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_E DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE 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 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.669 32.600 0.114 0.000 1.302 2 K N 4.693 125.097 120.400 0.006 0.000 2.259 2 K HA 0.646 4.964 4.320 -0.004 0.000 0.252 2 K C -0.855 175.731 176.600 -0.023 0.000 0.936 2 K CA -0.843 55.439 56.287 -0.009 0.000 0.810 2 K CB 2.772 35.267 32.500 -0.010 0.000 1.143 2 K HN 0.640 nan 8.250 nan 0.000 0.427 3 I N 3.112 123.661 120.570 -0.035 0.000 2.452 3 I HA -0.026 4.142 4.170 -0.004 0.000 0.287 3 I C 1.481 177.574 176.117 -0.040 0.000 1.079 3 I CA 0.299 61.571 61.300 -0.048 0.000 1.387 3 I CB 0.739 38.702 38.000 -0.062 0.000 1.404 3 I HN 0.689 nan 8.210 nan 0.000 0.522 4 K N 6.390 126.768 120.400 -0.037 0.000 2.128 4 K HA 0.065 4.383 4.320 -0.004 0.000 0.202 4 K C 0.129 176.705 176.600 -0.041 0.000 1.050 4 K CA 0.759 57.028 56.287 -0.030 0.000 0.966 4 K CB 0.470 32.960 32.500 -0.017 0.000 0.759 4 K HN 0.766 nan 8.250 nan 0.000 0.454 5 Q N -0.670 119.099 119.800 -0.051 0.000 2.522 5 Q HA 0.436 4.774 4.340 -0.004 0.000 0.285 5 Q C -1.554 174.379 176.000 -0.111 0.000 0.982 5 Q CA -1.144 54.603 55.803 -0.092 0.000 0.805 5 Q CB 2.242 30.932 28.738 -0.079 0.000 1.457 5 Q HN -0.115 nan 8.270 nan 0.000 0.394 6 V N 1.110 120.908 119.914 -0.194 0.000 2.577 6 V HA 0.470 4.588 4.120 -0.004 0.000 0.303 6 V C -1.350 174.584 176.094 -0.268 0.000 1.042 6 V CA -0.565 61.644 62.300 -0.153 0.000 0.872 6 V CB 1.636 33.401 31.823 -0.096 0.000 0.998 6 V HN 0.780 nan 8.190 nan 0.000 0.423 7 H N 1.797 120.849 119.070 -0.030 0.000 2.622 7 H HA 0.839 5.393 4.556 -0.004 0.000 0.363 7 H C -0.896 174.422 175.328 -0.017 0.000 1.151 7 H CA -0.564 55.474 56.048 -0.018 0.000 1.184 7 H CB 2.315 32.072 29.762 -0.007 0.000 1.643 7 H HN 0.501 nan 8.280 nan 0.000 0.531 8 V N 3.130 123.115 119.914 0.119 0.000 2.888 8 V HA 0.587 4.705 4.120 -0.004 0.000 0.309 8 V C -1.468 174.652 176.094 0.043 0.000 1.114 8 V CA -0.678 61.654 62.300 0.053 0.000 0.940 8 V CB 1.769 33.597 31.823 0.008 0.000 1.021 8 V HN 0.940 nan 8.190 nan 0.000 0.426 9 R N 5.164 125.673 120.500 0.015 0.000 2.686 9 R HA 0.894 5.232 4.340 -0.004 0.000 0.283 9 R C -0.594 175.695 176.300 -0.018 0.000 0.978 9 R CA -0.450 55.651 56.100 0.000 0.000 0.897 9 R CB 2.058 32.354 30.300 -0.008 0.000 1.192 9 R HN 0.913 nan 8.270 nan 0.000 0.457 10 A N 1.688 124.498 122.820 -0.017 0.000 2.440 10 A HA 0.368 4.686 4.320 -0.004 0.000 0.251 10 A C -0.244 177.324 177.584 -0.027 0.000 1.089 10 A CA -0.211 51.811 52.037 -0.024 0.000 0.779 10 A CB 0.769 19.757 19.000 -0.021 0.000 1.022 10 A HN 0.681 nan 8.150 nan 0.000 0.492 11 S N 1.676 117.356 115.700 -0.033 0.000 2.532 11 S HA 0.597 5.065 4.470 -0.004 0.000 0.299 11 S C -0.867 173.713 174.600 -0.032 0.000 1.105 11 S CA -0.708 57.471 58.200 -0.034 0.000 1.018 11 S CB 0.564 63.736 63.200 -0.047 0.000 1.021 11 S HN 0.612 nan 8.310 nan 0.000 0.483 12 K N 4.401 124.786 120.400 -0.025 0.000 2.579 12 K HA 0.537 4.855 4.320 -0.004 0.000 0.250 12 K C -1.345 175.243 176.600 -0.019 0.000 0.952 12 K CA -0.323 55.950 56.287 -0.024 0.000 0.857 12 K CB 1.501 33.989 32.500 -0.019 0.000 1.123 12 K HN 0.582 nan 8.250 nan 0.000 0.433 13 I N 2.797 123.354 120.570 -0.022 0.000 2.447 13 I HA 0.257 4.425 4.170 -0.004 0.000 0.287 13 I C -0.342 175.766 176.117 -0.014 0.000 1.023 13 I CA -1.119 60.170 61.300 -0.017 0.000 1.083 13 I CB 1.842 39.830 38.000 -0.021 0.000 1.245 13 I HN 0.259 nan 8.210 nan 0.000 0.434 14 K N 5.326 125.722 120.400 -0.006 0.000 2.382 14 K HA 0.377 4.694 4.320 -0.004 0.000 0.275 14 K C -0.696 175.905 176.600 0.001 0.000 1.009 14 K CA 0.101 56.388 56.287 -0.001 0.000 0.970 14 K CB 0.513 33.016 32.500 0.004 0.000 0.934 14 K HN 0.441 nan 8.250 nan 0.000 0.479 15 L N 4.163 125.390 121.223 0.006 0.000 2.375 15 L HA 0.205 4.543 4.340 -0.004 0.000 0.271 15 L C 1.314 178.195 176.870 0.019 0.000 1.107 15 L CA -0.281 54.563 54.840 0.007 0.000 0.806 15 L CB 0.970 43.039 42.059 0.016 0.000 1.146 15 L HN 0.675 nan 8.230 nan 0.000 0.447 16 K N 0.823 121.234 120.400 0.019 0.000 2.209 16 K HA -0.062 4.256 4.320 -0.004 0.000 0.204 16 K C -0.293 176.327 176.600 0.033 0.000 1.048 16 K CA 1.153 57.455 56.287 0.025 0.000 0.940 16 K CB 0.092 32.608 32.500 0.026 0.000 0.729 16 K HN 0.571 nan 8.250 nan 0.000 0.451 17 E N -0.161 120.067 120.200 0.046 0.000 2.390 17 E HA 0.095 4.443 4.350 -0.004 0.000 0.277 17 E C -1.096 175.560 176.600 0.093 0.000 0.939 17 E CA -0.750 55.688 56.400 0.063 0.000 0.769 17 E CB 1.793 31.535 29.700 0.070 0.000 1.251 17 E HN 0.035 nan 8.360 nan 0.000 0.450 18 T N -0.885 113.725 114.554 0.094 0.000 2.930 18 T HA 0.280 4.628 4.350 -0.004 0.000 0.306 18 T C -0.374 174.446 174.700 0.200 0.000 1.045 18 T CA -0.322 61.850 62.100 0.119 0.000 1.134 18 T CB 0.302 69.217 68.868 0.078 0.000 0.961 18 T HN 0.333 nan 8.240 nan 0.000 0.545 19 F N 2.053 122.022 119.950 0.032 0.000 2.449 19 F HA 0.501 5.026 4.527 -0.004 0.000 0.342 19 F C -0.326 175.504 175.800 0.050 0.000 1.127 19 F CA -0.844 57.178 58.000 0.035 0.000 0.975 19 F CB 1.599 40.623 39.000 0.039 0.000 1.146 19 F HN 0.712 nan 8.300 nan 0.000 0.444 20 T N 8.052 122.352 114.554 -0.424 0.000 2.770 20 T HA 0.614 4.962 4.350 -0.004 0.000 0.283 20 T C -0.103 174.255 174.700 -0.569 0.000 0.988 20 T CA -0.389 61.487 62.100 -0.374 0.000 0.957 20 T CB 0.685 69.439 68.868 -0.189 0.000 0.930 20 T HN 0.564 nan 8.240 nan 0.000 0.443 21 I N -0.158 120.129 120.570 -0.472 0.000 3.170 21 I HA 0.829 4.997 4.170 -0.004 0.000 0.312 21 I C 1.417 177.330 176.117 -0.340 0.000 1.085 21 I CA -1.448 59.595 61.300 -0.428 0.000 0.999 21 I CB 1.133 38.897 38.000 -0.394 0.000 1.233 21 I HN 0.534 nan 8.210 nan 0.000 0.467 22 A N 1.795 124.429 122.820 -0.311 0.000 1.978 22 A HA -0.042 4.276 4.320 -0.004 0.000 0.220 22 A C 1.946 179.348 177.584 -0.304 0.000 1.170 22 A CA 1.583 53.459 52.037 -0.268 0.000 0.636 22 A CB -1.004 17.840 19.000 -0.259 0.000 0.810 22 A HN 0.754 nan 8.150 nan 0.000 0.448 23 L N -1.897 119.041 121.223 -0.475 0.000 2.478 23 L HA 0.273 4.611 4.340 -0.004 0.000 0.223 23 L C 1.320 177.846 176.870 -0.573 0.000 1.140 23 L CA 0.391 54.864 54.840 -0.612 0.000 0.842 23 L CB -0.619 40.832 42.059 -1.014 0.000 0.953 23 L HN 0.626 nan 8.230 nan 0.000 0.452 24 G N -0.495 108.051 108.800 -0.424 0.000 2.332 24 G HA2 0.158 4.116 3.960 -0.004 0.000 0.265 24 G HA3 0.158 4.116 3.960 -0.004 0.000 0.265 24 G C -0.941 173.987 174.900 0.048 0.000 1.329 24 G CA -0.157 44.900 45.100 -0.072 0.000 0.949 24 G HN 0.021 nan 8.290 nan 0.000 0.476 25 T N -2.342 112.336 114.554 0.207 0.000 2.896 25 T HA 0.748 5.096 4.350 -0.004 0.000 0.297 25 T C -1.226 173.602 174.700 0.212 0.000 1.108 25 T CA -0.522 61.676 62.100 0.164 0.000 1.004 25 T CB 2.179 71.088 68.868 0.068 0.000 1.159 25 T HN 1.886 nan 8.240 nan 0.000 0.499 26 I N 1.028 121.717 120.570 0.197 0.000 2.769 26 I HA 0.525 4.693 4.170 -0.004 0.000 0.298 26 I C -0.067 176.124 176.117 0.124 0.000 1.128 26 I CA -1.110 60.268 61.300 0.131 0.000 1.031 26 I CB 2.228 40.292 38.000 0.107 0.000 1.235 26 I HN 0.996 nan 8.210 nan 0.000 0.423 27 E N 3.598 123.838 120.200 0.068 0.000 2.714 27 E HA 0.372 4.720 4.350 -0.004 0.000 0.219 27 E C -0.451 176.167 176.600 0.029 0.000 0.979 27 E CA -0.277 56.158 56.400 0.058 0.000 1.092 27 E CB 0.619 30.347 29.700 0.047 0.000 1.049 27 E HN 0.330 nan 8.360 nan 0.000 0.487 28 S N 0.434 116.143 115.700 0.014 0.000 2.543 28 S HA 0.596 5.064 4.470 -0.004 0.000 0.271 28 S C -1.553 173.032 174.600 -0.024 0.000 1.148 28 S CA -0.428 57.768 58.200 -0.006 0.000 0.914 28 S CB 1.626 64.820 63.200 -0.010 0.000 1.096 28 S HN 0.334 nan 8.310 nan 0.000 0.471 29 A N 3.745 126.546 122.820 -0.032 0.000 2.506 29 A HA 0.547 4.864 4.320 -0.004 0.000 0.320 29 A C -0.831 176.725 177.584 -0.047 0.000 1.424 29 A CA -0.407 51.602 52.037 -0.047 0.000 1.044 29 A CB -0.087 18.881 19.000 -0.054 0.000 1.140 29 A HN 0.702 nan 8.150 nan 0.000 0.538 30 D N 2.158 122.526 120.400 -0.053 0.000 2.303 30 D HA 0.539 5.176 4.640 -0.004 0.000 0.236 30 D C -0.057 176.208 176.300 -0.057 0.000 1.068 30 D CA 0.267 54.237 54.000 -0.051 0.000 0.830 30 D CB 1.674 42.444 40.800 -0.050 0.000 1.109 30 D HN 0.555 nan 8.370 nan 0.000 0.496 31 S N -0.164 115.505 115.700 -0.052 0.000 2.607 31 S HA 0.814 5.281 4.470 -0.004 0.000 0.273 31 S C -0.964 173.608 174.600 -0.047 0.000 1.148 31 S CA -1.095 57.073 58.200 -0.053 0.000 0.833 31 S CB 1.782 64.950 63.200 -0.054 0.000 1.130 31 S HN 0.391 nan 8.310 nan 0.000 0.470 32 A N 1.200 123.993 122.820 -0.045 0.000 2.290 32 A HA 0.773 5.091 4.320 -0.004 0.000 0.310 32 A C -0.441 177.126 177.584 -0.028 0.000 1.202 32 A CA -0.803 51.211 52.037 -0.038 0.000 0.837 32 A CB -0.011 18.964 19.000 -0.042 0.000 1.139 32 A HN 0.804 nan 8.150 nan 0.000 0.509 33 I N 3.125 123.681 120.570 -0.023 0.000 2.362 33 I HA 0.329 4.496 4.170 -0.004 0.000 0.289 33 I C -0.673 175.457 176.117 0.021 0.000 0.994 33 I CA -0.677 60.617 61.300 -0.009 0.000 1.158 33 I CB 1.797 39.769 38.000 -0.047 0.000 1.315 33 I HN 0.297 nan 8.210 nan 0.000 0.451 34 V N 6.301 126.243 119.914 0.046 0.000 2.547 34 V HA 0.366 4.484 4.120 -0.004 0.000 0.299 34 V C -0.127 175.996 176.094 0.048 0.000 1.040 34 V CA -0.579 61.747 62.300 0.043 0.000 0.913 34 V CB 1.977 33.812 31.823 0.020 0.000 0.992 34 V HN 0.665 nan 8.190 nan 0.000 0.449 35 E N 4.467 124.674 120.200 0.012 0.000 2.216 35 E HA 0.530 4.878 4.350 -0.004 0.000 0.260 35 E C -1.341 175.206 176.600 -0.089 0.000 0.880 35 E CA -0.359 55.977 56.400 -0.106 0.000 0.765 35 E CB 2.303 31.986 29.700 -0.029 0.000 1.174 35 E HN 0.512 nan 8.360 nan 0.000 0.417 36 I N 3.020 123.494 120.570 -0.161 0.000 2.406 36 I HA 0.229 4.397 4.170 -0.004 0.000 0.290 36 I C -0.086 175.953 176.117 -0.131 0.000 0.999 36 I CA -0.631 60.601 61.300 -0.114 0.000 1.124 36 I CB 1.632 39.568 38.000 -0.107 0.000 1.289 36 I HN 0.498 nan 8.210 nan 0.000 0.441 37 E N 4.529 124.680 120.200 -0.081 0.000 2.222 37 E HA 0.512 4.860 4.350 -0.004 0.000 0.267 37 E C -0.714 175.856 176.600 -0.051 0.000 0.884 37 E CA -0.786 55.572 56.400 -0.071 0.000 0.764 37 E CB 1.897 31.572 29.700 -0.041 0.000 1.169 37 E HN 0.587 nan 8.360 nan 0.000 0.413 38 T N 0.227 114.752 114.554 -0.049 0.000 2.849 38 T HA 0.152 4.500 4.350 -0.004 0.000 0.284 38 T C 0.863 175.551 174.700 -0.020 0.000 1.004 38 T CA -0.494 61.586 62.100 -0.034 0.000 1.021 38 T CB 1.160 70.011 68.868 -0.028 0.000 1.013 38 T HN 0.627 nan 8.240 nan 0.000 0.527 39 E N 0.483 120.674 120.200 -0.014 0.000 2.265 39 E HA -0.139 4.209 4.350 -0.004 0.000 0.196 39 E C 1.382 177.979 176.600 -0.005 0.000 0.996 39 E CA 1.150 57.545 56.400 -0.008 0.000 0.832 39 E CB -0.066 29.630 29.700 -0.007 0.000 0.756 39 E HN 0.763 nan 8.360 nan 0.000 0.491 40 E N -0.483 119.714 120.200 -0.004 0.000 2.502 40 E HA 0.095 4.443 4.350 -0.004 0.000 0.194 40 E C 1.092 177.690 176.600 -0.002 0.000 1.062 40 E CA 0.526 56.926 56.400 -0.001 0.000 0.867 40 E CB 0.410 30.112 29.700 0.003 0.000 0.888 40 E HN 0.319 nan 8.360 nan 0.000 0.510 41 G N 0.354 109.150 108.800 -0.006 0.000 2.175 41 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.244 41 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.244 41 G C 0.090 174.981 174.900 -0.015 0.000 0.982 41 G CA -0.184 44.912 45.100 -0.007 0.000 0.641 41 G HN 0.237 nan 8.290 nan 0.000 0.527 42 L N 0.775 121.984 121.223 -0.022 0.000 2.397 42 L HA 0.550 4.887 4.340 -0.004 0.000 0.271 42 L C 0.437 177.266 176.870 -0.068 0.000 1.148 42 L CA -0.516 54.304 54.840 -0.034 0.000 0.825 42 L CB 1.409 43.448 42.059 -0.032 0.000 1.117 42 L HN -0.030 nan 8.230 nan 0.000 0.456 43 V N 1.795 121.652 119.914 -0.094 0.000 2.588 43 V HA 0.632 4.750 4.120 -0.004 0.000 0.304 43 V C 0.341 176.264 176.094 -0.285 0.000 1.042 43 V CA -0.542 61.639 62.300 -0.198 0.000 0.877 43 V CB 1.743 33.433 31.823 -0.223 0.000 0.996 43 V HN 0.879 nan 8.190 nan 0.000 0.425 44 G N 2.772 111.367 108.800 -0.341 0.000 2.452 44 G HA2 0.662 4.620 3.960 -0.004 0.000 0.324 44 G HA3 0.662 4.620 3.960 -0.004 0.000 0.324 44 G C -1.761 172.890 174.900 -0.416 0.000 1.214 44 G CA -0.391 44.538 45.100 -0.284 0.000 0.947 44 G HN 0.449 nan 8.290 nan 0.000 0.478 45 Y N 0.191 120.487 120.300 -0.008 0.000 2.377 45 Y HA 0.674 5.222 4.550 -0.003 0.000 0.339 45 Y C 0.833 176.728 175.900 -0.008 0.000 1.011 45 Y CA -0.206 57.888 58.100 -0.009 0.000 1.093 45 Y CB 2.593 41.049 38.460 -0.007 0.000 1.201 45 Y HN 0.775 nan 8.280 nan 0.000 0.455 46 G N 1.239 110.123 108.800 0.141 0.000 2.733 46 G HA2 0.652 4.609 3.960 -0.004 0.000 0.288 46 G HA3 0.652 4.609 3.960 -0.004 0.000 0.288 46 G C -1.897 173.037 174.900 0.057 0.000 1.373 46 G CA -0.818 44.329 45.100 0.078 0.000 0.895 46 G HN 0.524 nan 8.290 nan 0.000 0.479 47 E N -1.168 119.048 120.200 0.028 0.000 2.363 47 E HA 0.550 4.898 4.350 -0.004 0.000 0.281 47 E C -1.003 175.590 176.600 -0.011 0.000 0.953 47 E CA -0.995 55.407 56.400 0.003 0.000 0.778 47 E CB 1.911 31.605 29.700 -0.009 0.000 1.220 47 E HN 0.850 nan 8.360 nan 0.000 0.431 48 G N 1.624 110.408 108.800 -0.026 0.000 2.866 48 G HA2 0.528 4.486 3.960 -0.004 0.000 0.318 48 G HA3 0.528 4.486 3.960 -0.004 0.000 0.318 48 G C -0.360 174.507 174.900 -0.055 0.000 1.336 48 G CA -0.428 44.649 45.100 -0.040 0.000 1.067 48 G HN 0.415 nan 8.290 nan 0.000 0.515 49 G N 3.930 112.694 108.800 -0.060 0.000 2.922 49 G HA2 0.589 4.546 3.960 -0.004 0.000 0.335 49 G HA3 0.589 4.546 3.960 -0.004 0.000 0.335 49 G C -2.241 172.611 174.900 -0.081 0.000 1.016 49 G CA -1.245 43.813 45.100 -0.069 0.000 1.306 49 G HN 0.422 nan 8.290 nan 0.000 0.465 50 P HA 0.230 nan 4.420 nan 0.000 0.280 50 P C 0.254 177.483 177.300 -0.119 0.000 1.244 50 P CA -0.033 63.009 63.100 -0.097 0.000 0.784 50 P CB 2.059 33.706 31.700 -0.089 0.000 0.913 51 G N 3.403 112.130 108.800 -0.121 0.000 2.655 51 G HA2 0.196 4.154 3.960 -0.004 0.000 0.334 51 G HA3 0.196 4.154 3.960 -0.004 0.000 0.334 51 G C 0.899 175.687 174.900 -0.188 0.000 1.099 51 G CA -0.597 44.381 45.100 -0.203 0.000 1.075 51 G HN 0.595 nan 8.290 nan 0.000 0.463 52 I N 2.508 122.926 120.570 -0.253 0.000 2.300 52 I HA -0.196 3.972 4.170 -0.004 0.000 0.252 52 I C 1.872 177.994 176.117 0.007 0.000 1.119 52 I CA 1.316 62.542 61.300 -0.122 0.000 1.384 52 I CB 0.120 38.044 38.000 -0.126 0.000 1.062 52 I HN 0.667 nan 8.210 nan 0.000 0.426 53 F N -1.383 118.591 119.950 0.040 0.000 2.664 53 F HA 0.262 4.786 4.527 -0.004 0.000 0.301 53 F C 1.257 177.095 175.800 0.063 0.000 1.126 53 F CA -0.506 57.521 58.000 0.044 0.000 1.373 53 F CB -0.147 38.868 39.000 0.026 0.000 1.042 53 F HN -0.104 nan 8.300 nan 0.000 0.535 54 I N 0.573 121.370 120.570 0.378 0.000 3.739 54 I HA -0.013 4.155 4.170 -0.004 0.000 0.272 54 I C 2.116 178.406 176.117 0.287 0.000 1.167 54 I CA 1.323 62.805 61.300 0.303 0.000 1.386 54 I CB -0.465 37.655 38.000 0.201 0.000 1.490 54 I HN 0.254 nan 8.210 nan 0.000 0.452 55 T N -2.522 112.151 114.554 0.197 0.000 2.975 55 T HA 0.351 4.699 4.350 -0.004 0.000 0.257 55 T C 1.508 176.401 174.700 0.321 0.000 1.003 55 T CA 0.687 62.971 62.100 0.307 0.000 0.932 55 T CB 0.853 69.821 68.868 0.166 0.000 1.087 55 T HN 0.458 nan 8.240 nan 0.000 0.512 56 G N 1.478 110.393 108.800 0.191 0.000 2.179 56 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.260 56 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.260 56 G C -0.221 174.744 174.900 0.109 0.000 0.977 56 G CA 0.150 45.339 45.100 0.148 0.000 0.641 56 G HN 0.670 nan 8.290 nan 0.000 0.533 57 E N 1.156 121.405 120.200 0.082 0.000 2.366 57 E HA 0.501 4.849 4.350 -0.004 0.000 0.266 57 E C 0.822 177.408 176.600 -0.022 0.000 1.051 57 E CA 0.457 56.869 56.400 0.019 0.000 0.884 57 E CB 0.786 30.463 29.700 -0.038 0.000 1.006 57 E HN 0.436 nan 8.360 nan 0.000 0.417 58 T N -0.543 113.993 114.554 -0.030 0.000 2.942 58 T HA 0.230 4.578 4.350 -0.004 0.000 0.289 58 T C 0.659 175.327 174.700 -0.054 0.000 1.044 58 T CA -0.909 61.166 62.100 -0.043 0.000 1.023 58 T CB 1.114 69.965 68.868 -0.029 0.000 1.123 58 T HN 0.321 nan 8.240 nan 0.000 0.512 59 L N 1.479 122.669 121.223 -0.055 0.000 2.093 59 L HA 0.181 4.519 4.340 -0.004 0.000 0.208 59 L C 2.688 179.526 176.870 -0.054 0.000 1.085 59 L CA 2.379 57.185 54.840 -0.056 0.000 0.755 59 L CB -1.420 40.609 42.059 -0.050 0.000 0.904 59 L HN 0.931 nan 8.230 nan 0.000 0.435 60 A N -0.499 122.293 122.820 -0.046 0.000 1.877 60 A HA -0.056 4.262 4.320 -0.004 0.000 0.216 60 A C 2.340 179.891 177.584 -0.055 0.000 1.186 60 A CA 1.533 53.543 52.037 -0.044 0.000 0.620 60 A CB -1.581 17.399 19.000 -0.033 0.000 0.822 60 A HN 0.517 nan 8.150 nan 0.000 0.443 61 G N -1.269 107.498 108.800 -0.054 0.000 2.418 61 G HA2 -0.125 3.832 3.960 -0.004 0.000 0.217 61 G HA3 -0.125 3.832 3.960 -0.004 0.000 0.217 61 G C 1.563 176.400 174.900 -0.104 0.000 1.158 61 G CA 1.624 46.684 45.100 -0.067 0.000 0.771 61 G HN 0.429 nan 8.290 nan 0.000 0.545 62 T N 1.390 115.883 114.554 -0.102 0.000 2.746 62 T HA -0.032 4.316 4.350 -0.004 0.000 0.267 62 T C 2.440 177.057 174.700 -0.139 0.000 1.039 62 T CA 0.903 62.926 62.100 -0.128 0.000 1.142 62 T CB -0.209 68.600 68.868 -0.099 0.000 0.866 62 T HN 0.147 nan 8.240 nan 0.000 0.444 63 L N 0.736 121.897 121.223 -0.103 0.000 2.012 63 L HA -0.130 4.208 4.340 -0.004 0.000 0.210 63 L C 2.804 179.605 176.870 -0.115 0.000 1.073 63 L CA 1.658 56.443 54.840 -0.091 0.000 0.748 63 L CB -0.514 41.508 42.059 -0.062 0.000 0.891 63 L HN 0.352 nan 8.230 nan 0.000 0.431 64 E N -0.481 119.650 120.200 -0.116 0.000 2.153 64 E HA -0.197 4.151 4.350 -0.004 0.000 0.194 64 E C 1.902 178.382 176.600 -0.199 0.000 0.988 64 E CA 1.673 57.999 56.400 -0.124 0.000 0.811 64 E CB 0.118 29.761 29.700 -0.096 0.000 0.746 64 E HN 0.409 nan 8.360 nan 0.000 0.466 65 T N 0.965 115.349 114.554 -0.282 0.000 2.812 65 T HA -0.031 4.317 4.350 -0.004 0.000 0.264 65 T C 1.874 176.138 174.700 -0.727 0.000 1.042 65 T CA 0.961 62.741 62.100 -0.533 0.000 1.140 65 T CB -0.111 68.414 68.868 -0.572 0.000 0.870 65 T HN 0.173 nan 8.240 nan 0.000 0.445 66 I N 1.138 121.449 120.570 -0.432 0.000 2.208 66 I HA -0.195 3.973 4.170 -0.004 0.000 0.245 66 I C 2.605 178.635 176.117 -0.145 0.000 1.097 66 I CA 1.437 62.589 61.300 -0.248 0.000 1.363 66 I CB -0.356 37.578 38.000 -0.109 0.000 1.051 66 I HN 0.358 nan 8.210 nan 0.000 0.413 67 E N 0.774 120.889 120.200 -0.142 0.000 2.031 67 E HA -0.224 4.123 4.350 -0.004 0.000 0.193 67 E C 2.334 178.893 176.600 -0.069 0.000 0.994 67 E CA 1.220 57.568 56.400 -0.088 0.000 0.800 67 E CB -0.197 29.455 29.700 -0.080 0.000 0.752 67 E HN 0.447 nan 8.360 nan 0.000 0.447 68 L N 0.248 121.402 121.223 -0.115 0.000 2.043 68 L HA -0.218 4.120 4.340 -0.004 0.000 0.212 68 L C 2.465 179.399 176.870 0.105 0.000 1.075 68 L CA 0.981 55.793 54.840 -0.046 0.000 0.752 68 L CB -0.448 41.552 42.059 -0.100 0.000 0.891 68 L HN 0.126 nan 8.230 nan 0.000 0.432 69 F N 0.306 120.224 119.950 -0.054 0.000 2.134 69 F HA -0.081 4.444 4.527 -0.004 0.000 0.299 69 F C 2.532 178.289 175.800 -0.072 0.000 1.097 69 F CA 0.917 58.879 58.000 -0.064 0.000 1.264 69 F CB -1.755 37.200 39.000 -0.076 0.000 1.001 69 F HN 0.026 nan 8.300 nan 0.000 0.479 70 G N -0.500 108.371 108.800 0.119 0.000 2.446 70 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.217 70 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.217 70 G C 1.570 176.465 174.900 -0.008 0.000 1.168 70 G CA 0.725 45.836 45.100 0.018 0.000 0.771 70 G HN 0.357 nan 8.290 nan 0.000 0.551 71 Q N 0.141 119.938 119.800 -0.005 0.000 2.124 71 Q HA 0.012 4.350 4.340 -0.004 0.000 0.202 71 Q C 2.921 178.918 176.000 -0.006 0.000 0.977 71 Q CA 1.266 57.060 55.803 -0.015 0.000 0.850 71 Q CB -0.242 28.490 28.738 -0.011 0.000 0.901 71 Q HN 0.501 nan 8.270 nan 0.000 0.429 72 A N 1.147 123.977 122.820 0.017 0.000 2.014 72 A HA -0.063 4.255 4.320 -0.004 0.000 0.218 72 A C 1.901 179.470 177.584 -0.024 0.000 1.163 72 A CA 0.791 52.831 52.037 0.005 0.000 0.652 72 A CB -0.492 18.525 19.000 0.029 0.000 0.808 72 A HN 0.526 nan 8.150 nan 0.000 0.449 73 I N -3.223 117.327 120.570 -0.032 0.000 3.875 73 I HA 0.356 4.524 4.170 -0.004 0.000 0.329 73 I C -0.140 175.946 176.117 -0.053 0.000 1.295 73 I CA -0.394 60.871 61.300 -0.059 0.000 1.129 73 I CB -0.088 37.861 38.000 -0.084 0.000 1.008 73 I HN -0.028 nan 8.210 nan 0.000 0.413 74 I N 3.477 124.022 120.570 -0.043 0.000 2.598 74 I HA 0.204 4.372 4.170 -0.004 0.000 0.284 74 I C 1.456 177.552 176.117 -0.036 0.000 1.140 74 I CA 1.157 62.432 61.300 -0.042 0.000 1.420 74 I CB 0.524 38.499 38.000 -0.040 0.000 1.387 74 I HN 0.558 nan 8.210 nan 0.000 0.553 75 G N 5.269 114.049 108.800 -0.035 0.000 2.213 75 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.236 75 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.236 75 G C 0.192 175.076 174.900 -0.027 0.000 0.991 75 G CA -0.519 44.564 45.100 -0.027 0.000 0.629 75 G HN 0.451 nan 8.290 nan 0.000 0.517 76 L N 0.749 121.951 121.223 -0.036 0.000 2.439 76 L HA 0.404 4.741 4.340 -0.004 0.000 0.261 76 L C 0.628 177.479 176.870 -0.032 0.000 1.153 76 L CA -0.906 53.912 54.840 -0.037 0.000 0.808 76 L CB 0.620 42.646 42.059 -0.055 0.000 1.126 76 L HN 0.170 nan 8.230 nan 0.000 0.460 77 N N 1.998 120.690 118.700 -0.014 0.000 2.422 77 N HA 0.152 4.889 4.740 -0.004 0.000 0.264 77 N C -1.951 173.551 175.510 -0.014 0.000 1.063 77 N CA -1.790 51.269 53.050 0.016 0.000 0.959 77 N CB 1.718 40.242 38.487 0.061 0.000 1.087 77 N HN 0.228 nan 8.380 nan 0.000 0.483 78 P HA -0.117 nan 4.420 nan 0.000 0.217 78 P C 0.872 178.019 177.300 -0.255 0.000 1.148 78 P CA 1.261 64.242 63.100 -0.199 0.000 0.834 78 P CB 0.026 31.560 31.700 -0.276 0.000 0.783 79 F N -1.294 118.580 119.950 -0.126 0.000 2.293 79 F HA -0.079 4.446 4.527 -0.004 0.000 0.300 79 F C 1.410 177.145 175.800 -0.108 0.000 1.086 79 F CA 0.925 58.848 58.000 -0.129 0.000 1.375 79 F CB -0.926 38.021 39.000 -0.089 0.000 1.045 79 F HN -0.121 nan 8.300 nan 0.000 0.516 80 N N 1.310 120.053 118.700 0.072 0.000 3.254 80 N HA -0.036 4.702 4.740 -0.004 0.000 0.308 80 N C 1.319 176.806 175.510 -0.038 0.000 1.281 80 N CA 0.088 53.153 53.050 0.024 0.000 1.212 80 N CB -0.492 38.000 38.487 0.009 0.000 1.478 80 N HN 0.152 nan 8.380 nan 0.000 0.548 81 I N 0.742 121.283 120.570 -0.048 0.000 2.454 81 I HA -0.177 3.991 4.170 -0.004 0.000 0.254 81 I C 1.784 177.841 176.117 -0.100 0.000 1.156 81 I CA 1.365 62.615 61.300 -0.083 0.000 1.433 81 I CB 0.083 38.072 38.000 -0.019 0.000 1.082 81 I HN 0.322 nan 8.210 nan 0.000 0.432 82 E N 0.568 120.744 120.200 -0.040 0.000 2.038 82 E HA -0.310 4.038 4.350 -0.004 0.000 0.195 82 E C 2.163 178.731 176.600 -0.054 0.000 1.000 82 E CA 1.546 57.923 56.400 -0.038 0.000 0.803 82 E CB -0.376 29.355 29.700 0.052 0.000 0.750 82 E HN 0.547 nan 8.360 nan 0.000 0.448 83 K N 0.655 121.027 120.400 -0.047 0.000 2.155 83 K HA -0.032 4.286 4.320 -0.004 0.000 0.203 83 K C 2.246 178.786 176.600 -0.100 0.000 1.052 83 K CA 0.381 56.634 56.287 -0.056 0.000 0.948 83 K CB 0.012 32.486 32.500 -0.042 0.000 0.728 83 K HN 0.026 nan 8.250 nan 0.000 0.448 84 I N 0.521 121.007 120.570 -0.141 0.000 2.226 84 I HA -0.279 3.889 4.170 -0.004 0.000 0.245 84 I C 2.248 178.180 176.117 -0.308 0.000 1.100 84 I CA 1.067 62.231 61.300 -0.227 0.000 1.374 84 I CB -0.312 37.530 38.000 -0.263 0.000 1.057 84 I HN 0.302 nan 8.210 nan 0.000 0.413 85 H N 0.147 119.065 119.070 -0.252 0.000 2.462 85 H HA -0.135 4.418 4.556 -0.004 0.000 0.292 85 H C 2.056 177.261 175.328 -0.206 0.000 1.049 85 H CA 1.291 57.181 56.048 -0.263 0.000 1.334 85 H CB 0.087 29.654 29.762 -0.325 0.000 1.404 85 H HN 0.457 nan 8.280 nan 0.000 0.544 86 E N 0.697 120.866 120.200 -0.051 0.000 2.072 86 E HA -0.108 4.240 4.350 -0.004 0.000 0.191 86 E C 2.213 178.765 176.600 -0.080 0.000 0.985 86 E CA 0.958 57.330 56.400 -0.046 0.000 0.801 86 E CB 0.227 29.907 29.700 -0.034 0.000 0.750 86 E HN 0.092 nan 8.360 nan 0.000 0.452 87 V N 1.178 121.017 119.914 -0.124 0.000 2.427 87 V HA -0.265 3.852 4.120 -0.004 0.000 0.248 87 V C 2.412 178.377 176.094 -0.214 0.000 1.051 87 V CA 1.735 63.954 62.300 -0.136 0.000 1.048 87 V CB -0.381 31.358 31.823 -0.141 0.000 0.666 87 V HN 0.385 nan 8.190 nan 0.000 0.456 88 M N -0.536 118.823 119.600 -0.401 0.000 2.156 88 M HA -0.126 4.352 4.480 -0.004 0.000 0.264 88 M C 1.940 178.060 176.300 -0.300 0.000 1.067 88 M CA 1.582 56.422 55.300 -0.767 0.000 1.131 88 M CB -0.651 31.253 32.600 -1.160 0.000 1.368 88 M HN 0.290 nan 8.290 nan 0.000 0.416 89 D N 0.564 120.882 120.400 -0.137 0.000 2.178 89 D HA -0.142 4.496 4.640 -0.004 0.000 0.201 89 D C 1.822 178.140 176.300 0.029 0.000 0.980 89 D CA 1.169 55.168 54.000 -0.003 0.000 0.842 89 D CB -0.233 40.579 40.800 0.020 0.000 0.948 89 D HN 0.331 nan 8.370 nan 0.000 0.472 90 K N 0.205 120.607 120.400 0.002 0.000 2.155 90 K HA 0.016 4.334 4.320 -0.004 0.000 0.203 90 K C 2.042 178.679 176.600 0.063 0.000 1.052 90 K CA 0.434 56.738 56.287 0.028 0.000 0.948 90 K CB 0.104 32.609 32.500 0.008 0.000 0.728 90 K HN 0.068 nan 8.250 nan 0.000 0.448 91 I N -0.261 120.367 120.570 0.096 0.000 2.277 91 I HA -0.101 4.067 4.170 -0.004 0.000 0.243 91 I C 0.955 177.194 176.117 0.204 0.000 1.094 91 I CA 0.388 61.796 61.300 0.179 0.000 1.393 91 I CB 0.289 38.489 38.000 0.334 0.000 1.078 91 I HN 0.009 nan 8.210 nan 0.000 0.417 92 S N -0.402 115.459 115.700 0.267 0.000 2.532 92 S HA 0.593 5.061 4.470 -0.004 0.000 0.299 92 S C 0.551 175.265 174.600 0.190 0.000 1.105 92 S CA -0.346 57.988 58.200 0.223 0.000 1.018 92 S CB 1.817 65.179 63.200 0.270 0.000 1.021 92 S HN 0.207 nan 8.310 nan 0.000 0.483 93 A N 3.776 126.699 122.820 0.171 0.000 2.015 93 A HA 0.308 4.625 4.320 -0.004 0.000 0.219 93 A C 0.320 178.083 177.584 0.298 0.000 1.163 93 A CA 0.835 52.985 52.037 0.188 0.000 0.646 93 A CB -0.222 18.871 19.000 0.154 0.000 0.806 93 A HN 1.012 nan 8.150 nan 0.000 0.448 94 F N -2.162 117.851 119.950 0.106 0.000 2.651 94 F HA 0.520 5.045 4.527 -0.004 0.000 0.329 94 F C -0.602 175.264 175.800 0.109 0.000 1.186 94 F CA -0.306 57.762 58.000 0.113 0.000 1.046 94 F CB 1.261 40.323 39.000 0.103 0.000 1.296 94 F HN 0.199 nan 8.300 nan 0.000 0.497 95 A N 7.287 129.772 122.820 -0.560 0.000 2.883 95 A HA 0.334 4.652 4.320 -0.004 0.000 0.238 95 A C -2.492 174.900 177.584 -0.320 0.000 1.307 95 A CA -0.458 51.320 52.037 -0.433 0.000 1.267 95 A CB -0.421 18.499 19.000 -0.132 0.000 1.294 95 A HN 0.408 nan 8.150 nan 0.000 0.834 96 P HA -0.258 nan 4.420 nan 0.000 0.217 96 P C 1.617 178.841 177.300 -0.127 0.000 1.151 96 P CA 2.208 65.166 63.100 -0.237 0.000 0.849 96 P CB 0.197 31.733 31.700 -0.273 0.000 0.787 97 A N 0.554 123.280 122.820 -0.157 0.000 1.873 97 A HA -0.030 4.288 4.320 -0.004 0.000 0.215 97 A C 2.564 180.122 177.584 -0.043 0.000 1.186 97 A CA 2.280 54.260 52.037 -0.095 0.000 0.616 97 A CB -1.546 17.390 19.000 -0.108 0.000 0.823 97 A HN 0.244 nan 8.150 nan 0.000 0.442 98 A N -0.109 122.686 122.820 -0.043 0.000 1.877 98 A HA -0.150 4.168 4.320 -0.004 0.000 0.216 98 A C 2.113 179.816 177.584 0.198 0.000 1.186 98 A CA 1.785 53.827 52.037 0.008 0.000 0.620 98 A CB -0.450 18.464 19.000 -0.144 0.000 0.822 98 A HN 0.541 nan 8.150 nan 0.000 0.443 99 K N -0.244 120.314 120.400 0.264 0.000 2.057 99 K HA -0.061 4.257 4.320 -0.004 0.000 0.207 99 K C 2.242 178.888 176.600 0.077 0.000 1.049 99 K CA 1.143 57.543 56.287 0.188 0.000 0.931 99 K CB -0.333 32.241 32.500 0.123 0.000 0.714 99 K HN 0.432 nan 8.250 nan 0.000 0.440 100 A N 1.526 124.387 122.820 0.069 0.000 1.969 100 A HA -0.074 4.244 4.320 -0.004 0.000 0.218 100 A C 2.343 179.951 177.584 0.040 0.000 1.169 100 A CA 1.643 53.713 52.037 0.055 0.000 0.635 100 A CB -0.541 18.471 19.000 0.019 0.000 0.810 100 A HN 0.330 nan 8.150 nan 0.000 0.445 101 A N 0.250 123.092 122.820 0.037 0.000 1.877 101 A HA -0.063 4.255 4.320 -0.004 0.000 0.216 101 A C 2.015 179.618 177.584 0.031 0.000 1.186 101 A CA 1.603 53.659 52.037 0.030 0.000 0.620 101 A CB -0.466 18.548 19.000 0.024 0.000 0.822 101 A HN 0.395 nan 8.150 nan 0.000 0.443 102 I N 0.465 121.056 120.570 0.034 0.000 2.179 102 I HA -0.207 3.961 4.170 -0.004 0.000 0.242 102 I C 2.317 178.409 176.117 -0.042 0.000 1.088 102 I CA 1.789 63.082 61.300 -0.012 0.000 1.357 102 I CB -1.391 36.589 38.000 -0.034 0.000 1.051 102 I HN 0.504 nan 8.210 nan 0.000 0.409 103 D N 1.406 121.784 120.400 -0.036 0.000 2.103 103 D HA -0.223 4.414 4.640 -0.004 0.000 0.190 103 D C 2.322 178.741 176.300 0.197 0.000 0.997 103 D CA 1.662 55.703 54.000 0.069 0.000 0.833 103 D CB 0.016 40.913 40.800 0.162 0.000 0.961 103 D HN 0.290 nan 8.370 nan 0.000 0.447 104 I N 1.146 121.789 120.570 0.122 0.000 2.208 104 I HA -0.285 3.883 4.170 -0.004 0.000 0.245 104 I C 2.711 178.889 176.117 0.102 0.000 1.097 104 I CA 1.237 62.602 61.300 0.109 0.000 1.363 104 I CB -0.249 37.783 38.000 0.053 0.000 1.051 104 I HN 0.056 nan 8.210 nan 0.000 0.413 105 A N -0.522 122.327 122.820 0.049 0.000 1.930 105 A HA -0.207 4.111 4.320 -0.004 0.000 0.217 105 A C 2.410 179.966 177.584 -0.048 0.000 1.175 105 A CA 1.528 53.562 52.037 -0.004 0.000 0.627 105 A CB -1.102 17.876 19.000 -0.038 0.000 0.815 105 A HN 0.535 nan 8.150 nan 0.000 0.443 106 C N -2.182 117.088 119.300 -0.050 0.000 2.440 106 C HA -0.075 4.383 4.460 -0.004 0.000 0.278 106 C C 2.411 177.258 174.990 -0.237 0.000 1.295 106 C CA 0.818 59.738 59.018 -0.163 0.000 1.738 106 C CB -1.567 26.059 27.740 -0.191 0.000 1.987 106 C HN 0.712 nan 8.230 nan 0.000 0.492 107 Y N 0.517 120.739 120.300 -0.130 0.000 2.439 107 Y HA -0.094 4.454 4.550 -0.003 0.000 0.292 107 Y C 2.162 177.971 175.900 -0.151 0.000 1.130 107 Y CA 1.712 59.732 58.100 -0.134 0.000 1.254 107 Y CB -0.369 38.053 38.460 -0.063 0.000 1.000 107 Y HN 0.334 nan 8.280 nan 0.000 0.554 108 D N -0.111 120.291 120.400 0.002 0.000 2.103 108 D HA -0.129 4.508 4.640 -0.004 0.000 0.199 108 D C 2.021 178.263 176.300 -0.097 0.000 0.978 108 D CA 1.131 55.112 54.000 -0.032 0.000 0.829 108 D CB -0.179 40.625 40.800 0.006 0.000 0.981 108 D HN 0.247 nan 8.370 nan 0.000 0.464 109 L N -0.251 120.880 121.223 -0.153 0.000 2.083 109 L HA -0.149 4.188 4.340 -0.004 0.000 0.209 109 L C 2.677 179.381 176.870 -0.277 0.000 1.083 109 L CA 0.761 55.487 54.840 -0.189 0.000 0.752 109 L CB -0.355 41.579 42.059 -0.209 0.000 0.899 109 L HN 0.160 nan 8.230 nan 0.000 0.433 110 M N -0.557 118.769 119.600 -0.458 0.000 2.059 110 M HA -0.150 4.328 4.480 -0.004 0.000 0.259 110 M C 2.343 178.520 176.300 -0.205 0.000 1.072 110 M CA 2.087 56.965 55.300 -0.702 0.000 1.117 110 M CB -0.947 31.145 32.600 -0.847 0.000 1.320 110 M HN 0.349 nan 8.290 nan 0.000 0.408 111 G N -0.521 108.201 108.800 -0.130 0.000 2.485 111 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.221 111 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.221 111 G C 1.393 176.277 174.900 -0.027 0.000 1.115 111 G CA 0.781 45.849 45.100 -0.054 0.000 0.751 111 G HN 0.530 nan 8.290 nan 0.000 0.567 112 Q N -0.662 119.115 119.800 -0.037 0.000 2.123 112 Q HA 0.054 4.392 4.340 -0.004 0.000 0.196 112 Q C 2.475 178.488 176.000 0.022 0.000 0.958 112 Q CA 1.017 56.815 55.803 -0.009 0.000 0.841 112 Q CB -0.056 28.671 28.738 -0.019 0.000 0.915 112 Q HN 0.299 nan 8.270 nan 0.000 0.455 113 K N 1.235 121.661 120.400 0.043 0.000 2.147 113 K HA -0.068 4.250 4.320 -0.004 0.000 0.205 113 K C 1.487 178.167 176.600 0.133 0.000 1.049 113 K CA 1.417 57.775 56.287 0.117 0.000 0.936 113 K CB -0.215 32.438 32.500 0.255 0.000 0.722 113 K HN 0.164 nan 8.250 nan 0.000 0.446 114 A N 0.082 122.996 122.820 0.156 0.000 2.251 114 A HA 0.061 4.379 4.320 -0.004 0.000 0.209 114 A C -0.225 177.389 177.584 0.050 0.000 1.187 114 A CA 0.361 52.467 52.037 0.115 0.000 0.823 114 A CB -0.295 18.800 19.000 0.158 0.000 0.846 114 A HN 0.460 nan 8.150 nan 0.000 0.486 115 Q N -1.299 118.522 119.800 0.036 0.000 2.452 115 Q HA -0.181 4.157 4.340 -0.004 0.000 0.318 115 Q C -1.218 174.781 176.000 -0.001 0.000 1.386 115 Q CA 0.708 56.520 55.803 0.015 0.000 0.872 115 Q CB -1.817 26.930 28.738 0.015 0.000 1.151 115 Q HN 0.644 nan 8.270 nan 0.000 0.417 116 L N 0.001 121.214 121.223 -0.017 0.000 2.445 116 L HA 0.576 4.914 4.340 -0.004 0.000 0.262 116 L C -2.282 174.528 176.870 -0.100 0.000 0.974 116 L CA -2.334 52.472 54.840 -0.057 0.000 0.822 116 L CB 2.093 44.123 42.059 -0.049 0.000 1.339 116 L HN -0.127 nan 8.230 nan 0.000 0.409 117 P HA 0.025 nan 4.420 nan 0.000 0.276 117 P C 0.821 177.948 177.300 -0.288 0.000 1.264 117 P CA -0.323 62.662 63.100 -0.191 0.000 0.769 117 P CB 1.318 32.886 31.700 -0.222 0.000 0.840 118 L N 5.762 126.829 121.223 -0.261 0.000 2.195 118 L HA -0.287 4.050 4.340 -0.004 0.000 0.225 118 L C 2.253 179.117 176.870 -0.010 0.000 1.096 118 L CA 2.372 57.078 54.840 -0.223 0.000 0.814 118 L CB -1.882 39.882 42.059 -0.491 0.000 0.901 118 L HN 0.477 nan 8.230 nan 0.000 0.446 119 Y N -1.864 118.595 120.300 0.264 0.000 2.483 119 Y HA -0.124 4.424 4.550 -0.003 0.000 0.291 119 Y C 2.120 178.117 175.900 0.161 0.000 1.143 119 Y CA 1.199 59.464 58.100 0.275 0.000 1.289 119 Y CB -1.020 37.634 38.460 0.323 0.000 0.983 119 Y HN 0.335 nan 8.280 nan 0.000 0.556 120 Q N 0.739 120.413 119.800 -0.210 0.000 2.187 120 Q HA 0.078 4.415 4.340 -0.004 0.000 0.199 120 Q C 2.126 178.148 176.000 0.036 0.000 0.957 120 Q CA 1.016 56.771 55.803 -0.079 0.000 0.857 120 Q CB -0.076 28.534 28.738 -0.214 0.000 0.929 120 Q HN 0.623 nan 8.270 nan 0.000 0.453 121 L N 0.026 121.271 121.223 0.037 0.000 2.492 121 L HA 0.018 4.355 4.340 -0.004 0.000 0.223 121 L C 1.547 178.498 176.870 0.135 0.000 1.132 121 L CA 0.359 55.254 54.840 0.092 0.000 0.850 121 L CB 0.006 42.126 42.059 0.102 0.000 0.966 121 L HN 0.074 nan 8.230 nan 0.000 0.454 122 L N -0.802 120.509 121.223 0.147 0.000 2.818 122 L HA 0.353 4.690 4.340 -0.004 0.000 0.243 122 L C 1.193 178.142 176.870 0.133 0.000 1.185 122 L CA 0.437 55.363 54.840 0.143 0.000 0.988 122 L CB 0.312 42.451 42.059 0.133 0.000 1.292 122 L HN 0.358 nan 8.230 nan 0.000 0.519 123 G N -1.074 107.812 108.800 0.144 0.000 2.480 123 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.193 123 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.193 123 G C 0.914 175.931 174.900 0.195 0.000 1.004 123 G CA -0.217 44.968 45.100 0.142 0.000 0.696 123 G HN 0.355 nan 8.290 nan 0.000 0.478 124 G N -0.178 108.774 108.800 0.252 0.000 2.416 124 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.301 124 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.301 124 G C 0.760 175.824 174.900 0.274 0.000 0.985 124 G CA 1.400 46.688 45.100 0.313 0.000 0.934 124 G HN 1.439 nan 8.290 nan 0.000 0.513 125 Y N 0.046 120.410 120.300 0.107 0.000 2.314 125 Y HA 0.272 4.820 4.550 -0.004 0.000 0.293 125 Y C 1.181 177.091 175.900 0.017 0.000 1.129 125 Y CA 1.416 59.548 58.100 0.053 0.000 1.201 125 Y CB 0.534 39.014 38.460 0.034 0.000 0.999 125 Y HN 0.367 nan 8.280 nan 0.000 0.541 126 D N -1.943 118.460 120.400 0.006 0.000 2.639 126 D HA 0.122 4.760 4.640 -0.004 0.000 0.271 126 D C -0.965 175.096 176.300 -0.398 0.000 1.254 126 D CA -0.291 53.607 54.000 -0.170 0.000 0.810 126 D CB 0.807 41.533 40.800 -0.124 0.000 1.351 126 D HN 0.145 nan 8.370 nan 0.000 0.427 127 N N -0.087 118.322 118.700 -0.484 0.000 2.238 127 N HA 0.124 4.862 4.740 -0.004 0.000 0.235 127 N C -0.215 174.985 175.510 -0.517 0.000 1.209 127 N CA -0.173 52.345 53.050 -0.887 0.000 0.879 127 N CB 0.436 38.629 38.487 -0.490 0.000 1.136 127 N HN 0.520 nan 8.380 nan 0.000 0.517 128 Q N -1.786 117.814 119.800 -0.332 0.000 2.814 128 Q HA 0.719 5.057 4.340 -0.004 0.000 0.322 128 Q C -1.716 174.201 176.000 -0.138 0.000 0.888 128 Q CA -1.212 54.469 55.803 -0.203 0.000 0.768 128 Q CB 2.025 30.682 28.738 -0.134 0.000 1.443 128 Q HN -0.036 nan 8.270 nan 0.000 0.497 129 V N 0.015 119.879 119.914 -0.082 0.000 3.023 129 V HA 0.578 4.696 4.120 -0.004 0.000 0.294 129 V C -2.016 174.077 176.094 -0.001 0.000 1.324 129 V CA -0.635 61.643 62.300 -0.036 0.000 0.979 129 V CB 2.100 33.903 31.823 -0.033 0.000 1.093 129 V HN 0.824 nan 8.190 nan 0.000 0.434 130 I N 4.857 125.440 120.570 0.023 0.000 2.354 130 I HA 0.589 4.756 4.170 -0.004 0.000 0.292 130 I C 0.146 176.320 176.117 0.095 0.000 0.989 130 I CA -0.325 61.006 61.300 0.051 0.000 1.188 130 I CB 1.887 39.910 38.000 0.038 0.000 1.342 130 I HN 0.807 nan 8.210 nan 0.000 0.457 131 T N 3.221 117.874 114.554 0.166 0.000 2.924 131 T HA 0.407 4.755 4.350 -0.004 0.000 0.291 131 T C -0.615 174.270 174.700 0.309 0.000 1.045 131 T CA -0.692 61.530 62.100 0.204 0.000 1.015 131 T CB 1.486 70.475 68.868 0.201 0.000 1.103 131 T HN 0.699 nan 8.240 nan 0.000 0.496 132 D N 1.726 122.248 120.400 0.203 0.000 2.478 132 D HA 0.484 5.122 4.640 -0.004 0.000 0.269 132 D C -0.328 175.987 176.300 0.025 0.000 1.232 132 D CA -0.599 53.492 54.000 0.150 0.000 1.059 132 D CB 0.520 41.362 40.800 0.070 0.000 1.104 132 D HN 0.598 nan 8.370 nan 0.000 0.566 133 I N -1.125 119.300 120.570 -0.241 0.000 2.569 133 I HA 0.293 4.461 4.170 -0.004 0.000 0.290 133 I C -1.084 174.928 176.117 -0.176 0.000 1.088 133 I CA -0.513 60.579 61.300 -0.346 0.000 1.047 133 I CB 1.942 39.324 38.000 -1.030 0.000 1.237 133 I HN 0.352 nan 8.210 nan 0.000 0.421 134 T N 7.608 122.120 114.554 -0.070 0.000 2.889 134 T HA 0.475 4.822 4.350 -0.004 0.000 0.291 134 T C -0.230 174.526 174.700 0.092 0.000 0.995 134 T CA -0.354 61.766 62.100 0.034 0.000 1.092 134 T CB 0.865 69.811 68.868 0.130 0.000 0.954 134 T HN 0.331 nan 8.240 nan 0.000 0.506 135 L N 2.829 124.116 121.223 0.106 0.000 2.280 135 L HA 0.502 4.839 4.340 -0.004 0.000 0.287 135 L C 1.194 178.144 176.870 0.132 0.000 1.023 135 L CA -0.981 53.925 54.840 0.110 0.000 0.819 135 L CB 0.958 43.038 42.059 0.035 0.000 1.212 135 L HN 0.766 nan 8.230 nan 0.000 0.420 136 G N 3.469 112.393 108.800 0.208 0.000 2.664 136 G HA2 0.318 4.276 3.960 -0.004 0.000 0.242 136 G HA3 0.318 4.276 3.960 -0.004 0.000 0.242 136 G C 0.133 174.965 174.900 -0.112 0.000 1.225 136 G CA -0.623 44.416 45.100 -0.101 0.000 0.849 136 G HN 0.510 nan 8.290 nan 0.000 0.581 137 I N 1.133 121.583 120.570 -0.200 0.000 2.683 137 I HA 0.127 4.295 4.170 -0.004 0.000 0.286 137 I C 0.299 176.369 176.117 -0.078 0.000 1.175 137 I CA 0.675 61.900 61.300 -0.125 0.000 1.429 137 I CB 0.475 38.386 38.000 -0.147 0.000 1.371 137 I HN 0.394 nan 8.210 nan 0.000 0.569 138 D N 3.988 124.360 120.400 -0.046 0.000 2.738 138 D HA 0.140 4.778 4.640 -0.004 0.000 0.308 138 D C -1.001 175.287 176.300 -0.020 0.000 1.311 138 D CA -0.526 53.458 54.000 -0.027 0.000 0.799 138 D CB 1.514 42.306 40.800 -0.013 0.000 1.332 138 D HN 0.261 nan 8.370 nan 0.000 0.441 139 E N 0.922 121.113 120.200 -0.014 0.000 2.442 139 E HA 0.114 4.462 4.350 -0.004 0.000 0.262 139 E C -1.638 174.954 176.600 -0.013 0.000 1.004 139 E CA -1.028 55.364 56.400 -0.012 0.000 0.928 139 E CB 0.449 30.144 29.700 -0.008 0.000 0.937 139 E HN 0.172 nan 8.360 nan 0.000 0.446 140 P HA -0.250 nan 4.420 nan 0.000 0.216 140 P C 1.070 178.361 177.300 -0.016 0.000 1.167 140 P CA 1.734 64.822 63.100 -0.019 0.000 0.914 140 P CB 0.061 31.747 31.700 -0.023 0.000 0.793 141 N N -0.499 118.193 118.700 -0.012 0.000 2.149 141 N HA -0.119 4.619 4.740 -0.004 0.000 0.188 141 N C 1.601 177.108 175.510 -0.006 0.000 1.019 141 N CA 1.458 54.503 53.050 -0.009 0.000 0.857 141 N CB -1.479 37.004 38.487 -0.006 0.000 0.997 141 N HN 0.079 nan 8.380 nan 0.000 0.426 142 V N 1.906 121.817 119.914 -0.005 0.000 2.261 142 V HA -0.187 3.931 4.120 -0.004 0.000 0.246 142 V C 2.756 178.850 176.094 -0.000 0.000 1.047 142 V CA 1.717 64.016 62.300 -0.001 0.000 1.015 142 V CB -0.548 31.274 31.823 -0.000 0.000 0.642 142 V HN 0.207 nan 8.190 nan 0.000 0.446 143 M N -0.108 119.490 119.600 -0.004 0.000 2.108 143 M HA -0.170 4.308 4.480 -0.004 0.000 0.261 143 M C 2.426 178.723 176.300 -0.005 0.000 1.066 143 M CA 2.140 57.438 55.300 -0.003 0.000 1.107 143 M CB -0.672 31.923 32.600 -0.009 0.000 1.356 143 M HN 0.415 nan 8.290 nan 0.000 0.406 144 A N 0.033 122.847 122.820 -0.010 0.000 1.892 144 A HA -0.281 4.037 4.320 -0.004 0.000 0.218 144 A C 1.982 179.563 177.584 -0.006 0.000 1.188 144 A CA 2.228 54.258 52.037 -0.012 0.000 0.631 144 A CB -0.863 18.128 19.000 -0.015 0.000 0.822 144 A HN 0.498 nan 8.150 nan 0.000 0.447 145 Q N 0.140 119.938 119.800 -0.002 0.000 2.002 145 Q HA -0.188 4.150 4.340 -0.004 0.000 0.204 145 Q C 1.970 177.972 176.000 0.004 0.000 0.988 145 Q CA 2.487 58.291 55.803 0.001 0.000 0.843 145 Q CB -0.339 28.400 28.738 0.003 0.000 0.908 145 Q HN 0.660 nan 8.270 nan 0.000 0.420 146 K N -0.241 120.163 120.400 0.006 0.000 2.152 146 K HA -0.110 4.208 4.320 -0.004 0.000 0.206 146 K C 2.058 178.661 176.600 0.005 0.000 1.048 146 K CA 0.928 57.220 56.287 0.008 0.000 0.933 146 K CB -0.319 32.188 32.500 0.012 0.000 0.721 146 K HN 0.331 nan 8.250 nan 0.000 0.447 147 A N 1.270 124.091 122.820 0.002 0.000 1.892 147 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 147 A C 2.398 179.990 177.584 0.013 0.000 1.188 147 A CA 1.788 53.826 52.037 0.001 0.000 0.631 147 A CB -0.766 18.232 19.000 -0.004 0.000 0.822 147 A HN 0.091 nan 8.150 nan 0.000 0.447 148 V N 0.262 120.183 119.914 0.011 0.000 2.427 148 V HA -0.258 3.860 4.120 -0.004 0.000 0.248 148 V C 2.336 178.446 176.094 0.027 0.000 1.051 148 V CA 2.171 64.481 62.300 0.017 0.000 1.048 148 V CB -0.984 30.845 31.823 0.009 0.000 0.666 148 V HN 0.676 nan 8.190 nan 0.000 0.456 149 E N 0.099 120.313 120.200 0.023 0.000 2.110 149 E HA -0.199 4.149 4.350 -0.004 0.000 0.193 149 E C 2.200 178.832 176.600 0.052 0.000 0.988 149 E CA 0.927 57.344 56.400 0.028 0.000 0.804 149 E CB -0.177 29.534 29.700 0.019 0.000 0.745 149 E HN 0.455 nan 8.360 nan 0.000 0.458 150 K N 0.743 121.178 120.400 0.058 0.000 2.103 150 K HA -0.042 4.276 4.320 -0.004 0.000 0.204 150 K C 2.256 179.002 176.600 0.243 0.000 1.052 150 K CA 0.553 56.914 56.287 0.123 0.000 0.945 150 K CB -0.532 31.951 32.500 -0.028 0.000 0.722 150 K HN 0.057 nan 8.250 nan 0.000 0.443 151 V N 1.859 121.855 119.914 0.136 0.000 2.295 151 V HA -0.231 3.887 4.120 -0.004 0.000 0.246 151 V C 2.557 178.697 176.094 0.076 0.000 1.049 151 V CA 1.796 64.169 62.300 0.122 0.000 1.024 151 V CB -0.427 31.436 31.823 0.067 0.000 0.648 151 V HN 0.351 nan 8.190 nan 0.000 0.447 152 K N -0.042 120.388 120.400 0.050 0.000 2.160 152 K HA -0.161 4.157 4.320 -0.004 0.000 0.206 152 K C 1.890 178.488 176.600 -0.004 0.000 1.047 152 K CA 1.446 57.744 56.287 0.017 0.000 0.930 152 K CB -0.234 32.274 32.500 0.013 0.000 0.720 152 K HN 0.429 nan 8.250 nan 0.000 0.450 153 L N -0.504 120.731 121.223 0.020 0.000 2.551 153 L HA 0.011 4.349 4.340 -0.004 0.000 0.228 153 L C 1.146 177.889 176.870 -0.212 0.000 1.153 153 L CA 0.758 55.566 54.840 -0.053 0.000 0.851 153 L CB -0.145 41.939 42.059 0.040 0.000 0.959 153 L HN 0.632 nan 8.230 nan 0.000 0.451 154 G N -0.924 107.783 108.800 -0.155 0.000 2.138 154 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.193 154 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.193 154 G C -0.081 174.649 174.900 -0.283 0.000 0.998 154 G CA -0.736 44.228 45.100 -0.227 0.000 0.668 154 G HN 0.109 nan 8.290 nan 0.000 0.516 155 F N 1.467 121.396 119.950 -0.036 0.000 2.424 155 F HA 0.480 5.005 4.527 -0.004 0.000 0.356 155 F C 1.155 176.955 175.800 -0.001 0.000 1.110 155 F CA -0.562 57.427 58.000 -0.019 0.000 1.161 155 F CB 1.329 40.317 39.000 -0.020 0.000 1.115 155 F HN -0.075 nan 8.300 nan 0.000 0.507 156 D N 0.810 121.317 120.400 0.179 0.000 2.301 156 D HA 0.023 4.661 4.640 -0.004 0.000 0.206 156 D C 0.329 176.705 176.300 0.126 0.000 0.979 156 D CA 0.997 55.067 54.000 0.117 0.000 0.874 156 D CB 0.290 41.136 40.800 0.076 0.000 0.968 156 D HN 0.355 nan 8.370 nan 0.000 0.510 157 T N 0.690 115.341 114.554 0.162 0.000 2.824 157 T HA 0.613 4.961 4.350 -0.004 0.000 0.282 157 T C -0.209 174.546 174.700 0.091 0.000 0.993 157 T CA -0.626 61.545 62.100 0.118 0.000 0.967 157 T CB 1.918 70.851 68.868 0.109 0.000 0.960 157 T HN -0.158 nan 8.240 nan 0.000 0.441 158 L N 2.474 123.727 121.223 0.051 0.000 2.362 158 L HA 0.584 4.922 4.340 -0.004 0.000 0.275 158 L C -0.046 176.832 176.870 0.013 0.000 0.998 158 L CA -1.024 53.819 54.840 0.004 0.000 0.820 158 L CB 2.197 44.256 42.059 0.001 0.000 1.270 158 L HN 0.450 nan 8.230 nan 0.000 0.415 159 K N 4.154 124.555 120.400 0.001 0.000 2.264 159 K HA 0.514 4.832 4.320 -0.004 0.000 0.277 159 K C -0.885 175.727 176.600 0.020 0.000 1.067 159 K CA -0.387 55.911 56.287 0.018 0.000 0.900 159 K CB 0.694 33.209 32.500 0.025 0.000 1.124 159 K HN 0.541 nan 8.250 nan 0.000 0.469 160 I N 5.492 126.071 120.570 0.016 0.000 2.297 160 I HA 0.163 4.331 4.170 -0.004 0.000 0.291 160 I C 0.198 176.305 176.117 -0.016 0.000 1.033 160 I CA -0.781 60.523 61.300 0.006 0.000 1.253 160 I CB 0.992 38.998 38.000 0.009 0.000 1.396 160 I HN 0.348 nan 8.210 nan 0.000 0.476 161 K N 6.466 126.847 120.400 -0.031 0.000 2.249 161 K HA 0.536 4.854 4.320 -0.004 0.000 0.280 161 K C -0.251 176.288 176.600 -0.101 0.000 1.033 161 K CA -0.193 56.040 56.287 -0.090 0.000 0.946 161 K CB 1.918 34.332 32.500 -0.143 0.000 1.005 161 K HN 0.531 nan 8.250 nan 0.000 0.469 162 V N -2.532 117.297 119.914 -0.143 0.000 3.181 162 V HA 0.904 5.021 4.120 -0.004 0.000 0.307 162 V C 0.338 176.315 176.094 -0.195 0.000 1.310 162 V CA -0.407 61.829 62.300 -0.107 0.000 1.067 162 V CB 1.726 33.547 31.823 -0.002 0.000 1.081 162 V HN 0.797 nan 8.190 nan 0.000 0.453 163 G N -0.267 108.476 108.800 -0.095 0.000 2.223 163 G HA2 0.037 3.995 3.960 -0.004 0.000 0.200 163 G HA3 0.037 3.995 3.960 -0.004 0.000 0.200 163 G C 0.301 175.188 174.900 -0.022 0.000 1.061 163 G CA 0.773 45.789 45.100 -0.139 0.000 0.790 163 G HN 1.876 nan 8.290 nan 0.000 0.498 164 T N -2.505 112.077 114.554 0.046 0.000 2.990 164 T HA 0.577 4.925 4.350 -0.004 0.000 0.249 164 T C 1.108 175.851 174.700 0.072 0.000 1.039 164 T CA 0.799 62.917 62.100 0.031 0.000 1.036 164 T CB 1.454 70.325 68.868 0.006 0.000 0.994 164 T HN 1.923 nan 8.240 nan 0.000 0.489 165 G N 1.305 110.188 108.800 0.137 0.000 2.169 165 G HA2 0.342 4.300 3.960 -0.004 0.000 0.286 165 G HA3 0.342 4.300 3.960 -0.004 0.000 0.286 165 G C 0.374 175.341 174.900 0.113 0.000 1.742 165 G CA -0.352 44.816 45.100 0.114 0.000 0.904 165 G HN 0.485 nan 8.290 nan 0.000 0.735 166 I N -0.218 120.369 120.570 0.028 0.000 2.236 166 I HA -0.216 3.952 4.170 -0.004 0.000 0.249 166 I C 2.018 178.089 176.117 -0.077 0.000 1.102 166 I CA 2.174 63.395 61.300 -0.132 0.000 1.365 166 I CB -0.255 37.513 38.000 -0.386 0.000 1.051 166 I HN 0.517 nan 8.210 nan 0.000 0.420 167 E N 2.460 122.628 120.200 -0.053 0.000 2.058 167 E HA -0.168 4.180 4.350 -0.004 0.000 0.194 167 E C 2.355 178.940 176.600 -0.024 0.000 0.997 167 E CA 1.840 58.214 56.400 -0.043 0.000 0.801 167 E CB -0.595 29.087 29.700 -0.030 0.000 0.746 167 E HN 0.691 nan 8.360 nan 0.000 0.450 168 A N 1.067 123.886 122.820 -0.001 0.000 1.970 168 A HA -0.128 4.190 4.320 -0.004 0.000 0.216 168 A C 1.537 179.131 177.584 0.018 0.000 1.170 168 A CA 1.326 53.366 52.037 0.005 0.000 0.645 168 A CB -0.254 18.752 19.000 0.011 0.000 0.816 168 A HN 0.082 nan 8.150 nan 0.000 0.447 169 D N 0.336 120.773 120.400 0.062 0.000 2.144 169 D HA -0.104 4.534 4.640 -0.004 0.000 0.200 169 D C 1.857 178.187 176.300 0.050 0.000 0.978 169 D CA 1.046 55.114 54.000 0.114 0.000 0.833 169 D CB -0.288 40.703 40.800 0.319 0.000 0.961 169 D HN 0.512 nan 8.370 nan 0.000 0.470 170 I N 1.437 122.002 120.570 -0.008 0.000 2.179 170 I HA -0.258 3.910 4.170 -0.004 0.000 0.242 170 I C 2.562 178.610 176.117 -0.115 0.000 1.088 170 I CA 1.016 62.269 61.300 -0.078 0.000 1.357 170 I CB -0.252 37.688 38.000 -0.101 0.000 1.051 170 I HN -0.083 nan 8.210 nan 0.000 0.409 171 A N 0.903 123.676 122.820 -0.078 0.000 1.940 171 A HA -0.229 4.089 4.320 -0.004 0.000 0.219 171 A C 2.388 179.924 177.584 -0.079 0.000 1.176 171 A CA 1.603 53.593 52.037 -0.079 0.000 0.631 171 A CB -0.588 18.385 19.000 -0.045 0.000 0.814 171 A HN 0.340 nan 8.150 nan 0.000 0.446 172 R N -0.752 119.717 120.500 -0.053 0.000 2.070 172 R HA -0.091 4.247 4.340 -0.004 0.000 0.233 172 R C 2.097 178.357 176.300 -0.066 0.000 1.137 172 R CA 1.554 57.628 56.100 -0.043 0.000 0.945 172 R CB -0.774 29.516 30.300 -0.018 0.000 0.845 172 R HN 0.387 nan 8.270 nan 0.000 0.430 173 V N 2.727 122.594 119.914 -0.079 0.000 2.287 173 V HA -0.327 3.791 4.120 -0.004 0.000 0.248 173 V C 2.416 178.392 176.094 -0.196 0.000 1.053 173 V CA 2.355 64.593 62.300 -0.103 0.000 1.027 173 V CB -0.671 31.099 31.823 -0.088 0.000 0.646 173 V HN 0.480 nan 8.190 nan 0.000 0.447 174 K N 1.348 121.533 120.400 -0.358 0.000 2.097 174 K HA -0.048 4.269 4.320 -0.004 0.000 0.205 174 K C 2.170 178.683 176.600 -0.144 0.000 1.050 174 K CA 1.576 57.579 56.287 -0.474 0.000 0.938 174 K CB -0.553 31.545 32.500 -0.670 0.000 0.718 174 K HN 0.345 nan 8.250 nan 0.000 0.442 175 A N 2.109 124.865 122.820 -0.106 0.000 1.877 175 A HA -0.079 4.239 4.320 -0.004 0.000 0.216 175 A C 2.224 179.782 177.584 -0.043 0.000 1.186 175 A CA 1.426 53.432 52.037 -0.051 0.000 0.620 175 A CB -0.642 18.332 19.000 -0.042 0.000 0.822 175 A HN 0.317 nan 8.150 nan 0.000 0.443 176 I N -0.971 119.570 120.570 -0.050 0.000 2.226 176 I HA -0.253 3.914 4.170 -0.004 0.000 0.245 176 I C 2.674 178.760 176.117 -0.051 0.000 1.100 176 I CA 1.738 63.015 61.300 -0.039 0.000 1.374 176 I CB -0.316 37.666 38.000 -0.030 0.000 1.057 176 I HN 0.321 nan 8.210 nan 0.000 0.413 177 R N 2.173 122.637 120.500 -0.059 0.000 2.080 177 R HA -0.230 4.108 4.340 -0.004 0.000 0.236 177 R C 2.058 178.252 176.300 -0.177 0.000 1.137 177 R CA 2.262 58.294 56.100 -0.113 0.000 0.943 177 R CB -0.745 29.546 30.300 -0.015 0.000 0.846 177 R HN 0.600 nan 8.270 nan 0.000 0.431 178 E N -0.719 119.430 120.200 -0.085 0.000 2.472 178 E HA -0.056 4.292 4.350 -0.004 0.000 0.200 178 E C 1.363 177.927 176.600 -0.060 0.000 1.046 178 E CA 0.933 57.288 56.400 -0.076 0.000 0.871 178 E CB -0.063 29.641 29.700 0.007 0.000 0.806 178 E HN 0.425 nan 8.360 nan 0.000 0.533 179 A N 1.412 124.199 122.820 -0.055 0.000 2.095 179 A HA 0.086 4.404 4.320 -0.004 0.000 0.212 179 A C 2.184 179.746 177.584 -0.037 0.000 1.162 179 A CA 0.752 52.768 52.037 -0.035 0.000 0.753 179 A CB 0.120 19.105 19.000 -0.025 0.000 0.840 179 A HN 0.297 nan 8.150 nan 0.000 0.468 180 V N -4.583 115.295 119.914 -0.059 0.000 3.556 180 V HA 0.583 4.701 4.120 -0.004 0.000 0.287 180 V C 0.934 176.993 176.094 -0.059 0.000 1.422 180 V CA 0.318 62.593 62.300 -0.043 0.000 1.038 180 V CB -0.878 30.930 31.823 -0.026 0.000 0.850 180 V HN 1.580 nan 8.190 nan 0.000 0.437 181 G N 0.564 109.288 108.800 -0.126 0.000 2.757 181 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.638 181 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.638 181 G C -0.477 174.306 174.900 -0.195 0.000 1.344 181 G CA 0.041 45.064 45.100 -0.130 0.000 0.855 181 G HN 0.271 nan 8.290 nan 0.000 0.537 182 F N 0.504 120.473 119.950 0.031 0.000 2.732 182 F HA 0.238 4.763 4.527 -0.004 0.000 0.303 182 F C 2.116 177.934 175.800 0.030 0.000 1.110 182 F CA 0.585 58.603 58.000 0.030 0.000 1.355 182 F CB 0.482 39.490 39.000 0.014 0.000 1.081 182 F HN 0.425 nan 8.300 nan 0.000 0.565 183 D N 0.103 120.599 120.400 0.161 0.000 2.289 183 D HA 0.009 4.647 4.640 -0.004 0.000 0.207 183 D C 0.880 177.236 176.300 0.094 0.000 0.966 183 D CA 0.752 54.820 54.000 0.113 0.000 0.868 183 D CB 0.596 41.442 40.800 0.078 0.000 0.943 183 D HN 0.052 nan 8.370 nan 0.000 0.514 184 I N 2.013 122.632 120.570 0.082 0.000 2.371 184 I HA 0.079 4.246 4.170 -0.004 0.000 0.290 184 I C 0.682 176.851 176.117 0.087 0.000 1.028 184 I CA -0.342 61.002 61.300 0.072 0.000 1.345 184 I CB 0.778 38.807 38.000 0.047 0.000 1.407 184 I HN -0.372 nan 8.210 nan 0.000 0.501 185 K N 6.922 127.375 120.400 0.088 0.000 2.339 185 K HA 0.466 4.783 4.320 -0.004 0.000 0.286 185 K C -0.758 175.891 176.600 0.081 0.000 1.050 185 K CA -0.252 56.090 56.287 0.091 0.000 0.956 185 K CB 0.862 33.411 32.500 0.083 0.000 0.990 185 K HN 0.433 nan 8.250 nan 0.000 0.475 186 L N 4.831 126.106 121.223 0.087 0.000 2.333 186 L HA 0.489 4.827 4.340 -0.004 0.000 0.280 186 L C -0.094 176.820 176.870 0.074 0.000 1.004 186 L CA -0.902 53.982 54.840 0.073 0.000 0.820 186 L CB 1.366 43.469 42.059 0.074 0.000 1.247 186 L HN 0.616 nan 8.230 nan 0.000 0.416 187 R N 3.835 124.370 120.500 0.058 0.000 2.534 187 R HA 0.771 5.109 4.340 -0.004 0.000 0.301 187 R C -1.448 174.877 176.300 0.041 0.000 0.961 187 R CA -0.853 55.280 56.100 0.054 0.000 0.871 187 R CB 1.543 31.871 30.300 0.047 0.000 1.170 187 R HN 0.470 nan 8.270 nan 0.000 0.446 188 L N 1.599 122.849 121.223 0.044 0.000 2.375 188 L HA 0.498 4.835 4.340 -0.004 0.000 0.268 188 L C -0.365 176.489 176.870 -0.028 0.000 1.058 188 L CA -0.873 53.980 54.840 0.021 0.000 0.803 188 L CB 1.270 43.369 42.059 0.068 0.000 1.212 188 L HN 0.679 nan 8.230 nan 0.000 0.451 189 D N 0.427 120.776 120.400 -0.086 0.000 2.479 189 D HA 0.395 5.033 4.640 -0.004 0.000 0.246 189 D C 0.019 176.163 176.300 -0.260 0.000 1.336 189 D CA -0.397 53.522 54.000 -0.135 0.000 0.967 189 D CB 2.121 42.878 40.800 -0.073 0.000 1.275 189 D HN 0.559 nan 8.370 nan 0.000 0.577 190 A N 3.474 126.034 122.820 -0.434 0.000 2.218 190 A HA 0.125 4.443 4.320 -0.004 0.000 0.209 190 A C 0.823 178.129 177.584 -0.464 0.000 1.168 190 A CA 0.057 51.686 52.037 -0.680 0.000 0.804 190 A CB -0.631 17.517 19.000 -1.420 0.000 0.834 190 A HN 0.764 nan 8.150 nan 0.000 0.482 191 N N 0.075 118.594 118.700 -0.303 0.000 2.688 191 N HA -0.256 4.482 4.740 -0.004 0.000 0.258 191 N C -0.050 175.331 175.510 -0.216 0.000 1.016 191 N CA 0.826 53.743 53.050 -0.221 0.000 0.747 191 N CB -1.233 37.114 38.487 -0.232 0.000 0.895 191 N HN 0.673 nan 8.380 nan 0.000 0.543 192 Q N -4.185 115.496 119.800 -0.199 0.000 2.416 192 Q HA -0.340 3.998 4.340 -0.004 0.000 0.235 192 Q C 1.161 177.076 176.000 -0.141 0.000 0.773 192 Q CA 0.982 56.704 55.803 -0.135 0.000 1.286 192 Q CB -1.613 27.076 28.738 -0.083 0.000 1.556 192 Q HN 0.708 nan 8.270 nan 0.000 0.650 193 A N -0.519 122.144 122.820 -0.261 0.000 2.066 193 A HA -0.033 4.285 4.320 -0.004 0.000 0.218 193 A C 0.379 177.981 177.584 0.030 0.000 1.157 193 A CA 0.645 52.568 52.037 -0.190 0.000 0.670 193 A CB 0.065 18.884 19.000 -0.303 0.000 0.804 193 A HN 0.405 nan 8.150 nan 0.000 0.453 194 W N 0.224 121.515 121.300 -0.015 0.000 2.578 194 W HA 0.496 5.154 4.660 -0.004 0.000 0.346 194 W C 0.434 176.954 176.519 0.001 0.000 1.075 194 W CA -0.663 56.678 57.345 -0.006 0.000 1.233 194 W CB 0.035 29.496 29.460 0.002 0.000 1.358 194 W HN 0.142 nan 8.180 nan 0.000 0.574 195 T N -1.347 113.350 114.554 0.239 0.000 2.849 195 T HA 0.218 4.566 4.350 -0.004 0.000 0.284 195 T C -1.767 173.019 174.700 0.144 0.000 1.004 195 T CA -1.290 60.886 62.100 0.126 0.000 1.021 195 T CB 1.675 70.578 68.868 0.059 0.000 1.013 195 T HN -0.001 nan 8.240 nan 0.000 0.527 196 P HA -0.097 nan 4.420 nan 0.000 0.213 196 P C 1.488 178.915 177.300 0.212 0.000 1.170 196 P CA 1.402 64.607 63.100 0.174 0.000 0.902 196 P CB 0.055 31.799 31.700 0.073 0.000 0.789 197 K N -0.900 119.567 120.400 0.112 0.000 2.147 197 K HA -0.149 4.169 4.320 -0.004 0.000 0.205 197 K C 1.703 178.329 176.600 0.043 0.000 1.049 197 K CA 1.385 57.751 56.287 0.131 0.000 0.936 197 K CB -0.561 31.962 32.500 0.038 0.000 0.722 197 K HN 0.138 nan 8.250 nan 0.000 0.446 198 D N 0.620 121.014 120.400 -0.009 0.000 2.144 198 D HA -0.078 4.560 4.640 -0.004 0.000 0.200 198 D C 1.827 177.969 176.300 -0.264 0.000 0.978 198 D CA 1.052 54.971 54.000 -0.135 0.000 0.833 198 D CB -0.088 40.630 40.800 -0.138 0.000 0.961 198 D HN 0.165 nan 8.370 nan 0.000 0.470 199 A N 0.510 123.277 122.820 -0.089 0.000 1.902 199 A HA -0.149 4.169 4.320 -0.004 0.000 0.217 199 A C 2.520 180.059 177.584 -0.076 0.000 1.181 199 A CA 1.309 53.323 52.037 -0.037 0.000 0.623 199 A CB -0.769 18.438 19.000 0.345 0.000 0.818 199 A HN 0.143 nan 8.150 nan 0.000 0.443 200 V N 0.232 120.150 119.914 0.006 0.000 2.261 200 V HA -0.295 3.823 4.120 -0.004 0.000 0.246 200 V C 2.539 178.593 176.094 -0.066 0.000 1.047 200 V CA 2.455 64.749 62.300 -0.011 0.000 1.015 200 V CB -0.704 31.137 31.823 0.031 0.000 0.642 200 V HN 0.688 nan 8.190 nan 0.000 0.446 201 K N 0.129 120.475 120.400 -0.089 0.000 2.020 201 K HA -0.245 4.072 4.320 -0.004 0.000 0.212 201 K C 2.233 178.735 176.600 -0.164 0.000 1.050 201 K CA 1.835 58.056 56.287 -0.110 0.000 0.929 201 K CB -0.446 31.983 32.500 -0.118 0.000 0.714 201 K HN 0.415 nan 8.250 nan 0.000 0.443 202 A N 1.451 124.087 122.820 -0.307 0.000 1.873 202 A HA -0.197 4.120 4.320 -0.004 0.000 0.218 202 A C 2.146 179.616 177.584 -0.190 0.000 1.193 202 A CA 1.964 53.776 52.037 -0.376 0.000 0.629 202 A CB -0.782 17.689 19.000 -0.881 0.000 0.826 202 A HN 0.399 nan 8.150 nan 0.000 0.447 203 I N -0.446 120.044 120.570 -0.133 0.000 2.208 203 I HA -0.357 3.811 4.170 -0.004 0.000 0.245 203 I C 2.808 178.930 176.117 0.009 0.000 1.097 203 I CA 1.809 63.105 61.300 -0.006 0.000 1.363 203 I CB -0.568 37.453 38.000 0.036 0.000 1.051 203 I HN 0.482 nan 8.210 nan 0.000 0.413 204 Q N 0.616 120.407 119.800 -0.016 0.000 2.119 204 Q HA -0.148 4.190 4.340 -0.004 0.000 0.201 204 Q C 2.483 178.496 176.000 0.022 0.000 0.972 204 Q CA 1.543 57.347 55.803 0.001 0.000 0.847 204 Q CB -0.289 28.441 28.738 -0.014 0.000 0.903 204 Q HN 0.584 nan 8.270 nan 0.000 0.433 205 A N 0.616 123.436 122.820 0.000 0.000 1.972 205 A HA -0.129 4.189 4.320 -0.004 0.000 0.219 205 A C 1.662 179.308 177.584 0.104 0.000 1.169 205 A CA 1.098 53.150 52.037 0.025 0.000 0.635 205 A CB -0.163 18.819 19.000 -0.031 0.000 0.810 205 A HN 0.229 nan 8.150 nan 0.000 0.446 206 L N -0.582 120.703 121.223 0.102 0.000 2.629 206 L HA 0.270 4.608 4.340 -0.004 0.000 0.230 206 L C 2.360 179.395 176.870 0.275 0.000 1.151 206 L CA 0.723 55.693 54.840 0.217 0.000 0.924 206 L CB -0.680 41.450 42.059 0.118 0.000 1.137 206 L HN 0.344 nan 8.230 nan 0.000 0.457 207 A N -0.123 122.799 122.820 0.171 0.000 1.869 207 A HA -0.253 4.065 4.320 -0.004 0.000 0.218 207 A C 1.935 179.569 177.584 0.083 0.000 1.203 207 A CA 2.234 54.334 52.037 0.104 0.000 0.638 207 A CB -0.480 18.551 19.000 0.053 0.000 0.831 207 A HN 0.417 nan 8.150 nan 0.000 0.450 208 D N -1.781 118.642 120.400 0.039 0.000 2.350 208 D HA -0.075 4.563 4.640 -0.004 0.000 0.216 208 D C 0.742 176.944 176.300 -0.164 0.000 0.968 208 D CA 0.816 54.740 54.000 -0.126 0.000 0.894 208 D CB -0.220 40.437 40.800 -0.238 0.000 0.909 208 D HN 0.683 nan 8.370 nan 0.000 0.520 209 Y N 0.494 120.906 120.300 0.188 0.000 2.471 209 Y HA 0.048 4.595 4.550 -0.005 0.000 0.286 209 Y C 0.774 176.892 175.900 0.364 0.000 1.188 209 Y CA -0.103 58.180 58.100 0.305 0.000 1.286 209 Y CB -0.110 38.442 38.460 0.153 0.000 1.072 209 Y HN -0.084 nan 8.280 nan 0.000 0.517 210 Q N 1.350 121.333 119.800 0.305 0.000 2.453 210 Q HA -0.189 4.149 4.340 -0.004 0.000 0.350 210 Q C -1.232 174.897 176.000 0.216 0.000 1.447 210 Q CA -0.247 55.692 55.803 0.227 0.000 0.968 210 Q CB -0.989 27.917 28.738 0.280 0.000 1.175 210 Q HN 0.250 nan 8.270 nan 0.000 0.354 211 I N 2.260 122.935 120.570 0.175 0.000 2.352 211 I HA 0.010 4.178 4.170 -0.004 0.000 0.290 211 I C 1.633 177.815 176.117 0.108 0.000 1.036 211 I CA 0.461 61.847 61.300 0.143 0.000 1.336 211 I CB 1.000 39.082 38.000 0.137 0.000 1.407 211 I HN 0.563 nan 8.210 nan 0.000 0.497 212 E N 6.338 126.597 120.200 0.097 0.000 2.051 212 E HA -0.137 4.211 4.350 -0.004 0.000 0.192 212 E C -0.211 176.429 176.600 0.067 0.000 0.991 212 E CA 1.265 57.711 56.400 0.077 0.000 0.799 212 E CB 0.412 30.155 29.700 0.072 0.000 0.748 212 E HN 0.614 nan 8.360 nan 0.000 0.449 213 L N -3.844 117.421 121.223 0.069 0.000 2.869 213 L HA 0.486 4.824 4.340 -0.004 0.000 0.265 213 L C -1.464 175.447 176.870 0.069 0.000 1.011 213 L CA -1.070 53.807 54.840 0.063 0.000 0.913 213 L CB 1.833 43.922 42.059 0.050 0.000 1.490 213 L HN -0.316 nan 8.230 nan 0.000 0.410 214 V N 0.628 120.584 119.914 0.070 0.000 2.531 214 V HA 0.546 4.664 4.120 -0.004 0.000 0.301 214 V C -0.407 175.709 176.094 0.037 0.000 1.034 214 V CA -0.309 62.035 62.300 0.073 0.000 0.865 214 V CB 1.460 33.366 31.823 0.140 0.000 0.995 214 V HN 0.862 nan 8.190 nan 0.000 0.424 215 E N 2.615 122.812 120.200 -0.004 0.000 2.216 215 E HA 0.356 4.704 4.350 -0.004 0.000 0.279 215 E C -0.177 176.388 176.600 -0.058 0.000 0.997 215 E CA -0.733 55.656 56.400 -0.019 0.000 0.817 215 E CB 0.903 30.590 29.700 -0.021 0.000 1.096 215 E HN 0.646 nan 8.360 nan 0.000 0.393 216 Q N 3.691 123.475 119.800 -0.027 0.000 2.355 216 Q HA -0.175 4.162 4.340 -0.004 0.000 0.359 216 Q C -1.970 173.974 176.000 -0.094 0.000 1.244 216 Q CA 0.491 56.272 55.803 -0.036 0.000 1.142 216 Q CB -0.006 28.713 28.738 -0.032 0.000 1.280 216 Q HN 0.408 nan 8.270 nan 0.000 0.300 217 P HA -0.063 nan 4.420 nan 0.000 0.222 217 P C 0.394 177.711 177.300 0.028 0.000 1.153 217 P CA 1.317 64.398 63.100 -0.032 0.000 0.798 217 P CB 0.180 32.018 31.700 0.230 0.000 0.796 218 V N -4.015 115.927 119.914 0.047 0.000 3.166 218 V HA 0.532 4.649 4.120 -0.004 0.000 0.317 218 V C 0.065 176.164 176.094 0.009 0.000 1.136 218 V CA -1.596 60.737 62.300 0.055 0.000 1.035 218 V CB 1.452 33.327 31.823 0.086 0.000 1.110 218 V HN -0.303 nan 8.190 nan 0.000 0.450 219 K N 1.594 121.999 120.400 0.008 0.000 2.527 219 K HA 0.019 4.336 4.320 -0.004 0.000 0.278 219 K C 1.649 178.242 176.600 -0.012 0.000 0.981 219 K CA 0.724 57.006 56.287 -0.009 0.000 1.009 219 K CB 0.553 33.048 32.500 -0.008 0.000 0.895 219 K HN 0.905 nan 8.250 nan 0.000 0.493 220 R N 2.379 122.867 120.500 -0.021 0.000 2.159 220 R HA -0.116 4.222 4.340 -0.004 0.000 0.237 220 R C 1.121 177.386 176.300 -0.058 0.000 1.131 220 R CA 1.004 57.083 56.100 -0.035 0.000 0.982 220 R CB -0.005 30.269 30.300 -0.044 0.000 0.868 220 R HN 0.336 nan 8.270 nan 0.000 0.453 221 R N 0.832 121.299 120.500 -0.056 0.000 2.297 221 R HA 0.013 4.351 4.340 -0.004 0.000 0.197 221 R C -0.012 176.266 176.300 -0.037 0.000 0.943 221 R CA 0.411 56.474 56.100 -0.061 0.000 1.038 221 R CB -0.123 30.139 30.300 -0.063 0.000 0.957 221 R HN 0.235 nan 8.270 nan 0.000 0.484 222 D N 1.147 121.535 120.400 -0.021 0.000 2.619 222 D HA 0.018 4.655 4.640 -0.004 0.000 0.224 222 D C 0.981 177.284 176.300 0.006 0.000 1.133 222 D CA -0.144 53.852 54.000 -0.007 0.000 1.017 222 D CB 0.240 41.041 40.800 0.002 0.000 1.077 222 D HN -0.169 nan 8.370 nan 0.000 0.503 223 L N 1.702 122.925 121.223 -0.000 0.000 2.083 223 L HA -0.087 4.251 4.340 -0.004 0.000 0.209 223 L C 2.047 178.934 176.870 0.029 0.000 1.083 223 L CA 1.519 56.365 54.840 0.010 0.000 0.752 223 L CB -0.567 41.491 42.059 -0.002 0.000 0.899 223 L HN 0.409 nan 8.230 nan 0.000 0.433 224 E N -1.080 119.135 120.200 0.024 0.000 2.106 224 E HA -0.150 4.197 4.350 -0.004 0.000 0.192 224 E C 2.170 178.813 176.600 0.071 0.000 0.984 224 E CA 1.008 57.431 56.400 0.039 0.000 0.806 224 E CB -0.376 29.334 29.700 0.016 0.000 0.750 224 E HN 0.568 nan 8.360 nan 0.000 0.458 225 G N 1.514 110.346 108.800 0.054 0.000 2.403 225 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.216 225 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.216 225 G C 1.570 176.560 174.900 0.149 0.000 1.154 225 G CA 0.275 45.426 45.100 0.085 0.000 0.784 225 G HN 0.123 nan 8.290 nan 0.000 0.538 226 L N 0.796 122.079 121.223 0.100 0.000 2.093 226 L HA 0.152 4.490 4.340 -0.004 0.000 0.208 226 L C 2.564 179.493 176.870 0.097 0.000 1.085 226 L CA 2.220 57.117 54.840 0.095 0.000 0.755 226 L CB -0.498 41.595 42.059 0.058 0.000 0.904 226 L HN 0.243 nan 8.230 nan 0.000 0.435 227 K N -1.848 118.607 120.400 0.092 0.000 2.148 227 K HA -0.261 4.057 4.320 -0.004 0.000 0.204 227 K C 2.260 178.919 176.600 0.099 0.000 1.050 227 K CA 1.534 57.868 56.287 0.077 0.000 0.942 227 K CB -0.421 32.119 32.500 0.066 0.000 0.724 227 K HN 0.426 nan 8.250 nan 0.000 0.446 228 Y N 1.075 121.386 120.300 0.019 0.000 2.128 228 Y HA -0.251 4.297 4.550 -0.004 0.000 0.284 228 Y C 1.821 177.737 175.900 0.025 0.000 1.154 228 Y CA 1.636 59.747 58.100 0.019 0.000 1.149 228 Y CB -0.397 38.074 38.460 0.018 0.000 0.976 228 Y HN -0.162 nan 8.280 nan 0.000 0.505 229 V N -0.201 119.764 119.914 0.085 0.000 2.287 229 V HA -0.356 3.762 4.120 -0.004 0.000 0.248 229 V C 2.291 178.351 176.094 -0.057 0.000 1.053 229 V CA 2.536 64.835 62.300 -0.003 0.000 1.027 229 V CB -1.241 30.655 31.823 0.121 0.000 0.646 229 V HN 0.513 nan 8.190 nan 0.000 0.447 230 T N 0.545 115.093 114.554 -0.009 0.000 2.759 230 T HA -0.167 4.181 4.350 -0.004 0.000 0.269 230 T C 1.800 176.470 174.700 -0.049 0.000 1.042 230 T CA 1.899 63.992 62.100 -0.012 0.000 1.140 230 T CB -0.332 68.542 68.868 0.011 0.000 0.864 230 T HN 0.709 nan 8.240 nan 0.000 0.455 231 S N 0.190 115.840 115.700 -0.083 0.000 2.575 231 S HA 0.151 4.618 4.470 -0.004 0.000 0.215 231 S C 1.541 176.042 174.600 -0.164 0.000 0.966 231 S CA -0.165 57.977 58.200 -0.097 0.000 0.911 231 S CB 0.056 63.216 63.200 -0.067 0.000 0.780 231 S HN 0.230 nan 8.310 nan 0.000 0.514 232 Q N 0.966 120.621 119.800 -0.242 0.000 2.281 232 Q HA 0.319 4.657 4.340 -0.004 0.000 0.215 232 Q C 0.382 176.291 176.000 -0.152 0.000 0.867 232 Q CA 0.238 55.873 55.803 -0.279 0.000 0.940 232 Q CB 1.409 29.820 28.738 -0.546 0.000 1.111 232 Q HN 0.675 nan 8.270 nan 0.000 0.513 233 V N -2.712 117.142 119.914 -0.100 0.000 3.007 233 V HA 0.460 4.578 4.120 -0.004 0.000 0.311 233 V C 0.587 176.665 176.094 -0.028 0.000 1.120 233 V CA -0.937 61.333 62.300 -0.050 0.000 0.980 233 V CB 2.017 33.825 31.823 -0.026 0.000 1.033 233 V HN -0.037 nan 8.190 nan 0.000 0.429 234 N N 0.738 119.429 118.700 -0.014 0.000 2.354 234 N HA -0.036 4.702 4.740 -0.004 0.000 0.179 234 N C 0.649 176.164 175.510 0.008 0.000 1.021 234 N CA 0.835 53.881 53.050 -0.005 0.000 0.887 234 N CB 0.189 38.673 38.487 -0.004 0.000 0.974 234 N HN 0.886 nan 8.380 nan 0.000 0.437 235 T N 1.090 115.655 114.554 0.018 0.000 2.937 235 T HA -0.017 4.331 4.350 -0.004 0.000 0.316 235 T C 0.054 174.774 174.700 0.033 0.000 1.079 235 T CA 0.374 62.495 62.100 0.035 0.000 1.131 235 T CB 0.851 69.751 68.868 0.054 0.000 1.000 235 T HN 0.049 nan 8.240 nan 0.000 0.549 236 T N 4.684 119.261 114.554 0.038 0.000 2.870 236 T HA 0.247 4.594 4.350 -0.004 0.000 0.300 236 T C 0.245 174.970 174.700 0.041 0.000 0.989 236 T CA -0.335 61.785 62.100 0.034 0.000 1.139 236 T CB 0.007 68.895 68.868 0.034 0.000 0.920 236 T HN 0.262 nan 8.240 nan 0.000 0.537 237 I N 4.003 124.595 120.570 0.036 0.000 2.378 237 I HA 0.415 4.583 4.170 -0.004 0.000 0.291 237 I C 0.010 176.148 176.117 0.035 0.000 0.992 237 I CA -0.749 60.576 61.300 0.042 0.000 1.154 237 I CB 1.422 39.448 38.000 0.043 0.000 1.315 237 I HN 0.636 nan 8.210 nan 0.000 0.448 238 M N 5.264 124.885 119.600 0.035 0.000 2.436 238 M HA 0.739 5.216 4.480 -0.004 0.000 0.331 238 M C -0.818 175.499 176.300 0.029 0.000 1.135 238 M CA -0.526 54.792 55.300 0.030 0.000 0.987 238 M CB 2.115 34.732 32.600 0.028 0.000 1.687 238 M HN 0.684 nan 8.290 nan 0.000 0.445 239 A N 2.891 125.731 122.820 0.033 0.000 2.306 239 A HA 0.479 4.797 4.320 -0.004 0.000 0.314 239 A C -0.555 177.059 177.584 0.049 0.000 1.164 239 A CA -0.439 51.620 52.037 0.038 0.000 0.822 239 A CB 0.907 19.930 19.000 0.039 0.000 1.130 239 A HN 0.962 nan 8.150 nan 0.000 0.496 240 D N 0.420 120.856 120.400 0.059 0.000 3.054 240 D HA 0.032 4.670 4.640 -0.004 0.000 0.209 240 D C 1.235 177.626 176.300 0.151 0.000 1.527 240 D CA 0.471 54.522 54.000 0.084 0.000 1.427 240 D CB -0.201 40.634 40.800 0.057 0.000 1.059 240 D HN 0.451 nan 8.370 nan 0.000 0.243 241 E N 0.123 120.415 120.200 0.153 0.000 2.265 241 E HA 0.010 4.358 4.350 -0.004 0.000 0.196 241 E C 1.699 178.392 176.600 0.155 0.000 0.996 241 E CA 0.715 57.273 56.400 0.263 0.000 0.832 241 E CB -0.047 29.764 29.700 0.184 0.000 0.756 241 E HN 0.017 nan 8.360 nan 0.000 0.491 242 S N -0.615 115.125 115.700 0.068 0.000 2.607 242 S HA 0.020 4.488 4.470 -0.004 0.000 0.224 242 S C 0.131 174.730 174.600 -0.001 0.000 0.969 242 S CA 0.062 58.256 58.200 -0.011 0.000 0.927 242 S CB -0.024 63.176 63.200 0.001 0.000 0.772 242 S HN 0.326 nan 8.310 nan 0.000 0.533 243 C N 1.164 120.529 119.300 0.109 0.000 2.660 243 C HA 0.524 4.982 4.460 -0.004 0.000 0.336 243 C C 0.515 175.716 174.990 0.351 0.000 1.058 243 C CA -0.819 58.286 59.018 0.145 0.000 1.368 243 C CB -1.273 26.528 27.740 0.102 0.000 1.884 243 C HN 0.373 nan 8.230 nan 0.000 0.454 244 F N 2.420 122.405 119.950 0.058 0.000 2.274 244 F HA 0.218 4.743 4.527 -0.004 0.000 0.288 244 F C 1.442 177.286 175.800 0.074 0.000 1.069 244 F CA 1.001 59.052 58.000 0.085 0.000 1.343 244 F CB -0.188 38.895 39.000 0.138 0.000 1.089 244 F HN 0.671 nan 8.300 nan 0.000 0.517 245 D N -1.873 118.691 120.400 0.274 0.000 2.758 245 D HA 0.463 5.101 4.640 -0.004 0.000 0.279 245 D C 1.087 177.445 176.300 0.097 0.000 1.111 245 D CA -0.077 54.019 54.000 0.161 0.000 1.109 245 D CB 0.296 41.197 40.800 0.169 0.000 1.428 245 D HN -0.043 nan 8.370 nan 0.000 0.586 246 A N -0.441 122.418 122.820 0.065 0.000 1.883 246 A HA -0.256 4.061 4.320 -0.004 0.000 0.217 246 A C 2.037 179.644 177.584 0.037 0.000 1.186 246 A CA 2.144 54.204 52.037 0.038 0.000 0.624 246 A CB -1.136 17.877 19.000 0.021 0.000 0.822 246 A HN 0.613 nan 8.150 nan 0.000 0.444 247 Q N -0.613 119.213 119.800 0.044 0.000 2.124 247 Q HA -0.191 4.147 4.340 -0.004 0.000 0.202 247 Q C 1.500 177.515 176.000 0.026 0.000 0.977 247 Q CA 1.494 57.317 55.803 0.033 0.000 0.850 247 Q CB -0.218 28.542 28.738 0.035 0.000 0.901 247 Q HN 0.625 nan 8.270 nan 0.000 0.429 248 D N 0.269 120.690 120.400 0.035 0.000 2.144 248 D HA -0.105 4.533 4.640 -0.004 0.000 0.200 248 D C 1.755 178.068 176.300 0.023 0.000 0.978 248 D CA 1.235 55.246 54.000 0.019 0.000 0.833 248 D CB -0.185 40.629 40.800 0.023 0.000 0.961 248 D HN 0.251 nan 8.370 nan 0.000 0.470 249 A N 0.804 123.645 122.820 0.034 0.000 1.933 249 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 249 A C 2.143 179.737 177.584 0.017 0.000 1.175 249 A CA 0.917 52.971 52.037 0.028 0.000 0.628 249 A CB -0.622 18.395 19.000 0.029 0.000 0.814 249 A HN 0.230 nan 8.150 nan 0.000 0.444 250 L N -0.258 120.975 121.223 0.015 0.000 2.093 250 L HA -0.082 4.255 4.340 -0.004 0.000 0.208 250 L C 2.202 179.076 176.870 0.008 0.000 1.085 250 L CA 2.586 57.432 54.840 0.010 0.000 0.755 250 L CB -0.541 41.524 42.059 0.010 0.000 0.904 250 L HN 0.482 nan 8.230 nan 0.000 0.435 251 E N -0.377 119.827 120.200 0.007 0.000 2.047 251 E HA -0.196 4.152 4.350 -0.004 0.000 0.191 251 E C 2.138 178.741 176.600 0.005 0.000 0.987 251 E CA 1.638 58.040 56.400 0.003 0.000 0.799 251 E CB -0.382 29.316 29.700 -0.004 0.000 0.752 251 E HN 0.551 nan 8.360 nan 0.000 0.449 252 L N 0.143 121.370 121.223 0.007 0.000 2.131 252 L HA -0.150 4.188 4.340 -0.004 0.000 0.210 252 L C 2.505 179.382 176.870 0.011 0.000 1.092 252 L CA 1.235 56.081 54.840 0.010 0.000 0.759 252 L CB -0.671 41.397 42.059 0.015 0.000 0.903 252 L HN 0.225 nan 8.230 nan 0.000 0.435 253 V N -2.707 117.213 119.914 0.010 0.000 2.488 253 V HA -0.190 3.928 4.120 -0.004 0.000 0.246 253 V C 2.436 178.535 176.094 0.007 0.000 1.046 253 V CA 1.509 63.814 62.300 0.008 0.000 1.053 253 V CB -0.678 31.149 31.823 0.007 0.000 0.679 253 V HN 0.379 nan 8.190 nan 0.000 0.458 254 K N 0.810 121.214 120.400 0.007 0.000 2.097 254 K HA -0.121 4.197 4.320 -0.004 0.000 0.205 254 K C 2.097 178.701 176.600 0.007 0.000 1.050 254 K CA 1.629 57.920 56.287 0.006 0.000 0.938 254 K CB -0.064 32.439 32.500 0.005 0.000 0.718 254 K HN 0.532 nan 8.250 nan 0.000 0.442 255 K N -0.928 119.477 120.400 0.008 0.000 2.379 255 K HA 0.093 4.410 4.320 -0.004 0.000 0.194 255 K C 0.581 177.189 176.600 0.013 0.000 1.031 255 K CA 0.514 56.808 56.287 0.011 0.000 1.037 255 K CB 0.596 33.103 32.500 0.011 0.000 0.824 255 K HN 0.351 nan 8.250 nan 0.000 0.516 256 G N 2.064 110.871 108.800 0.012 0.000 2.295 256 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.287 256 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.287 256 G C 0.624 175.534 174.900 0.016 0.000 1.055 256 G CA 0.695 45.803 45.100 0.012 0.000 0.922 256 G HN 0.278 nan 8.290 nan 0.000 0.503 257 T N -1.507 113.058 114.554 0.018 0.000 2.777 257 T HA 0.206 4.554 4.350 -0.004 0.000 0.266 257 T C 1.568 176.283 174.700 0.026 0.000 1.040 257 T CA 1.856 63.971 62.100 0.024 0.000 1.141 257 T CB -0.103 68.778 68.868 0.022 0.000 0.868 257 T HN 1.584 nan 8.240 nan 0.000 0.444 258 V N -1.619 118.308 119.914 0.022 0.000 3.105 258 V HA 0.563 4.681 4.120 -0.004 0.000 0.311 258 V C -0.373 175.733 176.094 0.019 0.000 1.287 258 V CA -0.915 61.399 62.300 0.023 0.000 1.066 258 V CB 1.875 33.714 31.823 0.027 0.000 1.105 258 V HN -0.123 nan 8.190 nan 0.000 0.462 259 D N -0.231 120.180 120.400 0.019 0.000 2.338 259 D HA 0.254 4.891 4.640 -0.004 0.000 0.224 259 D C 0.380 176.690 176.300 0.017 0.000 0.967 259 D CA 1.128 55.138 54.000 0.016 0.000 0.896 259 D CB 1.242 42.052 40.800 0.017 0.000 1.028 259 D HN 0.389 nan 8.370 nan 0.000 0.493 260 V N 1.203 121.130 119.914 0.021 0.000 3.001 260 V HA 0.460 4.578 4.120 -0.004 0.000 0.314 260 V C -0.368 175.740 176.094 0.024 0.000 1.099 260 V CA -0.801 61.511 62.300 0.020 0.000 0.989 260 V CB 3.069 34.905 31.823 0.023 0.000 1.040 260 V HN -0.066 nan 8.190 nan 0.000 0.434 261 I N 2.611 123.195 120.570 0.023 0.000 2.466 261 I HA 0.368 4.535 4.170 -0.004 0.000 0.289 261 I C -0.557 175.577 176.117 0.030 0.000 1.026 261 I CA -0.523 60.795 61.300 0.029 0.000 1.078 261 I CB 2.003 40.021 38.000 0.030 0.000 1.249 261 I HN 0.598 nan 8.210 nan 0.000 0.429 262 N N 7.674 126.396 118.700 0.037 0.000 2.444 262 N HA 0.394 5.132 4.740 -0.004 0.000 0.271 262 N C -1.028 174.505 175.510 0.037 0.000 1.069 262 N CA -0.073 52.997 53.050 0.034 0.000 0.965 262 N CB 0.978 39.486 38.487 0.036 0.000 1.092 262 N HN 0.479 nan 8.380 nan 0.000 0.476 263 I N 2.909 123.493 120.570 0.023 0.000 2.359 263 I HA 0.300 4.468 4.170 -0.004 0.000 0.294 263 I C 0.215 176.334 176.117 0.002 0.000 0.987 263 I CA -0.584 60.726 61.300 0.017 0.000 1.225 263 I CB 1.304 39.308 38.000 0.006 0.000 1.366 263 I HN 0.226 nan 8.210 nan 0.000 0.466 264 K N 5.980 126.376 120.400 -0.006 0.000 2.471 264 K HA 0.428 4.746 4.320 -0.004 0.000 0.252 264 K C 0.469 177.045 176.600 -0.039 0.000 0.938 264 K CA -0.678 55.591 56.287 -0.029 0.000 0.796 264 K CB 2.618 35.091 32.500 -0.045 0.000 1.161 264 K HN 0.548 nan 8.250 nan 0.000 0.425 265 L N 1.893 123.093 121.223 -0.039 0.000 2.131 265 L HA -0.166 4.172 4.340 -0.004 0.000 0.210 265 L C 1.798 178.640 176.870 -0.047 0.000 1.092 265 L CA 1.150 55.969 54.840 -0.036 0.000 0.759 265 L CB -0.244 41.795 42.059 -0.034 0.000 0.903 265 L HN 0.681 nan 8.230 nan 0.000 0.435 266 M N -0.638 118.921 119.600 -0.068 0.000 2.557 266 M HA -0.093 4.385 4.480 -0.004 0.000 0.259 266 M C 1.879 178.084 176.300 -0.159 0.000 1.086 266 M CA 1.326 56.567 55.300 -0.097 0.000 1.096 266 M CB -0.682 31.861 32.600 -0.095 0.000 1.424 266 M HN 0.218 nan 8.290 nan 0.000 0.488 267 K N -0.261 120.039 120.400 -0.167 0.000 2.168 267 K HA -0.001 4.316 4.320 -0.004 0.000 0.201 267 K C 1.945 178.475 176.600 -0.117 0.000 1.049 267 K CA 1.268 57.382 56.287 -0.289 0.000 0.974 267 K CB 0.234 32.571 32.500 -0.272 0.000 0.792 267 K HN 0.505 nan 8.250 nan 0.000 0.463 268 C N -1.152 118.133 119.300 -0.026 0.000 2.673 268 C HA 0.422 4.879 4.460 -0.004 0.000 0.264 268 C C 1.358 176.372 174.990 0.039 0.000 1.304 268 C CA -0.048 58.995 59.018 0.043 0.000 1.727 268 C CB -0.472 27.292 27.740 0.040 0.000 1.932 268 C HN 0.590 nan 8.230 nan 0.000 0.563 269 G N -0.115 108.694 108.800 0.015 0.000 2.130 269 G HA2 0.421 4.379 3.960 -0.004 0.000 0.216 269 G HA3 0.421 4.379 3.960 -0.004 0.000 0.216 269 G C 0.554 175.540 174.900 0.144 0.000 0.999 269 G CA 0.176 45.314 45.100 0.063 0.000 0.686 269 G HN 2.443 nan 8.290 nan 0.000 0.515 270 G N -1.728 107.122 108.800 0.082 0.000 2.355 270 G HA2 0.260 4.218 3.960 -0.004 0.000 0.619 270 G HA3 0.260 4.218 3.960 -0.004 0.000 0.619 270 G C 0.643 175.551 174.900 0.015 0.000 1.337 270 G CA -0.143 45.017 45.100 0.098 0.000 0.993 270 G HN 0.792 nan 8.290 nan 0.000 0.599 271 I N 0.013 120.529 120.570 -0.090 0.000 2.315 271 I HA -0.154 4.014 4.170 -0.004 0.000 0.248 271 I C 2.385 178.400 176.117 -0.170 0.000 1.117 271 I CA 1.439 62.568 61.300 -0.285 0.000 1.404 271 I CB -0.224 37.279 38.000 -0.828 0.000 1.071 271 I HN 0.703 nan 8.210 nan 0.000 0.419 272 H N 1.032 120.062 119.070 -0.068 0.000 2.387 272 H HA -0.209 4.345 4.556 -0.004 0.000 0.299 272 H C 1.993 177.262 175.328 -0.099 0.000 1.090 272 H CA 2.030 58.096 56.048 0.028 0.000 1.332 272 H CB 0.347 30.172 29.762 0.105 0.000 1.386 272 H HN 0.322 nan 8.280 nan 0.000 0.516 273 E N 0.294 120.482 120.200 -0.019 0.000 2.190 273 E HA 0.062 4.410 4.350 -0.004 0.000 0.191 273 E C 2.283 178.854 176.600 -0.048 0.000 0.978 273 E CA 0.963 57.336 56.400 -0.045 0.000 0.839 273 E CB -0.230 29.458 29.700 -0.021 0.000 0.787 273 E HN 0.439 nan 8.360 nan 0.000 0.473 274 A N 0.700 123.492 122.820 -0.047 0.000 1.933 274 A HA -0.123 4.195 4.320 -0.004 0.000 0.218 274 A C 2.182 179.732 177.584 -0.057 0.000 1.175 274 A CA 1.207 53.218 52.037 -0.044 0.000 0.628 274 A CB -0.699 18.270 19.000 -0.052 0.000 0.814 274 A HN 0.340 nan 8.150 nan 0.000 0.444 275 L N -0.719 120.452 121.223 -0.088 0.000 2.046 275 L HA -0.234 4.104 4.340 -0.004 0.000 0.208 275 L C 2.606 179.427 176.870 -0.083 0.000 1.077 275 L CA 1.812 56.600 54.840 -0.087 0.000 0.747 275 L CB -0.470 41.522 42.059 -0.111 0.000 0.896 275 L HN 0.382 nan 8.230 nan 0.000 0.432 276 K N 0.284 120.621 120.400 -0.105 0.000 2.009 276 K HA -0.186 4.132 4.320 -0.004 0.000 0.210 276 K C 2.044 178.620 176.600 -0.040 0.000 1.049 276 K CA 1.492 57.733 56.287 -0.078 0.000 0.929 276 K CB -0.299 32.157 32.500 -0.074 0.000 0.714 276 K HN 0.227 nan 8.250 nan 0.000 0.440 277 I N 1.379 121.933 120.570 -0.026 0.000 2.151 277 I HA -0.330 3.838 4.170 -0.004 0.000 0.243 277 I C 2.265 178.375 176.117 -0.012 0.000 1.080 277 I CA 1.375 62.671 61.300 -0.007 0.000 1.339 277 I CB -0.418 37.587 38.000 0.007 0.000 1.039 277 I HN 0.254 nan 8.210 nan 0.000 0.409 278 N N 0.174 118.861 118.700 -0.022 0.000 2.244 278 N HA -0.183 4.555 4.740 -0.004 0.000 0.183 278 N C 1.898 177.392 175.510 -0.027 0.000 1.016 278 N CA 1.017 54.053 53.050 -0.023 0.000 0.866 278 N CB 0.105 38.574 38.487 -0.029 0.000 0.980 278 N HN 0.217 nan 8.380 nan 0.000 0.430 279 Q N 0.468 120.250 119.800 -0.030 0.000 2.030 279 Q HA -0.125 4.213 4.340 -0.004 0.000 0.204 279 Q C 2.228 178.216 176.000 -0.020 0.000 0.986 279 Q CA 1.267 57.052 55.803 -0.028 0.000 0.843 279 Q CB -0.492 28.226 28.738 -0.033 0.000 0.904 279 Q HN 0.533 nan 8.270 nan 0.000 0.420 280 I N 0.224 120.784 120.570 -0.016 0.000 2.127 280 I HA -0.345 3.823 4.170 -0.004 0.000 0.241 280 I C 2.616 178.729 176.117 -0.007 0.000 1.075 280 I CA 1.056 62.351 61.300 -0.009 0.000 1.334 280 I CB -0.479 37.519 38.000 -0.003 0.000 1.040 280 I HN 0.186 nan 8.210 nan 0.000 0.405 281 C N 0.423 119.719 119.300 -0.006 0.000 2.432 281 C HA -0.192 4.266 4.460 -0.004 0.000 0.277 281 C C 2.830 177.814 174.990 -0.010 0.000 1.249 281 C CA 1.256 60.271 59.018 -0.005 0.000 1.725 281 C CB -1.062 26.677 27.740 -0.003 0.000 2.028 281 C HN 0.551 nan 8.230 nan 0.000 0.477 282 E N 0.538 120.727 120.200 -0.018 0.000 2.085 282 E HA -0.229 4.118 4.350 -0.004 0.000 0.194 282 E C 1.883 178.472 176.600 -0.018 0.000 0.994 282 E CA 1.931 58.317 56.400 -0.024 0.000 0.801 282 E CB -0.151 29.527 29.700 -0.036 0.000 0.743 282 E HN 0.582 nan 8.360 nan 0.000 0.453 283 T N 0.011 114.556 114.554 -0.015 0.000 2.833 283 T HA -0.071 4.276 4.350 -0.004 0.000 0.269 283 T C 1.620 176.316 174.700 -0.007 0.000 1.054 283 T CA 1.149 63.243 62.100 -0.011 0.000 1.135 283 T CB -0.128 68.734 68.868 -0.009 0.000 0.869 283 T HN 0.335 nan 8.240 nan 0.000 0.466 284 A N 0.121 122.938 122.820 -0.005 0.000 2.178 284 A HA 0.536 4.854 4.320 -0.004 0.000 0.211 284 A C 1.874 179.457 177.584 -0.002 0.000 1.157 284 A CA 0.812 52.848 52.037 -0.002 0.000 0.780 284 A CB -0.422 18.578 19.000 0.000 0.000 0.828 284 A HN 0.701 nan 8.150 nan 0.000 0.476 285 G N -0.940 107.857 108.800 -0.005 0.000 2.131 285 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.223 285 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.223 285 G C -0.031 174.867 174.900 -0.003 0.000 0.990 285 G CA 0.137 45.234 45.100 -0.005 0.000 0.671 285 G HN 0.432 nan 8.290 nan 0.000 0.521 286 I N 1.477 122.045 120.570 -0.003 0.000 2.321 286 I HA 0.320 4.488 4.170 -0.004 0.000 0.291 286 I C 0.636 176.752 176.117 -0.002 0.000 0.998 286 I CA -0.691 60.610 61.300 0.001 0.000 1.227 286 I CB 1.070 39.073 38.000 0.005 0.000 1.368 286 I HN 0.121 nan 8.210 nan 0.000 0.466 287 E N 4.551 124.751 120.200 -0.000 0.000 2.349 287 E HA 0.372 4.720 4.350 -0.004 0.000 0.262 287 E C -0.955 175.646 176.600 0.002 0.000 1.088 287 E CA -0.532 55.866 56.400 -0.003 0.000 0.899 287 E CB 1.506 31.206 29.700 0.001 0.000 1.044 287 E HN 0.535 nan 8.360 nan 0.000 0.420 288 C N 1.268 120.567 119.300 -0.000 0.000 2.719 288 C HA 0.614 5.072 4.460 -0.004 0.000 0.327 288 C C -0.227 174.769 174.990 0.010 0.000 1.238 288 C CA -0.705 58.316 59.018 0.006 0.000 1.727 288 C CB 1.086 28.827 27.740 0.001 0.000 2.256 288 C HN 0.747 nan 8.230 nan 0.000 0.489 289 M N 2.458 122.066 119.600 0.014 0.000 2.259 289 M HA 0.624 5.102 4.480 -0.004 0.000 0.304 289 M C -1.226 175.082 176.300 0.012 0.000 1.019 289 M CA -0.472 54.838 55.300 0.017 0.000 0.922 289 M CB 1.087 33.700 32.600 0.022 0.000 1.600 289 M HN 0.735 nan 8.290 nan 0.000 0.433 290 I N 4.450 125.025 120.570 0.009 0.000 2.474 290 I HA 0.693 4.861 4.170 -0.004 0.000 0.287 290 I C 0.060 176.177 176.117 -0.001 0.000 1.048 290 I CA 0.624 61.925 61.300 0.001 0.000 1.383 290 I CB 1.051 39.050 38.000 -0.001 0.000 1.412 290 I HN 0.769 nan 8.210 nan 0.000 0.531 291 G N 5.539 114.334 108.800 -0.007 0.000 3.105 291 G HA2 0.737 4.695 3.960 -0.004 0.000 0.277 291 G HA3 0.737 4.695 3.960 -0.004 0.000 0.277 291 G C -1.425 173.458 174.900 -0.029 0.000 1.375 291 G CA -0.160 44.933 45.100 -0.012 0.000 0.962 291 G HN 1.015 nan 8.290 nan 0.000 0.541 292 C N -1.949 117.331 119.300 -0.034 0.000 3.318 292 C HA 0.833 5.291 4.460 -0.004 0.000 0.322 292 C C -0.417 174.551 174.990 -0.035 0.000 1.398 292 C CA -1.221 57.767 59.018 -0.051 0.000 1.339 292 C CB 0.974 28.662 27.740 -0.087 0.000 1.668 292 C HN 0.675 nan 8.230 nan 0.000 0.462 293 M N 1.902 121.476 119.600 -0.044 0.000 2.342 293 M HA 0.426 4.904 4.480 -0.004 0.000 0.332 293 M C 1.231 177.502 176.300 -0.050 0.000 1.166 293 M CA -0.132 55.155 55.300 -0.022 0.000 1.086 293 M CB 1.243 33.818 32.600 -0.042 0.000 1.541 293 M HN 1.063 nan 8.290 nan 0.000 0.462 294 A N 1.508 124.316 122.820 -0.020 0.000 2.066 294 A HA -0.053 4.265 4.320 -0.004 0.000 0.218 294 A C 1.493 179.026 177.584 -0.084 0.000 1.157 294 A CA 1.210 53.196 52.037 -0.085 0.000 0.670 294 A CB -0.377 18.612 19.000 -0.018 0.000 0.804 294 A HN 0.867 nan 8.150 nan 0.000 0.453 295 E N 0.710 120.869 120.200 -0.068 0.000 2.502 295 E HA 0.013 4.360 4.350 -0.004 0.000 0.194 295 E C 0.393 176.948 176.600 -0.076 0.000 1.062 295 E CA 0.415 56.770 56.400 -0.075 0.000 0.867 295 E CB 0.065 29.713 29.700 -0.087 0.000 0.888 295 E HN 0.886 nan 8.360 nan 0.000 0.510 296 E N 0.030 120.182 120.200 -0.081 0.000 2.250 296 E HA 0.399 4.747 4.350 -0.004 0.000 0.269 296 E C 0.232 176.780 176.600 -0.086 0.000 1.018 296 E CA -0.614 55.740 56.400 -0.077 0.000 0.873 296 E CB 1.476 31.133 29.700 -0.072 0.000 1.134 296 E HN -0.010 nan 8.360 nan 0.000 0.403 297 T N -1.340 113.170 114.554 -0.074 0.000 2.619 297 T HA 0.211 4.559 4.350 -0.004 0.000 0.244 297 T C 1.303 175.963 174.700 -0.068 0.000 0.893 297 T CA 0.124 62.179 62.100 -0.075 0.000 1.093 297 T CB 0.305 69.136 68.868 -0.062 0.000 1.567 297 T HN 0.406 nan 8.240 nan 0.000 0.549 298 T N 1.398 115.917 114.554 -0.058 0.000 2.620 298 T HA -0.161 4.186 4.350 -0.004 0.000 0.267 298 T C 1.943 176.627 174.700 -0.027 0.000 1.044 298 T CA 2.274 64.348 62.100 -0.043 0.000 1.161 298 T CB -0.874 67.969 68.868 -0.042 0.000 0.862 298 T HN 0.516 nan 8.240 nan 0.000 0.438 299 I N 1.140 121.693 120.570 -0.028 0.000 2.142 299 I HA -0.117 4.051 4.170 -0.004 0.000 0.240 299 I C 3.006 179.129 176.117 0.010 0.000 1.078 299 I CA 1.517 62.818 61.300 0.003 0.000 1.343 299 I CB -0.966 37.041 38.000 0.011 0.000 1.046 299 I HN 0.354 nan 8.210 nan 0.000 0.405 300 G N 1.454 110.246 108.800 -0.013 0.000 2.421 300 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.216 300 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.216 300 G C 1.602 176.489 174.900 -0.022 0.000 1.171 300 G CA 0.494 45.583 45.100 -0.019 0.000 0.775 300 G HN 0.175 nan 8.290 nan 0.000 0.543 301 I N 1.456 122.001 120.570 -0.041 0.000 2.226 301 I HA -0.118 4.050 4.170 -0.004 0.000 0.245 301 I C 2.911 179.021 176.117 -0.013 0.000 1.100 301 I CA 1.508 62.775 61.300 -0.055 0.000 1.374 301 I CB -1.591 36.347 38.000 -0.103 0.000 1.057 301 I HN 0.113 nan 8.210 nan 0.000 0.413 302 T N 1.450 116.015 114.554 0.019 0.000 2.708 302 T HA -0.120 4.228 4.350 -0.004 0.000 0.266 302 T C 2.083 176.890 174.700 0.178 0.000 1.037 302 T CA 1.619 63.771 62.100 0.087 0.000 1.146 302 T CB -0.318 68.616 68.868 0.110 0.000 0.865 302 T HN 0.453 nan 8.240 nan 0.000 0.435 303 A N 1.488 124.383 122.820 0.125 0.000 1.908 303 A HA 0.110 4.427 4.320 -0.004 0.000 0.218 303 A C 2.634 180.274 177.584 0.094 0.000 1.181 303 A CA 1.908 54.014 52.037 0.114 0.000 0.627 303 A CB -1.110 17.913 19.000 0.039 0.000 0.818 303 A HN 0.516 nan 8.150 nan 0.000 0.445 304 A N -0.404 122.440 122.820 0.041 0.000 1.969 304 A HA 0.224 4.542 4.320 -0.004 0.000 0.218 304 A C 2.427 180.026 177.584 0.025 0.000 1.169 304 A CA 1.843 53.889 52.037 0.015 0.000 0.635 304 A CB -0.812 18.180 19.000 -0.014 0.000 0.810 304 A HN 1.004 nan 8.150 nan 0.000 0.445 305 A N -1.175 121.658 122.820 0.022 0.000 1.898 305 A HA -0.155 4.163 4.320 -0.004 0.000 0.216 305 A C 2.066 179.635 177.584 -0.025 0.000 1.181 305 A CA 1.435 53.457 52.037 -0.025 0.000 0.620 305 A CB -0.870 18.087 19.000 -0.072 0.000 0.819 305 A HN 0.648 nan 8.150 nan 0.000 0.442 306 H N -1.082 118.018 119.070 0.051 0.000 2.321 306 H HA -0.124 4.430 4.556 -0.003 0.000 0.300 306 H C 2.133 177.517 175.328 0.094 0.000 1.087 306 H CA 1.938 58.054 56.048 0.114 0.000 1.319 306 H CB -0.343 29.504 29.762 0.141 0.000 1.379 306 H HN 0.427 nan 8.280 nan 0.000 0.501 307 L N 1.002 122.323 121.223 0.164 0.000 2.046 307 L HA -0.090 4.248 4.340 -0.004 0.000 0.208 307 L C 2.546 179.453 176.870 0.061 0.000 1.077 307 L CA 1.842 56.730 54.840 0.079 0.000 0.747 307 L CB -0.772 41.291 42.059 0.007 0.000 0.896 307 L HN 0.164 nan 8.230 nan 0.000 0.432 308 A N -0.585 122.260 122.820 0.041 0.000 1.898 308 A HA -0.040 4.278 4.320 -0.004 0.000 0.216 308 A C 2.443 180.050 177.584 0.038 0.000 1.181 308 A CA 1.653 53.706 52.037 0.026 0.000 0.620 308 A CB -1.112 17.895 19.000 0.011 0.000 0.819 308 A HN 0.567 nan 8.150 nan 0.000 0.442 309 A N -0.101 122.731 122.820 0.020 0.000 1.898 309 A HA 0.188 4.506 4.320 -0.004 0.000 0.216 309 A C 2.497 180.135 177.584 0.090 0.000 1.181 309 A CA 1.994 54.025 52.037 -0.011 0.000 0.620 309 A CB -0.997 17.895 19.000 -0.180 0.000 0.819 309 A HN 1.034 nan 8.150 nan 0.000 0.442 310 A N -1.416 121.491 122.820 0.145 0.000 1.933 310 A HA -0.040 4.277 4.320 -0.004 0.000 0.218 310 A C 1.247 178.925 177.584 0.157 0.000 1.175 310 A CA 0.887 53.048 52.037 0.206 0.000 0.628 310 A CB -0.182 18.948 19.000 0.217 0.000 0.814 310 A HN 0.481 nan 8.150 nan 0.000 0.444 311 Q N -0.426 119.423 119.800 0.082 0.000 2.303 311 Q HA 0.198 4.536 4.340 -0.004 0.000 0.257 311 Q C 0.514 176.458 176.000 -0.093 0.000 0.941 311 Q CA -0.165 55.634 55.803 -0.007 0.000 0.931 311 Q CB 1.718 30.448 28.738 -0.013 0.000 1.215 311 Q HN 0.585 nan 8.270 nan 0.000 0.437 312 K N 2.940 123.151 120.400 -0.314 0.000 2.148 312 K HA -0.160 4.157 4.320 -0.004 0.000 0.204 312 K C 1.057 177.508 176.600 -0.248 0.000 1.050 312 K CA 1.285 57.236 56.287 -0.560 0.000 0.942 312 K CB 0.326 32.224 32.500 -1.004 0.000 0.724 312 K HN 0.357 nan 8.250 nan 0.000 0.446 313 N N 0.740 119.343 118.700 -0.161 0.000 2.512 313 N HA -0.017 4.721 4.740 -0.004 0.000 0.183 313 N C -0.023 175.458 175.510 -0.048 0.000 1.073 313 N CA 0.353 53.350 53.050 -0.089 0.000 0.911 313 N CB 0.099 38.545 38.487 -0.068 0.000 0.964 313 N HN 0.163 nan 8.380 nan 0.000 0.447 314 I N 1.299 121.845 120.570 -0.041 0.000 2.241 314 I HA 0.040 4.208 4.170 -0.004 0.000 0.294 314 I C 0.977 177.096 176.117 0.003 0.000 1.145 314 I CA -0.084 61.209 61.300 -0.012 0.000 1.261 314 I CB 0.332 38.330 38.000 -0.004 0.000 1.475 314 I HN 0.151 nan 8.210 nan 0.000 0.533 315 T N 2.032 116.590 114.554 0.006 0.000 3.107 315 T HA 0.229 4.576 4.350 -0.004 0.000 0.249 315 T C 0.861 175.580 174.700 0.031 0.000 1.096 315 T CA 0.050 62.163 62.100 0.022 0.000 1.012 315 T CB 0.189 69.067 68.868 0.017 0.000 0.977 315 T HN 0.410 nan 8.240 nan 0.000 0.527 316 R N -0.032 120.485 120.500 0.028 0.000 2.808 316 R HA 0.793 5.131 4.340 -0.004 0.000 0.272 316 R C -1.626 174.693 176.300 0.032 0.000 0.995 316 R CA -0.881 55.240 56.100 0.034 0.000 0.917 316 R CB 2.351 32.671 30.300 0.034 0.000 1.217 316 R HN 0.227 nan 8.270 nan 0.000 0.471 317 A N 0.904 123.748 122.820 0.040 0.000 2.427 317 A HA 0.420 4.737 4.320 -0.004 0.000 0.298 317 A C -1.572 176.036 177.584 0.041 0.000 1.036 317 A CA -0.557 51.501 52.037 0.035 0.000 0.701 317 A CB 1.664 20.686 19.000 0.037 0.000 1.250 317 A HN 0.710 nan 8.150 nan 0.000 0.412 318 D N 2.404 122.814 120.400 0.018 0.000 2.513 318 D HA 0.424 5.062 4.640 -0.004 0.000 0.295 318 D C -1.175 175.103 176.300 -0.037 0.000 1.202 318 D CA 0.052 54.056 54.000 0.006 0.000 0.849 318 D CB 0.029 40.834 40.800 0.008 0.000 1.116 318 D HN 0.326 nan 8.370 nan 0.000 0.502 319 L N 2.631 123.822 121.223 -0.054 0.000 2.599 319 L HA 0.369 4.707 4.340 -0.004 0.000 0.241 319 L C 0.094 176.769 176.870 -0.325 0.000 1.207 319 L CA -0.388 54.368 54.840 -0.139 0.000 0.987 319 L CB 0.779 42.783 42.059 -0.092 0.000 1.318 319 L HN 0.190 nan 8.230 nan 0.000 0.458 320 D N -0.300 119.871 120.400 -0.381 0.000 2.462 320 D HA 0.092 4.730 4.640 -0.004 0.000 0.221 320 D C 1.416 177.327 176.300 -0.649 0.000 1.173 320 D CA 0.043 53.610 54.000 -0.722 0.000 0.831 320 D CB 0.699 41.380 40.800 -0.197 0.000 1.001 320 D HN 0.233 nan 8.370 nan 0.000 0.499 321 A N 0.930 123.470 122.820 -0.466 0.000 1.972 321 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 321 A C 2.262 179.670 177.584 -0.293 0.000 1.169 321 A CA 2.109 53.949 52.037 -0.328 0.000 0.635 321 A CB -1.016 17.848 19.000 -0.226 0.000 0.810 321 A HN 0.408 nan 8.150 nan 0.000 0.446 322 T N -3.508 110.826 114.554 -0.366 0.000 3.023 322 T HA -0.024 4.324 4.350 -0.004 0.000 0.266 322 T C 1.370 176.059 174.700 -0.017 0.000 1.093 322 T CA 0.929 62.919 62.100 -0.182 0.000 1.129 322 T CB -0.571 68.218 68.868 -0.132 0.000 0.899 322 T HN 0.214 nan 8.240 nan 0.000 0.491 323 F N 2.335 122.260 119.950 -0.041 0.000 2.408 323 F HA 0.297 4.825 4.527 0.001 0.000 0.300 323 F C 2.373 178.143 175.800 -0.049 0.000 1.090 323 F CA -0.032 57.952 58.000 -0.027 0.000 1.427 323 F CB -1.093 37.895 39.000 -0.020 0.000 1.070 323 F HN 0.425 nan 8.300 nan 0.000 0.549 324 G N -0.499 108.341 108.800 0.066 0.000 3.159 324 G HA2 0.285 4.243 3.960 -0.004 0.000 0.232 324 G HA3 0.285 4.243 3.960 -0.004 0.000 0.232 324 G C 0.461 175.358 174.900 -0.004 0.000 1.116 324 G CA -0.208 44.895 45.100 0.005 0.000 0.767 324 G HN 0.094 nan 8.290 nan 0.000 0.547 325 L N 0.642 121.867 121.223 0.002 0.000 2.371 325 L HA 0.283 4.621 4.340 -0.004 0.000 0.272 325 L C 1.325 178.203 176.870 0.012 0.000 1.124 325 L CA -0.678 54.159 54.840 -0.005 0.000 0.816 325 L CB 1.278 43.328 42.059 -0.015 0.000 1.129 325 L HN 0.025 nan 8.230 nan 0.000 0.448 326 E N 0.640 120.844 120.200 0.006 0.000 2.112 326 E HA -0.032 4.315 4.350 -0.004 0.000 0.190 326 E C 0.577 177.183 176.600 0.010 0.000 0.979 326 E CA 0.829 57.235 56.400 0.010 0.000 0.814 326 E CB 0.424 30.128 29.700 0.007 0.000 0.762 326 E HN 0.684 nan 8.360 nan 0.000 0.460 327 T N -1.386 113.171 114.554 0.005 0.000 2.792 327 T HA 0.587 4.935 4.350 -0.004 0.000 0.303 327 T C -1.857 172.842 174.700 -0.001 0.000 1.310 327 T CA -0.373 61.730 62.100 0.005 0.000 1.007 327 T CB 1.683 70.554 68.868 0.005 0.000 1.335 327 T HN -0.018 nan 8.240 nan 0.000 0.504 328 A N 2.902 125.722 122.820 -0.000 0.000 2.292 328 A HA 0.707 5.024 4.320 -0.004 0.000 0.319 328 A C -1.583 175.995 177.584 -0.010 0.000 1.206 328 A CA -1.511 50.520 52.037 -0.010 0.000 0.835 328 A CB 0.812 19.807 19.000 -0.008 0.000 1.164 328 A HN 0.717 nan 8.150 nan 0.000 0.505 329 P HA 0.108 nan 4.420 nan 0.000 0.245 329 P C 0.033 177.303 177.300 -0.049 0.000 1.212 329 P CA 0.624 63.703 63.100 -0.035 0.000 0.774 329 P CB 0.252 31.912 31.700 -0.066 0.000 0.999 330 V N -1.242 118.645 119.914 -0.046 0.000 3.206 330 V HA 0.368 4.486 4.120 -0.004 0.000 0.305 330 V C -0.868 175.201 176.094 -0.043 0.000 1.257 330 V CA -0.536 61.726 62.300 -0.063 0.000 1.057 330 V CB 2.483 34.170 31.823 -0.226 0.000 1.075 330 V HN -0.166 nan 8.190 nan 0.000 0.443 331 T N 2.281 116.800 114.554 -0.059 0.000 2.829 331 T HA 0.730 5.078 4.350 -0.004 0.000 0.282 331 T C 0.130 174.800 174.700 -0.050 0.000 0.990 331 T CA 0.687 62.763 62.100 -0.041 0.000 1.028 331 T CB 0.942 69.793 68.868 -0.028 0.000 0.951 331 T HN 1.779 nan 8.240 nan 0.000 0.460 332 G N 1.660 110.449 108.800 -0.019 0.000 2.627 332 G HA2 0.365 4.323 3.960 -0.004 0.000 0.214 332 G HA3 0.365 4.323 3.960 -0.004 0.000 0.214 332 G C 0.257 175.161 174.900 0.007 0.000 1.331 332 G CA -0.314 44.786 45.100 0.001 0.000 0.891 332 G HN 1.862 nan 8.290 nan 0.000 0.539 333 G N -2.440 106.380 108.800 0.034 0.000 2.698 333 G HA2 0.187 4.144 3.960 -0.004 0.000 0.233 333 G HA3 0.187 4.144 3.960 -0.004 0.000 0.233 333 G C 0.423 175.345 174.900 0.036 0.000 1.352 333 G CA 0.429 45.558 45.100 0.049 0.000 0.879 333 G HN 2.081 nan 8.290 nan 0.000 0.567 334 V N 0.803 120.735 119.914 0.030 0.000 2.617 334 V HA 0.376 4.494 4.120 -0.004 0.000 0.304 334 V C 1.451 177.566 176.094 0.034 0.000 1.040 334 V CA 1.012 63.327 62.300 0.025 0.000 1.149 334 V CB 1.126 32.950 31.823 0.003 0.000 0.914 334 V HN 1.243 nan 8.190 nan 0.000 0.487 335 S N 3.447 119.183 115.700 0.061 0.000 2.603 335 S HA 0.278 4.746 4.470 -0.004 0.000 0.268 335 S C 0.841 175.513 174.600 0.121 0.000 1.317 335 S CA -0.734 57.510 58.200 0.073 0.000 1.012 335 S CB 0.747 63.988 63.200 0.068 0.000 0.926 335 S HN 0.498 nan 8.310 nan 0.000 0.539 336 L N 2.231 123.515 121.223 0.103 0.000 2.465 336 L HA 0.224 4.562 4.340 -0.004 0.000 0.224 336 L C 1.343 178.343 176.870 0.217 0.000 1.145 336 L CA 0.823 55.746 54.840 0.138 0.000 0.834 336 L CB -1.056 41.050 42.059 0.078 0.000 0.944 336 L HN 0.753 nan 8.230 nan 0.000 0.451 337 E N 1.050 121.344 120.200 0.156 0.000 2.452 337 E HA 0.150 4.498 4.350 -0.004 0.000 0.261 337 E C 0.171 176.782 176.600 0.018 0.000 0.987 337 E CA 0.001 56.449 56.400 0.080 0.000 0.926 337 E CB 0.668 30.384 29.700 0.026 0.000 0.934 337 E HN 0.249 nan 8.360 nan 0.000 0.452 338 A N 6.083 128.775 122.820 -0.213 0.000 2.805 338 A HA 0.196 4.514 4.320 -0.004 0.000 0.301 338 A C -0.590 176.664 177.584 -0.550 0.000 1.557 338 A CA -0.293 51.291 52.037 -0.754 0.000 1.254 338 A CB -0.377 18.398 19.000 -0.376 0.000 1.114 338 A HN 0.564 nan 8.150 nan 0.000 0.553 339 K N 2.115 122.154 120.400 -0.601 0.000 2.426 339 K HA 0.618 4.936 4.320 -0.004 0.000 0.251 339 K C -2.767 173.563 176.600 -0.450 0.000 0.941 339 K CA -1.903 54.080 56.287 -0.506 0.000 0.808 339 K CB 2.443 34.797 32.500 -0.244 0.000 1.265 339 K HN 0.090 nan 8.250 nan 0.000 0.432 340 P HA -0.089 nan 4.420 nan 0.000 0.222 340 P C 0.146 177.422 177.300 -0.040 0.000 1.153 340 P CA 0.426 63.334 63.100 -0.320 0.000 0.798 340 P CB 0.242 31.633 31.700 -0.515 0.000 0.796 341 L N 1.210 122.375 121.223 -0.096 0.000 2.276 341 L HA 0.296 4.633 4.340 -0.004 0.000 0.286 341 L C -0.469 176.402 176.870 0.002 0.000 1.061 341 L CA -0.411 54.406 54.840 -0.038 0.000 0.807 341 L CB 0.215 42.234 42.059 -0.067 0.000 1.177 341 L HN -0.186 nan 8.230 nan 0.000 0.429 342 L N 5.814 127.044 121.223 0.011 0.000 2.337 342 L HA 0.457 4.795 4.340 -0.004 0.000 0.269 342 L C -0.260 176.584 176.870 -0.043 0.000 1.018 342 L CA -0.424 54.421 54.840 0.009 0.000 0.876 342 L CB 0.814 42.886 42.059 0.021 0.000 1.236 342 L HN 0.604 nan 8.230 nan 0.000 0.436 343 E N 4.202 124.377 120.200 -0.041 0.000 2.229 343 E HA 0.410 4.758 4.350 -0.004 0.000 0.283 343 E C -0.687 175.874 176.600 -0.064 0.000 1.030 343 E CA -0.475 55.887 56.400 -0.063 0.000 0.836 343 E CB 1.830 31.506 29.700 -0.041 0.000 1.068 343 E HN 0.464 nan 8.360 nan 0.000 0.401 344 L N 2.515 123.670 121.223 -0.115 0.000 2.350 344 L HA 0.350 4.687 4.340 -0.004 0.000 0.275 344 L C 1.002 177.909 176.870 0.061 0.000 1.099 344 L CA -0.521 54.270 54.840 -0.081 0.000 0.808 344 L CB 0.868 42.785 42.059 -0.237 0.000 1.149 344 L HN 0.627 nan 8.230 nan 0.000 0.442 345 G N 0.939 109.814 108.800 0.124 0.000 2.510 345 G HA2 0.178 4.135 3.960 -0.004 0.000 0.280 345 G HA3 0.178 4.135 3.960 -0.004 0.000 0.280 345 G C 0.356 175.379 174.900 0.205 0.000 1.386 345 G CA -0.269 44.914 45.100 0.137 0.000 1.047 345 G HN 0.642 nan 8.290 nan 0.000 0.527 346 E N -0.313 119.969 120.200 0.138 0.000 2.463 346 E HA 0.252 4.599 4.350 -0.004 0.000 0.193 346 E C 1.326 177.972 176.600 0.077 0.000 1.041 346 E CA -0.183 56.284 56.400 0.112 0.000 0.879 346 E CB 0.383 30.131 29.700 0.080 0.000 0.997 346 E HN 0.474 nan 8.360 nan 0.000 0.478 347 A N 1.193 124.069 122.820 0.093 0.000 2.466 347 A HA 0.445 4.763 4.320 -0.004 0.000 0.238 347 A C 0.458 178.074 177.584 0.053 0.000 1.074 347 A CA 0.240 52.319 52.037 0.071 0.000 0.774 347 A CB 0.329 19.379 19.000 0.083 0.000 1.015 347 A HN 0.156 nan 8.150 nan 0.000 0.498 348 A N 1.015 123.853 122.820 0.030 0.000 2.363 348 A HA 0.610 4.928 4.320 -0.004 0.000 0.270 348 A C 1.363 178.943 177.584 -0.007 0.000 1.121 348 A CA 0.703 52.741 52.037 0.002 0.000 0.800 348 A CB -0.644 18.359 19.000 0.006 0.000 1.052 348 A HN 2.876 nan 8.150 nan 0.000 0.493 349 G N 0.474 109.241 108.800 -0.056 0.000 2.531 349 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.274 349 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.274 349 G C 0.739 175.559 174.900 -0.133 0.000 1.159 349 G CA 0.453 45.502 45.100 -0.085 0.000 0.969 349 G HN 1.086 nan 8.290 nan 0.000 0.554 350 L N 2.063 123.262 121.223 -0.040 0.000 2.446 350 L HA 0.391 4.728 4.340 -0.004 0.000 0.219 350 L C 2.229 179.174 176.870 0.125 0.000 1.116 350 L CA 0.976 55.831 54.840 0.026 0.000 0.844 350 L CB -0.324 41.780 42.059 0.076 0.000 0.970 350 L HN 2.072 nan 8.230 nan 0.000 0.457 351 G N 1.572 110.432 108.800 0.100 0.000 2.225 351 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.264 351 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.264 351 G C -0.115 174.833 174.900 0.080 0.000 1.060 351 G CA 0.023 45.183 45.100 0.099 0.000 0.833 351 G HN 0.289 nan 8.290 nan 0.000 0.498 352 I N 0.718 121.339 120.570 0.084 0.000 2.509 352 I HA 0.659 4.826 4.170 -0.004 0.000 0.293 352 I C 0.429 176.516 176.117 -0.050 0.000 1.020 352 I CA -0.440 60.851 61.300 -0.015 0.000 1.088 352 I CB 2.258 40.219 38.000 -0.066 0.000 1.267 352 I HN 0.389 nan 8.210 nan 0.000 0.430 353 S N 4.127 119.725 115.700 -0.171 0.000 2.618 353 S HA 0.607 5.074 4.470 -0.004 0.000 0.277 353 S C -1.095 173.401 174.600 -0.175 0.000 1.138 353 S CA -0.736 57.409 58.200 -0.091 0.000 0.844 353 S CB 2.502 65.741 63.200 0.064 0.000 1.127 353 S HN 0.739 nan 8.310 nan 0.000 0.474 354 H N 0.000 118.994 119.070 -0.126 0.000 2.539 354 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 354 H CA 0.000 55.994 56.048 -0.090 0.000 1.023 354 H CB 0.000 29.726 29.762 -0.060 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496