 H CA 2.339 58.394 56.048 0.011 0.000 1.293 272 H CB 0.245 29.961 29.762 -0.077 0.000 1.372 272 H HN 0.320 nan 8.280 nan 0.000 0.501 273 E N 0.335 120.457 120.200 -0.129 0.000 2.112 273 E HA 0.003 4.353 4.350 0.000 0.000 0.190 273 E C 2.310 178.851 176.600 -0.099 0.000 0.979 273 E CA 1.066 57.384 56.400 -0.136 0.000 0.814 273 E CB -0.290 29.382 29.700 -0.047 0.000 0.762 273 E HN 0.482 nan 8.360 nan 0.000 0.460 274 A N 0.681 123.458 122.820 -0.072 0.000 1.908 274 A HA -0.162 4.158 4.320 0.000 0.000 0.218 274 A C 2.240 179.777 177.584 -0.079 0.000 1.181 274 A CA 1.387 53.386 52.037 -0.062 0.000 0.627 274 A CB -0.804 18.159 19.000 -0.061 0.000 0.818 274 A HN 0.347 nan 8.150 nan 0.000 0.445 275 L N -0.708 120.450 121.223 -0.108 0.000 2.042 275 L HA -0.260 4.081 4.340 0.000 0.000 0.210 275 L C 2.653 179.460 176.870 -0.104 0.000 1.076 275 L CA 1.960 56.737 54.840 -0.105 0.000 0.749 275 L CB -0.444 41.545 42.059 -0.118 0.000 0.893 275 L HN 0.394 nan 8.230 nan 0.000 0.432 276 K N 0.118 120.434 120.400 -0.140 0.000 2.032 276 K HA -0.178 4.142 4.320 0.000 0.000 0.209 276 K C 2.031 178.592 176.600 -0.064 0.000 1.048 276 K CA 1.486 57.705 56.287 -0.113 0.000 0.927 276 K CB -0.290 32.131 32.500 -0.131 0.000 0.712 276 K HN 0.237 nan 8.250 nan 0.000 0.441 277 I N 1.446 121.986 120.570 -0.050 0.000 2.163 277 I HA -0.322 3.848 4.170 0.000 0.000 0.243 277 I C 2.303 178.406 176.117 -0.025 0.000 1.085 277 I CA 1.292 62.578 61.300 -0.024 0.000 1.347 277 I CB -0.445 37.549 38.000 -0.010 0.000 1.044 277 I HN 0.222 nan 8.210 nan 0.000 0.408 278 N N 0.440 119.120 118.700 -0.034 0.000 2.166 278 N HA -0.213 4.527 4.740 0.000 0.000 0.186 278 N C 1.905 177.393 175.510 -0.036 0.000 1.019 278 N CA 1.371 54.400 53.050 -0.034 0.000 0.856 278 N CB 0.012 38.475 38.487 -0.040 0.000 0.993 278 N HN 0.249 nan 8.380 nan 0.000 0.426 279 Q N 0.106 119.882 119.800 -0.041 0.000 2.079 279 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 279 Q C 2.238 178.221 176.000 -0.028 0.000 0.974 279 Q CA 0.997 56.777 55.803 -0.038 0.000 0.840 279 Q CB -0.212 28.501 28.738 -0.042 0.000 0.898 279 Q HN 0.562 nan 8.270 nan 0.000 0.430 280 I N -0.085 120.470 120.570 -0.025 0.000 2.252 280 I HA -0.288 3.882 4.170 0.000 0.000 0.245 280 I C 2.410 178.520 176.117 -0.011 0.000 1.102 280 I CA 0.662 61.953 61.300 -0.015 0.000 1.385 280 I CB -0.281 37.713 38.000 -0.010 0.000 1.064 280 I HN 0.177 nan 8.210 nan 0.000 0.414 281 C N 0.398 119.691 119.300 -0.012 0.000 2.453 281 C HA -0.153 4.307 4.460 0.000 0.000 0.277 281 C C 2.807 177.788 174.990 -0.014 0.000 1.262 281 C CA 0.977 59.990 59.018 -0.009 0.000 1.718 281 C CB -0.897 26.838 27.740 -0.008 0.000 2.031 281 C HN 0.533 nan 8.230 nan 0.000 0.480 282 E N 0.642 120.828 120.200 -0.023 0.000 2.058 282 E HA -0.217 4.133 4.350 0.000 0.000 0.194 282 E C 1.902 178.489 176.600 -0.023 0.000 0.997 282 E CA 1.844 58.227 56.400 -0.029 0.000 0.801 282 E CB -0.148 29.526 29.700 -0.043 0.000 0.746 282 E HN 0.557 nan 8.360 nan 0.000 0.450 283 T N 0.253 114.795 114.554 -0.020 0.000 2.803 283 T HA -0.105 4.245 4.350 0.000 0.000 0.269 283 T C 1.624 176.319 174.700 -0.009 0.000 1.052 283 T CA 1.250 63.341 62.100 -0.014 0.000 1.136 283 T CB -0.169 68.692 68.868 -0.013 0.000 0.864 283 T HN 0.322 nan 8.240 nan 0.000 0.467 284 A N 0.147 122.963 122.820 -0.007 0.000 2.251 284 A HA 0.531 4.851 4.320 0.000 0.000 0.209 284 A C 1.841 179.424 177.584 -0.003 0.000 1.187 284 A CA 0.726 52.761 52.037 -0.003 0.000 0.823 284 A CB -0.599 18.401 19.000 0.000 0.000 0.846 284 A HN 0.712 nan 8.150 nan 0.000 0.486 285 G N -0.838 107.958 108.800 -0.006 0.000 2.137 285 G HA2 -0.211 3.749 3.960 0.000 0.000 0.237 285 G HA3 -0.211 3.749 3.960 0.000 0.000 0.237 285 G C -0.022 174.877 174.900 -0.002 0.000 1.002 285 G CA 0.325 45.422 45.100 -0.005 0.000 0.702 285 G HN 0.471 nan 8.290 nan 0.000 0.515 286 I N 1.132 121.701 120.570 -0.003 0.000 2.339 286 I HA 0.326 4.496 4.170 0.000 0.000 0.290 286 I C 0.667 176.782 176.117 -0.003 0.000 0.994 286 I CA -0.785 60.516 61.300 0.001 0.000 1.191 286 I CB 1.170 39.174 38.000 0.005 0.000 1.343 286 I HN 0.134 nan 8.210 nan 0.000 0.458 287 E N 4.394 124.594 120.200 -0.000 0.000 2.369 287 E HA 0.384 4.734 4.350 0.000 0.000 0.255 287 E C -1.024 175.576 176.600 -0.000 0.000 1.172 287 E CA -0.528 55.870 56.400 -0.004 0.000 0.932 287 E CB 1.396 31.097 29.700 0.002 0.000 1.040 287 E HN 0.503 nan 8.360 nan 0.000 0.454 288 C N 1.166 120.464 119.300 -0.003 0.000 2.707 288 C HA 0.553 5.013 4.460 0.000 0.000 0.313 288 C C -0.252 174.739 174.990 0.003 0.000 1.209 288 C CA -0.694 58.324 59.018 -0.001 0.000 1.635 288 C CB 1.110 28.846 27.740 -0.008 0.000 2.206 288 C HN 0.731 nan 8.230 nan 0.000 0.485 289 M N 2.661 122.264 119.600 0.006 0.000 2.456 289 M HA 0.717 5.198 4.480 0.000 0.000 0.324 289 M C -1.359 174.940 176.300 -0.000 0.000 1.124 289 M CA -0.564 54.741 55.300 0.008 0.000 0.959 289 M CB 1.323 33.931 32.600 0.014 0.000 1.692 289 M HN 0.750 nan 8.290 nan 0.000 0.444 290 I N 4.110 124.679 120.570 -0.003 0.000 2.312 290 I HA 0.638 4.808 4.170 0.000 0.000 0.290 290 I C -0.010 176.096 176.117 -0.019 0.000 1.008 290 I CA 0.226 61.517 61.300 -0.014 0.000 1.226 290 I CB 1.047 39.038 38.000 -0.015 0.000 1.371 290 I HN 0.764 nan 8.210 nan 0.000 0.468 291 G N 5.701 114.485 108.800 -0.027 0.000 2.795 291 G HA2 0.706 4.666 3.960 0.000 0.000 0.267 291 G HA3 0.706 4.666 3.960 0.000 0.000 0.267 291 G C -1.055 173.813 174.900 -0.053 0.000 1.362 291 G CA -0.096 44.983 45.100 -0.034 0.000 1.048 291 G HN 0.957 nan 8.290 nan 0.000 0.547 292 C N -2.538 116.725 119.300 -0.061 0.000 3.321 292 C HA 0.805 5.266 4.460 0.000 0.000 0.329 292 C C -0.559 174.389 174.990 -0.071 0.000 1.394 292 C CA -1.255 57.716 59.018 -0.078 0.000 1.291 292 C CB 0.920 28.596 27.740 -0.107 0.000 1.606 292 C HN 0.618 nan 8.230 nan 0.000 0.463 293 M N 1.772 121.324 119.600 -0.080 0.000 2.409 293 M HA 0.462 4.942 4.480 0.000 0.000 0.329 293 M C 1.250 177.500 176.300 -0.084 0.000 1.180 293 M CA -0.153 55.106 55.300 -0.069 0.000 1.053 293 M CB 1.324 33.872 32.600 -0.086 0.000 1.586 293 M HN 1.077 nan 8.290 nan 0.000 0.461 294 A N 1.595 124.380 122.820 -0.059 0.000 2.015 294 A HA -0.106 4.215 4.320 0.000 0.000 0.219 294 A C 1.647 179.178 177.584 -0.088 0.000 1.163 294 A CA 1.538 53.514 52.037 -0.102 0.000 0.646 294 A CB -0.419 18.579 19.000 -0.004 0.000 0.806 294 A HN 0.888 nan 8.150 nan 0.000 0.448 295 E N 0.733 120.889 120.200 -0.073 0.000 2.358 295 E HA -0.023 4.327 4.350 0.000 0.000 0.195 295 E C 0.748 177.309 176.600 -0.065 0.000 1.010 295 E CA 0.696 57.056 56.400 -0.066 0.000 0.856 295 E CB -0.045 29.611 29.700 -0.074 0.000 0.795 295 E HN 0.909 nan 8.360 nan 0.000 0.504 296 E N 0.585 120.740 120.200 -0.075 0.000 2.371 296 E HA 0.265 4.616 4.350 0.000 0.000 0.257 296 E C 0.363 176.921 176.600 -0.071 0.000 1.134 296 E CA -0.194 56.166 56.400 -0.066 0.000 0.919 296 E CB 0.964 30.624 29.700 -0.066 0.000 1.025 296 E HN 0.011 nan 8.360 nan 0.000 0.438 297 T N -1.991 112.530 114.554 -0.055 0.000 2.572 297 T HA 0.204 4.554 4.350 0.000 0.000 0.244 297 T C 1.288 175.955 174.700 -0.054 0.000 0.860 297 T CA 0.034 62.100 62.100 -0.056 0.000 1.125 297 T CB 0.281 69.128 68.868 -0.035 0.000 1.491 297 T HN 0.408 nan 8.240 nan 0.000 0.532 298 T N 1.321 115.849 114.554 -0.043 0.000 2.649 298 T HA -0.133 4.217 4.350 0.000 0.000 0.268 298 T C 1.925 176.610 174.700 -0.026 0.000 1.036 298 T CA 2.183 64.261 62.100 -0.037 0.000 1.157 298 T CB -0.802 68.046 68.868 -0.034 0.000 0.861 298 T HN 0.488 nan 8.240 nan 0.000 0.445 299 I N 0.961 121.521 120.570 -0.016 0.000 2.202 299 I HA -0.078 4.092 4.170 0.000 0.000 0.242 299 I C 2.975 179.097 176.117 0.009 0.000 1.091 299 I CA 1.409 62.712 61.300 0.005 0.000 1.368 299 I CB -0.766 37.257 38.000 0.038 0.000 1.058 299 I HN 0.335 nan 8.210 nan 0.000 0.410 300 G N 1.149 109.947 108.800 -0.005 0.000 2.408 300 G HA2 -0.158 3.803 3.960 0.000 0.000 0.217 300 G HA3 -0.158 3.803 3.960 0.000 0.000 0.217 300 G C 1.610 176.495 174.900 -0.023 0.000 1.150 300 G CA 0.354 45.446 45.100 -0.013 0.000 0.776 300 G HN 0.170 nan 8.290 nan 0.000 0.542 301 I N 1.498 122.043 120.570 -0.041 0.000 2.252 301 I HA -0.095 4.075 4.170 0.000 0.000 0.245 301 I C 2.878 178.987 176.117 -0.013 0.000 1.102 301 I CA 1.349 62.614 61.300 -0.058 0.000 1.385 301 I CB -1.450 36.485 38.000 -0.109 0.000 1.064 301 I HN 0.106 nan 8.210 nan 0.000 0.414 302 T N 1.495 116.060 114.554 0.018 0.000 2.708 302 T HA -0.128 4.222 4.350 0.000 0.000 0.266 302 T C 2.104 176.899 174.700 0.158 0.000 1.037 302 T CA 1.619 63.775 62.100 0.093 0.000 1.146 302 T CB -0.352 68.572 68.868 0.093 0.000 0.865 302 T HN 0.434 nan 8.240 nan 0.000 0.435 303 A N 1.663 124.533 122.820 0.083 0.000 1.883 303 A HA 0.034 4.354 4.320 0.000 0.000 0.217 303 A C 2.677 180.297 177.584 0.061 0.000 1.186 303 A CA 2.115 54.189 52.037 0.060 0.000 0.624 303 A CB -1.264 17.746 19.000 0.017 0.000 0.822 303 A HN 0.526 nan 8.150 nan 0.000 0.444 304 A N -0.311 122.524 122.820 0.025 0.000 1.908 304 A HA 0.124 4.444 4.320 0.000 0.000 0.218 304 A C 2.513 180.108 177.584 0.019 0.000 1.181 304 A CA 2.262 54.301 52.037 0.003 0.000 0.627 304 A CB -1.034 17.952 19.000 -0.023 0.000 0.818 304 A HN 1.131 nan 8.150 nan 0.000 0.445 305 A N -1.252 121.585 122.820 0.028 0.000 1.902 305 A HA -0.205 4.115 4.320 0.000 0.000 0.217 305 A C 2.076 179.652 177.584 -0.014 0.000 1.181 305 A CA 1.567 53.600 52.037 -0.007 0.000 0.623 305 A CB -0.967 18.014 19.000 -0.032 0.000 0.818 305 A HN 0.689 nan 8.150 nan 0.000 0.443 306 H N -1.309 117.781 119.070 0.033 0.000 2.353 306 H HA -0.116 4.440 4.556 0.000 0.000 0.300 306 H C 2.119 177.489 175.328 0.070 0.000 1.090 306 H CA 1.851 57.954 56.048 0.092 0.000 1.327 306 H CB -0.166 29.659 29.762 0.103 0.000 1.383 306 H HN 0.435 nan 8.280 nan 0.000 0.508 307 L N 0.961 122.258 121.223 0.123 0.000 2.056 307 L HA -0.055 4.285 4.340 0.000 0.000 0.207 307 L C 2.588 179.480 176.870 0.037 0.000 1.078 307 L CA 1.799 56.666 54.840 0.045 0.000 0.749 307 L CB -0.823 41.224 42.059 -0.019 0.000 0.901 307 L HN 0.135 nan 8.230 nan 0.000 0.433 308 A N -0.314 122.519 122.820 0.022 0.000 1.877 308 A HA -0.119 4.201 4.320 0.000 0.000 0.216 308 A C 2.461 180.063 177.584 0.029 0.000 1.186 308 A CA 1.972 54.018 52.037 0.014 0.000 0.620 308 A CB -1.283 17.718 19.000 0.001 0.000 0.822 308 A HN 0.582 nan 8.150 nan 0.000 0.443 309 A N -0.285 122.538 122.820 0.005 0.000 1.933 309 A HA 0.157 4.477 4.320 0.000 0.000 0.218 309 A C 2.474 180.105 177.584 0.079 0.000 1.175 309 A CA 2.121 54.148 52.037 -0.017 0.000 0.628 309 A CB -0.934 17.968 19.000 -0.162 0.000 0.814 309 A HN 1.075 nan 8.150 nan 0.000 0.444 310 A N -1.587 121.307 122.820 0.123 0.000 1.969 310 A HA 0.011 4.331 4.320 0.000 0.000 0.218 310 A C 1.240 178.917 177.584 0.155 0.000 1.169 310 A CA 0.713 52.862 52.037 0.187 0.000 0.635 310 A CB -0.104 19.012 19.000 0.193 0.000 0.810 310 A HN 0.478 nan 8.150 nan 0.000 0.445 311 Q N -0.350 119.498 119.800 0.080 0.000 2.303 311 Q HA 0.195 4.535 4.340 0.000 0.000 0.257 311 Q C 0.517 176.469 176.000 -0.079 0.000 0.941 311 Q CA -0.198 55.601 55.803 -0.007 0.000 0.931 311 Q CB 1.790 30.514 28.738 -0.023 0.000 1.215 311 Q HN 0.591 nan 8.270 nan 0.000 0.437 312 K N 3.065 123.265 120.400 -0.334 0.000 2.057 312 K HA -0.203 4.117 4.320 0.000 0.000 0.207 312 K C 1.093 177.548 176.600 -0.242 0.000 1.049 312 K CA 1.721 57.648 56.287 -0.600 0.000 0.931 312 K CB 0.224 32.063 32.500 -1.101 0.000 0.714 312 K HN 0.379 nan 8.250 nan 0.000 0.440 313 N N 0.563 119.161 118.700 -0.170 0.000 2.550 313 N HA -0.014 4.726 4.740 0.000 0.000 0.186 313 N C -0.209 175.273 175.510 -0.047 0.000 1.110 313 N CA 0.312 53.308 53.050 -0.091 0.000 0.912 313 N CB 0.062 38.503 38.487 -0.077 0.000 0.968 313 N HN 0.193 nan 8.380 nan 0.000 0.448 314 I N 1.158 121.706 120.570 -0.037 0.000 2.241 314 I HA 0.060 4.230 4.170 0.000 0.000 0.294 314 I C 1.043 177.165 176.117 0.009 0.000 1.145 314 I CA -0.184 61.110 61.300 -0.011 0.000 1.261 314 I CB 0.597 38.593 38.000 -0.006 0.000 1.475 314 I HN 0.155 nan 8.210 nan 0.000 0.533 315 T N 2.043 116.604 114.554 0.011 0.000 3.067 315 T HA 0.203 4.554 4.350 0.000 0.000 0.257 315 T C 0.944 175.663 174.700 0.031 0.000 1.105 315 T CA 0.178 62.294 62.100 0.026 0.000 1.104 315 T CB 0.210 69.091 68.868 0.022 0.000 0.925 315 T HN 0.399 nan 8.240 nan 0.000 0.498 316 R N 0.209 120.725 120.500 0.026 0.000 2.807 316 R HA 0.801 5.141 4.340 0.000 0.000 0.276 316 R C -1.505 174.811 176.300 0.027 0.000 0.979 316 R CA -0.823 55.296 56.100 0.031 0.000 0.928 316 R CB 2.299 32.618 30.300 0.032 0.000 1.191 316 R HN 0.256 nan 8.270 nan 0.000 0.471 317 A N 0.970 123.811 122.820 0.035 0.000 2.422 317 A HA 0.404 4.724 4.320 0.000 0.000 0.302 317 A C -1.508 176.099 177.584 0.038 0.000 1.041 317 A CA -0.557 51.497 52.037 0.029 0.000 0.708 317 A CB 1.622 20.640 19.000 0.029 0.000 1.257 317 A HN 0.682 nan 8.150 nan 0.000 0.414 318 D N 2.529 122.937 120.400 0.014 0.000 2.513 318 D HA 0.379 5.019 4.640 0.000 0.000 0.295 318 D C -1.157 175.115 176.300 -0.045 0.000 1.202 318 D CA 0.059 54.062 54.000 0.005 0.000 0.849 318 D CB -0.034 40.768 40.800 0.004 0.000 1.116 318 D HN 0.341 nan 8.370 nan 0.000 0.502 319 L N 2.575 123.760 121.223 -0.063 0.000 2.506 319 L HA 0.375 4.716 4.340 0.000 0.000 0.247 319 L C 0.078 176.735 176.870 -0.355 0.000 1.141 319 L CA -0.375 54.371 54.840 -0.156 0.000 0.973 319 L CB 0.856 42.849 42.059 -0.109 0.000 1.319 319 L HN 0.158 nan 8.230 nan 0.000 0.455 320 D N -0.069 120.081 120.400 -0.416 0.000 2.479 320 D HA 0.084 4.724 4.640 0.000 0.000 0.218 320 D C 1.420 177.333 176.300 -0.644 0.000 1.177 320 D CA 0.066 53.600 54.000 -0.777 0.000 0.830 320 D CB 0.666 41.362 40.800 -0.174 0.000 1.014 320 D HN 0.242 nan 8.370 nan 0.000 0.503 321 A N 1.181 123.728 122.820 -0.455 0.000 1.933 321 A HA -0.165 4.155 4.320 0.000 0.000 0.218 321 A C 2.264 179.685 177.584 -0.272 0.000 1.175 321 A CA 2.309 54.158 52.037 -0.314 0.000 0.628 321 A CB -1.189 17.677 19.000 -0.223 0.000 0.814 321 A HN 0.401 nan 8.150 nan 0.000 0.444 322 T N -3.631 110.720 114.554 -0.338 0.000 3.072 322 T HA -0.004 4.346 4.350 0.000 0.000 0.266 322 T C 1.267 175.977 174.700 0.017 0.000 1.127 322 T CA 0.901 62.904 62.100 -0.161 0.000 1.107 322 T CB -0.556 68.238 68.868 -0.124 0.000 0.910 322 T HN 0.215 nan 8.240 nan 0.000 0.513 323 F N 2.065 121.991 119.950 -0.040 0.000 2.407 323 F HA 0.366 4.893 4.527 0.000 0.000 0.299 323 F C 2.416 178.188 175.800 -0.048 0.000 1.097 323 F CA -0.206 57.776 58.000 -0.030 0.000 1.422 323 F CB -0.987 37.990 39.000 -0.038 0.000 1.067 323 F HN 0.407 nan 8.300 nan 0.000 0.539 324 G N -0.211 108.641 108.800 0.086 0.000 3.233 324 G HA2 0.251 4.211 3.960 0.000 0.000 0.234 324 G HA3 0.251 4.211 3.960 0.000 0.000 0.234 324 G C 0.468 175.376 174.900 0.014 0.000 1.137 324 G CA -0.192 44.923 45.100 0.024 0.000 0.763 324 G HN 0.072 nan 8.290 nan 0.000 0.549 325 L N 0.785 122.019 121.223 0.019 0.000 2.331 325 L HA 0.267 4.608 4.340 0.000 0.000 0.278 325 L C 1.263 178.147 176.870 0.022 0.000 1.106 325 L CA -0.656 54.191 54.840 0.010 0.000 0.824 325 L CB 1.332 43.391 42.059 0.001 0.000 1.142 325 L HN 0.032 nan 8.230 nan 0.000 0.443 326 E N 0.968 121.178 120.200 0.017 0.000 2.152 326 E HA -0.050 4.300 4.350 0.000 0.000 0.192 326 E C 0.525 177.135 176.600 0.016 0.000 0.983 326 E CA 0.785 57.196 56.400 0.018 0.000 0.818 326 E CB 0.414 30.124 29.700 0.015 0.000 0.758 326 E HN 0.659 nan 8.360 nan 0.000 0.467 327 T N -1.371 113.191 114.554 0.013 0.000 2.821 327 T HA 0.566 4.916 4.350 0.000 0.000 0.306 327 T C -1.785 172.920 174.700 0.008 0.000 1.313 327 T CA -0.380 61.727 62.100 0.011 0.000 1.012 327 T CB 1.586 70.459 68.868 0.008 0.000 1.298 327 T HN -0.029 nan 8.240 nan 0.000 0.502 328 A N 3.350 126.174 122.820 0.007 0.000 2.289 328 A HA 0.638 4.958 4.320 0.000 0.000 0.298 328 A C -1.284 176.299 177.584 -0.002 0.000 1.208 328 A CA -1.283 50.754 52.037 0.001 0.000 0.845 328 A CB 0.401 19.401 19.000 0.000 0.000 1.125 328 A HN 0.725 nan 8.150 nan 0.000 0.517 329 P HA 0.084 nan 4.420 nan 0.000 0.236 329 P C 0.212 177.513 177.300 0.002 0.000 1.177 329 P CA 0.706 63.808 63.100 0.003 0.000 0.773 329 P CB 0.270 31.973 31.700 0.006 0.000 0.878 330 V N -1.529 118.372 119.914 -0.022 0.000 3.181 330 V HA 0.415 4.535 4.120 0.000 0.000 0.307 330 V C -1.074 174.983 176.094 -0.063 0.000 1.310 330 V CA -0.574 61.692 62.300 -0.056 0.000 1.067 330 V CB 2.187 33.931 31.823 -0.131 0.000 1.081 330 V HN -0.168 nan 8.190 nan 0.000 0.453 331 T N 1.796 116.294 114.554 -0.093 0.000 2.867 331 T HA 0.732 5.082 4.350 0.000 0.000 0.282 331 T C 0.052 174.698 174.700 -0.090 0.000 1.000 331 T CA 0.709 62.767 62.100 -0.068 0.000 1.042 331 T CB 0.929 69.769 68.868 -0.046 0.000 0.973 331 T HN 1.861 nan 8.240 nan 0.000 0.465 332 G N 1.523 110.293 108.800 -0.050 0.000 2.681 332 G HA2 0.339 4.299 3.960 0.000 0.000 0.220 332 G HA3 0.339 4.299 3.960 0.000 0.000 0.220 332 G C 0.315 175.197 174.900 -0.030 0.000 1.353 332 G CA -0.295 44.783 45.100 -0.037 0.000 0.872 332 G HN 1.905 nan 8.290 nan 0.000 0.557 333 G N -2.619 106.178 108.800 -0.004 0.000 2.645 333 G HA2 0.182 4.142 3.960 0.000 0.000 0.239 333 G HA3 0.182 4.142 3.960 0.000 0.000 0.239 333 G C 0.296 175.212 174.900 0.026 0.000 1.331 333 G CA 0.426 45.538 45.100 0.021 0.000 0.890 333 G HN 2.091 nan 8.290 nan 0.000 0.572 334 V N 1.348 121.278 119.914 0.026 0.000 2.485 334 V HA 0.395 4.515 4.120 0.000 0.000 0.287 334 V C 1.527 177.641 176.094 0.033 0.000 1.022 334 V CA 0.938 63.253 62.300 0.026 0.000 1.067 334 V CB 0.682 32.508 31.823 0.005 0.000 0.967 334 V HN 1.359 nan 8.190 nan 0.000 0.479 335 S N 4.358 120.092 115.700 0.056 0.000 2.580 335 S HA 0.165 4.635 4.470 0.000 0.000 0.266 335 S C 0.807 175.478 174.600 0.118 0.000 1.354 335 S CA -0.332 57.909 58.200 0.069 0.000 1.008 335 S CB 0.502 63.741 63.200 0.064 0.000 0.898 335 S HN 0.508 nan 8.310 nan 0.000 0.555 336 L N 1.558 122.847 121.223 0.111 0.000 2.558 336 L HA 0.329 4.669 4.340 0.000 0.000 0.225 336 L C 1.247 178.252 176.870 0.226 0.000 1.128 336 L CA 0.428 55.366 54.840 0.163 0.000 0.868 336 L CB -0.705 41.411 42.059 0.094 0.000 1.006 336 L HN 0.767 nan 8.230 nan 0.000 0.454 337 E N 1.515 121.805 120.200 0.150 0.000 2.415 337 E HA 0.165 4.516 4.350 0.000 0.000 0.263 337 E C 0.069 176.671 176.600 0.004 0.000 0.995 337 E CA -0.194 56.248 56.400 0.070 0.000 0.915 337 E CB 0.783 30.500 29.700 0.027 0.000 0.951 337 E HN 0.235 nan 8.360 nan 0.000 0.449 338 A N 5.983 128.695 122.820 -0.180 0.000 2.457 338 A HA 0.200 4.520 4.320 0.000 0.000 0.298 338 A C -0.550 176.818 177.584 -0.360 0.000 1.288 338 A CA -0.107 51.552 52.037 -0.631 0.000 0.956 338 A CB -0.252 18.515 19.000 -0.389 0.000 1.135 338 A HN 0.608 nan 8.150 nan 0.000 0.535 339 K N 2.901 123.032 120.400 -0.449 0.000 2.525 339 K HA 0.514 4.834 4.320 0.000 0.000 0.254 339 K C -2.907 173.401 176.600 -0.487 0.000 0.934 339 K CA -1.678 54.323 56.287 -0.475 0.000 0.802 339 K CB 2.289 34.651 32.500 -0.231 0.000 1.295 339 K HN 0.147 nan 8.250 nan 0.000 0.433 340 P HA -0.136 nan 4.420 nan 0.000 0.221 340 P C 0.226 177.461 177.300 -0.108 0.000 1.150 340 P CA 0.498 63.322 63.100 -0.461 0.000 0.800 340 P CB 0.248 31.562 31.700 -0.642 0.000 0.787 341 L N 1.225 122.360 121.223 -0.147 0.000 2.261 341 L HA 0.252 4.592 4.340 0.000 0.000 0.289 341 L C -0.299 176.557 176.870 -0.024 0.000 1.059 341 L CA -0.389 54.407 54.840 -0.073 0.000 0.816 341 L CB -0.167 41.835 42.059 -0.096 0.000 1.191 341 L HN -0.185 nan 8.230 nan 0.000 0.431 342 L N 5.819 127.040 121.223 -0.004 0.000 2.272 342 L HA 0.435 4.775 4.340 0.000 0.000 0.284 342 L C -0.070 176.766 176.870 -0.058 0.000 1.045 342 L CA -0.347 54.492 54.840 -0.002 0.000 0.842 342 L CB 0.598 42.666 42.059 0.015 0.000 1.224 342 L HN 0.578 nan 8.230 nan 0.000 0.430 343 E N 4.409 124.574 120.200 -0.059 0.000 2.197 343 E HA 0.486 4.836 4.350 0.000 0.000 0.281 343 E C -0.823 175.721 176.600 -0.093 0.000 0.995 343 E CA -0.594 55.751 56.400 -0.092 0.000 0.808 343 E CB 2.020 31.678 29.700 -0.069 0.000 1.093 343 E HN 0.456 nan 8.360 nan 0.000 0.394 344 L N 2.184 123.310 121.223 -0.162 0.000 2.334 344 L HA 0.452 4.792 4.340 0.000 0.000 0.277 344 L C 0.901 177.773 176.870 0.004 0.000 1.075 344 L CA -0.612 54.151 54.840 -0.127 0.000 0.804 344 L CB 1.070 42.915 42.059 -0.356 0.000 1.174 344 L HN 0.625 nan 8.230 nan 0.000 0.438 345 G N 0.458 109.322 108.800 0.107 0.000 2.531 345 G HA2 0.212 4.172 3.960 0.000 0.000 0.281 345 G HA3 0.212 4.172 3.960 0.000 0.000 0.281 345 G C 0.299 175.326 174.900 0.213 0.000 1.382 345 G CA -0.250 44.925 45.100 0.125 0.000 1.045 345 G HN 0.605 nan 8.290 nan 0.000 0.533 346 E N -0.247 120.039 120.200 0.142 0.000 2.474 346 E HA 0.239 4.589 4.350 0.000 0.000 0.195 346 E C 1.298 177.947 176.600 0.082 0.000 1.039 346 E CA -0.185 56.288 56.400 0.123 0.000 0.881 346 E CB 0.362 30.112 29.700 0.084 0.000 0.970 346 E HN 0.466 nan 8.360 nan 0.000 0.486 347 A N 1.203 124.076 122.820 0.088 0.000 2.445 347 A HA 0.436 4.756 4.320 0.000 0.000 0.242 347 A C 0.545 178.156 177.584 0.045 0.000 1.075 347 A CA 0.264 52.335 52.037 0.057 0.000 0.777 347 A CB 0.323 19.356 19.000 0.054 0.000 1.013 347 A HN 0.163 nan 8.150 nan 0.000 0.493 348 A N 1.567 124.397 122.820 0.016 0.000 2.386 348 A HA 0.592 4.912 4.320 0.000 0.000 0.248 348 A C 1.478 179.045 177.584 -0.028 0.000 1.082 348 A CA 0.722 52.754 52.037 -0.008 0.000 0.789 348 A CB -0.647 18.352 19.000 -0.002 0.000 1.025 348 A HN 2.897 nan 8.150 nan 0.000 0.490 349 G N -0.235 108.526 108.800 -0.065 0.000 2.583 349 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 349 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 349 G C 0.717 175.493 174.900 -0.208 0.000 1.203 349 G CA 0.553 45.591 45.100 -0.104 0.000 0.987 349 G HN 1.160 nan 8.290 nan 0.000 0.554 350 L N 1.997 123.131 121.223 -0.149 0.000 2.509 350 L HA 0.373 4.714 4.340 0.000 0.000 0.222 350 L C 2.344 179.203 176.870 -0.018 0.000 1.123 350 L CA 0.985 55.731 54.840 -0.156 0.000 0.856 350 L CB -0.352 41.668 42.059 -0.065 0.000 0.985 350 L HN 2.016 nan 8.230 nan 0.000 0.456 351 G N 1.237 110.029 108.800 -0.014 0.000 2.160 351 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 351 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 351 G C 0.090 174.965 174.900 -0.042 0.000 1.008 351 G CA 0.051 45.156 45.100 0.007 0.000 0.724 351 G HN 0.300 nan 8.290 nan 0.000 0.514 352 I N 0.913 121.421 120.570 -0.104 0.000 2.525 352 I HA 0.653 4.823 4.170 0.000 0.000 0.301 352 I C 0.655 176.522 176.117 -0.417 0.000 0.992 352 I CA -0.263 60.884 61.300 -0.255 0.000 1.162 352 I CB 2.057 39.856 38.000 -0.336 0.000 1.332 352 I HN 0.367 nan 8.210 nan 0.000 0.458 353 S N 2.461 117.895 115.700 -0.444 0.000 2.651 353 S HA 0.511 4.981 4.470 0.000 0.000 0.279 353 S C -0.442 173.965 174.600 -0.322 0.000 1.148 353 S CA -0.943 57.023 58.200 -0.391 0.000 0.837 353 S CB 1.086 64.197 63.200 -0.147 0.000 1.138 353 S HN 0.629 nan 8.310 nan 0.000 0.478 354 H N 0.000 119.042 119.070 -0.047 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 29.807 29.762 0.075 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496